Gaussian 09 GINC-KIMIK2064 CBGUSER 000227143 EM64L-G09RevD.01 8-Jan-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 233.0297999999999 0 1 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6094.inp" -scrdir="/scratch/" chk=000227143.chk nprocshared=4 mem=3800MB #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 000227143 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 9 10 12 15 5 6 7 9 16 17 10 18 19 8 11 12 20 21 22 23 24 13 25 14 14 26 27 28 29 30 1.7813 1.7813 1.3611 1.4267 1.4494 1.4495 1.4104 1.5206 1.0994 1.0954 1.5206 1.0994 1.0954 1.3949 1.3949 1.3949 1.0844 1.094 1.0946 1.0941 1.0946 1.3948 1.0839 1.3949 1.3948 1.0863 1.0846 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 4 9 9 16 4 4 4 10 10 18 4 4 8 7 7 12 1 1 1 5 5 21 2 2 2 6 6 23 7 7 13 3 3 8 11 11 14 12 12 13 3 3 3 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 7 9 16 17 16 17 17 10 18 19 18 19 19 8 11 11 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 28 29 30 29 30 30 117.0793 119.1544 120.4232 120.4192 111.0254 108.4003 113.4472 107.6709 112.6143 103.1433 111.0176 108.4549 113.4043 107.6326 112.6334 103.1626 120.006 119.9894 120.0046 119.9937 123.4182 116.5767 111.4262 107.2314 107.4396 111.5537 111.2469 107.7266 111.4212 107.2307 107.4526 111.5911 111.2093 107.72 120.0032 123.806 116.1791 120.0232 119.9797 119.9971 119.9953 119.9969 120.0072 120.0062 123.8495 116.1443 111.5572 111.5569 107.1693 112.2774 106.9552 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 8 8 7 7 20 20 7 7 25 25 3 3 8 8 11 11 26 26 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 12 12 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 14 28 29 30 9 16 17 9 16 17 10 18 19 10 18 19 8 11 8 11 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 20 12 20 13 25 13 25 3 14 3 14 14 26 14 26 13 27 13 27 12 27 12 27 179.9922 -0.0096 63.2235 -63.2414 179.9827 -89.5845 28.4881 142.4098 89.7721 -152.1553 -38.2336 -90.8669 27.188 141.1434 89.7765 -152.1687 -38.2132 -179.9963 0.0009 -0.6479 179.3493 179.6358 -60.5522 59.7673 61.1221 -179.0659 -58.7464 -51.9091 67.9029 -171.7775 179.6349 -60.5321 59.7787 61.0827 -179.0843 -58.7735 -51.959 67.874 -171.8152 -179.9952 -1.2678 0.0076 178.735 179.9954 -1.3033 -0.0073 178.694 179.9887 -0.0095 1.1764 -178.8218 0.0089 179.7102 -178.7886 0.9127 -179.9871 0.0843 0.0111 -179.9176 -0.0108 179.9232 -179.7121 0.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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= 8256 NPrTT= 40261 LenC2= 7288 LenP2D= 23438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.71D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00495 0.01037 0.01165 0.01197 0.01336 0.01952 0.02074 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02165 0.02203 0.02674 0.04276 0.04465 0.04901 0.05485 0.05512 0.05620 0.05829 0.05851 0.09019 0.09243 0.09911 0.10702 0.12719 0.12877 0.14731 0.15237 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16014 0.16100 0.16462 0.19450 0.21687 0.21931 0.22274 0.22391 0.22804 0.23451 0.23604 0.24672 0.25009 0.25023 0.25685 0.27647 0.29388 0.30316 0.32254 0.33752 0.33915 0.34104 0.34194 0.34208 0.34283 0.34299 0.34310 0.34355 0.34612 0.34827 0.35232 0.35482 0.35530 0.35862 0.38235 0.38325 0.41119 0.42178 0.42731 0.44655 0.46219 0.46472 0.46831 0.49255 0.54796 RFO step: Lambda=-1.00175617D-06. 1 2 0.00082854 0.00000048 0.00000082 0.00000073 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 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 3.57665 3.57518 2.65714 2.76752 2.78129 2.78189 2.67517 2.91299 2.08681 2.08643 2.91271 2.08680 2.08664 2.68646 2.70630 2.67081 2.06500 2.07698 2.07885 2.07685 2.07900 2.65689 2.06533 2.67578 2.67020 2.07122 2.06463 2.09292 2.09275 2.07824 2.04989 2.04591 2.11861 2.11866 1.93556 1.90655 1.93823 1.90241 1.91809 1.86117 1.93510 1.90725 1.93582 1.90303 1.91859 1.86235 2.10943 2.11328 2.06047 2.10718 2.13856 2.03742 1.90854 1.84952 1.84627 1.96247 1.95985 1.93002 1.90865 1.84992 1.84619 1.96258 1.95909 1.93029 2.09655 2.11463 2.07200 1.99415 2.17122 2.11779 2.13142 2.07285 2.07890 2.05295 2.12829 2.10195 1.94319 1.94356 1.83413 1.91123 1.91531 1.91508 -3.13052 0.00369 1.06499 -1.07346 3.13740 -1.66605 0.43108 2.47903 1.47719 -2.70887 -0.66091 -1.66410 0.43395 2.48234 1.47584 -2.70929 -0.66090 3.08749 -0.05349 -0.05238 3.08982 -3.12757 -1.07816 1.11183 1.05603 3.10544 -0.98776 -0.97781 1.07160 -3.02160 -3.13959 -1.08954 1.10030 1.04303 3.09308 -1.00026 -0.99286 1.05718 -3.03616 3.13910 -0.00932 -0.00309 3.13168 3.13889 -0.00756 -0.00210 3.13463 3.14026 0.00580 0.00511 -3.12935 0.00483 3.14095 -3.13202 0.00410 -3.13682 0.00463 -0.00311 3.13834 -0.00220 3.13953 -3.13830 0.00344 0.00010 0.00009 -0.00030 -0.00011 -0.00008 -0.00006 0.00020 -0.00014 0.00010 0.00009 -0.00013 0.00010 0.00008 0.00005 -0.00013 0.00006 0.00004 0.00004 0.00006 0.00004 0.00007 0.00022 0.00005 0.00002 0.00014 -0.00002 0.00008 -0.00002 -0.00002 0.00012 0.00007 0.00005 -0.00004 -0.00001 -0.00008 0.00002 0.00001 0.00006 0.00006 -0.00006 -0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00007 0.00003 -0.00006 -0.00002 0.00005 -0.00002 0.00005 0.00000 -0.00005 -0.00005 0.00004 0.00001 0.00004 0.00008 -0.00012 -0.00001 -0.00001 0.00007 0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00022 -0.00039 -0.00039 -0.00015 -0.00009 0.00004 -0.00039 0.00018 -0.00018 -0.00038 0.00019 -0.00019 -0.00020 -0.00035 -0.00006 0.00002 -0.00001 -0.00010 0.00001 -0.00009 0.00022 0.00002 -0.00015 0.00006 -0.00011 0.00007 -0.00014 -0.00013 0.00008 -0.00012 0.00013 -0.00005 -0.00009 0.00011 0.00016 -0.00007 0.00019 0.00014 -0.00054 0.00019 0.00022 -0.00010 0.00014 0.00011 -0.00058 -0.00007 -0.00010 0.00017 -0.00001 0.00005 -0.00004 0.00023 0.00007 0.00013 0.00014 -0.00030 -0.00024 0.00019 0.00004 0.00014 0.00018 -0.00028 -0.00025 0.00000 0.00023 -0.00023 0.00042 -0.00032 -0.00010 -0.00025 0.00021 0.00004 0.00019 0.00040 -0.00059 0.00003 0.00001 -0.00022 0.00067 -0.00027 -0.00027 0.00009 0.00009 0.00032 -0.00058 -0.00012 -0.00041 0.00000 -0.00061 -0.00023 0.00017 -0.00044 -0.00021 0.00022 -0.00042 -0.00039 0.00005 -0.00059 -0.00008 0.00001 0.00010 0.00020 0.00014 0.00046 0.00001 -0.00025 0.00007 -0.00038 0.00022 0.00053 0.00009 0.00004 0.00033 -0.00008 -0.00044 -0.00015 -0.00056 0.00012 0.00040 0.00000 0.00009 -0.00017 0.00000 -0.00025 -0.00001 -0.00020 0.00007 -0.00011 -0.00008 -0.00007 0.00017 0.00017 -0.00009 -0.00006 0.00009 0.00012 0.00006 0.00004 0.00006 0.00004 0.00002 0.00004 -0.00001 0.00002 0.00046 0.00046 -0.00038 -0.00002 -0.00013 -0.00012 0.00046 -0.00027 0.00015 0.00044 -0.00023 0.00015 0.00044 0.00021 -0.00012 0.00014 0.00010 0.00011 0.00026 0.00009 0.00027 0.00034 0.00013 0.00012 0.00028 0.00001 0.00019 -0.00001 0.00000 0.00033 0.00046 0.00021 -0.00017 -0.00004 -0.00032 -0.00016 0.00007 0.00027 0.00056 -0.00041 -0.00003 -0.00038 0.00000 0.00010 0.00074 -0.00046 -0.00007 -0.00008 0.00015 0.00006 -0.00007 0.00001 0.00003 -0.00043 -0.00020 0.00021 0.00044 -0.00012 -0.00013 -0.00047 -0.00023 0.00045 0.00048 -0.00020 -0.00012 0.00019 -0.00008 -0.00002 0.00020 -0.00018 -0.00005 0.00009 -0.00003 0.00014 0.00033 -0.00047 -0.00010 -0.00008 0.00070 0.00003 -0.00026 -0.00028 0.00050 0.00058 -0.00074 -0.00065 -0.00069 -0.00114 -0.00112 -0.00168 -0.00059 -0.00057 -0.00113 0.00084 0.00071 -0.00008 0.00029 0.00016 -0.00063 0.00040 -0.00029 0.00098 0.00029 0.00033 -0.00005 0.00030 0.00056 0.00018 0.00053 0.00059 0.00021 0.00056 -0.00035 -0.00075 -0.00028 0.00007 -0.00033 0.00014 0.00014 -0.00026 0.00021 -0.00033 -0.00033 0.00034 0.00034 0.00030 0.00011 -0.00037 -0.00057 -0.00002 -0.00010 -0.00002 -0.00009 0.00015 0.00008 0.00034 0.00027 -0.00021 0.00002 -0.00013 0.00010 0.00011 -0.00012 0.00018 -0.00005 0.00025 0.00024 -0.00078 -0.00040 -0.00028 -0.00022 0.00050 -0.00066 0.00033 0.00026 -0.00061 0.00033 0.00025 0.00001 -0.00048 0.00007 0.00012 0.00010 0.00017 0.00009 0.00018 0.00056 0.00015 -0.00003 0.00034 -0.00010 0.00025 -0.00014 -0.00013 0.00040 0.00034 0.00034 -0.00022 -0.00012 -0.00021 0.00000 0.00000 0.00045 0.00070 -0.00095 0.00017 -0.00016 -0.00010 0.00024 0.00085 -0.00103 -0.00015 -0.00018 0.00033 0.00004 -0.00002 -0.00002 0.00026 -0.00036 -0.00007 0.00035 0.00014 -0.00036 0.00006 -0.00042 -0.00009 0.00063 0.00020 -0.00045 -0.00011 0.00042 -0.00031 0.00039 -0.00012 -0.00028 -0.00031 0.00030 0.00001 0.00033 0.00073 -0.00106 -0.00007 -0.00007 0.00047 0.00070 -0.00053 -0.00055 0.00059 0.00066 -0.00042 -0.00123 -0.00081 -0.00155 -0.00112 -0.00229 -0.00083 -0.00040 -0.00157 0.00063 0.00093 -0.00050 -0.00010 0.00020 -0.00122 0.00033 -0.00027 0.00108 0.00048 0.00047 0.00041 0.00031 0.00032 0.00025 0.00015 0.00081 0.00074 0.00064 -0.00031 -0.00042 -0.00036 -0.00037 -0.00048 -0.00042 0.00025 0.00015 0.00021 -0.00023 -0.00050 0.00035 0.00009 0.00029 -0.00010 -0.00029 -0.00068 -0.00010 -0.00017 0.00015 0.00008 0.00006 0.00002 0.00043 0.00039 -0.00015 0.00006 -0.00007 0.00014 0.00013 -0.00008 0.00017 -0.00003 3.57690 3.57541 2.65636 2.76712 2.78101 2.78168 2.67567 2.91233 2.08714 2.08669 2.91210 2.08713 2.08689 2.68647 2.70582 2.67089 2.06512 2.07709 2.07902 2.07694 2.07918 2.65745 2.06548 2.67575 2.67054 2.07112 2.06488 2.09278 2.09262 2.07864 2.05023 2.04625 2.11840 2.11854 1.93535 1.90655 1.93823 1.90286 1.91879 1.86022 1.93527 1.90709 1.93572 1.90327 1.91944 1.86131 2.10929 2.11310 2.06079 2.10722 2.13854 2.03740 1.90880 1.84917 1.84620 1.96282 1.95999 1.92966 1.90871 1.84950 1.84610 1.96321 1.95929 1.92984 2.09643 2.11504 2.07170 1.99454 2.17111 2.11751 2.13112 2.07314 2.07891 2.05327 2.12902 2.10089 1.94313 1.94349 1.83460 1.91193 1.91477 1.91452 -3.12992 0.00436 1.06457 -1.07468 3.13659 -1.66760 0.42995 2.47674 1.47637 -2.70927 -0.66248 -1.66347 0.43488 2.48185 1.47575 -2.70909 -0.66212 3.08782 -0.05376 -0.05130 3.09030 -3.12710 -1.07775 1.11214 1.05634 3.10569 -0.98760 -0.97701 1.07234 -3.02095 -3.13990 -1.08997 1.09994 1.04266 3.09260 -1.00069 -0.99261 1.05733 -3.03595 3.13887 -0.00982 -0.00274 3.13176 3.13918 -0.00765 -0.00240 3.13395 3.14016 0.00563 0.00526 -3.12927 0.00489 3.14096 -3.13158 0.00449 -3.13697 0.00469 -0.00318 3.13847 -0.00208 3.13946 -3.13813 0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000058 0.003232 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207236e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 9 10 12 15 5 6 7 9 16 17 10 18 19 8 11 12 20 21 22 23 24 13 25 14 14 26 27 28 29 30 1.8927 1.8919 1.4061 1.4645 1.4718 1.4721 1.4156 1.5415 1.1043 1.1041 1.5413 1.1043 1.1042 1.4216 1.4321 1.4133 1.0928 1.0991 1.1001 1.099 1.1002 1.406 1.0929 1.416 1.413 1.096 1.0926 1.1075 1.1074 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 5 5 6 4 4 4 9 9 16 4 4 4 10 10 18 4 4 8 7 7 12 1 1 1 5 5 21 2 2 2 6 6 23 7 7 13 3 3 8 11 11 14 12 12 13 3 3 3 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 7 9 16 17 16 17 17 10 18 19 18 19 19 8 11 11 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 28 29 30 29 30 30 117.4502 117.2222 121.3875 121.3903 110.8993 109.2375 111.0524 109.0002 109.8987 106.6372 110.8731 109.2771 110.9142 109.0357 109.9271 106.7047 120.8617 121.0822 118.0561 120.7325 122.5307 116.7357 109.3513 105.9698 105.7835 112.4414 112.2909 110.5818 109.3577 105.9927 105.7789 112.4477 112.2476 110.5974 120.1233 121.1592 118.717 114.2564 124.402 121.3403 122.1216 118.7654 119.1123 117.6252 121.942 120.4329 111.3367 111.3578 105.0877 109.5054 109.7391 109.7258 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 15 15 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 8 8 7 7 20 20 7 7 25 25 3 3 8 8 11 11 26 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 12 12 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 14 28 29 30 9 16 17 9 16 17 10 18 19 10 18 19 8 11 8 11 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 20 12 20 13 25 13 25 3 14 3 14 14 26 14 26 13 27 13 27 12 27 12 -179.3655 0.2115 61.0193 -61.5045 179.7599 -95.4576 24.6988 142.0379 84.6369 -155.2066 -37.8675 -95.346 24.8636 142.2279 84.5595 -155.2309 -37.8667 176.9003 -3.0646 -3.0013 177.0338 -179.1964 -61.7739 63.7034 60.5059 177.9284 -56.5942 -56.0245 61.398 -173.1247 -179.8852 -62.4263 63.0424 59.7615 177.2204 -57.3109 -56.8869 60.572 -173.9593 179.8573 -0.534 -0.1768 179.4319 179.8454 -0.4331 -0.1204 179.6011 179.9235 0.3322 0.2929 -179.2984 0.2769 179.963 -179.4514 0.2348 -179.7264 0.2651 -0.1779 179.8136 -0.1263 179.882 -179.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.0297999999999 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109715 0.000000 8.430497 6.319934 0.000000 4.038497 4.038528 4.816643 0.000000 2.732059 4.875534 6.116066 1.449351 0.000000 4.867307 2.731986 5.047626 1.449520 2.499732 0.000000 4.868718 4.868705 3.658754 1.410411 2.481967 2.482064 0.000000 6.176728 4.731999 2.387100 2.429554 3.757249 2.842257 1.394897 0.000000 1.781323 5.803375 6.769774 2.448288 1.520563 3.299482 3.289255 4.505305 0.000000 5.811773 1.781278 5.413664 2.448361 3.311577 1.520620 3.289296 3.454587 4.464750 0.000000 4.735737 6.179758 4.150825 2.429329 2.841856 3.757193 1.394872 2.416066 3.459782 4.509517 0.000000 7.163990 5.963687 1.361065 3.705242 4.897938 4.237076 2.415983 1.394929 5.561277 4.750329 2.789760 0.000000 5.966344 7.166792 3.658472 3.705076 4.236588 4.898030 2.415995 2.789901 4.753910 5.564801 1.394835 2.416101 0.000000 7.074163 7.074655 2.386593 4.200069 5.089674 5.090016 2.789657 2.416069 5.663694 5.664071 2.415871 1.394948 1.394838 0.000000 9.469062 7.713072 1.426729 6.066958 7.274731 6.431317 4.793247 3.671088 7.877106 6.785025 4.965227 2.378240 4.102888 2.708301 0.000000 2.905891 4.450471 6.851731 2.077290 1.099367 2.575272 3.333763 4.474390 2.129690 3.046435 3.845727 5.709841 5.231751 6.023029 8.077979 0.000000 2.902476 5.597673 6.302467 2.136342 1.095400 3.368035 2.706655 4.063842 2.189284 3.912959 2.593560 5.010372 3.913471 4.950081 7.335647 1.719352 0.000000 4.435598 2.904872 6.053800 2.078149 2.570884 1.099393 3.334460 3.848128 3.029905 2.129259 4.473557 5.233810 5.709380 6.023808 7.434700 2.374113 3.596391 0.000000 5.577683 2.903104 4.518703 2.136020 3.362497 1.095449 2.705948 2.596414 3.889893 2.189606 4.060939 3.915438 5.008040 4.949699 5.924666 3.597435 4.237127 1.719639 0.000000 6.643406 3.950972 2.569661 2.716024 4.159684 2.533217 2.188083 1.084373 4.918859 3.000751 3.420317 2.115460 3.872750 3.374335 3.988284 4.681817 4.650409 3.543763 2.015618 0.000000 2.350442 6.433013 6.352531 2.734545 2.175144 3.761308 3.111462 4.275206 1.094018 5.042374 3.020228 5.129775 4.142303 5.074832 7.341652 3.058492 2.603189 3.695039 4.135680 4.840535 0.000000 2.353722 5.440489 6.975749 2.724198 2.171773 3.097711 3.728723 4.735336 1.094605 4.379781 4.201393 5.890063 5.469974 6.199997 8.164694 2.468992 3.094126 2.541776 3.542247 4.934170 1.767559 0.000000 6.446180 2.350470 4.708645 2.735014 3.776216 2.175745 3.111985 3.012342 5.045839 1.094131 4.281819 4.136855 5.135499 5.075736 6.023179 3.712563 4.164264 3.058606 2.603950 2.584471 5.467359 5.114006 0.000000 5.460591 2.353892 6.255666 2.723752 3.115056 2.171389 3.728484 4.195222 4.389393 1.094650 4.740621 5.465378 5.894372 6.200149 7.578228 2.563240 3.571130 2.468103 3.094112 3.936166 5.120917 4.419352 1.767612 0.000000 3.964207 6.654291 5.232639 2.721995 2.539887 4.165575 2.191531 3.422147 3.017743 4.931621 1.083877 3.871771 2.110527 3.370701 6.002072 3.547065 2.014628 4.686539 4.651400 4.358312 2.606079 3.954078 4.855491 4.949730 0.000000 6.228829 8.177220 4.537437 4.580889 4.863189 5.864851 3.400388 3.876196 5.262332 6.526980 2.154226 3.400557 1.086303 2.154338 4.727803 5.869241 4.366253 6.612764 6.035333 4.958936 4.573196 6.085275 6.110502 6.756315 2.416377 0.000000 7.998661 8.058904 2.693602 5.282715 6.130005 6.160023 3.872491 3.423194 6.653143 6.691905 3.371178 2.192649 2.110722 1.084599 2.408339 7.076476 5.921833 7.099299 5.970804 4.296319 5.991908 7.211411 6.039822 7.232448 4.217018 2.416246 0.000000 9.686372 8.047697 2.093714 6.327340 7.450260 6.809418 5.013520 4.033260 8.183307 7.010381 5.012803 2.718544 4.031454 2.717333 1.095313 8.236979 7.360291 7.857028 6.453098 4.467291 7.678045 8.587476 6.152613 7.697700 5.997233 4.524062 2.227678 0.000000 9.413902 8.356887 2.093687 6.327446 7.450441 6.805602 5.013678 4.033259 7.861688 7.364579 5.013120 2.718652 4.031920 2.717710 1.095281 8.344027 7.512670 7.740588 6.268598 4.475275 7.196346 8.158010 6.704231 8.148919 5.991376 4.522702 2.227199 1.819044 0.000000 10.391233 8.024355 2.038780 6.854733 8.137798 7.037350 5.664972 4.425421 8.748129 7.307278 5.977362 3.273083 5.182547 3.788261 1.094897 8.884927 8.268087 8.032685 6.429487 4.515025 8.248254 8.948358 6.524795 8.168996 7.032779 5.822611 3.485841 1.760106 1.760238 0.000000 0.4345921 0.2762851 0.1753610 -9.95111 -9.95021 -9.94796 -9.94767 -9.94730 -9.94702 -9.90171 -9.89279 -9.89046 -9.88798 -9.17533 -9.17408 -7.00070 -6.99945 -6.98727 -6.98699 -6.98602 -6.98573 -0.99197 -0.89052 -0.80371 -0.79872 -0.77717 -0.70449 -0.69543 -0.68929 -0.63821 -0.63455 -0.58596 -0.57678 -0.54813 -0.52578 -0.50294 -0.46925 -0.45752 -0.44055 -0.43239 -0.42584 -0.42346 -0.41992 -0.41337 -0.38638 -0.38223 -0.37779 -0.37346 -0.36048 -0.34723 -0.34105 -0.33531 -0.32521 -0.31827 -0.29674 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22407 0.97363 1.01215 1.08063 0.92093 1.79097 1.79628 1.80150 0.22819 0.22787 0.22756 0.77468 0.84107 0.90601 0.69824 0.82035 0.94116 0.74381 1.22407 0.97364 1.01214 1.08077 0.92083 1.80252 1.78560 1.80063 0.22748 0.22853 0.22760 0.91917 0.70742 0.89518 0.94662 0.59221 0.91988 1.13220 0.85948 0.93849 0.88073 0.97329 1.20635 1.29611 0.11330 0.38596 0.45838 1.15903 0.83122 0.80318 0.71779 0.94334 0.96856 1.20443 0.04780 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0.51425 0.21690 0.51360 0.18715 0.51424 0.21785 0.52169 0.24022 0.52145 0.25157 0.52019 0.23008 0.51653 0.25954 0.51655 0.25951 0.51668 0.23424 -2.1659 -1.2769 0.3315 2.5360 -97.0797 -116.3773 -103.8740 6.4287 0.3989 -1.2039 8.6973 -10.6003 1.9030 6.4287 0.3989 -1.2039 -267.0134 -85.2063 2.1207 -83.8335 3.0795 3.6200 -34.5090 -8.7497 8.1062 -2.1622 -4307.8730 -2949.4569 -280.3266 199.1985 75.1110 17.4065 -69.7984 26.8590 -20.7591 -1344.7886 -801.1130 -498.1246 -25.3469 6.9678 18.8438 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 0 233.0297999999999 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.369832 0.000000 8.592413 6.256811 0.000000 4.152775 4.152161 4.834068 0.000000 2.809261 5.002326 6.176322 1.471795 0.000000 5.009450 2.808589 5.060935 1.472115 2.513073 0.000000 4.964510 4.968617 3.695173 1.415637 2.518036 2.518351 0.000000 6.327129 4.804952 2.368007 2.467729 3.821799 2.912599 1.421612 0.000000 1.892684 6.001697 6.829153 2.482139 1.541488 3.377804 3.289511 4.565164 0.000000 6.006670 1.891902 5.286083 2.481886 3.376223 1.541340 3.288554 3.421075 4.596580 0.000000 4.800771 6.340670 4.219674 2.479573 2.922442 3.833878 1.432112 2.446844 3.430020 4.574535 0.000000 7.310517 6.050073 1.406097 3.760619 4.981756 4.325598 2.464149 1.413334 5.614695 4.735272 2.817870 0.000000 6.046197 7.308568 3.745629 3.758475 4.328080 4.977314 2.459408 2.806614 4.740989 5.607124 1.405967 2.420120 0.000000 7.216193 7.219271 2.496364 4.291960 5.213667 5.211015 2.876326 2.466618 5.714825 5.708956 2.466984 1.415959 1.413009 0.000000 9.727242 7.670624 1.464511 6.165135 7.431317 6.503949 4.914734 3.712658 8.021540 6.708075 5.131820 2.453657 4.294694 2.884209 0.000000 2.972340 4.584822 6.904153 2.111079 1.104291 2.572165 3.384556 4.546819 2.168883 3.148129 3.954044 5.805931 5.349594 6.167018 8.223157 0.000000 2.944278 5.720406 6.334668 2.133696 1.104089 3.370919 2.710316 4.083392 2.180307 3.951752 2.653394 5.050382 3.986275 5.038758 7.475102 1.771054 0.000000 4.597599 2.965284 6.098014 2.111855 2.573650 1.104285 3.385271 3.944031 3.150703 2.169208 4.559754 5.347860 5.803814 6.165719 7.538852 2.319836 3.594669 0.000000 5.727927 2.952131 4.506502 2.132349 3.370492 1.104204 2.708350 2.643680 3.953777 2.180625 4.092717 3.979033 5.041679 5.032140 5.955336 3.593401 4.229695 1.771919 0.000000 6.818232 3.983505 2.501388 2.751177 4.217281 2.600194 2.210396 1.092753 5.008039 2.931092 3.460079 2.140378 3.897701 3.428168 3.963768 4.739955 4.662586 3.641871 2.082868 0.000000 2.436170 6.653849 6.450228 2.789602 2.208550 3.885941 3.117607 4.356087 1.099091 5.173835 2.932712 5.190112 4.077350 5.102025 7.520152 3.102778 2.561411 3.877387 4.258893 4.967443 0.000000 2.434155 5.707937 7.070862 2.802811 2.207442 3.239788 3.766353 4.847104 1.100081 4.593837 4.193045 5.987121 5.470447 6.277719 8.327326 2.516036 3.108410 2.743839 3.669041 5.090250 1.807838 0.000000 6.662019 2.435747 4.503090 2.794282 3.891006 2.208443 3.121045 2.926666 5.178712 1.099022 4.369938 4.070805 5.185665 5.097446 5.870998 3.881625 4.265865 3.102810 2.556625 2.419825 5.583668 5.309584 0.000000 5.709352 2.433437 6.135838 2.796642 3.232493 2.206833 3.757084 4.175770 4.589537 1.100160 4.846360 5.458297 5.971191 6.263511 7.515605 2.738513 3.658050 2.520263 3.108920 3.875210 5.301006 4.700300 1.808016 0.000000 3.963813 6.809077 5.312574 2.742508 2.589894 4.209234 2.205709 3.450228 2.923551 4.997916 1.092928 3.910244 2.155893 3.440962 6.196262 3.631716 2.075252 4.732197 4.654497 4.391002 2.418611 3.872949 4.965772 5.069612 0.000000 6.272458 8.335916 4.652716 4.635476 4.953653 5.946217 3.445511 3.902614 5.224587 6.586160 2.158976 3.415859 1.096040 2.169070 4.962059 5.991702 4.447800 6.705479 6.070643 4.993713 4.461046 6.050731 6.188761 6.854495 2.458546 0.000000 8.167855 8.184393 2.798150 5.384426 6.276405 6.279824 3.968791 3.464521 6.725306 6.727486 3.451735 2.198986 2.180416 1.092554 2.592963 7.240695 6.042593 7.243807 6.046073 4.332147 6.041006 7.299848 6.046255 7.290041 4.330578 2.499717 0.000000 9.929294 8.069042 2.133475 6.444352 7.620697 6.912503 5.145952 4.081170 8.324504 6.975812 5.183568 2.775317 4.220003 2.867400 1.107526 8.410382 7.510273 7.983532 6.514919 4.462139 7.828515 8.753324 6.062056 7.668028 6.200677 4.756249 2.385442 0.000000 9.721156 8.344530 2.133667 6.455496 7.648341 6.906502 5.155973 4.089986 8.040886 7.325020 5.192740 2.779036 4.227880 2.871580 1.107436 8.528023 7.697558 7.882947 6.317411 4.474319 7.412227 8.340811 6.585600 8.139195 6.208292 4.762411 2.384493 1.808890 0.000000 10.598585 7.845004 2.047615 6.879409 8.221398 7.019322 5.729175 4.415128 8.839004 7.121260 6.107717 3.330069 5.358953 3.956842 1.099757 8.944162 8.341387 8.043892 6.376054 4.420783 8.394150 9.056395 6.257351 7.991084 7.188610 6.057612 3.686578 1.805219 1.804998 0.000000 0.4158285 0.2686920 0.1685195 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= 187 187 187 187 187 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 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= 8256 NPrTT= 40261 LenC2= 7236 LenP2D= 23198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1477.09553736472 -1477.16889332507 -0.073355960352 -1477.30302340172 -0.134130076653 -1477.30338012776 -0.000356726039 -1477.31641947629 -0.013039348528 -1477.31704029708 -0.000620820795 -1477.31705587581 -0.000015578727 -1477.31706381722 -0.000007941407 -1477.31710236437 -0.000038547154 -1477.31710267847 -0.000000314093 -1477.31710254959 0.000000128879 -1477.31710282063 -0.000000271039 -1477.31710282935 -0.000000008723 -1477.31710282994 -0.000000000587 -1477.31710282997 -0.000000000032 -1477.31710282999 -0.000000000024 -1477.31710283 16 1.473018699442e+03 -5.834432218101e+03 1.708870771762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 498073600 MDV= 311566920 LenX= 311566920 LenY= 311528063 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52139960e-01 -5.02356564e-01 1.30428261e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031757159 -0.022966256 0.010562070 0.007920342 0.037298872 -0.013573710 -0.000715717 0.033170626 -0.011724775 -0.014260538 -0.004379634 0.000627858 0.013332985 0.012729619 0.004585943 0.017911891 -0.001383207 -0.006416514 0.024195610 0.011324348 -0.002502463 -0.012973703 0.016898287 -0.005114823 -0.025287607 0.009034874 -0.014764966 -0.011574215 -0.022311992 0.017620910 -0.003181928 -0.026715420 0.007847183 0.003094822 -0.018217927 0.006010305 0.003534008 0.002283651 -0.000443610 -0.008759735 -0.023632570 0.007956853 -0.019014266 0.006684445 -0.003522946 0.005194042 0.004168206 0.000845522 -0.005470779 -0.005708906 0.000766848 0.006423229 0.000159103 -0.001675075 -0.008107078 0.000943461 -0.000100148 0.002145154 0.004913861 -0.001631429 -0.004842574 -0.002365465 -0.000520884 0.001021602 0.004487492 -0.002323810 -0.004991594 -0.001258269 0.001115285 0.003936324 -0.002680161 0.002016750 0.007864036 -0.000062118 0.000487686 -0.000763243 -0.005490533 0.001877881 -0.006472055 0.002291614 -0.001180176 -0.001196715 -0.006545840 0.006245137 -0.000758874 -0.009021232 -0.000790678 0.000039418 0.006351070 -0.002280226 0.037298872 0.011337290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1477.33741771979 -1477.33755434904 -0.000136629250 -1477.33755067498 0.000003674058 -1477.33755570287 -0.000005027896 -1477.33755081627 0.000004886609 -1477.33755118660 -0.000000370331 -1477.33755111015 0.000000076443 -1477.33755129260 -0.000000182446 -1477.33755130364 -0.000000011039 -1477.33755130404 -0.000000000397 -1477.33755130406 -0.000000000029 -1477.33755130408 -0.000000000020 -1477.33755130 12 1.471938400375e+03 -5.788527126621e+03 1.686627689595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 498073600 MDV= 311566920 LenX= 311566920 LenY= 311528063 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -100.692244 -100.690731 -18.792345 -14.038739 -9.966110 -9.962709 -9.961335 -9.957783 -9.956618 -9.955549 -9.951561 -9.910898 -9.901271 -9.900370 -9.900092 -9.170850 -9.169340 -6.996501 -6.995008 -6.983093 -6.982835 -6.981578 -6.981307 -0.967533 -0.885968 -0.779397 -0.778323 -0.764894 -0.700308 -0.693133 -0.684976 -0.637945 -0.632220 -0.586393 -0.580433 -0.546204 -0.523713 -0.496454 -0.463827 -0.453407 -0.441467 -0.431382 -0.419127 -0.418494 -0.413061 -0.408831 -0.381916 -0.378695 -0.372903 -0.363863 -0.355385 -0.348210 -0.344255 -0.337249 -0.329655 -0.320725 -0.291960 -0.280901 -0.263442 -0.260510 -0.257491 -0.256123 -0.251086 -0.196843 -0.178293 -0.041004 -0.035805 -0.028931 -0.012814 0.042448 0.065731 0.066467 0.085773 0.090308 0.093457 0.104285 0.109365 0.110650 0.116655 0.119191 0.137868 0.148332 0.156420 0.159002 0.165277 0.167396 0.175505 0.179903 0.191959 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137.017153 29.116549 22.047208 15.956648 15.957654 15.957650 15.957559 15.958141 15.958114 15.958355 15.955660 15.954657 15.954612 15.953243 21.398417 21.398410 20.479983 20.479944 20.497400 20.497750 20.497403 20.497775 2.537015 1.787436 2.174039 1.930320 2.186806 1.992061 1.822607 1.774286 1.992540 1.671189 1.662588 1.627856 1.481546 1.546764 1.202458 1.330382 1.274214 1.368563 1.120994 1.399043 1.323119 1.182103 1.299954 1.229033 1.345922 1.462848 1.852901 1.652618 1.238405 1.252329 1.193354 1.497252 1.548449 1.549438 2.084604 2.072736 2.316192 2.293532 2.272084 1.652525 1.708267 1.591390 2.209756 1.852460 2.039075 2.044284 1.900929 1.112394 1.157785 1.447721 1.164367 1.316674 1.318355 1.587835 1.439021 1.581560 1.549785 1.211515 1.285319 1.319834 1.364894 1.348865 1.180592 1.554929 1.271994 1.709606 1.371355 1.659413 1.163140 1.338206 1.206983 1.337106 1.144600 1.766672 1.481695 1.474805 1.522355 1.851393 1.751660 1.412056 1.951420 1.579841 1.712273 1.484628 1.649247 2.098202 1.854050 1.940218 1.972041 1.628729 2.202872 2.317147 1.884666 2.276889 2.011970 2.346218 1.920914 1.819667 1.840516 1.677183 2.451452 2.337894 2.055078 2.465667 3.065131 2.927599 2.809709 2.057476 2.254170 2.889015 2.322585 3.124634 3.220335 3.058654 2.877535 2.917959 2.537521 2.721887 2.619499 2.989290 2.891163 2.968704 2.932811 3.023908 2.850522 3.049393 3.131927 2.919659 3.064686 2.885233 2.847651 2.506193 2.825615 2.702090 2.909682 2.615981 2.687764 2.819594 2.876487 2.779550 2.683537 2.766909 2.766570 2.778292 2.860230 2.813413 2.862857 2.949490 4.159923 5.388638 16.529926 16.522796 16.521543 16.527658 16.559765 16.562781 34.759985 34.768543 57.409726 57.408805 57.407361 57.390663 57.406162 57.384299 57.401448 57.385360 57.393758 57.400412 57.382868 80.070214 105.841476 561.707789 561.728176 1.471938400375D+03 PT1277.200S Mon Jan 8 06:19:42 2018 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 Cl O N C C C C C C C C C C C H H 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0.15642 0.15900 0.16528 0.16740 0.17550 0.17990 0.19196 0.19415 0.21010 0.22095 0.22838 0.23142 0.23373 0.24617 0.25986 0.26389 0.27062 0.29025 0.29506 0.29885 0.30780 0.31182 0.32465 0.32820 0.34933 0.36159 0.36743 0.37386 0.38125 0.38481 0.39586 0.39823 0.41444 0.41667 0.42052 0.43584 0.43955 0.44554 0.45413 0.47840 0.50787 0.51493 0.52673 0.55443 0.59136 0.61165 0.62045 0.63303 0.64477 0.65203 0.67771 0.68060 0.70662 0.71071 0.72176 0.72425 0.75804 0.78764 0.79116 0.81844 0.85755 0.86241 0.86923 0.89926 0.91186 0.93068 0.95279 0.95840 0.96249 0.99936 1.00991 1.02934 1.04347 1.05188 1.05921 1.07336 1.08852 1.09778 1.11135 1.13935 1.15446 1.16334 1.18785 1.23769 1.24400 1.31136 1.37544 1.45467 1.48520 1.54356 1.78944 5.90029 5.90155 5.90334 5.90603 5.92016 5.92179 8.65402 8.67048 22.28445 22.47443 22.48529 22.51243 22.54829 22.57135 22.58467 22.61200 22.64516 22.72222 22.78407 31.54226 41.55919 217.52735 217.54605 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 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 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-0.12425 -0.50575 0.70714 -0.27978 0.28298 0.32477 0.13404 -0.33227 -0.60520 0.00628 -0.23566 -0.06752 0.02888 0.30164 0.28949 -0.02574 -0.05210 -0.00977 -0.16785 -1.56782 0.39359 0.41997 0.16613 0.29039 0.29970 0.06010 -0.16939 -0.03692 -0.17018 0.64500 -0.06958 0.00818 0.85322 -0.44935 -0.54235 0.87209 -1.75757 0.01681 -0.99766 -0.43528 -0.50417 0.45483 -0.84746 -0.88547 -0.54382 -0.69364 -0.20705 0.03005 -0.04594 -0.35693 -0.00035 0.00046 0.00198 -0.00580 0.00466 0.00794 -0.02130 -0.00553 -0.04370 -0.00734 -0.00198 -0.11512 0.03712 0.01323 -0.01346 -0.00711 0.03314 -0.03494 -0.05164 -0.00398 -0.01067 -0.00431 -0.00097 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97396 1.01236 1.08117 0.92881 1.78995 1.79659 1.80086 0.22876 0.22826 0.22793 0.75562 0.83992 0.89400 0.72644 0.86229 0.94835 0.74383 1.22404 0.97396 1.01235 1.08135 0.92861 1.80232 1.78507 1.80001 0.22782 0.22913 0.22799 0.91281 0.69359 0.88338 0.96555 0.63961 0.93028 1.13233 0.85936 0.94493 0.90328 0.96172 1.16944 1.29766 0.14648 0.38866 0.47229 1.15909 0.83120 0.80439 0.73323 0.93633 0.95708 1.19747 0.04728 0.12179 0.39363 1.17432 0.81425 0.73459 0.63238 0.83968 0.89571 0.90365 0.12658 0.13027 0.13395 1.17432 0.81424 0.73466 0.63355 0.96717 0.77560 0.89647 0.21724 0.04232 0.13077 1.17442 0.81411 0.76745 0.29939 0.83934 0.92046 0.80505 -0.11481 -0.16258 0.16611 1.17422 0.81407 0.73837 0.56033 0.89171 0.92431 0.84837 0.09010 0.19298 0.27362 1.17450 0.81406 0.73740 0.77038 0.79237 0.86774 0.91525 0.16761 0.19018 0.15584 1.17450 0.81407 0.73702 0.77158 0.97381 0.69774 0.90497 0.29337 0.06995 0.14847 1.17428 0.81415 0.74300 0.53261 0.92809 0.88730 0.83152 0.11208 0.10211 0.26700 1.17449 0.81391 0.77654 0.33023 0.84905 0.86923 0.80363 -0.09367 -0.03836 0.17944 1.17442 0.81407 0.75334 0.54684 0.91466 0.92313 0.76398 -0.03231 0.13880 0.23079 1.17428 0.81418 0.74228 0.52962 0.93303 0.88463 0.83256 0.13811 0.07504 0.27278 1.17435 0.81432 0.74828 0.68624 0.71285 0.95631 0.96531 0.07580 0.21042 0.19168 0.51385 0.23936 0.51264 0.23824 0.51391 0.23966 0.51238 0.23516 0.51310 0.23132 0.51093 0.19513 0.51086 0.22135 0.51085 0.19154 0.51094 0.22287 0.51802 0.24974 0.51648 0.26314 0.51539 0.24102 0.51173 0.26733 0.51179 0.26723 0.51316 0.24253 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.063130 -0.061684 -0.276154 -0.181486 -0.385366 -0.386337 0.491071 -0.508068 -0.585329 -0.585467 -0.392123 0.335524 -0.227718 -0.396521 -0.535558 0.246784 0.249127 0.246430 0.252454 0.255577 0.293942 0.267799 0.297608 0.266186 0.232238 0.220380 0.243595 0.220934 0.220978 0.244311 0.00000 -9.64437858e-01 -5.17250827e-01 1.18517785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4514 -1.3147 0.3012 2.7979 -97.5170 -118.4044 -104.5000 6.7101 0.1912 -0.5964 9.2901 -11.5973 2.3072 6.7101 0.1912 -0.5964 -283.7013 -91.8369 0.6315 -91.1907 13.1976 1.4260 -34.3272 -7.3040 7.8106 0.0178 -4442.4733 -3176.4554 -261.9225 265.3867 68.8143 63.9557 -46.5666 22.5508 1.1757 -1404.5203 -818.3961 -527.5463 -19.8024 8.1315 33.4005 0 -1477.3375513 7.306E-9 1.271E-4 6.9069919,-8.6223038,1.7153119,4.9888202,0.1421356,-0.4434311 C01 [X(C11H15Cl2N1O1)] -0.9644379 -0.5172508 0.1185178 @ 0.000076637 -0.000059119 0.000014619 -0.000003991 0.000096740 -0.000025122 0.000095901 -0.000325973 0.000066528 0.000300873 0.000084512 -0.000088783 -0.000074991 -0.000112812 -0.000297794 -0.000120274 0.000093447 0.000364653 -0.000241158 -0.000229316 0.000100446 0.000033814 -0.000025211 -0.000022141 -0.000153442 0.000186839 0.000186405 -0.000012465 -0.000245370 -0.000177502 0.000265897 0.000285851 -0.000060558 -0.000251245 0.000265226 -0.000072821 -0.000111639 -0.000273879 0.000071383 -0.000022309 0.000238182 -0.000078028 0.000204167 -0.000102419 0.000053804 0.000058564 0.000057567 0.000091866 0.000022727 0.000027786 0.000128672 0.000059684 0.000005510 -0.000104567 0.000009411 -0.000017791 -0.000129258 0.000002451 0.000039834 -0.000004426 -0.000001686 -0.000035197 -0.000038956 0.000015760 0.000019496 -0.000063624 -0.000022575 0.000047531 0.000054219 0.000014737 0.000009607 0.000073661 0.000021001 -0.000062078 -0.000000226 -0.000008341 0.000015163 -0.000003398 -0.000036963 -0.000126303 0.000030612 -0.000000320 0.000045557 -0.000011365 -0.000001513 0.000045196 -0.000034941 -0.000118711 0.000051424 -0.000023358 233.0297999999999 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227143 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0297999999999 0 1 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13163.inp" -scrdir="/scratch/" chk=000227143-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 000227143 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000438 0.000142 0.040273 0.011027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.719857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.6235175874 196 444 196 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 0 233.0297999999999 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.369833 0.000000 8.592412 6.256810 0.000000 4.152776 4.152160 4.834068 0.000000 2.809261 5.002327 6.176322 1.471795 0.000000 5.009449 2.808589 5.060935 1.472114 2.513073 0.000000 4.964510 4.968617 3.695173 1.415636 2.518036 2.518351 0.000000 6.327129 4.804952 2.368007 2.467728 3.821798 2.912598 1.421611 0.000000 1.892684 6.001697 6.829153 2.482139 1.541487 3.377803 3.289511 4.565163 0.000000 6.006670 1.891903 5.286082 2.481885 3.376223 1.541340 3.288553 3.421074 4.596580 0.000000 4.800771 6.340671 4.219674 2.479573 2.922441 3.833878 1.432112 2.446844 3.430020 4.574535 0.000000 7.310516 6.050073 1.406097 3.760618 4.981755 4.325598 2.464149 1.413334 5.614694 4.735272 2.817870 0.000000 6.046196 7.308567 3.745629 3.758474 4.328080 4.977313 2.459408 2.806613 4.740988 5.607124 1.405967 2.420120 0.000000 7.216193 7.219271 2.496365 4.291960 5.213667 5.211015 2.876326 2.466618 5.714824 5.708956 2.466984 1.415959 1.413008 0.000000 9.727241 7.670624 1.464511 6.165134 7.431316 6.503949 4.914734 3.712658 8.021539 6.708074 5.131820 2.453657 4.294694 2.884209 0.000000 2.972340 4.584822 6.904152 2.111078 1.104292 2.572164 3.384555 4.546818 2.168882 3.148129 3.954043 5.805930 5.349593 6.167018 8.223156 0.000000 2.944279 5.720407 6.334667 2.133696 1.104090 3.370919 2.710316 4.083391 2.180307 3.951752 2.653394 5.050381 3.986274 5.038758 7.475101 1.771055 0.000000 4.597599 2.965284 6.098014 2.111856 2.573651 1.104285 3.385271 3.944031 3.150703 2.169208 4.559754 5.347860 5.803813 6.165719 7.538851 2.319836 3.594670 0.000000 5.727926 2.952131 4.506502 2.132348 3.370491 1.104204 2.708350 2.643679 3.953776 2.180626 4.092717 3.979033 5.041678 5.032140 5.955336 3.593400 4.229695 1.771918 0.000000 6.818231 3.983505 2.501387 2.751177 4.217280 2.600194 2.210396 1.092752 5.008038 2.931091 3.460079 2.140378 3.897700 3.428167 3.963767 4.739955 4.662585 3.641870 2.082869 0.000000 2.436170 6.653849 6.450228 2.789603 2.208550 3.885941 3.117607 4.356087 1.099091 5.173835 2.932712 5.190112 4.077349 5.102024 7.520151 3.102778 2.561411 3.877388 4.258893 4.967443 0.000000 2.434155 5.707936 7.070861 2.802811 2.207441 3.239787 3.766353 4.847103 1.100081 4.593837 4.193044 5.987121 5.470447 6.277718 8.327325 2.516036 3.108411 2.743838 3.669040 5.090249 1.807838 0.000000 6.662019 2.435747 4.503090 2.794281 3.891006 2.208443 3.121045 2.926667 5.178712 1.099021 4.369938 4.070805 5.185665 5.097446 5.870999 3.881624 4.265865 3.102809 2.556625 2.419825 5.583668 5.309583 0.000000 5.709352 2.433437 6.135838 2.796641 3.232493 2.206833 3.757084 4.175770 4.589537 1.100160 4.846360 5.458297 5.971190 6.263511 7.515605 2.738513 3.658050 2.520263 3.108920 3.875210 5.301006 4.700299 1.808016 0.000000 3.963814 6.809077 5.312574 2.742509 2.589895 4.209234 2.205709 3.450228 2.923551 4.997917 1.092927 3.910244 2.155892 3.440961 6.196262 3.631717 2.075252 4.732198 4.654498 4.391001 2.418612 3.872949 4.965772 5.069613 0.000000 6.272458 8.335917 4.652716 4.635477 4.953653 5.946217 3.445512 3.902614 5.224587 6.586160 2.158976 3.415859 1.096041 2.169070 4.962058 5.991703 4.447800 6.705480 6.070643 4.993713 4.461047 6.050732 6.188762 6.854496 2.458546 0.000000 8.167855 8.184394 2.798150 5.384427 6.276405 6.279824 3.968792 3.464522 6.725306 6.727486 3.451736 2.198986 2.180416 1.092554 2.592962 7.240695 6.042593 7.243808 6.046074 4.332148 6.041006 7.299848 6.046255 7.290041 4.330578 2.499717 0.000000 9.929294 8.069042 2.133476 6.444352 7.620697 6.912504 5.145952 4.081171 8.324504 6.975813 5.183569 2.775318 4.220003 2.867401 1.107526 8.410382 7.510273 7.983532 6.514919 4.462140 7.828516 8.753324 6.062057 7.668028 6.200677 4.756249 2.385442 0.000000 9.721156 8.344529 2.133667 6.455496 7.648341 6.906501 5.155973 4.089986 8.040885 7.325020 5.192741 2.779036 4.227881 2.871580 1.107436 8.528023 7.697558 7.882947 6.317410 4.474319 7.412227 8.340811 6.585600 8.139195 6.208292 4.762411 2.384493 1.808890 0.000000 10.598585 7.845004 2.047615 6.879408 8.221397 7.019321 5.729175 4.415129 8.839004 7.121259 6.107718 3.330069 5.358953 3.956842 1.099757 8.944162 8.341387 8.043891 6.376054 4.420783 8.394150 9.056394 6.257351 7.991084 7.188610 6.057612 3.686578 1.805218 1.804998 0.000000 C11H15Cl2NO 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 0 233.0297999999999 AuxInfo=1/0/N:15,13,11,14,9,10,5,6,8,7,12,1,2,4,3/E:(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s5;s2s6;s7;s3s8;s11;s12s13;s3;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4158285 0.2686920 0.1685195 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= 8256 NPrTT= 40261 LenC2= 7236 LenP2D= 23198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1477.13366007890 -1477.19444882666 -0.060788747757 -1477.31993346646 -0.125484639800 -1477.32470377085 -0.004770304389 -1477.33648511536 -0.011781344516 -1477.33732840398 -0.000843288613 -1477.33735588048 -0.000027476503 -1477.33736005778 -0.000004177305 -1477.33752784827 -0.000167790491 -1477.33752796539 -0.000000117120 -1477.33752795618 0.000000009214 -1477.33752830397 -0.000000347790 -1477.33752831150 -0.000000007534 -1477.33752831212 -0.000000000620 -1477.33752831213 -0.000000000004 -1477.33752831216 -0.000000000034 -1477.33752831 16 1.471938569257e+03 -5.788527575758e+03 1.686627960602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 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= 9.16D-15 1.08D-09 XBig12= 3.59D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.16D-15 1.08D-09 XBig12= 8.59D+01 1.84D+00. 90 vectors produced by pass 2 Test12= 9.16D-15 1.08D-09 XBig12= 3.34D-01 5.90D-02. 90 vectors produced by pass 3 Test12= 9.16D-15 1.08D-09 XBig12= 1.30D-04 1.24D-03. 56 vectors produced by pass 4 Test12= 9.16D-15 1.08D-09 XBig12= 1.79D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 9.16D-15 1.08D-09 XBig12= 1.08D-12 8.87D-08. 2 vectors produced by pass 6 Test12= 9.16D-15 1.08D-09 XBig12= 5.48D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.708 1.941 170.002 6.613 -15.393 88.177 343.788 -3.133 298.972 20.659 -46.480 143.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1626.700S Mon Jan 8 06:26:33 2018 -100.69224 -100.69073 -18.79234 -14.03875 -9.96611 -9.96271 -9.96134 -9.95778 -9.95662 -9.95555 -9.95155 -9.91088 -9.90126 -9.90036 -9.90008 -9.17084 -9.16934 -6.99649 -6.99501 -6.98309 -6.98283 -6.98158 -6.98131 -0.96753 -0.88597 -0.77939 -0.77832 -0.76489 -0.70031 -0.69313 -0.68497 -0.63794 -0.63222 -0.58639 -0.58043 -0.54620 -0.52371 -0.49645 -0.46383 -0.45340 -0.44146 -0.43138 -0.41912 -0.41849 -0.41306 -0.40883 -0.38191 -0.37870 -0.37290 -0.36386 -0.35538 -0.34821 -0.34425 -0.33724 -0.32965 -0.32072 -0.29196 -0.28090 -0.26344 -0.26051 -0.25749 -0.25612 -0.25109 -0.19684 -0.17829 -0.04101 -0.03581 -0.02893 -0.01281 0.04245 0.06573 0.06648 0.08577 0.09031 0.09345 0.10428 0.10936 0.11067 0.11665 0.11919 0.13787 0.14834 0.15642 0.15901 0.16528 0.16740 0.17551 0.17990 0.19196 0.19416 0.21010 0.22097 0.22840 0.23143 0.23373 0.24617 0.25989 0.26386 0.27062 0.29025 0.29512 0.29892 0.30782 0.31184 0.32465 0.32820 0.34933 0.36159 0.36743 0.37384 0.38122 0.38484 0.39584 0.39827 0.41443 0.41688 0.42051 0.43583 0.43955 0.44554 0.45414 0.47839 0.50785 0.51492 0.52673 0.55444 0.59135 0.61164 0.62045 0.63303 0.64474 0.65199 0.67772 0.68060 0.70662 0.71070 0.72175 0.72426 0.75804 0.78764 0.79117 0.81843 0.85755 0.86240 0.86922 0.89927 0.91186 0.93069 0.95279 0.95843 0.96250 0.99939 1.00996 1.02934 1.04347 1.05190 1.05919 1.07338 1.08851 1.09780 1.11137 1.13936 1.15449 1.16333 1.18786 1.23771 1.24402 1.31138 1.37544 1.45469 1.48521 1.54357 1.78942 5.90028 5.90157 5.90333 5.90604 5.92019 5.92179 8.65402 8.67048 22.28446 22.47443 22.48529 22.51244 22.54830 22.57135 22.58467 22.61200 22.64516 22.72223 22.78408 31.54225 41.55920 217.52735 217.54605 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.063147 -0.061701 -0.276132 -0.181511 -0.385258 -0.386354 0.491069 -0.508255 -0.585336 -0.585446 -0.391985 0.335411 -0.227753 -0.396449 -0.535531 0.246764 0.249125 0.246402 0.252493 0.255645 0.293927 0.267782 0.297629 0.266187 0.232177 0.220384 0.243638 0.220930 0.220987 0.244307 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 Cl Cl O N C C C C C C C C C C C -0.063147 -0.061701 -0.276132 -0.181511 0.110630 0.112541 0.491069 -0.252610 -0.023626 -0.021630 -0.159807 0.335411 -0.007369 -0.152811 0.150694 0.00000 -8.70728197e-01 -6.63281526e-01 1.15156888e-01 2.09707560e+02 1.94081468e+00 1.70002158e+02 6.61290429e+00 -1.53928617e+01 8.81770432e+01 -8.3985 -4.7973 0.0020 0.0023 0.0027 4.3020 27.5441 38.2527 42.7244 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 27.4959 38.2392 42.6587 49.8465 88.4782 110.0826 126.4722 176.8088 193.6633 203.6446 207.9158 219.8497 239.5662 261.1180 295.0517 343.9272 387.2291 438.8676 461.8385 528.3049 550.1447 561.3079 611.3089 664.0123 683.2667 694.9881 704.3306 756.6441 783.2396 789.2049 831.6410 840.9591 851.7597 952.4984 958.4594 978.2624 999.3062 1014.9203 1033.5091 1035.5043 1050.2617 1100.0509 1111.9630 1121.1460 1146.7615 1165.5735 1189.5061 1217.2702 1226.6248 1252.1046 1256.9921 1280.5522 1291.3115 1311.4198 1350.9773 1355.5805 1379.8984 1392.3984 1434.3984 1454.3505 1458.3371 1460.3887 1465.5355 1475.2961 1485.3938 1491.6987 1506.0741 1578.1287 1625.7614 2959.5930 3013.4755 3019.2856 3047.1346 3063.2488 3064.3391 3070.7330 3076.0347 3125.4545 3132.7696 3148.9907 3150.3625 3165.8261 3173.0984 3178.7520 8.8738 7.3595 7.4279 5.3627 3.1622 2.5933 2.4777 3.6312 2.2254 4.4236 4.4936 3.3545 4.2310 2.0085 3.1563 4.0836 3.2430 4.2908 3.4943 4.7912 3.7908 4.4459 4.6431 7.0818 2.0760 3.8156 5.1411 1.5334 1.1241 1.1386 1.4640 4.8365 1.6989 1.3667 2.9792 5.0487 1.4248 2.7459 4.0885 3.8241 1.6829 1.7155 1.2593 1.3800 1.4820 1.4629 1.1778 1.8718 2.5424 1.1629 1.1715 1.4056 1.1958 1.3932 1.2654 1.4234 1.7350 6.6947 1.2664 1.6206 1.0949 1.3762 1.0503 1.1019 1.1213 2.5045 1.1465 5.9286 6.6593 1.0330 1.0600 1.0605 1.1039 1.0580 1.0594 1.1010 1.1035 1.0993 1.0873 1.1121 1.1117 1.0916 1.0906 1.0961 0.0040 0.0063 0.0080 0.0079 0.0146 0.0185 0.0234 0.0669 0.0492 0.1081 0.1145 0.0955 0.1431 0.0807 0.1619 0.2846 0.2865 0.4869 0.4391 0.7879 0.6760 0.8253 1.0223 1.8397 0.5710 1.0858 1.5026 0.5172 0.4063 0.4178 0.5966 2.0152 0.7262 0.7306 1.6125 2.8467 0.8383 1.6665 2.5730 2.4159 1.0937 1.2231 0.9174 1.0220 1.1483 1.1710 0.9819 1.6342 2.2538 1.0742 1.0906 1.3580 1.1748 1.4117 1.3607 1.5410 1.9465 7.6473 1.5352 2.0196 1.3720 1.7294 1.3291 1.4130 1.4577 3.2835 1.5322 8.6994 10.3703 5.3309 5.6712 5.6962 6.0392 5.8491 5.8610 6.1166 6.1517 6.3270 6.2873 6.4973 6.5009 6.4462 6.4694 6.5253 0.6485 0.5008 0.4566 0.1709 9.1733 2.1408 2.1869 2.2015 0.7408 1.6334 2.0634 0.8904 16.0158 0.6968 1.5759 12.8736 2.4207 4.8889 1.2429 3.0192 7.5495 28.1827 0.5874 56.0854 56.2586 57.4845 16.1758 52.6665 4.6910 14.6905 0.4754 6.3561 43.2497 0.2620 0.4111 5.4923 6.0376 74.4379 0.6042 0.8224 21.3641 6.3814 0.2420 43.9731 96.8116 109.9410 4.9708 14.8982 108.8748 13.3170 19.4078 11.1044 11.4035 5.6918 3.2013 35.8557 20.8129 27.5384 5.4618 2.8281 9.2411 17.8046 12.9535 31.4359 25.3462 170.6821 40.9868 88.7599 371.8915 72.1669 25.0412 14.3607 48.9774 12.4524 15.0098 13.4081 9.7263 25.4355 11.5371 8.9799 13.7252 21.6533 11.0897 4.0263 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 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