Gaussian 09 GINC-KIMIK2019 CBGUSER 000182660 EM64L-G09RevD.01 16-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 235.6015999999999 0 1 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25006.inp" -scrdir="/scratch/" chk=000182660.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 000182660 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 35 16 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 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 15 17 17 17 16 14 17 16 5 8 9 11 16 18 7 8 12 10 13 19 10 20 21 22 23 24 15 25 14 26 15 27 28 29 30 1.7952 1.3769 1.4475 1.1887 1.514 1.376 1.4312 1.5298 1.5187 1.1251 1.4229 1.4285 1.4299 1.4348 1.4203 1.0915 1.3695 1.0902 1.0897 1.0986 1.0988 1.0967 1.3729 1.0914 1.3849 1.0874 1.4272 1.0856 1.0986 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 8 4 4 4 11 11 16 7 7 8 6 6 10 4 4 6 4 4 10 7 7 9 5 5 5 22 22 23 6 6 15 7 7 14 2 2 13 12 12 14 1 1 3 2 2 2 28 28 29 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 9 9 11 16 18 16 18 18 8 12 12 10 13 13 6 19 19 10 20 20 9 21 21 22 23 24 23 24 24 15 25 25 14 26 26 13 15 15 14 27 27 3 5 5 28 29 30 29 30 30 118.2841 121.4507 118.5371 120.0113 112.0713 108.2307 109.4674 109.4707 108.1055 109.4713 119.3936 119.2049 121.4014 118.7792 119.6665 121.5541 120.6216 120.8268 118.5509 120.5135 118.9407 120.5454 120.6788 118.41 120.9107 110.6212 112.1326 111.7356 107.081 107.6221 107.4093 121.1234 118.564 120.3125 119.1559 120.5386 120.3053 113.5097 124.4323 122.058 118.7909 120.7879 120.4212 119.1039 110.9935 129.9003 101.6089 110.4249 110.437 110.8841 110.8577 112.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 16 16 16 18 18 18 4 4 11 11 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 4 4 20 20 6 6 25 25 7 7 26 26 2 2 13 13 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 15 15 15 15 13 15 28 29 30 11 16 18 11 16 18 6 19 6 19 10 20 10 20 22 23 24 22 23 24 22 23 24 1 3 1 3 1 3 10 13 10 13 4 19 4 19 15 25 15 25 9 21 9 21 14 26 14 26 7 21 7 21 14 27 14 27 2 15 2 15 12 27 12 27 179.2709 -0.8179 -179.6387 62.6615 -61.9641 -60.4972 60.3164 179.5688 119.1536 -120.0329 -0.7805 179.2956 -1.0225 -0.3501 179.3318 -179.1665 1.0583 0.4894 -179.2857 -52.8868 66.575 -172.7702 -172.9803 -53.5185 67.1363 67.8391 -172.6991 -52.0443 92.1366 -87.2943 -145.4472 35.1218 -27.1133 153.4557 0.2951 -179.8406 -179.6091 0.2551 -0.0396 -179.7286 179.8625 0.1734 -0.2028 179.7124 179.8949 -0.1899 -0.1606 179.599 179.9779 -0.2625 -0.1568 179.9845 179.7036 -0.1551 -0.2284 -179.982 179.5431 -0.2105 0.049 179.9554 -179.8647 0.0417 179.9147 0.0011 -0.2263 179.8601 -179.8502 0.2431 0.0538 -179.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7703 LenP2D= 25216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00310 0.00355 0.01061 0.01407 0.01700 0.01732 0.01755 0.01897 0.01918 0.01946 0.01991 0.02005 0.02048 0.02065 0.02071 0.02106 0.02145 0.02210 0.02231 0.04268 0.04622 0.05182 0.05524 0.05708 0.06515 0.10037 0.10620 0.12898 0.14897 0.15875 0.15980 0.16000 0.16001 0.16003 0.16004 0.16023 0.16062 0.16102 0.16211 0.16406 0.17060 0.18228 0.22288 0.22606 0.23475 0.23611 0.24361 0.24619 0.24742 0.24965 0.25375 0.26223 0.29544 0.29982 0.31138 0.31535 0.33368 0.33827 0.33893 0.33909 0.34116 0.34407 0.34546 0.34644 0.34761 0.34810 0.34981 0.35289 0.35984 0.36741 0.38613 0.39327 0.39690 0.40388 0.41553 0.41904 0.43024 0.47235 0.48248 0.49570 0.51555 0.54939 0.98870 RFO step: Lambda=-3.98446905D-09. 1 2 0.00059134 0.00000017 0.00000013 0.00000001 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 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 3.62647 2.65132 2.76927 2.31411 2.90765 2.64476 2.71159 2.92819 2.88488 2.08496 2.74242 2.70500 2.70508 2.71394 2.69528 2.07457 2.63439 2.07169 2.07131 2.08500 2.08365 2.08714 2.63842 2.07194 2.64792 2.06884 2.71188 2.06697 2.07832 2.09255 2.09235 2.06211 2.11388 2.08721 2.08186 1.96750 1.89469 1.88737 1.92767 1.91669 1.86672 2.08427 2.06717 2.13175 2.06538 2.08617 2.13162 2.11432 2.10153 2.06729 2.11062 2.07879 2.09377 2.10986 2.07632 2.09700 1.90603 1.94043 1.93961 1.89137 1.89752 1.88778 2.11927 2.07614 2.08777 2.10318 2.10468 2.07533 2.02152 2.15995 2.10172 2.08887 2.08916 2.10516 2.08790 1.94106 2.25386 1.83120 1.94612 1.94501 1.91190 1.91260 1.91516 3.12278 -0.01816 -3.12901 1.08604 -1.06062 -1.12661 1.01483 3.03419 1.99172 -2.15002 -0.13066 3.11120 -0.03989 -0.00720 3.12489 -3.10567 0.03866 0.01309 -3.12576 -1.00763 1.07851 -3.10089 -3.13049 -1.04435 1.05944 1.09805 -3.09900 -0.99521 1.42302 -1.68919 -2.69481 0.47616 -0.60969 2.56129 0.00612 3.14133 -3.13239 0.00281 -0.00229 -3.13457 3.13611 0.00383 -0.00093 3.13751 -3.13935 -0.00091 -0.00039 3.13632 -3.13542 0.00129 -0.00287 -3.14030 3.13208 -0.00535 -0.00926 3.13727 3.12957 -0.00707 -0.00094 3.13976 -3.13936 0.00134 -3.13998 0.00099 -0.00248 3.13849 -3.14133 0.00115 0.00094 -3.13976 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 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3.62637 2.65135 2.76926 2.31411 2.90772 2.64477 2.71157 2.92821 2.88478 2.08495 2.74246 2.70498 2.70507 2.71392 2.69528 2.07457 2.63442 2.07169 2.07131 2.08501 2.08365 2.08714 2.63844 2.07194 2.64792 2.06884 2.71185 2.06696 2.07833 2.09255 2.09234 2.06209 2.11391 2.08718 2.08187 1.96738 1.89467 1.88734 1.92771 1.91669 1.86685 2.08428 2.06716 2.13174 2.06537 2.08615 2.13165 2.11431 2.10152 2.06732 2.11061 2.07884 2.09373 2.10986 2.07635 2.09696 1.90601 1.94041 1.93963 1.89136 1.89751 1.88782 2.11929 2.07614 2.08776 2.10318 2.10469 2.07530 2.02150 2.15995 2.10174 2.08885 2.08913 2.10520 2.08789 1.94111 2.25382 1.83123 1.94612 1.94500 1.91189 1.91259 1.91515 3.12284 -0.01824 -3.12896 1.08609 -1.06057 -1.12734 1.01406 3.03356 1.99083 -2.15095 -0.13145 3.11108 -0.04003 -0.00717 3.12491 -3.10554 0.03879 0.01307 -3.12578 -1.00801 1.07809 -3.10125 -3.13080 -1.04470 1.05915 1.09755 -3.09953 -0.99569 1.42375 -1.68841 -2.69421 0.47682 -0.60899 2.56204 0.00615 3.14134 -3.13239 0.00280 -0.00232 -3.13459 3.13610 0.00383 -0.00094 3.13754 -3.13939 -0.00091 -0.00040 3.13630 -3.13542 0.00129 -0.00286 -3.14031 3.13208 -0.00537 -0.00925 3.13729 3.12958 -0.00707 -0.00090 3.13982 -3.13936 0.00136 -3.14008 0.00102 -0.00257 3.13853 -3.14124 0.00123 0.00088 -3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002529 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230694e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 15 17 17 17 16 14 17 16 5 8 9 11 16 18 7 8 12 10 13 19 10 20 21 22 23 24 15 25 14 26 15 27 28 29 30 1.919 1.403 1.4654 1.2246 1.5387 1.3995 1.4349 1.5495 1.5266 1.1033 1.4512 1.4314 1.4315 1.4362 1.4263 1.0978 1.3941 1.0963 1.0961 1.1033 1.1026 1.1045 1.3962 1.0964 1.4012 1.0948 1.4351 1.0938 1.0998 1.1073 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 5 5 8 4 4 4 11 11 16 7 7 8 6 6 10 4 4 6 4 4 10 7 7 9 5 5 5 22 22 23 6 6 15 7 7 14 2 2 13 12 12 14 1 1 3 2 2 2 28 28 29 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 8 9 9 11 16 18 16 18 18 8 12 12 10 13 13 6 19 19 10 20 20 9 21 21 22 23 24 23 24 24 15 25 25 14 26 26 13 15 15 14 27 27 3 5 5 28 29 30 29 30 30 118.1501 121.1166 119.5885 119.2817 112.7293 108.5575 108.1382 110.4476 109.8183 106.9551 119.4199 118.4399 122.14 118.3376 119.5285 122.1329 121.1416 120.4091 118.4472 120.9294 119.106 119.9645 120.8859 118.9642 120.1493 109.2073 111.1782 111.1315 108.3675 108.72 108.1615 121.4253 118.9539 119.6205 120.5031 120.5891 118.9074 115.8245 123.7558 120.4197 119.6833 119.6998 120.6169 119.6279 111.2147 129.1368 104.9201 111.5042 111.4408 109.5439 109.5839 109.7305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 16 16 16 18 18 18 4 4 11 11 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 4 4 20 20 6 6 25 25 7 7 26 26 2 2 13 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 15 15 15 13 15 28 29 30 11 16 18 11 16 18 6 19 6 19 10 20 10 20 22 23 24 22 23 24 22 23 24 1 3 1 3 1 3 10 13 10 13 4 19 4 19 15 25 15 25 9 21 9 21 14 26 14 26 7 21 7 21 14 27 14 27 2 15 2 15 12 27 12 178.922 -1.0406 -179.279 62.2258 -60.7689 -64.5502 58.1452 173.8464 114.1172 -123.1873 -7.4861 178.2588 -2.2852 -0.4127 179.0433 -177.9418 2.2148 0.7503 -179.0931 -57.7329 61.7938 -177.6677 -179.3637 -59.837 60.7015 62.9135 -177.5597 -57.0213 81.5328 -96.7836 -154.4014 27.2822 -34.9326 146.7511 0.3508 179.9848 -179.4727 0.1612 -0.1311 -179.5975 179.6857 0.2193 -0.0531 179.7663 -179.8716 -0.0522 -0.0223 179.6977 -179.6462 0.0738 -0.1643 -179.9259 179.4552 -0.3063 -0.5307 179.7526 179.3113 -0.4053 -0.0541 179.8951 -179.8724 0.0769 -179.9073 0.0567 -0.1418 179.8221 -179.9851 0.0661 0.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.068957 0.000000 2.590707 8.685022 0.000000 3.464487 6.377301 3.219440 0.000000 2.735496 7.878647 2.456734 1.513974 0.000000 5.357899 4.172735 4.627705 2.436466 3.837584 0.000000 5.726621 3.627922 5.583547 2.828275 4.341617 1.422898 0.000000 4.263580 5.600176 3.317467 1.376028 2.521810 1.428459 2.461772 0.000000 4.005062 6.031348 4.486649 1.431159 2.531907 2.819487 2.437123 2.431390 0.000000 5.110047 4.801118 5.496224 2.431906 3.797440 2.459514 1.434833 2.814815 1.369524 0.000000 4.001258 8.483360 2.924163 2.524487 1.529812 4.430326 5.122295 3.102700 3.607515 4.756096 0.000000 6.427765 3.699948 5.322137 3.747586 5.014413 1.429923 2.460662 2.492725 4.249260 3.765985 5.407362 0.000000 7.021776 2.309841 6.898709 4.248504 5.761930 2.458166 1.420336 3.759785 3.738952 2.491792 6.497152 2.823644 0.000000 7.814075 1.376931 7.328950 5.059527 6.546906 2.799455 2.419103 4.227816 4.856184 3.743595 7.142133 2.410184 1.384933 0.000000 7.569648 2.480972 6.649811 4.877427 6.248608 2.441063 2.834602 3.748317 5.085032 4.268968 6.686846 1.372858 2.460332 1.427213 0.000000 1.795230 8.407616 1.188695 2.457088 1.518722 4.347630 5.049391 3.018253 3.552580 4.694942 2.489118 5.320627 6.425042 7.063597 6.602559 0.000000 10.085197 1.447548 9.451441 7.444058 8.906955 5.084803 4.841151 6.490788 7.277684 6.121729 9.411010 4.242464 3.648973 2.424921 2.871547 9.327747 0.000000 2.684281 8.434537 3.277712 2.166441 1.125141 4.602705 4.813177 3.433624 2.580192 3.948916 2.162426 5.894088 6.206791 7.158749 7.043754 2.170633 9.567623 0.000000 4.404949 6.224384 2.802240 2.150408 2.748311 2.173098 3.442106 1.091532 3.430203 3.906290 2.988142 2.707857 4.628032 4.853256 4.076010 2.898087 6.932878 3.827828 0.000000 3.900852 6.938961 4.865294 2.178729 2.708293 3.909491 3.431369 3.407339 1.090224 2.140519 3.818119 5.339326 4.629146 5.835150 6.153864 3.777764 8.239490 2.278536 4.318051 0.000000 5.787874 4.896135 6.476048 3.428424 4.675134 3.438838 2.175801 3.904495 2.143929 1.089734 5.655149 4.632710 2.708311 4.084883 4.899548 5.599680 6.307222 4.626275 4.995928 2.483402 0.000000 4.839989 8.262987 3.968762 2.731867 2.175107 4.451979 4.976050 3.330360 3.527184 4.560656 1.098610 5.459218 6.281656 6.976327 6.636652 3.449738 9.229934 2.551051 3.417062 3.708654 5.375051 0.000000 4.450190 8.309316 2.703559 2.860532 2.194168 4.244050 5.197523 2.931468 4.151017 5.132055 1.098825 4.968345 6.513416 6.952659 6.293903 2.712160 9.095496 3.098233 2.457291 4.586027 6.125391 1.767347 0.000000 4.130859 9.573802 3.182464 3.480869 2.187632 5.505072 6.173559 4.147293 4.467802 5.704040 1.096713 6.469405 7.561263 8.231714 7.765911 2.814034 10.504202 2.462794 3.951873 4.476812 6.544321 1.771789 1.769553 0.000000 6.502288 4.612141 4.997746 4.079101 5.111450 2.174418 3.441489 2.708598 4.875892 4.631256 5.321868 1.091363 3.914902 3.409779 2.142016 5.232774 4.920126 6.110989 2.464468 5.945874 5.577305 5.493549 4.685071 6.324078 0.000000 7.542076 2.503952 7.711388 4.899586 6.385452 3.448035 2.183911 4.642000 4.101681 2.738721 7.189761 3.910916 1.087433 2.149523 3.443571 7.123742 3.950442 6.670100 5.586029 4.812325 2.501324 6.903396 7.328630 8.221947 5.002228 0.000000 8.431408 2.762705 7.325894 5.846923 7.153969 3.430434 3.920113 4.632435 6.147197 5.354576 7.498510 2.142225 3.436102 2.187387 1.085636 7.412764 2.566110 8.008387 4.777524 7.222696 5.967089 7.473265 6.992174 8.560481 2.479401 4.329487 0.000000 10.941337 1.985542 10.449603 8.318117 9.806272 6.025991 5.606312 7.448849 8.016551 6.780503 10.350195 5.289137 4.292098 3.259658 3.928328 10.269211 1.098613 10.401835 7.955350 8.920110 6.810631 10.123626 10.088872 11.445201 6.007487 4.336857 3.663280 0.000000 10.362386 2.096632 9.495327 7.529499 8.948478 5.145937 5.077481 6.500039 7.482513 6.403965 9.276540 4.176417 4.020361 2.745436 2.859952 9.431987 1.093479 9.666433 6.846205 8.475456 6.681505 9.038545 8.887333 10.366630 4.727102 4.445502 2.370013 1.805305 0.000000 9.892282 2.096875 9.218300 7.520641 8.943407 5.139879 5.067005 6.494220 7.468590 6.389391 9.513337 4.174830 4.010292 2.740794 2.861197 9.186111 1.093603 9.657141 6.841973 8.457958 6.663210 9.457205 9.139046 10.590466 4.727390 4.432786 2.378804 1.805121 1.814826 0.000000 1.0472251 0.1808985 0.1754847 -9.95299 -9.94077 -9.92192 -9.91859 -9.91599 -9.91401 -9.91330 -9.90920 -9.90800 -9.90661 -9.89973 -9.89791 -9.18064 -7.00461 -6.99433 -6.99208 -1.03393 -0.98579 -0.81080 -0.79040 -0.76750 -0.73298 -0.71196 -0.67926 -0.67472 -0.63304 -0.60405 -0.57806 -0.55233 -0.54804 -0.49417 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3.107785 2.548018 4.552131 6.082460 1.788803 0.000000 4.356707 9.721953 3.066843 3.529848 2.203375 5.572741 6.256447 4.213850 4.521242 5.778736 1.104467 6.547793 7.649035 8.349522 7.865128 2.796545 10.641266 2.522934 4.017361 4.536557 6.611590 1.794269 1.787398 0.000000 6.387782 4.655748 5.146798 4.129391 5.173036 2.184226 3.469540 2.735449 4.913268 4.659387 5.452470 1.096425 3.932368 3.443169 2.159797 5.267443 4.944603 6.140027 2.496846 5.991931 5.616487 5.737826 4.769401 6.417576 0.000000 7.477679 2.559789 7.938139 4.954206 6.467690 3.485020 2.195910 4.680614 4.148138 2.760870 7.262479 3.930489 1.094785 2.155239 3.447002 7.229595 4.022205 6.735317 5.629865 4.854901 2.537385 6.995741 7.316740 8.318046 5.026870 0.000000 8.293401 2.780851 7.504801 5.900064 7.221360 3.452855 3.945596 4.661902 6.188835 5.381192 7.613546 2.158471 3.452477 2.203322 1.093793 7.466189 2.576464 8.045923 4.810822 7.268220 6.009039 7.691981 7.041265 8.653891 2.480031 4.348242 0.000000 10.891009 2.046215 10.723499 8.466636 9.971378 6.134803 5.731753 7.558365 8.174545 6.925208 10.527938 5.355358 4.421537 3.331578 3.965409 10.425246 1.099801 10.554049 8.051725 9.084588 6.985546 10.381775 10.171201 11.622379 6.041066 4.482119 3.670663 0.000000 10.283236 2.136204 9.705326 7.636658 9.067579 5.219562 5.161123 6.574926 7.590331 6.497240 9.419015 4.222699 4.103002 2.796676 2.886986 9.533431 1.107331 9.775060 6.914252 8.588057 6.797246 9.283369 8.933791 10.503385 4.744433 4.533243 2.374089 1.802929 0.000000 9.762144 2.135337 9.452715 7.611948 9.050387 5.201109 5.139591 6.554633 7.560719 6.469992 9.652754 4.210461 4.084773 2.785455 2.879829 9.286305 1.107222 9.732693 6.894891 8.553641 6.768124 9.681137 9.208017 10.713793 4.734464 4.513955 2.378299 1.803284 1.811064 0.000000 0.9763054 0.1779252 0.1740378 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7667 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.48824847659 -1150.33935280785 0.148895668744 -1150.68513014497 -0.345777337119 -1150.77976848694 -0.094638341970 -1150.79704114399 -0.017272657053 -1150.80286206300 -0.005820919006 -1150.80329922577 -0.000437162773 -1150.80333559539 -0.000036369623 -1150.80334286254 -0.000007267148 -1150.80349036495 -0.000147502407 -1150.80348866494 0.000001700011 -1150.80349101355 -0.000002348615 -1150.80349099077 0.000000022779 -1150.80349103876 -0.000000047982 -1150.80349104135 -0.000000002597 -1150.80349104159 -0.000000000236 -1150.80349104158 0.000000000011 -1150.80349104161 -0.000000000031 -1150.80349104 18 1.147002215730e+03 -5.142282507894e+03 1.624743808010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18088750e+00 1.72492392e-02 -9.04916630e-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 17 8 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 0.012056361 -0.023365274 0.033076182 -0.009194827 -0.006251085 0.001587304 0.000486232 0.072598394 -0.004972327 0.007288852 -0.014242094 0.001977659 0.011122390 -0.009165235 -0.007218785 0.006480826 0.016103946 -0.002504227 -0.004540842 -0.015833397 0.002019744 -0.010641411 0.010008086 0.000038485 0.013304760 0.001511994 -0.001281582 -0.017031596 -0.002016099 0.001887702 0.000854291 0.004611161 -0.011102457 0.017360362 0.002096763 -0.002180436 0.014616458 -0.001675749 -0.001245054 -0.001151220 -0.002310255 0.000165198 -0.013507296 -0.002879729 0.001882264 -0.005566303 -0.051970168 -0.016794626 -0.006682635 -0.012201297 0.001906952 -0.006452330 0.012681680 0.003077398 0.001393990 0.003507317 -0.000103247 0.002582905 -0.002984103 0.000134298 -0.001229239 -0.004162046 0.000435548 -0.001892092 -0.003277347 -0.001349694 -0.001339123 0.002922390 0.001349056 0.005729512 0.000158384 0.000230350 0.001083877 0.003129193 -0.000451839 -0.003198359 -0.003043267 0.000661785 -0.002979787 0.004520185 -0.000139290 -0.005076644 0.006553705 -0.000067148 -0.002586616 0.007059566 -0.005678216 -0.001290495 0.007914382 0.004659001 0.072598394 0.012343921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.81712363550 -1150.81713543847 -0.000011802974 -1150.81713517210 0.000000266368 -1150.81713551191 -0.000000339803 -1150.81713553458 -0.000000022671 -1150.81713554076 -0.000000006186 -1150.81713554098 -0.000000000213 -1150.81713554097 0.000000000003 -1150.81713554100 -0.000000000026 -1150.81713554 9 1.146083702403e+03 -5.108181773429e+03 1.608253151202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.691471 -18.811747 -18.799248 -10.049463 -9.973477 -9.957725 -9.950349 -9.930889 -9.925935 -9.922855 -9.919228 -9.918611 -9.915885 -9.915340 -9.913225 -9.907213 -9.905593 -9.170173 -6.994487 -6.983914 -6.982162 -1.016722 -0.974790 -0.806228 -0.776452 -0.750369 -0.728172 -0.710520 -0.678231 -0.671081 -0.633891 -0.607617 -0.579333 -0.550417 -0.549870 -0.494862 -0.485238 -0.475214 -0.457539 -0.445502 -0.424974 -0.419516 -0.414960 -0.411586 -0.405771 -0.397646 -0.382722 -0.380651 -0.369733 -0.360595 -0.356429 -0.352138 -0.346959 -0.332237 -0.318406 -0.312243 -0.305651 -0.285187 -0.275804 -0.270037 -0.266777 -0.257299 -0.249610 -0.219684 -0.188846 -0.091399 -0.079091 -0.042920 -0.033372 -0.017690 0.036765 0.043696 0.076459 0.083963 0.090533 0.100810 0.104499 0.111257 0.117757 0.137235 0.143493 0.147247 0.153408 0.157641 0.161571 0.162564 0.163525 0.175975 0.187060 0.193460 0.194696 0.211819 0.219821 0.224311 0.226283 0.233876 0.252698 0.262210 0.268463 0.278133 0.280828 0.286372 0.298196 0.300373 0.306798 0.315767 0.333276 0.337353 0.344893 0.346674 0.357222 0.361016 0.364572 0.369503 0.372015 0.386392 0.390636 0.396558 0.399472 0.409605 0.419531 0.421820 0.429254 0.435931 0.451636 0.459224 0.475705 0.485749 0.490426 0.504259 0.516610 0.529423 0.555517 0.561264 0.564533 0.593790 0.603970 0.624723 0.642527 0.659610 0.665004 0.692975 0.702747 0.723698 0.740260 0.743496 0.748937 0.755029 0.780329 0.790130 0.799880 0.830611 0.852619 0.861439 0.867981 0.907808 0.920835 0.950104 0.959063 0.964779 1.003127 1.012463 1.028108 1.038745 1.045422 1.062145 1.074824 1.088080 1.097956 1.111029 1.137372 1.160231 1.177571 1.191783 1.212842 1.260818 1.311799 1.352297 1.397058 1.427802 1.467124 1.624960 1.778123 5.892745 5.910527 5.922242 8.741526 22.254430 22.426352 22.468030 22.505623 22.539650 22.561945 22.577607 22.611368 22.645653 22.683356 22.718482 22.752511 22.764271 22.791009 41.481427 41.551551 217.627377 137.016937 29.115876 29.116492 15.956281 15.956831 15.958328 15.956581 15.955267 15.953880 15.953189 15.954259 15.954275 15.954466 15.952957 15.954249 15.953056 15.956666 21.398351 20.481149 20.495769 20.497589 2.723774 2.539432 1.496388 1.683344 2.360251 1.923044 1.628083 1.663468 1.612256 1.629482 1.619850 1.533209 1.480960 1.547767 1.795772 1.394664 1.329536 1.501758 1.584605 1.431229 1.159963 1.627024 1.780210 1.307863 1.387020 1.395737 1.370327 1.391960 1.315262 1.159935 1.285620 1.435369 1.327826 1.323924 1.526682 1.567926 2.006724 1.410346 2.218729 2.170710 2.125450 1.873232 1.327567 1.575124 2.167093 1.442376 1.846886 2.530695 1.458397 1.920045 1.763523 1.169176 1.208854 1.261378 1.165021 1.185490 1.181869 1.606854 1.182557 1.399691 1.388299 1.304894 1.507280 1.193790 1.196857 1.244810 1.399005 1.698014 1.316722 1.712760 1.284441 1.440212 1.105897 1.113980 1.229939 1.315601 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1.146083702403D+03 PT2581.300S 2017-10-16T21:32:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O 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 -0.033712 -0.256964 -0.075388 0.567256 -0.313191 0.369541 0.399699 -0.574243 -0.466279 -0.417594 -0.712087 -0.427429 -0.567667 0.335643 -0.373055 -0.090087 -0.540561 0.267838 0.261189 0.239862 0.243411 0.237496 0.238935 0.231410 0.243392 0.269038 0.249709 0.246465 0.223138 0.224235 0.00000 -9.95772 -9.95035 -9.93089 -9.92594 -9.92285 -9.91923 -9.91861 -9.91588 -9.91534 -9.91323 -9.90721 -9.90559 -9.17017 -6.99449 -6.98391 -6.98216 -1.01672 -0.97479 -0.80623 -0.77645 -0.75037 -0.72817 -0.71052 -0.67823 -0.67108 -0.63389 -0.60762 -0.57933 -0.55042 -0.54987 -0.49486 -0.48524 -0.47521 -0.45754 -0.44550 -0.42497 -0.41952 -0.41496 -0.41159 -0.40577 -0.39765 -0.38272 -0.38065 -0.36973 -0.36060 -0.35643 -0.35214 -0.34696 -0.33224 -0.31841 -0.31224 -0.30565 -0.28519 -0.27580 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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 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 30 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 0.74386 1.22399 0.97478 1.01097 1.08848 0.91868 1.79954 1.79813 1.78919 0.22825 0.22797 0.22895 0.87412 0.86040 0.74295 0.95812 0.89611 0.72991 1.13233 0.85936 0.94521 0.90102 0.97835 1.14337 1.30771 0.18100 0.33968 0.47711 1.13258 0.85905 0.98814 0.84429 1.02372 1.08417 1.25404 0.34779 0.17662 0.38771 1.17438 0.81397 0.75117 0.40343 0.86629 0.92243 0.79445 -0.17853 -0.31365 0.20849 1.17431 0.81399 0.72573 0.64490 0.87979 0.91163 0.84496 0.08862 0.18768 0.03258 1.17433 0.81382 0.75265 0.44625 0.92036 0.91032 0.78512 -0.11177 -0.27917 0.20093 1.17436 0.81383 0.75602 0.44767 0.92151 0.91350 0.76897 -0.11990 -0.28609 0.20178 1.17434 0.81387 0.74663 0.60289 0.91728 0.94065 0.76606 0.13046 0.23180 0.24609 1.17439 0.81401 0.75084 0.57124 0.93317 0.91529 0.76331 0.15583 0.14040 0.24578 1.17437 0.81400 0.75181 0.55640 0.92248 0.92959 0.76267 0.11540 0.14084 0.24901 1.17424 0.81433 0.72606 0.70259 0.93061 0.92743 0.85009 0.21507 0.21018 0.13713 1.17438 0.81397 0.75081 0.57287 0.92018 0.93456 0.75713 0.11648 0.14953 0.24405 1.17429 0.81400 0.74418 0.57962 0.91090 0.93130 0.79883 0.12942 0.22139 0.25203 1.17447 0.81399 0.77534 0.32695 0.76842 0.95362 0.80465 -0.04678 -0.10071 0.19968 1.17433 0.81408 0.74681 0.54214 0.93170 0.90870 0.79277 0.07555 0.10130 0.27517 1.17491 0.81362 0.80155 0.54007 0.68810 0.86309 0.81134 0.17949 0.06599 0.09959 1.17435 0.81432 0.74842 0.68770 0.84616 0.82413 0.96464 0.15950 0.13018 0.18754 0.51084 0.21972 0.51439 0.22911 0.51580 0.24863 0.51534 0.24347 0.50833 0.25815 0.50931 0.25235 0.50960 0.26111 0.51550 0.24383 0.51100 0.22573 0.51551 0.24031 0.51273 0.23929 0.51189 0.26672 0.51175 0.26547 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 Cl O 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 -0.094392 -0.265136 -0.098120 0.557552 -0.304190 0.387172 0.408351 -0.570059 -0.464255 -0.416558 -0.687720 -0.433947 -0.555965 0.330380 -0.362561 -0.037749 -0.536942 0.269443 0.256504 0.235569 0.241188 0.233525 0.238338 0.229291 0.240669 0.263271 0.244189 0.247983 0.221388 0.222783 0.00000 -1.25980833e+00 2.88290978e-02 -1.05352573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2021 0.0733 -2.6778 4.1749 -97.2363 -100.1336 -112.8085 -16.5344 -12.6277 -1.0144 6.1565 3.2592 -9.4157 -16.5344 -12.6277 -1.0144 -217.0488 -19.0148 -41.0850 -52.7418 18.1035 -50.7228 -32.2893 1.0545 -14.2717 -4.3092 -6012.5241 -818.0262 -717.1065 -329.1748 -352.6626 4.6194 0.8569 -149.1679 14.1344 -1262.3187 -1277.5391 -277.3645 4.3538 -54.9581 14.6502 0 -1150.8171355 4.191E-9 8.785E-6 4.577183,2.4231328,-7.0003158,-12.2928866,-9.3883521,-0.754214 C01 [X(C14H13Cl1O2)] -1.2598083 0.0288291 -1.0535257 @ 0.000003787 0.000007403 0.000001192 -0.000008664 0.000003449 0.000002877 -0.000005481 -0.000020928 -0.000008708 -0.000018419 0.000000750 0.000004160 0.000036009 0.000003652 0.000021898 0.000004428 0.000007824 -0.000002591 -0.000000593 -0.000012184 0.000004259 -0.000003357 0.000002627 -0.000003440 0.000014725 0.000002860 0.000002346 -0.000011647 0.000005064 0.000010400 -0.000002045 -0.000009684 -0.000002023 0.000005707 -0.000002521 -0.000004724 0.000000679 0.000000783 0.000004752 0.000014779 0.000011839 0.000008143 -0.000011956 -0.000000274 -0.000004984 -0.000005552 0.000015814 -0.000023017 0.000002260 0.000003598 -0.000001409 -0.000009053 -0.000003140 -0.000000470 0.000001315 -0.000002622 -0.000007554 -0.000004106 -0.000002555 0.000012057 0.000000893 0.000000552 0.000014542 -0.000000625 -0.000014450 -0.000001183 -0.000003572 -0.000011430 -0.000009297 -0.000000902 -0.000011320 -0.000005602 0.000001516 0.000000520 -0.000011040 -0.000002104 0.000005084 0.000011698 0.000003043 0.000002747 -0.000008813 -0.000002431 0.000008338 0.000002695 -0.000000050 0.000000264 -0.000001958 0.000001417 0.000007940 -0.000004208 235.6015999999999 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182660 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25804.inp" -scrdir="/scratch/" chk=000182660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182660 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 35 16 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 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 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 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| 0.000176 0.000055 0.121887 0.030187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.218515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.0278107247 204 472 204 65 65 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 30 30 30 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 0 235.6015999999999 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.003695 0.000000 2.739682 8.948808 0.000000 3.450770 6.486661 3.337205 0.000000 2.851939 8.009408 2.487978 1.538664 0.000000 5.256203 4.254498 4.787541 2.465721 3.882840 0.000000 5.654731 3.700894 5.783828 2.868822 4.406858 1.451225 0.000000 4.193594 5.684984 3.449954 1.399544 2.559672 1.431425 2.489139 0.000000 4.011239 6.132484 4.632812 1.434911 2.570365 2.841769 2.461993 2.445843 0.000000 5.086453 4.880476 5.685418 2.461433 3.859171 2.479352 1.436157 2.836106 1.394059 0.000000 4.198120 8.627317 2.937583 2.571177 1.549532 4.508928 5.193576 3.192130 3.627117 4.799677 0.000000 6.301661 3.755933 5.483829 3.783536 5.064993 1.431464 2.476649 2.505633 4.272865 3.779735 5.508690 0.000000 6.934521 2.375848 7.109913 4.294887 5.833008 2.486083 1.426280 3.788612 3.774958 2.505156 6.572007 2.835949 0.000000 7.723934 1.403017 7.562122 5.135311 6.644096 2.853302 2.454900 4.284509 4.916775 3.780350 7.259591 2.448096 1.401219 0.000000 7.447805 2.503077 6.846205 4.931988 6.321272 2.466278 2.851805 3.782645 5.123056 4.287461 6.801014 1.396192 2.461527 1.435063 0.000000 1.919047 8.543478 1.224575 2.488608 1.526613 4.388071 5.130625 3.041391 3.619100 4.784792 2.526738 5.357806 6.511959 7.166526 6.668998 0.000000 9.989990 1.465436 9.690323 7.545879 9.025891 5.156008 4.914573 6.563812 7.376348 6.203471 9.553404 4.289085 3.719541 2.460885 2.893564 9.440897 0.000000 2.772074 8.543475 3.250188 2.154477 1.103316 4.619405 4.852598 3.438185 2.602592 3.994989 2.185775 5.913180 6.255818 7.228991 7.085328 2.128434 9.664939 0.000000 4.326624 6.309564 2.889458 2.172400 2.775578 2.179742 3.476197 1.097814 3.448527 3.933842 3.102940 2.727088 4.662473 4.915310 4.118368 2.885761 7.002454 3.823164 0.000000 3.976773 7.039180 5.007168 2.188881 2.754627 3.937956 3.455176 3.432593 1.096292 2.161460 3.827008 5.369075 4.663421 5.894352 6.194642 3.862640 8.340445 2.325286 4.347919 0.000000 5.773976 4.989581 6.670529 3.455467 4.732846 3.471936 2.188282 3.932186 2.163267 1.096091 5.682288 4.660254 2.736902 4.131484 4.930139 5.695997 6.409412 4.672615 5.029923 2.492144 0.000000 4.980670 8.470110 4.009328 2.793919 2.177914 4.603852 5.081462 3.490808 3.518036 4.594194 1.103335 5.657698 6.396077 7.158893 6.840980 3.477704 9.455824 2.531120 3.627552 3.642727 5.370759 0.000000 4.658690 8.367188 2.790081 2.855792 2.202569 4.250243 5.191210 2.962490 4.112594 5.102182 1.102620 5.007094 6.505616 6.990433 6.339166 2.789557 9.153473 3.107785 2.548018 4.552132 6.082460 1.788804 0.000000 4.356706 9.721953 3.066842 3.529848 2.203375 5.572741 6.256448 4.213850 4.521242 5.778736 1.104467 6.547793 7.649035 8.349522 7.865128 2.796544 10.641266 2.522934 4.017361 4.536558 6.611590 1.794270 1.787398 0.000000 6.387782 4.655748 5.146798 4.129390 5.173036 2.184225 3.469540 2.735449 4.913267 4.659386 5.452470 1.096424 3.932368 3.443168 2.159797 5.267443 4.944603 6.140027 2.496846 5.991931 5.616487 5.737826 4.769400 6.417576 0.000000 7.477679 2.559788 7.938139 4.954205 6.467689 3.485020 2.195910 4.680614 4.148137 2.760870 7.262479 3.930489 1.094784 2.155239 3.447001 7.229595 4.022204 6.735317 5.629865 4.854901 2.537385 6.995741 7.316740 8.318046 5.026870 0.000000 8.293401 2.780851 7.504801 5.900064 7.221360 3.452854 3.945596 4.661902 6.188836 5.381193 7.613546 2.158472 3.452478 2.203322 1.093793 7.466190 2.576464 8.045923 4.810823 7.268220 6.009040 7.691981 7.041265 8.653891 2.480031 4.348242 0.000000 10.891009 2.046215 10.723499 8.466636 9.971378 6.134803 5.731753 7.558365 8.174545 6.925209 10.527938 5.355359 4.421537 3.331578 3.965410 10.425246 1.099802 10.554049 8.051725 9.084588 6.985546 10.381775 10.171202 11.622380 6.041066 4.482119 3.670664 0.000000 10.283236 2.136204 9.705326 7.636658 9.067579 5.219562 5.161123 6.574926 7.590331 6.497240 9.419015 4.222699 4.103003 2.796676 2.886987 9.533431 1.107331 9.775060 6.914252 8.588057 6.797246 9.283369 8.933791 10.503385 4.744433 4.533242 2.374089 1.802930 0.000000 9.762144 2.135338 9.452715 7.611949 9.050387 5.201109 5.139592 6.554633 7.560719 6.469992 9.652755 4.210462 4.084774 2.785455 2.879830 9.286305 1.107223 9.732694 6.894891 8.553641 6.768124 9.681138 9.208017 10.713794 4.734464 4.513955 2.378300 1.803284 1.811064 0.000000 C14H13ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:11,17,9,10,12,15,8,13,5,4,6,7,14,16,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30ClOO1C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s6;s4;s7s9;s5;s6;s7;s2s13;s12s14;s1s3s5;s2;s5;s8;s9;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9763055 0.1779252 0.1740378 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= 8778 NPrTT= 44351 LenC2= 7667 LenP2D= 24983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1150.52060658264 -1150.28985669339 0.230749889250 -1150.67974227749 -0.389885584103 -1150.79452516400 -0.114782886507 -1150.80883452049 -0.014309356494 -1150.81643845328 -0.007603932784 -1150.81696337900 -0.000524925718 -1150.81702320686 -0.000059827866 -1150.81703215085 -0.000008943984 -1150.81712174878 -0.000089597930 -1150.81711718314 0.000004565631 -1150.81712239966 -0.000005216517 -1150.81712239013 0.000000009528 -1150.81712249704 -0.000000106907 -1150.81712250081 -0.000000003768 -1150.81712250092 -0.000000000109 -1150.81712250094 -0.000000000027 -1150.81712250095 -0.000000000003 -1150.81712250 18 1.146083992411e+03 -5.108182295884e+03 1.608253370247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 7.09D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 1.90D+02 2.62D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.08D+00 1.04D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 5.77D-04 2.00D-03. 69 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.13D-07 3.09D-05. 13 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 9.32D-12 3.67D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.94D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.613 11.959 162.561 13.989 -1.891 106.718 494.986 27.785 386.057 34.556 -8.670 173.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.600S 2017-10-16T21:40:35.000+02:00 -100.69147 -18.81175 -18.79925 -10.04947 -9.97348 -9.95772 -9.95035 -9.93088 -9.92593 -9.92285 -9.91922 -9.91860 -9.91588 -9.91533 -9.91322 -9.90721 -9.90559 -9.17017 -6.99448 -6.98391 -6.98216 -1.01672 -0.97479 -0.80622 -0.77645 -0.75037 -0.72817 -0.71052 -0.67823 -0.67108 -0.63389 -0.60762 -0.57933 -0.55041 -0.54986 -0.49486 -0.48523 -0.47521 -0.45754 -0.44550 -0.42497 -0.41951 -0.41496 -0.41159 -0.40577 -0.39764 -0.38272 -0.38065 -0.36973 -0.36059 -0.35643 -0.35214 -0.34696 -0.33224 -0.31841 -0.31224 -0.30565 -0.28519 -0.27580 -0.27004 -0.26677 -0.25730 -0.24961 -0.21968 -0.18885 -0.09140 -0.07909 -0.04292 -0.03337 -0.01769 0.03677 0.04370 0.07648 0.08397 0.09054 0.10082 0.10450 0.11126 0.11776 0.13725 0.14351 0.14726 0.15342 0.15765 0.16157 0.16256 0.16352 0.17598 0.18706 0.19346 0.19469 0.21182 0.21983 0.22431 0.22629 0.23389 0.25271 0.26221 0.26847 0.27813 0.28084 0.28639 0.29820 0.30037 0.30680 0.31579 0.33329 0.33737 0.34487 0.34669 0.35725 0.36103 0.36458 0.36955 0.37204 0.38638 0.39062 0.39659 0.39946 0.40966 0.41956 0.42181 0.42924 0.43593 0.45165 0.45923 0.47570 0.48575 0.49040 0.50427 0.51658 0.52941 0.55553 0.56127 0.56458 0.59381 0.60397 0.62472 0.64254 0.65961 0.66501 0.69296 0.70274 0.72370 0.74025 0.74340 0.74891 0.75502 0.78034 0.79012 0.79987 0.83058 0.85261 0.86143 0.86798 0.90780 0.92082 0.95010 0.95907 0.96478 1.00314 1.01246 1.02809 1.03875 1.04543 1.06215 1.07482 1.08809 1.09795 1.11102 1.13735 1.16023 1.17757 1.19178 1.21284 1.26082 1.31180 1.35229 1.39704 1.42783 1.46711 1.62495 1.77812 5.89270 5.91051 5.92224 8.74150 22.25444 22.42635 22.46803 22.50563 22.53966 22.56195 22.57762 22.61137 22.64566 22.68336 22.71849 22.75252 22.76428 22.79102 41.48142 41.55155 217.62738 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 Cl O 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 -0.094360 -0.265113 -0.098122 0.557574 -0.304124 0.387097 0.408276 -0.569870 -0.464239 -0.416514 -0.687768 -0.433849 -0.555922 0.330164 -0.362424 -0.037833 -0.536920 0.269440 0.256428 0.235544 0.241171 0.233520 0.238328 0.229295 0.240643 0.263257 0.244177 0.247980 0.221378 0.222785 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 Cl O O C C C C C C C C C C C C C C -0.094360 -0.265113 -0.098122 0.557574 -0.034684 0.387097 0.408276 -0.313442 -0.228696 -0.175343 0.013375 -0.193205 -0.292665 0.330164 -0.118247 -0.037833 0.155223 0.00000 -1.30345441e+00 -1.58640054e-01 9.86548765e-01 2.75613231e+02 1.19587749e+01 1.62561220e+02 1.39893487e+01 -1.89109896e+00 1.06717953e+02 -9.9614 -5.5932 0.0011 0.0013 0.0027 10.4542 24.5904 26.7834 47.7331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3998 26.6683 47.7321 78.5034 106.7896 133.9900 174.5528 187.7069 206.1603 212.7424 230.6299 260.5853 273.0886 315.7831 355.4799 385.0213 404.4137 410.7068 425.3561 476.1588 496.9552 517.4562 557.6688 581.0800 627.0363 671.2497 680.6429 710.8042 740.4278 778.1709 805.5943 812.0518 820.7673 888.9182 894.4596 905.1316 911.1341 947.6903 958.6849 971.5098 1001.4260 1014.0688 1067.4879 1088.1430 1112.0547 1138.0143 1141.0685 1160.7511 1174.5272 1182.8014 1235.9422 1261.2412 1275.0522 1278.8828 1304.4720 1351.6519 1392.5704 1408.5805 1412.3934 1433.1023 1439.4420 1468.6266 1469.6388 1471.9469 1472.6670 1481.5634 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