Gaussian 09 GINC-KIMIK2023 CBGUSER 000295235 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.6088999999999 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19693.inp" -scrdir="/scratch/" chk=000295235.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 000295235 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 14 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 11 9 4 9 18 5 6 7 10 11 19 12 20 9 13 14 21 22 23 12 24 15 25 16 26 17 27 17 28 29 1.7275 1.2124 1.4296 1.4141 1.0235 1.4244 1.4046 1.3992 1.4953 1.3938 1.0989 1.3986 1.0909 1.501 1.4005 1.4006 1.0995 1.1 1.0992 1.3932 1.0882 1.398 1.0912 1.3976 1.09 1.3988 1.0896 1.3994 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 5 4 4 7 4 4 11 5 5 12 9 9 13 2 2 3 5 5 5 21 21 22 1 1 6 7 7 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 5 6 6 7 10 10 11 19 19 12 20 20 13 14 14 3 8 8 21 22 23 22 23 23 6 12 12 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 126.377 115.987 117.6235 118.7905 121.1665 120.0425 118.8994 121.8007 119.2999 118.8195 120.889 120.2914 121.5264 119.526 118.9476 118.8929 120.4398 120.6302 123.3524 124.1987 112.4467 111.7142 112.0787 111.7498 106.1674 108.5934 106.2135 118.6688 118.8622 122.469 118.2432 120.7597 120.9971 119.5153 120.1093 120.3728 119.5254 120.3113 120.1578 120.0765 119.8521 120.0701 120.0721 119.9094 120.0178 120.1768 119.9187 119.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 4 4 18 18 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 19 19 5 5 20 20 13 13 14 14 9 9 14 14 9 9 13 13 1 1 6 6 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 5 6 2 8 2 8 7 10 7 10 11 19 11 19 12 20 12 20 21 22 23 21 22 23 1 12 1 12 11 24 11 24 2 3 2 3 15 25 15 25 16 26 16 26 7 24 7 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -177.3594 2.893 1.3148 -178.4328 0.7447 -179.7834 -177.9102 1.5617 -179.6121 0.4547 0.1385 -179.7948 179.6397 -0.4926 -0.1048 179.7629 -0.0742 179.9664 179.8607 -0.0986 60.1236 179.1336 -61.7729 -119.8094 -0.7993 118.2941 -179.9741 0.0056 0.1574 -179.863 -0.0225 -179.9854 179.937 -0.0258 64.475 -114.9916 -113.3258 67.2076 -178.5191 0.8904 -0.7226 178.6869 178.2651 -0.8837 0.5027 -178.646 -179.962 0.0007 0.0584 -179.9789 0.426 -179.9814 -178.9819 0.6107 0.0141 -179.6737 179.1642 -0.5236 0.0845 179.769 -179.5072 0.1773 -0.3063 -179.9909 179.3811 -0.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 8515 NPrTT= 43170 LenC2= 7465 LenP2D= 24394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.82D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00827 0.01251 0.01406 0.01487 0.01504 0.01740 0.01794 0.01885 0.02047 0.02092 0.02100 0.02101 0.02102 0.02104 0.02105 0.02108 0.02112 0.02140 0.02143 0.02165 0.02176 0.02347 0.04805 0.07000 0.07264 0.14472 0.15488 0.15738 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16063 0.16195 0.19092 0.21971 0.22008 0.22395 0.22832 0.23445 0.23774 0.24351 0.24924 0.25009 0.25412 0.27450 0.28428 0.32943 0.33207 0.33667 0.33709 0.33754 0.34007 0.34696 0.34712 0.34780 0.34832 0.34875 0.34930 0.35022 0.36720 0.40110 0.41524 0.41732 0.41833 0.42877 0.43734 0.43960 0.45007 0.45469 0.45761 0.45927 0.46348 0.46565 0.48443 0.52671 0.87483 RFO step: Lambda=-1.32180562D-07. 1 2 0.00110192 0.00000056 0.00000050 0.00000037 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 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 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 3.45083 2.39830 2.68616 2.64449 1.92939 2.70830 2.68513 2.66864 2.87179 2.65249 2.06127 2.67151 2.07099 2.85096 2.68093 2.68521 2.09571 2.08272 2.09612 2.65661 2.06543 2.66383 2.06887 2.66828 2.07405 2.67444 2.06982 2.67230 2.07004 2.07025 2.24788 2.01225 2.02208 2.04986 2.12757 2.10575 2.06349 2.11672 2.10298 2.06642 2.08839 2.12836 2.13206 2.07546 2.07566 2.04428 2.15883 2.07962 2.15531 2.12095 2.00681 1.96008 1.93041 1.95796 1.86378 1.88200 1.86449 2.06565 2.07300 2.14454 2.05411 2.11577 2.11330 2.10246 2.06169 2.11900 2.10013 2.11216 2.06975 2.09668 2.09161 2.09489 2.09663 2.09146 2.09500 2.09056 2.09752 2.09504 -3.13637 0.00818 -0.04466 3.09989 0.06660 -3.09180 -3.02488 0.09990 -3.13659 0.00225 0.00208 3.14093 3.13470 -0.01260 -0.00384 3.13204 0.00043 3.14116 -3.13844 0.00229 1.05201 3.13228 -1.07112 -2.09239 -0.01212 2.06766 -3.14058 0.00323 0.00687 -3.13251 -0.00107 3.14137 3.14138 0.00064 0.37485 -2.75030 -2.73378 0.42426 -3.13454 -0.00065 -0.02436 3.10954 3.12864 0.03911 0.02064 -3.06889 -3.14018 0.00057 -0.00081 3.13993 0.00976 -3.13479 -3.12387 0.01476 -0.00236 -3.12924 3.08842 -0.03846 0.00880 3.13786 -3.12983 -0.00077 -0.01247 -3.14155 3.11439 -0.01469 -0.00008 0.00017 0.00001 -0.00009 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00008 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00015 0.00017 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00008 0.00004 -0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00001 0.00009 -0.00011 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00023 -0.00022 -0.00014 -0.00013 -0.00005 -0.00006 -0.00013 -0.00015 -0.00003 -0.00005 -0.00004 -0.00007 0.00004 0.00010 0.00006 0.00011 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00009 -0.00008 0.00004 0.00000 0.00003 0.00000 -0.00052 -0.00050 -0.00051 -0.00049 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00006 0.00003 0.00008 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00019 0.00021 -0.00001 -0.00022 0.00007 -0.00003 -0.00006 -0.00006 0.00002 0.00003 0.00005 0.00000 -0.00001 -0.00008 -0.00001 -0.00016 -0.00005 -0.00006 -0.00007 -0.00008 -0.00001 -0.00007 -0.00006 0.00012 0.00005 0.00004 -0.00002 -0.00010 -0.00002 -0.00002 0.00007 0.00024 -0.00030 0.00005 -0.00011 0.00007 -0.00014 0.00001 0.00013 0.00010 -0.00003 -0.00007 0.00007 0.00001 -0.00008 0.00005 -0.00008 0.00005 0.00019 -0.00017 -0.00002 0.00001 -0.00003 -0.00009 0.00006 -0.00006 0.00012 0.00004 0.00016 -0.00020 0.00010 -0.00004 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00010 0.00008 -0.00004 0.00000 0.00004 -0.00060 -0.00090 -0.00052 -0.00082 0.00030 0.00038 0.00020 0.00028 -0.00024 -0.00028 0.00006 0.00002 0.00021 0.00046 -0.00010 0.00015 0.00002 -0.00004 0.00006 0.00000 0.00021 0.00028 0.00035 0.00017 0.00024 0.00031 0.00000 0.00006 -0.00027 -0.00020 -0.00006 0.00010 0.00000 0.00016 -0.00003 -0.00011 -0.00047 -0.00055 -0.00004 -0.00036 0.00038 0.00005 0.00003 0.00003 -0.00042 -0.00042 0.00008 -0.00007 0.00002 -0.00014 -0.00016 0.00005 0.00018 0.00039 0.00024 0.00011 0.00024 0.00011 -0.00003 0.00024 -0.00024 0.00003 -0.00001 -0.00027 0.00012 -0.00015 -0.00033 0.00019 -0.00002 -0.00023 0.00006 -0.00001 -0.00009 -0.00006 0.00003 0.00007 0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00018 -0.00003 -0.00006 -0.00006 -0.00005 0.00000 -0.00008 -0.00005 0.00013 0.00007 0.00005 -0.00001 -0.00009 -0.00002 -0.00002 0.00006 0.00020 -0.00025 0.00004 -0.00010 0.00006 -0.00015 0.00002 0.00013 0.00015 -0.00003 -0.00012 0.00007 0.00001 -0.00008 -0.00010 0.00009 0.00002 0.00020 -0.00021 0.00000 0.00002 -0.00005 -0.00009 0.00006 -0.00006 0.00013 0.00007 0.00021 -0.00027 0.00014 -0.00006 -0.00008 0.00001 -0.00007 0.00005 -0.00002 0.00016 -0.00015 0.00002 -0.00002 0.00000 0.00003 -0.00011 0.00008 -0.00005 0.00002 0.00004 -0.00083 -0.00112 -0.00066 -0.00095 0.00025 0.00031 0.00007 0.00013 -0.00026 -0.00033 0.00002 -0.00005 0.00025 0.00056 -0.00005 0.00026 0.00002 -0.00004 0.00008 0.00003 0.00024 0.00030 0.00037 0.00017 0.00023 0.00030 -0.00003 0.00004 -0.00035 -0.00028 -0.00002 0.00010 0.00003 0.00015 -0.00055 -0.00062 -0.00098 -0.00104 -0.00003 -0.00039 0.00037 0.00002 0.00004 0.00009 -0.00039 -0.00034 0.00007 -0.00005 0.00000 -0.00013 -0.00017 0.00002 0.00019 0.00038 0.00021 0.00011 0.00016 0.00006 -0.00002 0.00023 -0.00021 0.00004 0.00000 -0.00025 0.00010 -0.00015 3.45051 2.39850 2.68614 2.64426 1.92945 2.70829 2.68504 2.66859 2.87182 2.65255 2.06132 2.67150 2.07099 2.85090 2.68094 2.68503 2.09568 2.08267 2.09606 2.65656 2.06543 2.66375 2.06882 2.66841 2.07412 2.67449 2.06980 2.67221 2.07003 2.07023 2.24794 2.01244 2.02183 2.04990 2.12747 2.10581 2.06333 2.11674 2.10311 2.06658 2.08835 2.12824 2.13213 2.07548 2.07558 2.04418 2.15892 2.07964 2.15551 2.12074 2.00681 1.96010 1.93036 1.95787 1.86384 1.88194 1.86462 2.06572 2.07320 2.14426 2.05426 2.11571 2.11322 2.10248 2.06162 2.11906 2.10011 2.11232 2.06961 2.09670 2.09159 2.09489 2.09667 2.09135 2.09508 2.09051 2.09753 2.09508 -3.13721 0.00706 -0.04532 3.09894 0.06685 -3.09149 -3.02481 0.10004 -3.13685 0.00192 0.00210 3.14088 3.13495 -0.01204 -0.00389 3.13231 0.00044 3.14112 -3.13836 0.00232 1.05225 3.13258 -1.07076 -2.09222 -0.01189 2.06796 -3.14061 0.00327 0.00651 -3.13279 -0.00109 3.14147 3.14141 0.00079 0.37430 -2.75091 -2.73476 0.42322 -3.13458 -0.00104 -0.02398 3.10956 3.12868 0.03921 0.02025 -3.06922 -3.14011 0.00051 -0.00081 3.13981 0.00959 -3.13477 -3.12368 0.01514 -0.00215 -3.12914 3.08859 -0.03840 0.00878 3.13809 -3.13004 -0.00073 -0.01247 3.14139 3.11448 -0.01484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000023 0.004655 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523188e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 11 9 4 9 18 5 6 7 10 11 19 12 20 9 13 14 21 22 23 12 24 15 25 16 26 17 27 17 28 29 1.8261 1.2691 1.4215 1.3994 1.021 1.4332 1.4209 1.4122 1.5197 1.4036 1.0908 1.4137 1.0959 1.5087 1.4187 1.421 1.109 1.1021 1.1092 1.4058 1.093 1.4096 1.0948 1.412 1.0975 1.4153 1.0953 1.4141 1.0954 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 9 3 3 5 4 4 7 4 4 11 5 5 12 9 9 13 2 2 3 5 5 5 21 21 22 1 1 6 7 7 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 5 6 6 7 10 10 11 19 19 12 20 20 13 14 14 3 8 8 21 22 23 22 23 23 6 12 12 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 128.7941 115.2932 115.8569 117.4485 121.9009 120.6504 118.2291 121.2789 120.4917 118.3973 119.6557 121.9462 122.1579 118.9153 118.9268 117.1284 123.6919 119.1533 123.4899 121.5213 114.9817 112.3041 110.6042 112.1829 106.7867 107.8304 106.8275 118.3531 118.7739 122.8729 117.6921 121.2249 121.083 120.4623 118.1262 121.4099 120.3288 121.0176 118.5882 120.131 119.8404 120.0284 120.1283 119.832 120.0344 119.7803 120.1788 120.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 18 4 4 18 18 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 19 19 5 5 20 20 13 13 14 14 9 9 14 14 9 9 13 13 1 1 6 6 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 5 6 2 8 2 8 7 10 7 10 11 19 11 19 12 20 12 20 21 22 23 21 22 23 1 12 1 12 11 24 11 24 2 3 2 3 15 25 15 25 16 26 16 26 7 24 7 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -179.7008 0.4688 -2.5588 177.6108 3.8157 -177.1473 -173.3129 5.7241 -179.7134 0.1291 0.1192 179.9618 179.6051 -0.7222 -0.22 179.4528 0.0244 179.9753 -179.8195 0.1315 60.2758 179.4666 -61.3708 -119.8852 -0.6944 118.4682 -179.9417 0.1853 0.3934 -179.4796 -0.0614 179.9874 179.9877 0.0364 21.4775 -157.5804 -156.6339 24.3082 -179.5962 -0.0373 -1.3955 178.1634 179.258 2.2411 1.1827 -175.8343 -179.9189 0.0324 -0.0464 179.9049 0.5594 -179.6101 -178.9847 0.8458 -0.1349 -179.2924 176.9536 -2.2038 0.504 179.7859 -179.3262 -0.0443 -0.7145 180.0025 178.4412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.6088999999999 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872681 0.000000 5.157453 2.313973 0.000000 3.993830 2.931760 1.429551 0.000000 4.517169 4.339868 2.456430 1.424438 0.000000 2.690225 2.791681 2.468786 1.404612 2.450574 0.000000 3.985040 5.282479 3.730739 2.431682 1.399175 2.803845 0.000000 6.984038 2.401739 2.423483 3.805248 4.853737 4.472373 6.153960 0.000000 5.484132 1.212370 1.414059 2.537918 3.797586 2.996400 4.965865 1.500966 0.000000 6.012067 5.149732 2.900975 2.551438 1.495312 3.832075 2.498284 4.959046 4.305062 0.000000 1.727502 4.127098 3.729189 2.408982 2.789668 1.393826 2.396049 5.856343 4.388274 4.284638 0.000000 2.692357 5.219314 4.248714 2.819393 2.441321 2.443099 1.398553 6.597201 5.226439 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6.395425 6.952542 3.732549 0.000000 4.842149 6.325053 4.610008 3.422713 2.156860 3.894680 1.090858 7.010039 5.920615 2.692036 3.383370 2.150059 7.928109 7.408394 9.069825 8.622527 9.380100 4.677941 4.993409 0.000000 6.507600 5.120479 2.898110 2.883402 2.159033 4.203252 3.234682 4.664166 4.193488 1.099502 4.807920 4.453305 5.337806 5.027734 6.215708 5.955340 6.488775 2.296448 4.989645 3.458350 0.000000 6.486595 6.204419 3.988577 3.470538 2.163879 4.614386 2.601312 6.046941 5.397363 1.099966 4.791669 3.999165 6.912533 6.223460 7.813047 7.215342 7.947720 3.540454 5.600383 2.324447 1.758504 0.000000 6.510555 5.180043 2.914093 2.894547 2.159205 4.212654 3.225881 4.693967 4.234120 1.099152 4.810266 4.447946 5.728152 4.632643 6.550195 5.623218 6.503875 2.294188 5.003848 3.442720 1.785417 1.758757 0.000000 2.847224 6.217771 5.336924 3.907591 3.427232 3.427399 2.167232 7.679567 6.293680 4.665144 2.164899 1.088213 8.574447 8.281725 9.885366 9.634102 10.360577 5.845892 4.325797 2.483168 5.344701 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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 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 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 N 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 0.74381 1.22405 0.97431 1.00992 1.08646 0.92415 1.79876 1.78865 1.80165 0.22725 0.22797 0.22768 0.87718 0.74947 0.90658 0.84990 0.64661 0.95195 1.13243 0.85924 0.97161 0.84152 1.30581 1.09172 1.01963 0.39598 0.21593 0.36112 1.15917 0.83107 0.82323 0.76462 0.96607 0.99499 1.14803 0.13945 0.17910 0.48352 1.17436 0.81396 0.76183 0.34282 0.80810 0.94943 0.82489 -0.07493 -0.12156 0.18053 1.17430 0.81398 0.75162 0.36037 0.92255 0.88607 0.80568 -0.08298 -0.14295 0.20081 1.17428 0.81399 0.74703 0.54295 0.91506 0.94354 0.79244 -0.06470 0.18100 0.22344 1.17437 0.81403 0.75441 0.52831 0.92216 0.92760 0.77746 0.05184 0.19512 0.24659 1.17430 0.81385 0.75421 0.43200 0.90302 0.84051 0.88504 -0.07972 0.08293 -0.06541 1.17445 0.81391 0.78965 0.26339 0.91855 0.85183 0.75293 0.08862 0.07531 0.16904 1.17415 0.81429 0.72173 0.73458 0.93236 0.89572 0.92456 0.26980 0.17834 0.21003 1.17436 0.81390 0.74928 0.65102 0.93244 0.83139 0.83618 -0.01443 -0.03702 0.24086 1.17433 0.81407 0.75113 0.50560 0.94658 0.89899 0.79347 0.16781 -0.00825 0.21768 1.17437 0.81400 0.75436 0.54647 0.91604 0.82664 0.88061 0.06254 0.21503 0.19648 1.17436 0.81402 0.75259 0.53743 0.92705 0.81947 0.88263 0.12193 0.19355 0.18053 1.17439 0.81412 0.75709 0.50655 0.92049 0.81819 0.88107 0.05095 0.15751 0.13997 1.17439 0.81413 0.75683 0.50291 0.91464 0.82344 0.88173 -0.00192 0.20927 0.14300 1.17440 0.81414 0.75736 0.51714 0.93767 0.81478 0.86451 0.15057 0.15046 0.04934 0.49363 0.16308 0.49697 0.17509 0.51855 0.24382 0.51086 0.25535 0.51149 0.23976 0.51126 0.25802 0.51492 0.22947 0.51563 0.22700 0.51761 0.22545 0.51807 0.24454 0.51834 0.24511 0.51804 0.24495 -2.6410 5.2104 1.0843 5.9413 -95.5902 -107.3372 -104.6925 5.1633 0.6712 -3.8853 6.9498 -4.7972 -2.1525 5.1633 0.6712 -3.8853 -156.9431 61.7325 21.6427 -23.7375 53.1539 23.7081 -48.5086 12.0681 15.4757 20.0587 -6045.4148 -1349.0615 -350.2231 308.8279 -17.0086 266.9319 -69.3588 -19.2233 -88.9095 -1345.0822 -1166.5134 -276.9297 -80.3572 9.3267 70.3530 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 0 233.6088999999999 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044386 0.000000 5.265259 2.351382 0.000000 4.104248 2.991548 1.421454 0.000000 4.645189 4.401904 2.439795 1.433172 0.000000 2.781972 2.880885 2.484796 1.420911 2.479775 0.000000 4.097606 5.364697 3.725021 2.441897 1.412186 2.825597 0.000000 7.146019 2.426684 2.453090 3.833005 4.855728 4.538078 6.175625 0.000000 5.640017 1.269128 1.399403 2.543896 3.786321 3.051301 4.977700 1.508661 0.000000 6.164804 5.186217 2.877666 2.573919 1.519687 3.877987 2.545903 4.910753 4.256123 0.000000 1.826103 4.233778 3.744906 2.426154 2.819088 1.403635 2.412896 5.926780 4.450217 4.338706 0.000000 2.789699 5.328447 4.264090 2.843287 2.473464 2.467508 1.413703 6.656237 5.276746 3.860093 1.405820 0.000000 7.876124 2.858249 3.702425 5.001316 6.129266 5.476205 7.401666 1.418685 2.498126 6.256214 6.876581 7.752373 0.000000 8.035314 3.698735 2.934853 4.321522 5.011466 5.314098 6.403133 1.420953 2.583320 4.661268 6.627404 7.127050 2.448642 0.000000 9.279443 4.257464 4.881878 6.251055 7.266521 6.837795 8.597692 2.455089 3.808080 7.177556 8.239538 9.054158 1.409637 2.825824 0.000000 9.416732 4.862711 4.331293 5.724316 6.355204 6.710759 7.757764 2.457461 3.866056 5.843443 8.034994 8.527541 2.825251 1.411993 2.447591 0.000000 9.976152 5.090267 5.137623 6.557592 7.366073 7.371701 8.756612 2.839323 4.346285 7.003622 8.752293 9.400069 2.448040 2.449067 1.415251 1.414121 0.000000 6.136168 3.220717 1.020991 2.074388 2.542786 3.367050 3.947895 2.524558 2.060826 2.389557 4.500208 4.769904 3.871702 2.519250 4.840711 3.848806 4.834255 0.000000 2.928419 2.150722 2.724141 2.177730 3.463923 1.090774 3.916314 4.243409 2.748461 4.749750 2.186368 3.459044 4.958481 5.242757 6.356979 6.582691 7.060409 3.728103 0.000000 4.957077 6.406101 4.602572 3.435346 2.166089 3.921513 1.095923 7.019962 5.924501 2.735704 3.406247 2.167575 8.291060 7.091981 9.423838 8.391534 9.471207 4.643510 5.012233 0.000000 6.670251 5.155624 2.884094 2.917930 2.195125 4.259269 3.292136 4.621267 4.147967 1.109002 4.873499 4.527153 5.873501 4.368571 6.715084 5.451930 6.536128 2.220438 5.015105 3.511661 0.000000 6.625381 6.243539 3.963969 3.481791 2.168631 4.648289 2.630667 6.000229 5.350782 1.102129 4.830854 4.043579 7.344745 5.672858 8.231601 6.785612 7.989971 3.483653 5.612281 2.354544 1.774986 0.000000 6.665798 5.195417 2.895325 2.923353 2.193788 4.261886 3.282779 4.610656 4.162981 1.109218 4.869236 4.518007 6.013653 4.123421 6.829596 5.245344 6.507749 2.266531 5.023450 3.498520 1.792646 1.775629 0.000000 2.925588 6.335205 5.357054 3.936247 3.464274 3.454930 2.189786 7.744811 6.351903 4.735215 2.181167 1.092978 8.824149 8.212990 10.136725 9.612101 10.492848 5.844723 4.360130 2.510510 5.426167 4.725386 5.414484 0.000000 7.456059 2.511980 3.982590 5.103778 6.362651 5.306671 7.525357 2.162321 2.649700 6.717452 6.672784 7.688177 1.094799 3.430510 2.189575 3.919657 3.449313 4.381054 4.620640 8.485596 6.361772 7.811706 6.599475 8.722439 0.000000 7.801437 4.049304 2.683983 3.914242 4.357332 5.062507 5.736380 2.197951 2.841209 3.843255 6.265915 6.586966 3.451674 1.097542 3.922069 2.163663 3.432973 2.052824 5.196638 6.330359 3.697270 4.798619 3.157854 7.648490 4.345536 0.000000 9.935708 4.911752 5.832809 7.160254 8.235742 7.629456 9.537832 3.445461 4.671220 8.207804 9.025149 9.916875 2.173311 3.921114 1.095300 3.440846 2.180383 5.861102 7.049262 10.393822 7.712789 9.265944 7.901317 10.986952 2.525293 5.017198 0.000000 10.161459 5.823508 5.002236 6.330591 6.768008 7.426138 8.160771 3.448290 4.754700 6.046229 8.691262 9.050535 3.920516 2.175438 3.441077 1.095420 2.179530 4.366525 7.406995 8.683689 5.679581 6.880671 5.336097 10.115554 5.014776 2.482413 4.347321 0.000000 11.069457 6.160261 6.210191 7.631098 8.390658 8.466024 9.790521 3.934852 5.441643 7.935736 9.844569 10.472220 3.441002 3.441339 2.182188 2.179649 1.095530 5.851096 8.151544 10.469239 7.434190 8.881596 7.402348 11.564800 4.358564 4.333306 2.514094 2.510817 0.000000 0.8979235 0.1917511 0.1596385 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= 191 191 191 191 191 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 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= 8515 NPrTT= 43170 LenC2= 7429 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.43464753845 -1129.42162805854 0.013019479909 -1129.65049638126 -0.228868322720 -1129.61614710186 0.034349279408 -1129.74823490856 -0.132087806708 -1129.76262183490 -0.014386926335 -1129.76371578071 -0.001093945813 -1129.76388605309 -0.000170272380 -1129.76389412550 -0.000008072413 -1129.76390024100 -0.000006115497 -1129.76389933759 0.000000903407 -1129.76390062269 -0.000001285091 -1129.76390061415 0.000000008539 -1129.76390063741 -0.000000023266 -1129.76390064168 -0.000000004266 -1129.76390064186 -0.000000000177 -1129.76390064186 -0.000000000007 -1129.76390064 17 1.125915889584e+03 -5.006851032198e+03 1.573658527980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03906803e+00 2.04993671e+00 4.26601901e-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 7 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 0.021567359 -0.038641071 -0.008619803 0.017163839 -0.071823422 -0.009787727 0.005998108 0.000381064 -0.001286940 -0.010262693 0.003756613 0.000026077 -0.001251018 0.001563155 0.000442805 -0.004749077 -0.013548075 -0.003568690 0.003786615 0.002461707 0.000732223 0.010413578 -0.003250656 0.000946727 -0.012113160 0.071869228 0.011173006 -0.004037045 0.008300472 0.002288175 -0.011592911 0.021789191 0.004910674 0.008890589 0.002880837 0.000906220 0.000038218 -0.006768849 0.006120925 0.004444300 0.005389109 -0.004957354 -0.005271408 -0.004547311 0.008125944 -0.004890573 0.006302431 -0.007416543 -0.011200193 0.003621521 -0.000522141 -0.002055340 -0.002785355 -0.000187032 0.002500123 0.006182496 0.001657382 0.000711592 0.003090426 0.000752112 -0.005316098 0.000552446 0.003666133 0.002471280 -0.000259847 -0.000068525 -0.005313415 0.002577726 -0.003685318 0.003736970 -0.000778387 -0.000079172 0.001584383 -0.001687374 0.001477202 0.002651084 0.001212239 -0.002902277 -0.002414403 -0.001185870 0.002955216 -0.001715053 0.002345283 -0.003101281 -0.003775653 0.001000272 0.000001983 0.071869228 0.013189496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.77988673221 -1129.77992792550 -0.000041193284 -1129.77992767873 0.000000246768 -1129.77992811000 -0.000000431273 -1129.77992813730 -0.000000027301 -1129.77992815038 -0.000000013082 -1129.77992815093 -0.000000000541 -1129.77992815097 -0.000000000046 -1129.77992815098 -0.000000000011 -1129.77992815 9 1.125081313928e+03 -4.978090446806e+03 1.559720152390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.14883 0.03666 0.16213 0.50212 0.41797 -0.43292 0.82556 0.18487 -0.21204 0.39393 -0.24932 -0.15416 -0.05693 0.41602 -0.13105 -0.26764 -0.90486 -1.64986 2.04928 -1.11799 0.73148 0.62264 1.34006 -2.50909 0.20331 -0.12499 0.74855 -0.12456 -1.05860 -2.00693 -0.04678 -0.00079 -0.00322 0.00449 -0.01195 -0.05269 -0.04287 0.09728 0.03550 -0.00174 0.05503 -0.05643 0.00069 0.06822 0.01119 -0.00548 0.01787 -0.03037 0.00903 -0.00509 -0.00339 -0.00228 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 N 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 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 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 N 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 0.74383 1.22402 0.97461 1.01027 1.08768 0.92859 1.79820 1.78692 1.80244 0.22767 0.22856 0.22794 0.86549 0.72149 0.91287 0.87257 0.66676 0.98380 1.13251 0.85918 0.97212 0.86851 1.30832 1.04684 1.02269 0.43217 0.23192 0.38392 1.15913 0.83111 0.82056 0.76420 0.97105 0.99645 1.15585 0.14107 0.16674 0.48212 1.17438 0.81399 0.76181 0.35364 0.80591 0.95101 0.81575 -0.07786 -0.15234 0.20347 1.17434 0.81399 0.74984 0.39394 0.91531 0.88105 0.79726 -0.07047 -0.14923 0.22382 1.17431 0.81400 0.74948 0.54846 0.91101 0.94890 0.77920 -0.04970 0.18587 0.22430 1.17440 0.81406 0.75416 0.53891 0.91564 0.93014 0.76580 0.04583 0.18313 0.25242 1.17436 0.81389 0.75284 0.47867 0.89654 0.89926 0.80760 -0.06385 -0.15324 0.15008 1.17451 0.81399 0.78876 0.25359 0.90234 0.84467 0.74516 0.09284 0.06793 0.17492 1.17418 0.81429 0.72015 0.74603 0.92561 0.88763 0.92007 0.26857 0.18152 0.20872 1.17450 0.81392 0.74697 0.68253 0.91200 0.79574 0.82492 -0.04723 -0.04986 0.25485 1.17436 0.81411 0.75182 0.52203 0.94601 0.89383 0.78300 0.16397 -0.01815 0.23443 1.17441 0.81401 0.75580 0.56276 0.91752 0.92083 0.76595 0.02697 0.18587 0.21602 1.17438 0.81402 0.75071 0.55978 0.92800 0.88935 0.79428 0.11198 0.11512 0.21764 1.17442 0.81414 0.75630 0.52889 0.92877 0.89965 0.77614 0.05667 0.07095 0.21658 1.17441 0.81413 0.75560 0.52306 0.91098 0.90920 0.78428 -0.01191 0.15585 0.22150 1.17444 0.81415 0.75885 0.52703 0.94052 0.88740 0.76771 0.14195 0.01924 0.19487 0.49729 0.16352 0.49925 0.16607 0.51584 0.25011 0.50741 0.26024 0.51003 0.24083 0.50718 0.26390 0.51153 0.23193 0.50971 0.21428 0.51717 0.26938 0.51505 0.24950 0.51543 0.25298 0.51510 0.24964 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 N 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 -0.063712 -0.258181 -0.488259 0.350246 0.270141 -0.285819 -0.374494 0.243863 0.141286 -0.846786 -0.108328 -0.265412 -0.340144 -0.355269 -0.222492 -0.237102 -0.226157 0.339193 0.334680 0.234049 0.232343 0.249138 0.228913 0.256544 0.276004 0.213451 0.235450 0.231592 0.235261 0.00000 -1.15824656e+00 2.27832505e+00 2.39358108e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9440 5.7909 0.0608 6.4966 -93.8753 -103.7395 -110.3734 8.2655 -0.2629 -2.7236 8.7874 -1.0768 -7.7107 8.2655 -0.2629 -2.7236 -180.3077 74.5418 -8.9796 -43.7365 52.7274 1.4787 -33.5243 12.7508 -3.0100 14.5725 -6163.9230 -1550.5161 -177.1574 435.0008 -70.9491 307.6277 23.6068 -63.1340 37.0252 -1355.2486 -1254.5223 -293.1852 -40.5101 -15.1753 79.4998 0 -1129.7799282 5.85E-9 4.629E-5 6.5332231,-0.8005398,-5.7326832,6.1451978,-0.1954435,-2.0249255 C01 [X(C14H12Cl1N1O1)] -1.1582466 2.278325 0.0239358 @ -0.000042513 0.000063684 0.000003909 0.000008640 -0.000169018 0.000007841 -0.000012360 -0.000079757 0.000004542 0.000039749 -0.000008948 -0.000027795 0.000016459 0.000021740 -0.000003817 -0.000020048 0.000070683 0.000030173 -0.000030140 -0.000020339 0.000009749 -0.000022843 0.000010890 -0.000062214 0.000018392 0.000263023 -0.000008700 -0.000011543 0.000036998 -0.000002266 0.000107554 -0.000085630 -0.000005029 -0.000051476 -0.000004782 -0.000009055 -0.000019434 0.000000755 0.000043075 0.000087400 -0.000070133 0.000041281 0.000035338 -0.000023973 -0.000013518 -0.000091192 -0.000028590 0.000009720 0.000010298 0.000039825 -0.000031177 -0.000051712 0.000012817 0.000013629 -0.000003805 -0.000015801 -0.000010441 0.000003291 -0.000006196 0.000000619 0.000005556 -0.000002786 -0.000014727 -0.000009362 -0.000020072 0.000003560 0.000006433 -0.000015841 0.000024278 -0.000006584 0.000000405 0.000008059 -0.000002985 0.000015886 -0.000020552 0.000008912 0.000017776 0.000003293 0.000004936 0.000006230 -0.000000151 0.000014759 -0.000005927 -0.000001456 0.000008281 -0.000002920 0.000007169 233.6088999999999 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000295235 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6088999999999 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20291.inp" -scrdir="/scratch/" chk=000295235-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 000295235 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 14 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000058 0.039101 0.010559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.405718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.5090443377 202 468 202 64 64 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 0 233.6088999999999 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044386 0.000000 5.265259 2.351383 0.000000 4.104248 2.991548 1.421454 0.000000 4.645190 4.401904 2.439795 1.433172 0.000000 2.781973 2.880884 2.484796 1.420911 2.479776 0.000000 4.097606 5.364697 3.725021 2.441897 1.412186 2.825598 0.000000 7.146018 2.426684 2.453089 3.833005 4.855728 4.538078 6.175625 0.000000 5.640017 1.269128 1.399404 2.543896 3.786320 3.051300 4.977700 1.508661 0.000000 6.164804 5.186217 2.877665 2.573919 1.519686 3.877987 2.545902 4.910753 4.256123 0.000000 1.826103 4.233778 3.744906 2.426154 2.819089 1.403635 2.412897 5.926780 4.450216 4.338706 0.000000 2.789700 5.328447 4.264090 2.843287 2.473464 2.467509 1.413704 6.656237 5.276746 3.860093 1.405820 0.000000 7.876123 2.858249 3.702424 5.001316 6.129265 5.476204 7.401666 1.418684 2.498125 6.256213 6.876581 7.752373 0.000000 8.035315 3.698735 2.934853 4.321522 5.011466 5.314099 6.403133 1.420954 2.583320 4.661268 6.627405 7.127050 2.448641 0.000000 9.279443 4.257464 4.881878 6.251056 7.266521 6.837795 8.597692 2.455089 3.808081 7.177556 8.239538 9.054159 1.409638 2.825824 0.000000 9.416731 4.862711 4.331292 5.724316 6.355203 6.710759 7.757763 2.457461 3.866056 5.843443 8.034993 8.527541 2.825251 1.411992 2.447591 0.000000 9.976152 5.090267 5.137623 6.557592 7.366073 7.371701 8.756612 2.839323 4.346285 7.003622 8.752293 9.400069 2.448040 2.449067 1.415250 1.414122 0.000000 6.136169 3.220717 1.020991 2.074388 2.542785 3.367050 3.947895 2.524558 2.060827 2.389557 4.500208 4.769904 3.871702 2.519251 4.840711 3.848805 4.834255 0.000000 2.928419 2.150722 2.724141 2.177730 3.463923 1.090774 3.916314 4.243409 2.748461 4.749750 2.186368 3.459044 4.958481 5.242757 6.356980 6.582691 7.060408 3.728103 0.000000 4.957077 6.406101 4.602572 3.435346 2.166090 3.921514 1.095923 7.019963 5.924501 2.735705 3.406247 2.167575 8.291059 7.091982 9.423839 8.391534 9.471208 4.643510 5.012233 0.000000 6.670250 5.155623 2.884094 2.917929 2.195124 4.259268 3.292135 4.621267 4.147967 1.109001 4.873499 4.527152 5.873501 4.368572 6.715084 5.451930 6.536129 2.220438 5.015104 3.511661 0.000000 6.625381 6.243539 3.963968 3.481792 2.168631 4.648289 2.630666 6.000229 5.350782 1.102129 4.830854 4.043579 7.344745 5.672858 8.231601 6.785611 7.989971 3.483653 5.612281 2.354544 1.774986 0.000000 6.665797 5.195417 2.895324 2.923353 2.193787 4.261886 3.282778 4.610656 4.162981 1.109218 4.869235 4.518007 6.013653 4.123421 6.829596 5.245343 6.507749 2.266531 5.023450 3.498520 1.792646 1.775629 0.000000 2.925589 6.335205 5.357054 3.936247 3.464275 3.454930 2.189786 7.744811 6.351902 4.735215 2.181167 1.092978 8.824148 8.212990 10.136725 9.612101 10.492848 5.844723 4.360130 2.510510 5.426167 4.725386 5.414483 0.000000 7.456059 2.511981 3.982591 5.103779 6.362651 5.306670 7.525358 2.162322 2.649700 6.717452 6.672783 7.688177 1.094800 3.430511 2.189576 3.919657 3.449313 4.381054 4.620640 8.485597 6.361772 7.811707 6.599475 8.722438 0.000000 7.801437 4.049304 2.683983 3.914242 4.357331 5.062507 5.736379 2.197951 2.841210 3.843255 6.265915 6.586966 3.451673 1.097542 3.922069 2.163663 3.432973 2.052823 5.196638 6.330360 3.697270 4.798619 3.157854 7.648490 4.345536 0.000000 9.935708 4.911751 5.832809 7.160254 8.235742 7.629455 9.537832 3.445460 4.671220 8.207803 9.025149 9.916875 2.173311 3.921113 1.095300 3.440847 2.180383 5.861102 7.049262 10.393822 7.712789 9.265944 7.901317 10.986952 2.525293 5.017198 0.000000 10.161459 5.823508 5.002236 6.330591 6.768007 7.426138 8.160771 3.448291 4.754701 6.046228 8.691262 9.050535 3.920516 2.175437 3.441077 1.095420 2.179531 4.366525 7.406995 8.683690 5.679580 6.880671 5.336097 10.115554 5.014777 2.482413 4.347321 0.000000 11.069457 6.160262 6.210191 7.631098 8.390657 8.466024 9.790521 3.934852 5.441643 7.935736 9.844569 10.472221 3.441002 3.441339 2.182188 2.179649 1.095530 5.851096 8.151544 10.469239 7.434190 8.881596 7.402349 11.564800 4.358564 4.333306 2.514095 2.510817 0.000000 C14H12ClNO 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 0 233.6088999999999 AuxInfo=1/0/N:10,17,15,16,13,14,7,12,6,5,8,11,4,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s4;s5;;s2s3s8;s5;s1s6;s7s11;s8;s8;s13;s14;s15s16;s3;s6;s7;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8979234 0.1917511 0.1596385 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= 8515 NPrTT= 43170 LenC2= 7429 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.46722754955 -1129.39630004605 0.070927503492 -1129.64718943469 -0.250889388637 -1129.65133825894 -0.004148824248 -1129.75271600339 -0.101377744451 -1129.77835153652 -0.025635533135 -1129.77951720228 -0.001165665760 -1129.77984118535 -0.000323983070 -1129.77985317426 -0.000011988906 -1129.77995503693 -0.000101862666 -1129.77995371948 0.000001317446 -1129.77995561803 -0.000001898547 -1129.77995560696 0.000000011064 -1129.77995564285 -0.000000035885 -1129.77995564932 -0.000000006473 -1129.77995564961 -0.000000000284 -1129.77995564965 -0.000000000047 -1129.77995565 17 1.125081485942e+03 -4.978091039435e+03 1.559720553505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 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= 9.81D-15 1.11D-09 XBig12= 5.83D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.38D+02 1.97D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 7.24D-01 1.06D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 3.98D-04 1.38D-03. 71 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 6.73D-08 2.10D-05. 14 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 6.27D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.56D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.975 -0.902 184.963 -2.149 -8.094 74.848 466.096 -6.649 402.355 -5.743 -24.472 118.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1683.600S 2018-04-16T15:52:15.000+02:00 -100.69517 -18.74747 -14.05396 -10.01789 -9.96688 -9.96429 -9.93614 -9.93208 -9.93126 -9.92677 -9.92618 -9.92302 -9.92085 -9.91916 -9.91714 -9.91647 -9.91138 -9.17420 -6.99996 -6.98627 -6.98586 -0.96147 -0.87649 -0.80525 -0.79494 -0.76231 -0.71197 -0.70367 -0.69387 -0.68401 -0.63168 -0.60627 -0.57190 -0.56236 -0.54691 -0.52887 -0.50016 -0.47448 -0.44838 -0.44194 -0.42483 -0.42046 -0.40890 -0.40304 -0.39225 -0.39124 -0.38223 -0.38035 -0.36797 -0.36456 -0.34809 -0.33484 -0.33277 -0.32664 -0.32206 -0.31760 -0.29636 -0.26811 -0.26150 -0.24673 -0.24337 -0.22160 -0.21523 -0.20359 -0.08918 -0.05674 -0.04466 -0.04025 -0.00921 0.00428 0.03479 0.08338 0.08787 0.09068 0.09637 0.11281 0.11579 0.12547 0.12896 0.13320 0.14407 0.14819 0.15059 0.16202 0.16841 0.17421 0.18720 0.19408 0.19991 0.21117 0.22697 0.22985 0.24766 0.25139 0.25686 0.26628 0.27367 0.28406 0.29108 0.29194 0.30115 0.30717 0.32150 0.32693 0.33225 0.33361 0.34062 0.34858 0.35317 0.36237 0.36661 0.37061 0.37315 0.37571 0.38061 0.38813 0.39404 0.39950 0.40229 0.40466 0.41146 0.41810 0.42001 0.43542 0.44669 0.46527 0.48512 0.48573 0.49688 0.51100 0.52038 0.53142 0.54381 0.56450 0.57916 0.60670 0.61132 0.61319 0.61881 0.64006 0.64952 0.66228 0.68974 0.69694 0.70692 0.71499 0.71960 0.77265 0.78797 0.80087 0.84151 0.85704 0.88950 0.89908 0.90704 0.92238 0.94166 0.95095 0.95522 0.96830 0.99493 1.02307 1.03141 1.05585 1.06286 1.07605 1.09109 1.10679 1.14538 1.16109 1.18253 1.19982 1.21711 1.24834 1.29041 1.34328 1.35516 1.39942 1.44627 1.47433 1.71704 5.88263 5.91667 5.92040 8.82906 22.25793 22.31119 22.48279 22.52639 22.53743 22.57290 22.57829 22.61630 22.64858 22.66145 22.66330 22.69396 22.75861 22.77803 31.50001 41.55536 217.73237 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 N 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 -0.063661 -0.258103 -0.488225 0.350079 0.270254 -0.285723 -0.374465 0.243987 0.141121 -0.846814 -0.108345 -0.265440 -0.340248 -0.355291 -0.222481 -0.237119 -0.226153 0.339191 0.334733 0.234031 0.232344 0.249122 0.228905 0.256546 0.276037 0.213428 0.235433 0.231602 0.235258 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 N C C C C C C C C C C C C C C -0.063661 -0.258103 -0.149035 0.350079 0.270254 0.049010 -0.140433 0.243987 0.141121 -0.136445 -0.108345 -0.008893 -0.064211 -0.141864 0.012952 -0.005517 0.009106 0.00000 -1.38849305e+00 2.14111652e+00 1.40856826e-01 2.78975421e+02 -9.02345203e-01 1.84962779e+02 -2.14899137e+00 -8.09398248e+00 7.48478543e+01 -4.6641 -2.3857 -0.0023 -0.0019 -0.0012 5.6582 25.2203 38.8361 66.3132 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 25.2076 38.8291 66.3059 87.7991 110.4510 140.2856 166.9746 193.9089 229.8881 253.6843 279.0100 310.9073 322.4830 360.1253 401.1339 412.4579 445.6252 451.8105 474.3304 572.3838 579.8592 613.9601 626.5166 636.8770 669.1846 686.7912 702.7686 722.7567 764.3403 791.7202 805.0049 852.7640 861.2772 887.3204 926.3663 934.6173 939.2199 983.4279 984.4458 989.3786 1006.7216 1023.9602 1042.2586 1072.2871 1081.4522 1093.0405 1134.6071 1174.8754 1185.7840 1192.4199 1238.9462 1267.9636 1271.9079 1317.7743 1372.1659 1384.5532 1395.1478 1410.8645 1432.3780 1450.6284 1479.3279 1480.3897 1483.6190 1510.1578 1576.4249 1588.8287 1608.5327 1610.7859 1613.5687 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