Gaussian 09 GINC-KIMIK2070 CBGUSER 000235884 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.61559999999986 0 1 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18119.inp" -scrdir="/scratch/" chk=000235884.chk nprocshared=4 mem=3GB #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 000235884 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 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 34.9688527 15.9949146 14.0030740 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 7 27 8 9 21 10 17 6 7 9 8 11 10 19 12 20 15 13 22 14 23 14 24 25 16 26 18 28 18 29 1.7147 1.4497 0.9793 1.4088 1.404 1.0011 1.3615 1.3554 1.443 1.4888 1.3897 1.4353 1.4083 1.5218 1.1193 1.4091 1.0777 1.4085 1.384 1.0883 1.3835 1.0846 1.4202 1.0888 1.0896 1.395 1.0919 1.398 1.0905 1.4065 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 9 10 6 6 7 5 5 8 2 2 2 5 5 10 3 3 6 3 3 5 4 4 7 6 6 13 8 8 14 11 11 14 12 12 13 10 10 16 15 15 18 4 4 18 1 1 16 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 9 21 21 17 7 9 9 8 11 11 5 10 19 10 19 19 6 12 12 5 20 20 7 15 15 13 22 22 14 23 23 14 24 24 13 25 25 16 26 26 18 28 28 18 29 29 16 17 17 109.8691 108.4414 125.6997 125.8454 118.2532 125.5812 107.6576 126.7605 106.8822 134.0982 119.0186 110.6284 104.6059 106.7146 112.1107 111.8621 110.543 107.5886 130.2789 122.1324 109.4269 121.975 128.5977 115.5381 122.8427 121.6192 118.6745 119.9627 121.3604 117.0767 121.0721 121.851 121.5182 120.0086 118.4727 121.5776 119.8969 118.5252 118.8599 119.4637 121.6601 118.1948 121.0616 120.7434 121.5283 116.8027 121.6687 120.1169 119.5706 120.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 27 27 27 9 9 21 21 8 8 21 21 17 17 10 10 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 19 19 3 3 6 6 4 4 7 7 6 6 22 22 8 8 23 23 11 11 24 24 10 10 26 26 15 15 28 28 4 4 29 29 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 8 9 9 9 9 10 10 17 17 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 5 10 19 6 12 6 12 5 20 5 20 7 15 18 29 8 11 8 11 2 10 19 2 10 19 3 20 3 20 3 12 3 12 13 22 13 22 4 15 4 15 4 15 14 23 14 23 16 26 16 26 14 24 14 24 13 25 13 25 12 25 12 25 18 28 18 28 1 17 1 17 1 16 1 16 40.3783 161.2896 -81.5245 0.2771 -179.8437 179.0036 -1.1172 -0.547 179.6629 -179.2711 0.9388 178.9767 -1.0443 0.4462 -179.7374 179.2884 -1.0992 -0.4108 179.2016 -123.1138 120.5414 -4.2873 56.5284 -59.8163 175.3549 0.5917 -179.6361 -179.1029 0.6693 0.0806 -179.8105 -179.601 0.5078 179.9557 -0.5975 -0.4686 178.9783 152.4477 -27.5316 -87.6289 92.3918 37.9255 -142.0538 179.9274 0.0932 -0.2086 179.9572 0.7692 -177.784 -179.253 2.1938 0.1601 179.9072 -179.2788 0.4684 -0.1161 -179.9396 179.7167 -0.1067 0.1435 179.9693 -179.6074 0.2184 0.1126 -179.7242 178.6327 -1.2041 179.6205 -0.6751 -0.5422 179.1623 -179.8849 0.4091 0.3077 -179.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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= 9045 NPrTT= 46163 LenC2= 7954 LenP2D= 26259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00326 0.00956 0.01434 0.01538 0.01742 0.01756 0.01780 0.01882 0.01943 0.01978 0.02015 0.02042 0.02062 0.02078 0.02082 0.02104 0.02137 0.02149 0.02188 0.02212 0.02274 0.02768 0.03499 0.06589 0.06739 0.08564 0.14925 0.15556 0.15919 0.15963 0.15991 0.15999 0.16003 0.16015 0.16037 0.16603 0.17952 0.19268 0.20839 0.21989 0.22374 0.22442 0.23109 0.23213 0.24546 0.24920 0.25003 0.25104 0.26089 0.27076 0.31703 0.33095 0.33970 0.34195 0.34744 0.34828 0.34877 0.34961 0.35088 0.35534 0.35721 0.36328 0.37418 0.40012 0.41403 0.41500 0.41534 0.42349 0.43741 0.43905 0.44498 0.44913 0.45859 0.45894 0.47141 0.47655 0.48242 0.51456 0.51673 0.53698 RFO step: Lambda=-3.65422699D-08. 1 2 0.00109560 0.00000054 0.00000027 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.44195 2.78690 1.87237 2.64831 2.64779 1.92261 2.58365 2.57418 2.74498 2.86427 2.63945 2.72119 2.68483 2.88636 2.09835 2.66947 2.05573 2.67367 2.66028 2.06862 2.66362 2.07083 2.69729 2.07038 2.07077 2.66767 2.06425 2.66245 2.06718 2.66433 2.06856 1.87915 1.90887 2.18835 2.18581 2.06934 2.21901 1.86817 2.19594 1.87013 2.33326 2.07975 1.93829 1.86309 1.93110 1.96652 1.90068 1.86283 1.87000 2.27725 2.13593 1.90755 2.12001 2.25551 2.01192 2.14117 2.13004 2.07094 2.09893 2.11282 2.04688 2.12546 2.11084 2.11646 2.08862 2.07806 2.11626 2.08370 2.08320 2.07485 2.08492 2.12321 2.05787 2.11696 2.10834 2.12208 2.04571 2.11536 2.09583 2.08649 2.10082 0.89564 3.04545 -1.21729 -0.00375 3.13836 -3.12742 0.01469 -0.00273 3.12384 3.12098 -0.03563 3.10665 -0.02353 0.01286 -3.13771 3.12003 -0.03215 -0.01015 3.12085 -2.73816 1.45586 -0.60744 0.38998 -1.69918 2.52071 0.00800 -3.11706 -3.12238 0.03575 0.00852 -3.13354 -3.12430 0.01682 3.13402 -0.04093 -0.01916 3.08907 2.70894 -0.44399 -1.44210 1.68815 0.64328 -2.50965 3.13773 -0.00057 -0.00328 -3.14158 0.01615 -3.10413 -3.11326 0.04963 0.00894 3.14016 -3.09901 0.03221 -0.00749 -3.14070 3.13083 -0.00237 0.00476 3.13796 -3.12653 0.00668 0.00198 -3.13645 3.12178 -0.01665 3.14024 -0.01198 -0.00450 3.12647 3.13581 0.00479 0.00355 -3.12747 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 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0.00007 -0.00002 0.00096 0.00098 0.00105 0.00096 0.00098 0.00105 0.00000 -0.00007 0.00000 -0.00007 -0.00011 0.00000 -0.00004 0.00007 0.00003 0.00016 -0.00007 0.00007 -0.00047 -0.00029 -0.00048 -0.00030 -0.00059 -0.00042 0.00013 0.00004 -0.00001 -0.00010 0.00016 0.00009 -0.00003 -0.00009 0.00001 0.00007 -0.00013 -0.00007 -0.00005 -0.00003 0.00004 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00010 -0.00015 -0.00003 -0.00008 -0.00014 -0.00006 -0.00009 -0.00001 0.00025 0.00017 -0.00014 -0.00022 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00009 -0.00003 0.00000 0.00000 0.00011 -0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00010 -0.00003 0.00012 0.00001 -0.00005 0.00003 -0.00001 -0.00012 -0.00003 -0.00005 0.00005 0.00016 0.00000 0.00003 -0.00002 0.00003 0.00005 -0.00007 -0.00006 0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00006 0.00010 0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00006 -0.00003 0.00000 0.00004 0.00016 0.00002 0.00012 0.00020 0.00012 -0.00005 -0.00012 0.00002 0.00029 0.00027 0.00053 -0.00001 0.00022 -0.00035 0.00001 -0.00003 -0.00023 0.00035 0.00015 0.00026 0.00045 0.00025 -0.00019 0.00000 -0.00020 -0.00023 -0.00052 0.00014 -0.00015 -0.00034 -0.00027 -0.00017 -0.00010 0.00023 0.00007 0.00001 -0.00015 0.00089 0.00066 0.00077 0.00054 0.00091 0.00068 0.00021 0.00014 0.00012 0.00005 -0.00004 -0.00015 0.00021 0.00010 0.00006 -0.00001 0.00022 0.00016 -0.00006 -0.00011 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00008 -0.00002 0.00002 0.00009 0.00013 -0.00007 -0.00010 -0.00011 -0.00015 0.00026 0.00030 -0.00011 -0.00008 0.00024 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00007 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00023 0.00000 0.00023 0.00001 -0.00005 0.00003 0.00003 -0.00010 0.00006 -0.00015 -0.00002 0.00019 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00005 -0.00005 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 0.00010 -0.00005 0.00005 0.00001 -0.00010 0.00000 0.00011 -0.00009 -0.00004 0.00013 0.00029 0.00006 0.00026 0.00032 0.00012 -0.00015 -0.00035 -0.00005 0.00028 0.00041 0.00074 0.00011 0.00017 -0.00046 0.00028 0.00004 -0.00025 0.00042 0.00013 0.00122 0.00143 0.00130 0.00077 0.00098 0.00084 -0.00023 -0.00059 0.00015 -0.00021 -0.00045 -0.00027 -0.00021 -0.00003 0.00026 0.00023 -0.00006 -0.00009 0.00042 0.00036 0.00030 0.00024 0.00031 0.00025 0.00034 0.00018 0.00011 -0.00004 0.00012 -0.00006 0.00018 0.00001 0.00007 0.00006 0.00010 0.00009 -0.00010 -0.00014 0.00005 0.00001 0.00001 0.00006 0.00002 0.00006 -0.00012 -0.00012 0.00006 0.00005 -0.00021 -0.00016 -0.00021 -0.00016 0.00052 0.00047 -0.00025 -0.00030 3.44219 2.78692 1.87235 2.64833 2.64781 1.92259 2.58361 2.57425 2.74502 2.86426 2.63940 2.72118 2.68481 2.88642 2.09831 2.66947 2.05572 2.67370 2.66028 2.06861 2.66362 2.07081 2.69725 2.07038 2.07077 2.66765 2.06425 2.66244 2.06716 2.66426 2.06855 1.87919 1.90888 2.18836 2.18580 2.06935 2.21878 1.86817 2.19617 1.87014 2.33322 2.07978 1.93831 1.86300 1.93116 1.96638 1.90066 1.86302 1.86998 2.27731 2.13590 1.90755 2.12006 2.25546 2.01186 2.14121 2.13005 2.07094 2.09894 2.11282 2.04687 2.12550 2.11081 2.11644 2.08863 2.07807 2.11628 2.08369 2.08318 2.07483 2.08485 2.12330 2.05782 2.11701 2.10835 2.12199 2.04570 2.11547 2.09573 2.08645 2.10095 0.89593 3.04552 -1.21703 -0.00343 3.13848 -3.12757 0.01434 -0.00278 3.12412 3.12139 -0.03489 3.10676 -0.02336 0.01240 -3.13743 3.12007 -0.03240 -0.00973 3.12098 -2.73694 1.45729 -0.60614 0.39075 -1.69820 2.52155 0.00776 -3.11765 -3.12223 0.03554 0.00807 -3.13381 -3.12452 0.01679 3.13428 -0.04070 -0.01922 3.08898 2.70936 -0.44362 -1.44181 1.68839 0.64359 -2.50940 3.13806 -0.00039 -0.00317 3.14156 0.01627 -3.10419 -3.11308 0.04964 0.00901 3.14023 -3.09892 0.03230 -0.00759 -3.14084 3.13089 -0.00236 0.00477 3.13802 -3.12651 0.00674 0.00187 -3.13658 3.12184 -0.01660 3.14002 -0.01215 -0.00470 3.12631 3.13633 0.00525 0.00330 -3.12777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.004013 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.687793e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 7 27 8 9 21 10 17 6 7 9 8 11 10 19 12 20 15 13 22 14 23 14 24 25 16 26 18 28 18 29 1.8214 1.4748 0.9908 1.4014 1.4012 1.0174 1.3672 1.3622 1.4526 1.5157 1.3967 1.44 1.4207 1.5274 1.1104 1.4126 1.0878 1.4148 1.4078 1.0947 1.4095 1.0958 1.4273 1.0956 1.0958 1.4117 1.0924 1.4089 1.0939 1.4099 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 8 9 10 6 6 7 5 5 8 2 2 2 5 5 10 3 3 6 3 3 5 4 4 7 6 6 13 8 8 14 11 11 14 12 12 13 10 10 16 15 15 18 4 4 18 1 1 16 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 9 21 21 17 7 9 9 8 11 11 5 10 19 10 19 19 6 12 12 5 20 20 7 15 15 13 22 22 14 23 23 14 24 24 13 25 25 16 26 26 18 28 28 18 29 29 16 17 17 107.6675 109.3704 125.3831 125.2378 118.5644 127.1401 107.0383 125.8181 107.1504 133.6862 119.1608 111.0557 106.7474 110.6438 112.6734 108.9008 106.7322 107.1433 130.4771 122.3796 109.2943 121.4679 129.2311 115.2744 122.6801 122.0422 118.6562 120.2597 121.0559 117.2773 121.78 120.9423 121.264 119.669 119.0643 121.2527 119.3873 119.3583 118.8801 119.4573 121.6509 117.9074 121.2931 120.7992 121.5865 117.2103 121.2012 120.082 119.5471 120.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 27 27 27 9 9 21 21 8 8 21 21 17 17 10 10 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 19 19 3 3 6 6 4 4 7 7 6 6 22 22 8 8 23 23 11 11 24 24 10 10 26 26 15 15 28 28 4 4 29 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 8 9 9 9 9 10 10 17 17 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 5 10 19 6 12 6 12 5 20 5 20 7 15 18 29 8 11 8 11 2 10 19 2 10 19 3 20 3 20 3 12 3 12 13 22 13 22 4 15 4 15 4 15 14 23 14 23 16 26 16 26 14 24 14 24 13 25 13 25 12 25 12 25 18 28 18 28 1 17 1 17 1 16 1 51.3164 174.4915 -69.7455 -0.2147 179.815 -179.1881 0.8416 -0.1565 178.9831 178.8187 -2.0417 177.9979 -1.3481 0.737 -179.7774 178.7647 -1.842 -0.5816 178.8116 -156.8851 83.4148 -34.8035 22.3442 -97.3559 144.4258 0.4582 -178.5943 -178.8992 2.0482 0.4881 -179.5386 -179.0095 0.9638 179.5664 -2.3454 -1.0976 176.9907 155.2108 -25.4386 -82.6265 96.7242 36.857 -143.7923 179.7785 -0.0328 -0.188 180.0008 0.9255 -177.8538 -178.3769 2.8438 0.5121 179.918 -177.5604 1.8456 -0.4294 -179.9488 179.3835 -0.1359 0.2725 179.7921 -179.137 0.3826 0.1136 -179.7055 178.865 -0.9542 179.9223 -0.6866 -0.2576 179.1335 179.6686 0.2743 0.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.545527 0.000000 7.879155 4.317090 0.000000 3.971770 3.557385 5.049558 0.000000 6.657484 2.416418 2.280403 3.224219 0.000000 7.657618 3.608141 2.294960 4.012897 1.442982 0.000000 5.968991 1.449705 3.726078 2.440443 1.488832 2.607468 0.000000 8.345507 4.582337 1.408758 5.057093 2.312002 1.435339 3.756348 0.000000 6.829790 3.070858 1.403967 4.024825 1.389691 2.286912 2.573783 2.281897 0.000000 4.449441 2.351596 4.411112 1.361482 2.497583 3.669273 1.521755 4.659870 3.165450 0.000000 8.282049 4.349673 3.619436 4.421086 2.625596 1.408288 3.295393 2.450424 3.680488 4.378743 0.000000 9.508365 5.892908 2.556698 6.201663 3.661350 2.489388 5.042119 1.409056 3.664939 5.964444 2.868210 0.000000 9.418194 5.668324 4.156306 5.650909 3.811801 2.401893 4.658147 2.768959 4.618673 5.701891 1.383976 2.447244 0.000000 9.975515 6.320399 3.744404 6.426516 4.213052 2.802284 5.376294 2.382070 4.611981 6.374195 2.446938 1.383512 1.420226 0.000000 3.983780 2.704993 4.914981 2.432557 3.381526 4.735065 2.558682 5.503764 3.564409 1.408456 5.636033 6.877383 6.941662 7.474901 0.000000 2.701906 4.075113 5.930708 2.821281 4.585623 5.854862 3.824933 6.558488 4.670813 2.413812 6.707611 7.887997 7.973224 8.491265 1.395005 0.000000 2.701647 4.640705 6.000783 1.355351 4.421595 5.239757 3.695892 6.143994 4.987239 2.331869 5.677660 7.263905 6.834603 7.541930 2.767023 2.432551 0.000000 1.714734 4.867431 6.402157 2.410155 4.998921 6.054531 4.255905 6.826003 5.274388 2.735331 6.712435 8.047752 7.913645 8.508095 2.396499 1.397982 1.406486 0.000000 6.418795 2.070678 4.429864 2.614131 2.170344 2.749770 1.119257 4.117799 3.480919 2.182622 2.923124 5.228238 4.298182 5.270108 3.399642 4.543665 3.939801 4.747118 0.000000 6.499488 3.135739 2.176020 4.255592 2.227407 3.341381 2.973791 3.305010 1.077707 3.228774 4.715136 4.647470 5.693932 5.665752 3.174298 4.200901 5.028487 5.020131 4.033554 0.000000 8.375055 5.125974 1.001141 5.869796 3.243091 3.262875 4.646254 2.152414 2.149328 5.216833 4.532782 2.915779 4.903212 4.251240 5.548932 6.472414 6.711004 6.993323 5.407305 2.563030 0.000000 8.033555 4.157518 4.462399 4.079111 2.957452 2.167580 3.108307 3.441355 4.232903 4.153656 1.088250 3.956402 2.160393 3.439527 5.493976 6.537844 5.356570 6.467851 2.395789 5.177652 5.425836 0.000000 10.141098 6.704769 2.883291 7.060258 4.486164 3.473303 5.931468 2.176984 4.199728 6.783130 3.952780 1.084584 3.439429 2.161974 7.575689 8.540371 8.046459 8.741961 6.221094 5.059293 2.864002 5.040960 0.000000 10.043338 6.409241 5.244596 6.243207 4.746269 3.395250 5.402737 3.857188 5.657444 6.427260 2.146662 3.414263 1.088805 2.162627 7.734497 8.734643 7.403914 8.576581 4.857846 6.726460 5.986227 2.494915 4.316672 0.000000 10.937536 7.390155 4.677058 7.431185 5.301757 3.891124 6.455598 3.380978 5.648465 7.442079 3.415322 2.145701 2.163834 1.089578 8.552819 9.544047 8.512315 9.512901 6.301459 6.685570 5.050126 4.316712 2.499060 2.459630 0.000000 4.876477 2.367956 4.847537 3.404235 3.486249 4.922894 2.765295 5.586825 3.457778 2.165376 5.935102 6.994101 7.233887 7.687751 1.091891 2.176522 3.857473 3.403097 3.711558 2.870484 5.409418 5.862590 7.636407 8.077029 8.773558 0.000000 7.478691 0.979312 4.104039 4.364788 2.481352 3.460400 2.006424 4.317279 3.045188 3.206045 4.199894 5.552406 5.416414 5.988118 3.590480 4.979050 5.519528 5.792785 2.476905 3.221905 4.884023 4.124910 6.330627 6.170624 7.025636 3.128024 0.000000 2.868317 4.739998 6.583055 3.911740 5.431374 6.758805 4.722971 7.360008 5.327178 3.413985 7.693395 8.708746 8.954611 9.403651 2.169143 1.090541 3.425289 2.168483 5.503685 4.675410 7.015357 7.560729 9.291403 9.751379 10.458971 2.530869 5.600796 0.000000 2.883116 5.590447 6.690663 2.093180 5.178810 5.781821 4.533515 6.684896 5.813323 3.311837 6.027664 7.671474 7.069373 7.818801 3.863725 3.436169 1.097042 2.191312 4.595209 5.955882 7.400175 5.657601 8.460827 7.525254 8.717192 4.953607 6.439446 4.346698 0.000000 0.8496664 0.1754610 0.1691274 -9.96009 -9.94606 -9.94373 -9.94136 -9.93993 -9.92995 -9.91747 -9.90649 -9.90584 -9.90409 -9.90036 -9.89985 -9.89591 -9.19417 -7.01944 -7.00604 -7.00544 -0.94119 -0.90382 -0.88052 -0.82352 -0.77282 -0.73713 -0.73227 -0.69878 -0.67504 -0.66070 -0.62868 -0.58786 -0.57150 -0.55917 -0.54193 -0.52293 -0.49621 -0.47201 -0.46719 -0.44418 -0.43518 -0.43076 -0.42291 -0.39931 -0.39379 -0.38908 -0.38535 -0.38153 -0.37103 -0.36847 -0.35548 -0.34102 -0.31929 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.97434 1.00986 1.08767 0.92781 1.78879 1.80201 1.79827 0.22795 0.22691 0.22769 0.75154 0.91945 0.86652 0.64911 0.91358 0.86766 1.13230 0.85951 0.94056 0.91263 1.12690 1.08003 1.25224 0.35613 0.32471 0.47123 1.15912 0.83116 0.82617 0.72613 1.00913 1.05254 1.06202 0.19252 0.27730 0.27687 1.15975 0.83029 0.89027 0.73692 1.01988 1.04608 0.86294 0.14519 0.09336 0.21421 1.17424 0.81390 0.74499 0.36771 0.88467 0.87541 0.88309 -0.11615 0.02167 -0.02797 1.17428 0.81379 0.75009 0.47435 0.88573 0.88553 0.86576 -0.02101 0.04067 0.02994 1.17436 0.81389 0.73683 0.68435 0.90795 0.80540 0.87120 0.11053 0.06608 0.15210 1.17433 0.81395 0.75967 0.31414 0.91289 0.81231 0.86726 -0.04878 0.08238 0.08164 1.17433 0.81411 0.75025 0.52715 0.83429 0.92204 0.84700 0.16512 0.22072 0.15641 1.17441 0.81394 0.76831 0.38174 0.89198 0.87295 0.79679 -0.02241 0.03195 0.16598 1.17433 0.81400 0.75086 0.53884 0.90517 0.86339 0.86950 0.13395 0.14181 0.21529 1.17430 0.81413 0.74790 0.51040 0.88895 0.87957 0.88190 0.10274 0.14712 0.20304 1.17437 0.81413 0.75262 0.51227 0.89267 0.87619 0.85693 0.05195 0.19917 0.12667 1.17438 0.81416 0.75436 0.51550 0.90792 0.86022 0.85266 0.15453 0.08809 0.09168 1.17435 0.81404 0.75534 0.51831 0.88417 0.95555 0.79067 -0.00265 0.22004 0.16000 1.17437 0.81406 0.75581 0.49431 0.91525 0.91644 0.79239 0.11131 -0.01022 0.17620 1.17439 0.81407 0.76586 0.49319 0.84783 0.95775 0.79129 0.17168 0.18036 0.20212 1.17436 0.81398 0.75584 0.58839 0.82236 0.95444 0.83205 0.00295 -0.04791 0.18594 0.50992 0.25539 0.51791 0.20217 0.50073 0.19511 0.51849 0.24248 0.51972 0.24504 0.51918 0.25425 0.51880 0.25498 0.50929 0.21298 0.49120 0.16016 0.51328 0.22677 0.51270 0.22579 -2.2703 3.1942 -1.8576 4.3368 -108.3636 -101.7704 -107.8662 1.1182 2.9927 -7.8860 -2.3636 4.2296 -1.8661 1.1182 2.9927 -7.8860 -153.2224 38.2142 15.8910 -39.3086 17.7028 -14.1183 -65.8061 18.6329 0.2470 11.1964 -6759.2885 -918.9215 -763.9718 265.4397 299.2724 75.1941 -63.0685 156.8683 -76.4782 -1197.1530 -1251.5407 -255.6962 -78.2990 32.8922 -18.4450 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 0 247.61559999999986 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747490 0.000000 8.321910 4.269513 0.000000 4.082231 3.622809 5.215650 0.000000 6.795260 2.465454 2.281972 3.210278 0.000000 7.251592 3.835088 2.286319 3.590366 1.452583 0.000000 6.099240 1.474761 3.748874 2.446506 1.515705 2.658189 0.000000 8.199499 4.719375 1.401424 4.862183 2.327485 1.439992 3.804551 0.000000 7.519944 2.913743 1.401152 4.377534 1.396737 2.291252 2.593469 2.286870 0.000000 4.575154 2.409568 4.588236 1.367208 2.532811 3.441246 1.527397 4.591966 3.495012 0.000000 7.260316 4.715724 3.624073 3.548009 2.641862 1.420749 3.354110 2.466953 3.696747 3.900548 0.000000 9.067834 6.094842 2.555325 5.850181 3.681176 2.499554 5.098931 1.412621 3.672665 5.805012 2.889232 0.000000 8.210160 6.066204 4.176990 4.781982 3.850883 2.432818 4.740174 2.797689 4.653428 5.246154 1.407760 2.472174 0.000000 9.056598 6.645840 3.766668 5.793827 4.251937 2.829998 5.455217 2.409837 4.644482 6.055187 2.470777 1.409525 1.427344 0.000000 4.107118 2.771264 5.181913 2.441310 3.461201 4.551082 2.574448 5.481176 3.996771 1.414847 5.192018 6.747935 6.491996 7.165315 0.000000 2.806258 4.164678 6.260570 2.836224 4.661593 5.552204 3.854141 6.466478 5.205040 2.433907 6.010956 7.621767 7.218498 7.936028 1.411668 0.000000 2.799659 4.724375 6.237283 1.362197 4.420305 4.738618 3.711378 5.897716 5.450431 2.346453 4.608901 6.789742 5.679461 6.675047 2.782628 2.445679 0.000000 1.821403 4.961348 6.712148 2.419779 5.036242 5.610891 4.279913 6.630028 5.817260 2.754450 5.744991 7.621232 6.843218 7.697053 2.416534 1.408910 1.409903 0.000000 6.474287 2.136023 4.376679 2.542497 2.149588 2.832412 1.110401 4.149442 3.401906 2.131313 3.108764 5.295057 4.490864 5.407756 3.372735 4.518153 3.878411 4.701437 0.000000 7.707714 2.793806 2.176693 4.902039 2.248601 3.358675 2.996992 3.314438 1.087843 3.799475 4.745168 4.656705 5.739701 5.704352 3.949995 5.183369 5.892848 6.030049 3.931875 0.000000 9.064325 5.028127 1.017403 6.167746 3.258803 3.270508 4.678440 2.156457 2.154838 5.487841 4.553159 2.917877 4.935071 4.280536 5.936030 6.981687 7.131292 7.509518 5.349054 2.558068 0.000000 6.741967 4.585782 4.472954 2.935887 2.977812 2.187297 3.169934 3.464154 4.255824 3.533081 1.094668 3.983310 2.184042 3.466386 4.912428 5.649578 3.993529 5.250274 2.671852 5.216805 5.452689 0.000000 9.886324 6.872964 2.902595 6.840793 4.521632 3.497853 6.000196 2.197018 4.222874 6.715416 3.985031 1.095834 3.468282 2.185408 7.547992 8.413734 7.737859 8.481883 6.278238 5.078866 2.878297 5.078989 0.000000 8.482709 6.856819 5.271574 5.199067 4.786229 3.429064 5.484303 3.892994 5.695902 5.875693 2.170025 3.452155 1.095599 2.181056 7.168274 7.786904 5.977659 7.241285 5.081880 6.776752 6.025903 2.515005 4.357696 0.000000 9.878189 7.737971 4.698584 6.764846 5.346082 3.925579 6.543304 3.408489 5.681745 7.107732 3.452930 2.168738 2.184435 1.095806 8.214383 8.926356 7.568239 8.613247 6.456170 6.722795 5.074182 4.359152 2.510745 2.496826 0.000000 4.996620 2.420265 5.106804 3.413799 3.597413 4.889039 2.784220 5.663554 3.816142 2.171435 5.745706 7.011607 7.056730 7.602156 1.092356 2.191894 3.873639 3.423780 3.708617 3.482317 5.752280 5.581018 7.726448 7.826231 8.673642 0.000000 7.709049 0.990815 4.067082 4.392175 2.570078 3.851960 2.010863 4.581658 2.809922 3.269290 4.804655 5.926879 6.075171 6.546402 3.729962 5.134265 5.583030 5.909967 2.446928 2.672601 4.756812 4.799296 6.644171 6.903843 7.617557 3.311576 0.000000 2.951425 4.832216 6.949928 3.930026 5.526593 6.492615 4.758020 7.299461 5.882341 3.437641 7.041871 8.471656 8.232573 8.874874 2.189438 1.093905 3.441006 2.181732 5.489734 5.694259 7.575512 6.726268 9.195341 8.829679 9.859548 2.553118 5.787059 0.000000 2.947347 5.672374 6.908574 2.101773 5.157533 5.215237 4.547972 6.380005 6.261938 3.325665 4.798874 7.096091 5.689949 6.774542 3.876986 3.444202 1.094635 2.187482 4.531703 6.809828 7.815879 4.094900 8.065119 5.793683 7.566628 4.967485 6.481407 4.356299 0.000000 0.6644952 0.2024304 0.1747956 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9045 NPrTT= 46163 LenC2= 8010 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.56443890087 -1183.60230008330 -0.037861182433 -1183.76090940245 -0.158609319148 -1183.78169458115 -0.020785178700 -1183.82283400715 -0.041139426000 -1183.82571670886 -0.002882701714 -1183.82583439173 -0.000117682868 -1183.82587009191 -0.000035700181 -1183.82587421337 -0.000004121453 -1183.82588985002 -0.000015636650 -1183.82588990358 -0.000000053567 -1183.82589008350 -0.000000179919 -1183.82589030760 -0.000000224094 -1183.82589031544 -0.000000007845 -1183.82589031565 -0.000000000205 -1183.82589031570 -0.000000000054 -1183.82589031564 0.000000000065 -1183.82589032 17 1.179717600553e+03 -5.369790291461e+03 1.710933369779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93203391e-01 1.25669195e+00 -7.30842813e-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 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 0.042339373 -0.014334403 -0.022803495 0.011909492 0.019037067 0.011628278 0.005677481 -0.014736492 0.017523663 -0.002776497 -0.003226571 0.000624913 -0.006496222 -0.007959234 -0.000993417 0.000465342 0.008603239 -0.008776069 0.005902858 -0.004174384 0.008826957 0.001735706 0.005525783 -0.003684876 -0.006933228 0.000291476 -0.003593298 -0.005322801 -0.008399416 0.005031901 0.012025255 0.001644678 0.006783851 0.009083202 0.013569733 -0.007028832 -0.012681971 -0.008142791 -0.000484733 -0.009904103 -0.013115994 0.006068865 -0.006570595 0.007683361 0.003952145 0.003277129 0.005536836 -0.001400558 -0.003181716 -0.002487976 0.000584682 -0.027111790 0.002684631 0.013592864 0.001874002 -0.002025537 -0.012560629 0.004300907 0.005468136 -0.002938399 -0.004034139 0.008932265 -0.011197152 0.001625312 -0.003139582 0.003632083 -0.004825012 0.002426386 -0.005571405 -0.001543046 -0.003668654 0.002435101 -0.003829506 -0.001256312 -0.001469307 -0.000083195 -0.000205003 0.001103911 -0.008221639 0.002842572 0.001705321 0.002134973 0.001274191 -0.000775343 0.001164429 0.001351994 -0.000217021 0.042339373 0.009072674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.83709158672 -1183.83715238749 -0.000060800770 -1183.83715212778 0.000000259716 -1183.83715272606 -0.000000598279 -1183.83715280255 -0.000000076494 -1183.83715281715 -0.000000014595 -1183.83715281736 -0.000000000215 -1183.83715281749 -0.000000000126 -1183.83715281747 0.000000000014 -1183.83715282 9 1.179010245452e+03 -5.362581416767e+03 1.707811279012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709320 -18.770175 -14.049133 -14.011309 -9.975051 -9.967835 -9.953937 -9.950339 -9.940573 -9.939674 -9.937366 -9.924205 -9.907682 -9.907043 -9.905650 -9.901535 -9.897864 -9.895693 -9.188246 -7.014065 -7.000250 -6.999915 -0.940131 -0.902010 -0.880759 -0.797100 -0.763085 -0.734893 -0.729525 -0.700273 -0.668446 -0.656114 -0.630259 -0.588598 -0.567688 -0.557773 -0.537055 -0.519241 -0.489065 -0.473939 -0.464433 -0.440605 -0.434361 -0.425106 -0.419405 -0.402302 -0.390084 -0.384779 -0.380686 -0.377877 -0.369943 -0.363413 -0.355963 -0.341913 -0.316582 -0.307576 -0.303043 -0.295525 -0.288345 -0.277545 -0.264499 -0.251331 -0.233880 -0.226161 -0.217420 -0.203084 -0.183194 -0.071601 -0.058529 -0.044954 -0.019862 -0.011448 0.014572 0.040098 0.045989 0.072917 0.101661 0.103830 0.112272 0.117477 0.120367 0.126042 0.133119 0.141183 0.150930 0.155068 0.156440 0.167092 0.178637 0.183543 0.197866 0.206130 0.212743 0.220417 0.231047 0.235505 0.243497 0.263168 0.265153 0.273364 0.282368 0.284435 0.294696 0.302522 0.315817 0.323071 0.326921 0.337332 0.340067 0.345723 0.349584 0.351200 0.356634 0.364473 0.368519 0.372689 0.383686 0.389649 0.395923 0.400066 0.402804 0.409439 0.411806 0.425752 0.436440 0.445049 0.448927 0.456138 0.463844 0.482565 0.488012 0.497335 0.511864 0.526495 0.544299 0.552708 0.567784 0.574035 0.585020 0.587844 0.604053 0.615001 0.627353 0.638564 0.646759 0.672696 0.674653 0.684918 0.692485 0.708904 0.715745 0.734282 0.756308 0.769277 0.786073 0.822552 0.828153 0.829865 0.849083 0.875162 0.901828 0.912659 0.924757 0.935223 0.956810 0.977128 0.983960 0.995047 1.010189 1.037593 1.056240 1.085081 1.100424 1.121239 1.144788 1.164695 1.183172 1.202829 1.223192 1.235565 1.281220 1.304650 1.348122 1.391691 1.459700 1.468622 1.499130 1.719188 5.869875 5.899041 5.902620 8.807091 22.276392 22.363645 22.490209 22.518355 22.571408 22.576488 22.582424 22.615565 22.636966 22.652798 22.687590 22.724620 22.751057 22.799893 31.492876 31.534230 41.517449 217.710095 137.016897 29.118113 22.045361 22.045612 15.955864 15.958406 15.954600 15.954523 15.954186 15.955745 15.954924 15.954081 15.953484 15.955411 15.952499 15.956716 15.954732 15.956264 21.398223 20.479131 20.497691 20.497744 2.489654 1.835427 1.843708 2.456840 1.563566 1.761187 1.850085 1.934079 1.677828 1.726038 1.801295 1.554160 1.491145 1.718367 1.591092 1.518491 1.276859 1.452745 1.368190 1.502897 1.693022 1.217360 1.622927 1.355870 1.556256 1.321703 1.370558 1.295234 1.300149 1.285703 1.461577 1.716300 1.531514 1.640671 1.774541 1.108307 1.877577 2.388165 1.352888 1.459040 1.793898 1.905384 1.915447 1.265908 1.411262 1.643123 1.566979 1.466988 2.720153 1.584057 1.647534 1.541391 1.256855 1.850939 1.423274 1.434645 1.340035 1.670619 1.735387 1.486126 1.178765 1.351746 1.338868 1.244063 1.381124 1.478002 1.507373 1.269148 1.276076 1.033104 1.310969 1.344616 1.640007 1.396186 1.644031 1.512692 1.494263 1.546254 1.421556 1.513218 1.507024 1.717905 1.514819 1.532822 1.595719 1.527929 1.627292 1.965166 1.849032 2.268054 1.882174 1.980705 1.586368 1.573215 1.966356 1.885821 1.763207 1.876349 1.748991 1.743141 1.975988 2.090097 1.784389 2.000963 2.170861 2.041843 2.223908 1.826607 2.524208 2.437425 2.128453 2.192966 2.081952 2.017155 2.806994 2.055487 2.387954 2.101453 2.327201 2.930711 2.242195 2.800273 2.511111 2.585767 2.664530 2.616325 2.885996 2.708316 2.528014 2.740124 2.348137 2.673971 2.392256 2.769611 2.536838 2.765800 2.867414 2.597608 2.804752 2.944475 2.951000 2.951957 2.932906 2.959343 2.957629 2.891162 2.820258 3.010079 3.274792 2.801824 2.802278 2.825391 2.781989 2.718617 2.606748 2.738640 2.847457 2.850482 2.999019 2.875174 2.982205 3.039613 3.539259 3.545496 3.628131 4.822562 16.518574 16.516237 16.580072 34.864886 57.410607 57.405425 57.411475 57.406098 57.407395 57.406312 57.403164 57.396835 57.390884 57.401093 57.398158 57.385738 57.393157 57.382938 80.072216 80.068803 105.848125 561.928125 1.179010245452D+03 PT4195.300S 2017-12-16T21:54:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O N 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 -0.007035 -0.456218 -0.412963 0.001107 0.378432 0.100856 -0.322677 0.230210 -0.411399 0.124359 -0.407129 -0.350048 -0.256987 -0.213503 -0.269822 -0.139909 -0.398537 -0.082396 0.234694 0.279916 0.304163 0.239029 0.235243 0.226570 0.226223 0.277730 0.348637 0.259950 0.261503 0.00000 -9.96784 -9.95394 -9.95034 -9.94057 -9.93967 -9.93737 -9.92421 -9.90768 -9.90704 -9.90565 -9.90153 -9.89786 -9.89569 -9.18825 -7.01407 -7.00025 -6.99992 -0.94013 -0.90201 -0.88076 -0.79710 -0.76309 -0.73489 -0.72953 -0.70027 -0.66845 -0.65611 -0.63026 -0.58860 -0.56769 -0.55777 -0.53705 -0.51924 -0.48906 -0.47394 -0.46443 -0.44060 -0.43436 -0.42511 -0.41940 -0.40230 -0.39008 -0.38478 -0.38069 -0.37788 -0.36994 -0.36341 -0.35596 -0.34191 -0.31658 -0.30758 -0.30304 -0.29553 -0.28835 -0.27755 -0.26450 -0.25133 -0.23388 -0.22616 -0.21742 -0.20308 -0.18319 -0.07160 -0.05853 -0.04495 -0.01986 -0.01145 0.01457 0.04010 0.04599 0.07292 0.10166 0.10383 0.11227 0.11748 0.12037 0.12604 0.13312 0.14118 0.15093 0.15507 0.15644 0.16709 0.17864 0.18354 0.19787 0.20613 0.21274 0.22042 0.23105 0.23550 0.24350 0.26317 0.26515 0.27336 0.28237 0.28444 0.29470 0.30252 0.31582 0.32307 0.32692 0.33733 0.34007 0.34572 0.34958 0.35120 0.35663 0.36447 0.36852 0.37269 0.38369 0.38965 0.39592 0.40007 0.40280 0.40944 0.41181 0.42575 0.43644 0.44505 0.44893 0.45614 0.46384 0.48256 0.48801 0.49734 0.51186 0.52649 0.54430 0.55271 0.56778 0.57404 0.58502 0.58784 0.60405 0.61500 0.62735 0.63856 0.64676 0.67270 0.67465 0.68492 0.69249 0.70890 0.71575 0.73428 0.75631 0.76928 0.78607 0.82255 0.82815 0.82986 0.84908 0.87516 0.90183 0.91266 0.92476 0.93522 0.95681 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22402 0.97468 1.01025 1.08898 0.93133 1.79122 1.79767 1.79853 0.22832 0.22763 0.22803 0.77540 0.85953 0.86546 0.75303 0.85871 0.89967 1.13235 0.85946 0.94322 0.92873 1.13230 1.01846 1.28656 0.37530 0.29499 0.49340 1.15912 0.83116 0.82550 0.72681 1.03303 0.99911 1.08985 0.22872 0.17861 0.33710 1.15976 0.83029 0.88815 0.75414 1.03388 0.99108 0.89860 0.22195 -0.00924 0.25748 1.17429 0.81393 0.74327 0.39377 0.86841 0.88717 0.86534 -0.04764 -0.02784 0.03808 1.17430 0.81383 0.74828 0.48444 0.86286 0.91872 0.84540 -0.01855 -0.03089 0.08315 1.17439 0.81393 0.73432 0.69643 0.88935 0.76468 0.91438 0.09872 0.01643 0.17174 1.17433 0.81396 0.75995 0.31261 0.91731 0.80671 0.86795 -0.00761 0.01120 0.10914 1.17434 0.81417 0.74987 0.51857 0.81305 0.96001 0.82327 0.16464 0.21513 0.18231 1.17443 0.81395 0.76903 0.37918 0.88315 0.86711 0.80150 0.01688 -0.02379 0.16287 1.17437 0.81401 0.75148 0.56263 0.88835 0.89704 0.82846 0.14755 0.09414 0.23866 1.17433 0.81417 0.74584 0.52901 0.87635 0.90562 0.84994 0.14903 0.08633 0.22121 1.17440 0.81416 0.75197 0.52649 0.86521 0.91869 0.82405 0.05290 0.17408 0.15575 1.17442 0.81419 0.75435 0.52599 0.88144 0.89538 0.82335 0.15387 0.03333 0.15703 1.17438 0.81404 0.75586 0.53248 0.86694 0.96421 0.78511 0.02396 0.21639 0.14831 1.17441 0.81409 0.75789 0.50401 0.90436 0.90659 0.79637 0.15019 -0.07636 0.19755 1.17440 0.81408 0.76728 0.49663 0.83996 0.96214 0.78940 0.15888 0.19485 0.18977 1.17450 0.81398 0.75204 0.62755 0.81174 0.90730 0.82045 0.04036 -0.09168 0.18454 0.51171 0.25623 0.51274 0.20273 0.49366 0.20022 0.51270 0.22796 0.51488 0.25753 0.51609 0.26201 0.51608 0.26214 0.50887 0.21500 0.48636 0.16290 0.51060 0.22819 0.51287 0.22395 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 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 -0.056287 -0.464772 -0.409014 -0.026084 0.291225 0.118471 -0.274378 0.234459 -0.415366 0.155685 -0.396705 -0.351825 -0.257699 -0.213338 -0.281676 -0.129097 -0.387384 -0.040775 0.232051 0.284531 0.306120 0.259341 0.227591 0.221896 0.221781 0.276129 0.350733 0.261210 0.263177 0.00000 -9.38458764e-01 1.36349107e+00 -4.52349522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3853 3.4656 -1.1498 4.3615 -108.8498 -97.8160 -110.4319 -1.5125 4.4613 -5.9262 -3.1506 7.8832 -4.7327 -1.5125 4.4613 -5.9262 -128.1494 67.5389 21.7615 -59.9236 47.8729 -31.2628 -49.3055 30.4907 0.1587 0.1234 -5845.2462 -1413.3453 -672.4277 460.4721 184.4284 278.6220 -175.8293 21.9392 -148.7911 -1158.9220 -1082.8480 -353.5828 -123.7909 24.8480 64.8335 0 -1183.8371528 6.41E-9 2.022E-5 -2.3423763,5.8609986,-3.5186223,-1.1244816,3.3168344,-4.4059954 C01 [X(C14H11Cl1N2O1)] -0.9384588 1.3634911 -0.4523495 @ 0.000016816 -0.000012894 -0.000014723 0.000001233 0.000003395 -0.000010304 -0.000020962 0.000012012 0.000018977 -0.000026979 0.000031742 -0.000007941 0.000043943 0.000044953 -0.000060575 -0.000042474 -0.000005666 0.000022673 -0.000014310 -0.000043666 0.000066639 0.000014635 -0.000002733 -0.000011380 -0.000000835 -0.000020615 -0.000013337 0.000008413 0.000000338 -0.000035235 -0.000000568 -0.000009693 0.000009589 -0.000000161 -0.000003945 -0.000010177 -0.000003757 0.000007075 -0.000007432 0.000007954 -0.000002935 0.000012442 0.000031352 -0.000001012 -0.000007530 -0.000001849 0.000002975 -0.000003195 0.000066126 -0.000024063 0.000029989 -0.000057620 0.000017927 0.000021079 -0.000009253 0.000015637 -0.000011802 -0.000004016 0.000000664 0.000008590 0.000014026 -0.000008081 -0.000007561 -0.000002616 0.000010333 0.000000632 0.000002040 -0.000007504 0.000002550 -0.000004566 0.000002030 0.000004878 -0.000001399 0.000000476 0.000006964 -0.000009550 -0.000001011 0.000000152 0.000007475 0.000002735 0.000000262 0.000000129 -0.000007854 0.000001689 -0.000013226 -0.000000620 -0.000005913 247.61559999999986 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235884 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19600.inp" -scrdir="/scratch/" chk=000235884-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 000235884 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 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 34.9688527 15.9949146 14.0030740 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 3 0 2 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 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| 0.000195 0.000055 0.087842 0.031874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.635457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.9227595761 210 488 210 67 67 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 0 247.61559999999986 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747490 0.000000 8.321910 4.269513 0.000000 4.082231 3.622809 5.215650 0.000000 6.795260 2.465453 2.281972 3.210278 0.000000 7.251592 3.835087 2.286319 3.590366 1.452583 0.000000 6.099240 1.474761 3.748874 2.446505 1.515705 2.658189 0.000000 8.199499 4.719374 1.401424 4.862183 2.327485 1.439992 3.804550 0.000000 7.519944 2.913742 1.401152 4.377533 1.396737 2.291252 2.593469 2.286869 0.000000 4.575154 2.409567 4.588236 1.367208 2.532811 3.441246 1.527397 4.591966 3.495012 0.000000 7.260316 4.715724 3.624074 3.548009 2.641861 1.420749 3.354109 2.466953 3.696747 3.900548 0.000000 9.067834 6.094842 2.555324 5.850181 3.681176 2.499555 5.098931 1.412622 3.672665 5.805013 2.889232 0.000000 8.210161 6.066204 4.176990 4.781982 3.850883 2.432818 4.740174 2.797689 4.653428 5.246154 1.407760 2.472175 0.000000 9.056598 6.645839 3.766668 5.793826 4.251937 2.829998 5.455217 2.409838 4.644481 6.055187 2.470777 1.409525 1.427343 0.000000 4.107118 2.771264 5.181913 2.441310 3.461201 4.551082 2.574448 5.481176 3.996771 1.414848 5.192018 6.747935 6.491997 7.165315 0.000000 2.806259 4.164678 6.260570 2.836224 4.661592 5.552203 3.854140 6.466477 5.205039 2.433907 6.010955 7.621766 7.218498 7.936027 1.411668 0.000000 2.799660 4.724374 6.237282 1.362196 4.420304 4.738618 3.711378 5.897716 5.450431 2.346453 4.608901 6.789742 5.679461 6.675047 2.782628 2.445679 0.000000 1.821403 4.961348 6.712149 2.419779 5.036242 5.610891 4.279913 6.630028 5.817260 2.754451 5.744992 7.621232 6.843218 7.697053 2.416534 1.408911 1.409903 0.000000 6.474288 2.136022 4.376679 2.542497 2.149589 2.832413 1.110401 4.149442 3.401906 2.131314 3.108765 5.295058 4.490864 5.407756 3.372736 4.518152 3.878411 4.701438 0.000000 7.707713 2.793806 2.176693 4.902038 2.248601 3.358676 2.996992 3.314438 1.087843 3.799475 4.745168 4.656705 5.739701 5.704352 3.949995 5.183368 5.892847 6.030049 3.931875 0.000000 9.064326 5.028127 1.017404 6.167746 3.258803 3.270509 4.678440 2.156457 2.154839 5.487841 4.553159 2.917876 4.935071 4.280536 5.936030 6.981687 7.131292 7.509519 5.349055 2.558069 0.000000 6.741967 4.585782 4.472954 2.935887 2.977812 2.187297 3.169934 3.464154 4.255824 3.533081 1.094668 3.983311 2.184043 3.466386 4.912429 5.649577 3.993529 5.250274 2.671852 5.216806 5.452690 0.000000 9.886325 6.872964 2.902595 6.840793 4.521632 3.497853 6.000195 2.197018 4.222874 6.715417 3.985031 1.095834 3.468282 2.185408 7.547993 8.413734 7.737859 8.481883 6.278239 5.078866 2.878297 5.078989 0.000000 8.482710 6.856819 5.271573 5.199068 4.786229 3.429063 5.484303 3.892994 5.695901 5.875694 2.170025 3.452155 1.095599 2.181056 7.168274 7.786904 5.977659 7.241285 5.081880 6.776752 6.025903 2.515005 4.357696 0.000000 9.878189 7.737970 4.698584 6.764846 5.346082 3.925579 6.543303 3.408489 5.681744 7.107732 3.452930 2.168737 2.184434 1.095806 8.214383 8.926355 7.568238 8.613247 6.456170 6.722795 5.074181 4.359151 2.510745 2.496826 0.000000 4.996620 2.420265 5.106804 3.413799 3.597413 4.889039 2.784220 5.663554 3.816142 2.171434 5.745706 7.011607 7.056730 7.602156 1.092356 2.191894 3.873639 3.423780 3.708617 3.482317 5.752280 5.581018 7.726448 7.826231 8.673641 0.000000 7.709049 0.990814 4.067082 4.392174 2.570078 3.851960 2.010863 4.581657 2.809922 3.269290 4.804655 5.926879 6.075170 6.546402 3.729962 5.134264 5.583029 5.909967 2.446928 2.672601 4.756812 4.799296 6.644170 6.903842 7.617557 3.311576 0.000000 2.951425 4.832216 6.949928 3.930025 5.526593 6.492615 4.758020 7.299461 5.882340 3.437641 7.041871 8.471655 8.232573 8.874873 2.189437 1.093906 3.441006 2.181732 5.489734 5.694259 7.575512 6.726268 9.195341 8.829679 9.859547 2.553119 5.787059 0.000000 2.947348 5.672374 6.908574 2.101773 5.157532 5.215236 4.547971 6.380004 6.261938 3.325665 4.798874 7.096091 5.689949 6.774542 3.876986 3.444202 1.094635 2.187482 4.531703 6.809828 7.815879 4.094900 8.065119 5.793683 7.566627 4.967485 6.481406 4.356299 0.000000 C14H11ClN2O 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 0 247.61559999999986 AuxInfo=1/0/N:13,14,11,12,16,15,17,9,18,6,5,8,10,7,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29ClONN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s10;s15;s4;s1s16s17;s7;s9;s3;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6644953 0.2024304 0.1747956 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= 9045 NPrTT= 46163 LenC2= 8010 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.59765467857 -1183.62745544633 -0.029800767768 -1183.77316985973 -0.145714413397 -1183.77519210018 -0.002022240447 -1183.83334819946 -0.058156099277 -1183.83675577664 -0.003407577186 -1183.83695447832 -0.000198701674 -1183.83700122293 -0.000046744614 -1183.83700649095 -0.000005268021 -1183.83716586322 -0.000159372267 -1183.83716604714 -0.000000183920 -1183.83716617265 -0.000000125508 -1183.83716644970 -0.000000277054 -1183.83716645632 -0.000000006620 -1183.83716645707 -0.000000000751 -1183.83716645716 -0.000000000091 -1183.83716645716 -0.000000000001 -1183.83716646 17 1.179010164784e+03 -5.362581400400e+03 1.707811309582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 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= 1.06D-14 1.11D-09 XBig12= 4.29D+02 8.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 9.25D+01 1.92D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 6.88D-01 1.15D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 6.02D-04 3.28D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.31D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.12D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 1.71D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.111 7.505 186.294 1.243 -23.367 119.134 357.817 14.278 396.999 6.735 -81.379 247.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.900S 2017-12-16T22:02:22.000+01:00 -100.70932 -18.77018 -14.04913 -14.01132 -9.97505 -9.96784 -9.95394 -9.95034 -9.94058 -9.93966 -9.93737 -9.92421 -9.90767 -9.90704 -9.90565 -9.90154 -9.89786 -9.89570 -9.18825 -7.01406 -7.00025 -6.99991 -0.94013 -0.90200 -0.88076 -0.79710 -0.76309 -0.73489 -0.72952 -0.70027 -0.66844 -0.65611 -0.63026 -0.58860 -0.56769 -0.55777 -0.53705 -0.51924 -0.48907 -0.47394 -0.46443 -0.44060 -0.43436 -0.42511 -0.41941 -0.40230 -0.39009 -0.38477 -0.38068 -0.37788 -0.36994 -0.36342 -0.35596 -0.34192 -0.31658 -0.30758 -0.30304 -0.29552 -0.28835 -0.27754 -0.26450 -0.25133 -0.23388 -0.22616 -0.21742 -0.20308 -0.18319 -0.07160 -0.05853 -0.04495 -0.01986 -0.01144 0.01457 0.04010 0.04599 0.07292 0.10166 0.10383 0.11228 0.11748 0.12037 0.12604 0.13311 0.14118 0.15094 0.15507 0.15644 0.16709 0.17863 0.18354 0.19787 0.20613 0.21273 0.22042 0.23105 0.23549 0.24351 0.26316 0.26514 0.27335 0.28238 0.28443 0.29470 0.30252 0.31582 0.32307 0.32690 0.33733 0.34007 0.34572 0.34960 0.35121 0.35662 0.36448 0.36850 0.37269 0.38369 0.38964 0.39591 0.40006 0.40278 0.40945 0.41179 0.42575 0.43643 0.44505 0.44892 0.45614 0.46383 0.48256 0.48802 0.49732 0.51186 0.52649 0.54429 0.55275 0.56780 0.57407 0.58503 0.58783 0.60406 0.61499 0.62736 0.63857 0.64676 0.67271 0.67465 0.68491 0.69248 0.70891 0.71575 0.73430 0.75632 0.76929 0.78608 0.82256 0.82817 0.82986 0.84908 0.87517 0.90181 0.91266 0.92477 0.93522 0.95682 0.97714 0.98397 0.99504 1.01019 1.03758 1.05622 1.08508 1.10040 1.12122 1.14477 1.16467 1.18316 1.20282 1.22319 1.23555 1.28122 1.30466 1.34813 1.39167 1.45969 1.46864 1.49913 1.71918 5.86988 5.89906 5.90262 8.80709 22.27639 22.36364 22.49021 22.51835 22.57140 22.57649 22.58242 22.61556 22.63697 22.65280 22.68759 22.72462 22.75106 22.79990 31.49288 31.53422 41.51745 217.71010 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 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 -0.056313 -0.464716 -0.408944 -0.026118 0.291258 0.118550 -0.274498 0.234354 -0.415355 0.155732 -0.396789 -0.351755 -0.257734 -0.213330 -0.281712 -0.129117 -0.387349 -0.040721 0.232063 0.284518 0.306109 0.259355 0.227569 0.221906 0.221782 0.276151 0.350734 0.261220 0.263152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N C C C C C C C C C C C C C C -0.056313 -0.113982 -0.102836 -0.026118 0.291258 0.118550 -0.042436 0.234354 -0.130837 0.155732 -0.137434 -0.124186 -0.035827 0.008452 -0.005560 0.132103 -0.124197 -0.040721 0.00000 -1.13425454e+00 9.87533959e-01 -8.25757814e-01 2.17111459e+02 7.50497252e+00 1.86293543e+02 1.24286189e+00 -2.33665497e+01 1.19134071e+02 -6.3526 -4.5633 -0.0019 0.0006 0.0010 9.9141 19.4441 35.7914 40.1155 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 19.3160 35.7823 39.9729 98.4251 137.3605 163.5088 173.2642 218.9873 259.3215 285.8095 305.3024 318.6862 362.0080 397.4428 413.3567 421.8524 454.2160 470.3738 515.4097 521.9647 557.9958 575.6848 613.5919 615.2716 628.9823 678.8842 727.8047 751.0755 757.1359 762.9134 796.7855 809.1125 822.6015 852.2289 865.9699 868.4124 908.3626 935.5473 972.9097 975.1995 980.7143 981.0822 1012.3585 1053.1459 1083.8771 1094.3038 1118.4790 1131.6686 1157.9502 1167.9957 1220.3917 1236.4939 1242.8829 1278.8891 1281.6880 1294.0754 1319.1949 1351.8343 1355.5960 1359.4608 1389.8497 1421.4453 1446.3696 1458.3271 1484.3223 1551.6499 1555.0990 1566.5308 1586.8536 1631.7313 2965.5016 3125.6950 3137.2406 3152.1416 3152.3935 3163.0632 3166.3591 3186.3062 3230.9808 3562.6498 3611.4144 5.5057 7.3287 4.9591 6.8306 5.5367 6.4670 6.9489 4.0411 4.7930 5.2998 6.5429 6.6241 1.2322 4.5313 4.1195 2.9942 4.9254 5.1479 2.7287 1.5356 5.1826 2.9074 7.2533 5.7218 4.2785 4.6109 5.2052 1.3654 4.1316 4.7550 1.9900 2.7315 2.0163 1.4514 2.0652 4.9010 1.4052 1.3809 4.5930 1.4250 1.8127 2.8052 2.1069 4.1198 2.6913 1.5802 1.3156 1.4060 1.3292 1.0935 2.0604 2.3291 1.6268 1.5036 1.4914 2.0741 4.4309 1.7792 2.6933 1.7019 5.0881 2.4194 2.4408 4.1048 3.0463 5.9456 7.2480 6.4533 6.2176 6.9872 1.0839 1.0853 1.0897 1.0935 1.0946 1.0906 1.0999 1.0969 1.0980 1.0657 1.0809 0.0012 0.0055 0.0047 0.0390 0.0615 0.1019 0.1229 0.1142 0.1899 0.2551 0.3593 0.3964 0.0951 0.4217 0.4147 0.3139 0.5987 0.6711 0.4271 0.2465 0.9507 0.5677 1.6090 1.2762 0.9973 1.2521 1.6245 0.4538 1.3955 1.6306 0.7444 1.0536 0.8039 0.6211 0.9125 2.1776 0.6831 0.7121 2.5615 0.7985 1.0272 1.5908 1.2722 2.6922 1.8628 1.1149 0.9697 1.0609 1.0501 0.8789 1.8080 2.0981 1.4806 1.4490 1.4435 2.0465 4.5431 1.9157 2.9161 1.8532 5.7908 2.8802 3.0085 5.1434 3.9544 8.4340 10.3272 9.3306 9.2246 10.9611 5.6160 6.2474 6.3189 6.4016 6.4088 6.4286 6.4971 6.5612 6.7533 7.9693 8.3061 0.0410 0.4078 3.0595 0.1953 1.3770 0.0675 2.2361 13.3227 14.9822 2.5284 1.7976 2.7276 171.7076 10.4920 1.8608 14.6717 6.4637 13.2859 27.6468 68.9091 8.0145 14.4129 5.8951 2.1296 2.9326 7.7922 11.7658 109.8917 4.4511 2.7324 42.2265 36.2787 19.7662 4.0854 10.1258 1.7890 4.0621 4.8284 70.0170 10.9114 15.5555 36.2930 12.3203 9.6459 44.2661 33.7501 3.5516 5.2519 60.7980 4.1561 4.7232 22.2728 4.9606 0.7410 8.7581 0.5857 1.5217 23.0755 16.5117 27.4053 40.8625 4.1232 108.3528 21.1825 1.1399 23.3523 4.1712 7.4867 0.5134 2.2745 20.3288 0.3538 14.4112 17.0220 16.6914 1.5745 22.0006 1.4106 0.0163 5.5988 63.8471 17 8 7 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 0.09 0.09 -0.02 -0.02 -0.07 0.03 0.07 -0.08 -0.09 -0.01 -0.08 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