Gaussian 09 GINC-KIMIK2029 CBGUSER 000252581 EM64L-G09RevD.01 15-Feb-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 243.58229999999986 0 1 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23944.inp" -scrdir="/scratch/" chk=000252581.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252581 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 35 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 0 2 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 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 R32 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 15 10 30 11 31 9 7 8 9 9 12 26 10 18 19 11 20 21 22 23 24 25 13 14 15 27 16 28 17 17 29 32 1.732 1.4263 0.9941 1.4478 0.9784 1.2273 1.4878 1.4858 1.4322 1.4085 1.4261 1.0424 1.5395 1.1201 1.1119 1.5369 1.1188 1.1124 1.1073 1.1063 1.1048 1.1044 1.4135 1.4075 1.3918 1.088 1.3944 1.0964 1.3947 1.4 1.0913 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 11 7 7 8 9 9 12 5 5 5 10 10 18 5 5 5 11 11 20 4 4 5 2 2 2 7 7 22 3 3 3 8 8 24 6 6 13 12 12 15 12 12 16 1 1 13 14 14 17 15 15 16 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 31 8 9 9 12 26 26 10 18 19 18 19 19 11 20 21 20 21 21 5 6 6 7 22 23 22 23 23 8 24 25 24 25 25 13 14 14 15 27 27 16 28 28 13 17 17 17 29 29 16 32 32 110.7974 110.4018 115.8629 114.6289 120.9392 124.8279 119.1791 115.949 114.6029 107.5426 108.0674 109.5591 110.3037 106.4139 110.082 111.8595 110.3286 109.3042 109.7022 105.4565 119.8422 123.5866 116.3607 112.8222 108.4496 102.8675 110.3372 112.8948 109.1409 104.6331 107.4575 109.7008 111.7401 112.8107 110.2114 116.36 123.3803 120.2596 118.0066 121.4226 120.5691 119.6686 120.2175 120.1139 118.3545 118.7301 122.9154 121.1027 119.416 119.4813 118.0468 120.9935 120.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 26 26 9 9 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 27 27 12 12 28 28 1 1 13 13 14 14 29 29 2 2 2 3 3 3 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 22 23 8 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 6 4 6 4 5 4 5 13 14 13 14 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 15 27 15 27 16 28 16 28 1 17 1 17 17 29 17 29 16 32 16 32 15 32 15 32 -41.4381 81.1017 -163.3818 163.9274 -77.1644 42.6564 -67.2336 170.6991 56.1892 81.0629 -41.0044 -155.5143 -120.7241 117.5458 0.4903 93.122 -28.6082 -145.6636 8.0887 -176.9948 154.63 -30.4535 -1.6144 -176.3208 175.8723 1.166 -179.2123 0.7539 3.228 -176.8058 -50.6767 -172.1533 65.4265 70.2869 -51.1897 -173.6099 -172.8929 65.6305 -56.7897 -97.5822 146.4472 21.6128 25.6553 -90.3154 144.8502 140.8297 24.859 -99.9754 -179.9849 0.477 0.0479 -179.4903 -179.9018 0.0925 0.0631 -179.9426 179.8734 -0.0714 -0.5844 179.4708 -0.1561 179.8869 179.8496 -0.1074 -179.9619 0.1205 -0.0173 -179.9349 0.1328 -179.9496 -179.9102 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8205 LenP2D= 26563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00406 0.00555 0.00768 0.00852 0.01058 0.01331 0.01390 0.01449 0.01777 0.01970 0.02049 0.02074 0.02112 0.02118 0.02135 0.02154 0.02179 0.02726 0.04249 0.04370 0.04969 0.05341 0.05470 0.05500 0.05736 0.06008 0.06231 0.06341 0.09648 0.09729 0.11282 0.11900 0.12953 0.13297 0.13758 0.14826 0.15342 0.15977 0.15993 0.16000 0.16015 0.16490 0.20867 0.21635 0.21958 0.22019 0.22859 0.23353 0.23724 0.24337 0.24973 0.25386 0.26421 0.26970 0.27544 0.28711 0.30620 0.31533 0.31668 0.32281 0.32353 0.32628 0.32913 0.32982 0.33146 0.33187 0.33744 0.34471 0.34654 0.35004 0.35101 0.35906 0.37859 0.40265 0.40896 0.41608 0.41953 0.43126 0.44019 0.44306 0.45092 0.46142 0.46628 0.49707 0.51550 0.52087 0.60723 0.83423 0.91041 RFO step: Lambda=-5.80157840D-07. 1 2 3 0.00159417 0.00000153 0.00000000 0.00000148 0.00000032 0.00000032 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.45857 2.74662 1.90503 2.79534 1.86448 2.42297 2.81191 2.79005 2.65198 2.62717 2.68103 1.96408 2.92963 2.08953 2.09131 2.90577 2.09089 2.08995 2.09153 2.10706 2.09493 2.09411 2.69178 2.68692 2.65063 2.06879 2.66577 2.06129 2.65954 2.67338 2.07000 2.06542 1.87454 1.94663 2.05816 2.06239 2.14692 2.22396 2.02034 2.03421 2.00924 1.89747 1.86402 1.88735 1.91981 1.88228 2.01127 1.91878 1.88842 1.89031 1.88743 1.86183 2.11329 2.16673 2.00302 1.96976 1.85554 1.94664 1.90159 1.90353 1.88398 1.86558 1.91278 1.93209 1.91305 1.92782 1.91201 2.02873 2.16714 2.08731 2.07789 2.10360 2.10164 2.08317 2.08192 2.11800 2.06334 2.07807 2.14176 2.12763 2.07835 2.07718 2.04856 2.11239 2.12223 0.58596 2.66960 -1.56411 2.90737 -1.30392 0.80698 -1.60020 2.56315 0.53642 1.35764 -0.76219 -2.78893 -1.68594 2.45558 0.42856 1.64895 -0.49272 -2.51974 -0.25966 2.86457 2.68820 -0.47076 -0.20515 2.95441 2.82836 -0.29526 -3.09226 0.04789 0.15816 -2.98488 -1.44689 2.77948 0.72693 0.67842 -1.37839 2.85225 2.72991 0.67310 -1.37945 -1.29006 2.92141 0.81306 0.86673 -1.20499 2.96985 2.87809 0.80637 -1.30198 3.14105 0.01155 0.00083 -3.12867 -3.13333 0.02255 0.00678 -3.12052 3.13985 -0.00653 -0.01382 3.12298 -0.00921 3.14063 3.11779 -0.01555 3.14104 -0.00341 0.00428 -3.14017 0.00373 -3.13498 3.13708 -0.00164 0.00005 -0.00011 -0.00008 -0.00006 0.00004 -0.00004 -0.00002 0.00005 0.00010 -0.00001 -0.00012 -0.00008 -0.00004 -0.00003 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00020 0.00005 -0.00014 0.00014 0.00001 -0.00010 0.00011 -0.00002 0.00007 -0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00014 -0.00014 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00018 0.00006 0.00011 0.00006 -0.00004 -0.00001 0.00007 -0.00007 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 0.00000 0.00003 0.00006 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00001 -0.00005 0.00007 0.00001 0.00004 0.00005 -0.00009 0.00002 0.00007 -0.00013 0.00003 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 0.00007 0.00001 -0.00028 0.00024 0.00012 -0.00010 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00083 -0.00145 -0.00087 -0.00106 -0.00003 -0.00026 0.00008 -0.00011 -0.00034 0.00000 0.00017 -0.00006 0.00028 0.00001 -0.00004 -0.00008 -0.00014 0.00000 -0.00002 0.00010 0.00008 -0.00005 0.00001 0.00000 0.00006 -0.00005 -0.00009 -0.00003 -0.00007 0.00010 0.00015 0.00004 0.00009 -0.00002 -0.00007 0.00002 -0.00003 3.45875 2.74646 1.90494 2.79505 1.86454 2.42289 2.81179 2.79021 2.65217 2.62719 2.68077 1.96399 2.92949 2.08948 2.09136 2.90585 2.09080 2.08984 2.09148 2.10717 2.09497 2.09421 2.69177 2.68701 2.65068 2.06884 2.66583 2.06127 2.65962 2.67341 2.07001 2.06546 1.87358 1.94686 2.05782 2.06277 2.14695 2.22373 2.02047 2.03437 2.00952 1.89758 1.86387 1.88719 1.91981 1.88217 2.01105 1.91891 1.88833 1.89018 1.88752 1.86208 2.11371 2.16648 2.00285 1.96944 1.85516 1.94705 1.90173 1.90365 1.88401 1.86523 1.91305 1.93256 1.91325 1.92739 1.91185 2.02894 2.16697 2.08727 2.07804 2.10350 2.10158 2.08311 2.08204 2.11794 2.06338 2.07817 2.14163 2.12770 2.07835 2.07711 2.04858 2.11237 2.12223 0.58973 2.67311 -1.56058 2.91028 -1.30083 0.81035 -1.60088 2.56240 0.53581 1.35740 -0.76251 -2.78910 -1.68462 2.45713 0.42978 1.64977 -0.49167 -2.51901 -0.26089 2.86293 2.68738 -0.47198 -0.20608 2.95389 2.82811 -0.29511 -3.09238 0.04788 0.15736 -2.98557 -1.44834 2.77862 0.72589 0.67719 -1.37904 2.85142 2.72846 0.67223 -1.38050 -1.29009 2.92115 0.81314 0.86662 -1.20532 2.96985 2.87826 0.80631 -1.30169 3.14106 0.01151 0.00075 -3.12881 -3.13332 0.02253 0.00689 -3.12044 3.13980 -0.00652 -0.01381 3.12305 -0.00926 3.14054 3.11776 -0.01562 3.14115 -0.00325 0.00432 -3.14008 0.00371 -3.13505 3.13710 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000046 0.007183 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.633444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 15 10 30 11 31 9 7 8 9 9 12 26 10 18 19 11 20 21 22 23 24 25 13 14 15 27 16 28 17 17 29 32 1.8302 1.4534 1.0081 1.4792 0.9866 1.2822 1.488 1.4764 1.4034 1.3902 1.4187 1.0393 1.5503 1.1057 1.1067 1.5377 1.1065 1.106 1.1068 1.115 1.1086 1.1082 1.4244 1.4219 1.4027 1.0948 1.4107 1.0908 1.4074 1.4147 1.0954 1.093 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 11 7 7 8 9 9 12 5 5 5 10 10 18 5 5 5 11 11 20 4 4 5 2 2 2 7 7 22 3 3 3 8 8 24 6 6 13 12 12 15 12 12 16 1 1 13 14 14 17 15 15 16 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 31 8 9 9 12 26 26 10 18 19 18 19 19 11 20 21 20 21 21 5 6 6 7 22 23 22 23 23 8 24 25 24 25 25 13 14 14 15 27 27 16 28 28 13 17 17 17 29 29 16 32 32 107.4032 111.5338 117.9241 118.166 123.0093 127.4234 115.757 116.5519 115.1208 108.717 106.8003 108.137 109.9973 107.8468 115.2372 109.9379 108.1985 108.3065 108.1415 106.6749 121.0824 124.1447 114.7647 112.8592 106.3145 111.534 108.9531 109.0642 107.9444 106.8896 109.5944 110.7005 109.6099 110.456 109.55 116.2379 124.1678 119.5942 119.0542 120.5272 120.4149 119.3571 119.285 121.3527 118.2208 119.0647 122.7139 121.9042 119.0807 119.0134 117.3738 121.0309 121.5951 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 30 30 30 31 31 31 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 26 26 9 9 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 27 27 12 12 28 28 1 1 13 13 14 14 29 2 2 2 3 3 3 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 22 23 8 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 6 4 6 4 5 4 5 13 14 13 14 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 15 27 15 27 16 28 16 28 1 17 1 17 17 29 17 29 16 32 16 32 15 32 15 33.5731 152.9569 -89.6169 166.5803 -74.7091 46.2368 -91.6845 146.8579 30.7344 77.7871 -43.6705 -159.7941 -96.597 140.6945 24.5548 94.478 -28.2305 -144.3703 -14.8772 164.1277 154.0226 -26.9725 -11.7544 169.2753 162.0529 -16.9174 -177.1735 2.7441 9.0616 -171.0207 -82.901 159.2527 41.6503 38.8706 -78.9757 163.4218 156.4123 38.566 -79.0365 -73.9149 167.3846 46.5849 49.6599 -69.0406 170.1598 164.9024 46.2019 -74.5977 179.9691 0.6618 0.0475 -179.2598 -179.5263 1.2922 0.3887 -178.7928 179.9003 -0.3743 -0.7916 178.9338 -0.5279 179.9451 178.6361 -0.8908 179.9685 -0.1953 0.2452 -179.9185 0.214 -179.6213 179.7413 -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 = -0.0001|-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|-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 0 0 243.58229999999986 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.740553 0.000000 6.086137 5.664506 0.000000 6.890469 2.832781 4.755558 0.000000 7.480474 2.942795 3.201107 2.303648 0.000000 5.097041 4.121542 2.888473 2.324404 2.413824 0.000000 8.837757 2.471387 4.584369 2.683799 1.487803 3.741752 0.000000 7.537321 3.622615 2.362712 3.617595 1.485771 2.899082 2.519846 0.000000 6.430937 3.016180 3.539512 1.227307 1.432190 1.408529 2.457787 2.539038 0.000000 9.437743 1.426260 5.449646 3.280080 2.547734 4.480840 1.539537 3.163771 3.242992 0.000000 7.367994 5.105040 1.447817 4.528678 2.477418 3.314805 3.597121 1.536873 3.368541 4.558732 0.000000 3.995987 4.989374 3.943680 2.905878 3.766804 1.426091 4.968924 4.307196 2.512383 5.606155 4.634190 0.000000 2.688199 6.194905 4.002919 4.300553 4.812774 2.412809 6.150714 5.019786 3.746748 6.793840 5.055820 1.413469 0.000000 4.508301 5.066683 5.267436 2.789393 4.425754 2.494735 5.332503 5.273341 3.005042 5.859160 5.782200 1.407542 2.446259 0.000000 1.731972 7.216973 5.352378 5.235833 6.096296 3.684317 7.362262 6.390905 4.911354 7.950791 6.438370 2.404677 1.391779 2.776331 0.000000 3.989039 6.305201 6.344661 4.127292 5.812880 3.752293 6.718052 6.597570 4.397000 7.194330 7.021192 2.422492 2.810031 1.394390 2.396094 0.000000 2.695730 7.299658 6.402265 5.204884 6.549333 4.239019 7.640198 7.098227 5.209006 8.159298 7.324155 2.814421 2.447781 2.433368 1.394651 1.400024 0.000000 8.930932 2.827710 5.237391 2.340611 2.114927 3.941697 1.120141 3.444554 2.569905 2.186217 4.353461 4.974473 6.263883 5.082304 7.363819 6.420780 7.467270 0.000000 9.567043 3.417566 4.745725 3.698456 2.115666 4.504546 1.111918 2.736104 3.349590 2.189644 3.511764 5.809898 6.901983 6.281144 8.167016 7.669705 8.534941 1.787448 0.000000 6.964870 3.613478 2.361102 3.793718 2.167237 2.719704 3.265795 1.118754 2.703707 3.543502 2.179539 3.984734 4.554221 5.020276 5.893092 6.262519 6.655523 4.154711 3.694322 0.000000 8.595511 3.620274 3.243748 4.307244 2.143229 3.955212 2.538537 1.112439 3.393817 2.867773 2.179971 5.354048 6.096004 6.240247 7.458547 7.583238 8.138522 3.624206 2.474058 1.775524 0.000000 10.421226 2.063987 6.482342 3.947003 3.487361 5.459529 2.186629 4.186964 4.142755 1.107336 5.501606 6.523323 7.772443 6.624078 8.883198 7.927719 8.986872 2.470952 2.570823 4.637626 3.783794 0.000000 9.670181 1.990165 5.308112 4.092588 2.902839 4.829094 2.217911 2.967351 3.789550 1.106252 4.391959 6.034009 7.081472 6.471552 8.297387 7.802434 8.646348 3.128778 2.551751 3.231131 2.368448 1.803696 0.000000 8.153089 5.774579 2.067938 5.551797 3.379371 4.368646 4.273795 2.200059 4.407142 5.093877 1.104763 5.670170 5.983031 6.853442 7.358889 8.076857 8.318740 5.133949 3.974570 2.746502 2.363719 5.982301 4.725670 0.000000 7.593802 5.425456 2.096160 4.443262 2.543378 3.486519 3.526904 2.213074 3.406294 4.772644 1.104388 4.750942 5.263512 5.787072 6.599916 7.025963 7.398181 4.065631 3.318984 3.059502 2.824628 5.603694 4.811474 1.811965 0.000000 5.057436 4.656389 1.896523 3.235312 2.579876 1.042371 4.051843 2.533971 2.121819 4.836454 2.603228 2.102662 2.532042 3.393736 3.918927 4.524825 4.756520 4.454540 4.627383 2.293594 3.635292 5.876198 4.984568 3.591667 2.942397 0.000000 2.829343 6.500370 3.315332 4.842237 4.844365 2.637156 6.282727 4.744066 4.045489 6.960435 4.558253 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-36.3600 -25.9600 -20.9477 3.5416 -38.3245 -8.6504 -5683.3350 -1573.4533 -340.5429 -525.7175 -5.0266 -403.1360 -38.2038 27.5784 36.1602 -1235.6219 -1100.2477 -365.9669 49.2796 43.9160 -148.3628 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 0 0 243.58229999999986 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.644768 0.000000 6.004070 6.339826 0.000000 7.089951 2.727019 4.659031 0.000000 7.473589 3.272107 3.079538 2.339092 0.000000 5.189474 4.724403 2.780898 2.361730 2.353025 0.000000 8.884909 2.503310 4.309365 2.793275 1.488000 3.704867 0.000000 7.410891 4.426826 2.423671 3.663055 1.476433 2.850439 2.540009 0.000000 6.529532 3.374207 3.408408 1.282182 1.403367 1.390237 2.480921 2.531169 0.000000 9.687077 1.453448 5.571633 3.172343 2.564407 4.580279 1.550293 3.439686 3.264080 0.000000 7.347926 5.716292 1.479229 4.676786 2.545623 3.393167 3.476473 1.537666 3.459077 4.687687 0.000000 4.114350 5.563833 3.816420 2.981220 3.712392 1.418738 4.984620 4.198613 2.518494 5.695963 4.688943 0.000000 2.782964 6.923366 3.870971 4.381140 4.733038 2.414266 6.118250 4.868874 3.747078 6.928167 5.042262 1.424427 0.000000 4.637946 5.436679 5.163637 2.908460 4.438487 2.510049 5.468704 5.206485 3.063470 5.924668 5.902569 1.421859 2.459901 0.000000 1.830196 7.931375 5.227619 5.355148 6.045543 3.702955 7.386789 6.239160 4.943977 8.100738 6.437260 2.436597 1.402651 2.807816 0.000000 4.103804 6.707659 6.235233 4.270729 5.831235 3.774322 6.878470 6.508139 4.468216 7.286209 7.126202 2.445060 2.816925 1.410664 2.411002 0.000000 2.798733 7.879448 6.293898 5.353809 6.545894 4.272052 7.753403 6.979976 5.276035 8.296309 7.386250 2.855676 2.466141 2.469965 1.407370 1.414689 0.000000 9.008531 2.598794 4.711391 2.645601 2.119608 3.891826 1.105731 3.392454 2.651283 2.166398 4.094329 5.055034 6.250529 5.391500 7.454183 6.775151 7.720337 0.000000 9.466728 3.412470 4.299744 3.850604 2.095423 4.390416 1.106673 2.587416 3.348957 2.191247 3.193862 5.757713 6.755918 6.401294 8.088495 7.809824 8.587575 1.788132 0.000000 6.730237 4.818854 2.557537 3.816809 2.125607 2.637382 3.381145 1.106451 2.676778 4.015978 2.158111 3.776265 4.307466 4.821065 5.617789 6.018567 6.387214 4.218697 3.610533 0.000000 8.426746 4.379087 3.365230 4.296614 2.103072 3.880114 2.581332 1.105955 3.344838 3.159354 2.155588 5.206872 5.914095 6.117447 7.263134 7.433013 7.963752 3.613307 2.360417 1.774717 0.000000 10.753774 2.059436 6.344208 4.165766 3.465198 5.610164 2.177840 4.210168 4.290221 1.106790 5.310785 6.762880 7.987136 6.986312 9.178639 8.347823 9.377561 2.619093 2.389748 4.899358 3.736896 0.000000 9.533673 2.132009 5.500349 3.578742 2.699434 4.612935 2.185375 3.161404 3.459972 1.115010 4.565240 5.710207 6.847655 6.024765 8.019364 7.349574 8.276817 3.072320 2.651945 3.529465 2.699030 1.796846 0.000000 7.801536 6.499433 2.125316 5.663011 3.470412 4.302256 4.304630 2.176600 4.438243 5.356888 1.108588 5.521546 5.711938 6.782235 7.072468 7.952273 8.109245 5.036707 3.869041 2.550378 2.399320 5.895449 5.067998 0.000000 8.072088 5.707238 2.138925 4.846208 2.735113 3.919202 3.262633 2.187114 3.757844 4.638117 1.108156 5.257913 5.718669 6.385372 7.110016 7.655323 7.999988 3.702108 2.763141 3.081382 2.598596 5.099205 4.738355 1.810843 0.000000 5.141658 5.371169 1.772556 3.233249 2.474131 1.039345 3.901316 2.505739 2.066109 4.970033 2.623242 2.100318 2.542882 3.406111 3.940158 4.542971 4.788409 4.181890 4.345531 2.336948 3.607761 5.929353 4.946916 3.484917 3.235967 0.000000 2.900478 7.315540 3.173091 4.895674 4.722367 2.628503 6.168510 4.564560 4.015655 7.103930 4.468050 2.193555 1.094758 3.456354 2.172719 3.911538 3.451626 6.395471 6.644760 4.002373 5.610906 8.123001 6.966024 5.010543 5.203641 2.304547 0.000000 5.728496 4.564993 5.526627 2.194739 4.164011 2.761294 4.948951 5.168233 2.781401 5.240396 6.034785 2.174583 3.444587 1.090790 3.898437 2.186555 3.460817 4.786315 5.968022 4.924097 5.972727 6.264279 5.447013 6.970395 6.408785 3.776094 4.354646 0.000000 4.967251 6.936591 7.241828 4.705152 6.541046 4.668576 7.444439 7.340513 5.151844 7.702904 8.057034 3.434422 3.912317 2.166093 3.405581 1.095395 2.168971 7.267698 8.439466 6.882964 8.210229 8.731542 7.814083 8.911654 8.540577 5.516026 5.006930 2.510789 0.000000 8.736897 1.008100 5.821661 1.764677 2.875594 3.913378 2.496514 4.167971 2.604540 2.001313 5.417518 4.644453 6.032692 4.454759 6.997022 5.729544 6.910546 2.455510 3.564606 4.465794 4.370735 2.853364 2.582957 6.290530 5.475849 4.661489 6.496522 3.573247 5.975756 0.000000 6.179395 7.126242 0.986641 5.397862 3.882745 3.536686 4.980030 3.296905 4.199735 6.344125 2.057419 4.441896 4.324824 5.791522 5.598845 6.782971 6.732106 5.261783 4.859005 3.525026 4.156254 7.047118 6.353842 2.515062 2.363783 2.531311 3.532543 6.204401 7.803738 6.605722 0.000000 2.935788 8.853473 7.312478 6.370656 7.635414 5.364598 8.829258 8.057715 6.355712 9.333779 8.444212 3.948626 3.453572 3.463963 2.182016 2.194564 1.092976 8.773997 9.675478 7.433563 9.034971 10.414548 9.306239 9.139479 9.066289 5.857715 4.348491 4.370917 2.518740 7.883760 7.705466 0.000000 0.7063628 0.2006219 0.1599135 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8156 LenP2D= 26354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1221.99351412156 -1221.95287469408 0.040639427474 -1222.24650356933 -0.293628875245 -1222.25461729285 -0.008113723520 -1222.34516596544 -0.090548672593 -1222.34836717843 -0.003201212987 -1222.34857753762 -0.000210359195 -1222.34861939543 -0.000041857801 -1222.34862418846 -0.000004793039 -1222.34873680794 -0.000112619479 -1222.34873706321 -0.000000255262 -1222.34873699347 0.000000069734 -1222.34873717113 -0.000000177655 -1222.34873718162 -0.000000010490 -1222.34873718242 -0.000000000804 -1222.34873718247 -0.000000000050 -1222.34873718247 0.000000000006 -1222.34873718 17 1.218054985901e+03 -5.529238874096e+03 1.761563915906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69287593e+00 1.39191855e+00 -1.05357400e+00 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 17 8 8 8 7 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 0.029581386 0.032742020 0.007875674 0.021173813 -0.010408551 0.014022196 0.024082107 0.002357321 0.005374916 0.008630372 -0.064489500 -0.011872487 0.002717593 -0.005995388 0.018136140 -0.005694455 0.000395215 0.001231902 -0.001716009 -0.001753174 -0.016039980 -0.004435434 -0.000253385 -0.006266776 -0.009775370 0.063015733 0.004245613 -0.007099592 0.001646165 0.001707361 -0.009739707 0.005718944 0.007718944 -0.017911737 0.007341181 0.001902081 -0.004257401 -0.003422461 -0.001147718 -0.009535015 -0.015378942 -0.003494963 -0.013873178 -0.014270161 -0.003773481 0.005245572 -0.005604777 -0.000803476 0.006889343 -0.006664716 -0.000754119 -0.001247786 0.006917547 0.007612531 0.001561932 -0.000579280 0.002386377 -0.002763353 0.000765511 -0.006880307 0.004412343 -0.003536603 -0.004649760 -0.007457979 0.003196914 -0.005603038 -0.004865567 0.001794351 -0.004840953 -0.005571564 -0.000478090 -0.000798465 -0.005752851 -0.005146616 0.000314357 -0.003202884 -0.005126655 -0.002481665 -0.001839496 0.003942677 0.000961431 0.002317109 0.005264940 0.001096935 0.000854619 -0.002420229 -0.000402415 0.000154995 0.002256177 -0.000890389 0.004736627 0.007915749 -0.004186924 0.004381566 0.000258084 0.000300460 0.064489500 0.012422543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1222.37049652299 -1222.37058406611 -0.000087543122 -1222.37058401332 0.000000052793 -1222.37068090360 -0.000096890285 -1222.37067979012 0.000001113485 -1222.37068141217 -0.000001622055 -1222.37068139027 0.000000021904 -1222.37068145245 -0.000000062187 -1222.37068145257 -0.000000000115 -1222.37068145266 -0.000000000087 -1222.37068145266 -0.000000000002 -1222.37068145 11 1.217461205563e+03 -5.493004605379e+03 1.743609181901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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57.383815 57.393576 57.397565 57.382450 80.072004 80.072268 105.850593 105.849532 105.845161 561.919746 1.217461205563D+03 PT5059.500S 2018-02-15T23:20:35.000+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 30 31 32 Cl O O O N 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 -0.035463 -0.435334 -0.480888 -0.308408 -0.165416 -0.523950 -0.468531 -0.402178 0.292298 -0.277410 -0.307295 0.491325 -0.461816 -0.344029 -0.082298 -0.198655 -0.261365 0.262872 0.214214 0.267233 0.224393 0.198667 0.192715 0.210228 0.228034 0.382243 0.258591 0.311608 0.231191 0.369342 0.363392 0.254691 0.00000 -14.03534 -10.03675 -9.98731 -9.96739 -9.96510 -9.96230 -9.94429 -9.93605 -9.91696 -9.91309 -9.91152 -9.90134 -9.17730 -7.00299 -6.98935 -6.98908 -0.97677 -0.96899 -0.89355 -0.87524 -0.85696 -0.80132 -0.75234 -0.72225 -0.69650 -0.67175 -0.65920 -0.61200 -0.59067 -0.56373 -0.55465 -0.52187 -0.50591 -0.49499 -0.48170 -0.45680 -0.44567 -0.43998 -0.42211 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0.33430 0.92223 0.12987 0.45615 0.35136 0.35209 0.59801 -0.34168 -0.02846 0.42344 -0.36061 0.40607 0.32899 0.90748 -2.14307 -1.74834 -0.49664 -1.35093 1.66913 -0.55564 -0.23355 -0.83902 -0.09616 -0.27411 0.07864 -0.11379 -0.67632 0.54601 -0.06999 0.15587 0.14706 -0.24533 -0.02730 -0.01915 0.16798 0.11119 -0.01064 -0.08696 -0.79656 -0.29768 0.86750 1.09274 -0.40087 0.38496 0.88467 -0.44954 0.02290 1.31356 0.07590 -0.54551 -0.00949 -0.38748 -0.13869 -0.19322 2.97603 1.07744 -0.28216 0.76734 -0.53917 -1.97398 1.61840 -1.70811 -0.52918 1.04204 -0.05501 0.17516 -0.00068 0.00180 -0.07575 0.07476 -0.26284 -0.07573 0.01663 0.00233 -0.00098 -0.11146 -0.13519 -0.03824 0.02072 -0.01930 0.02061 0.07727 -0.02229 -0.02843 -0.00532 0.00195 0.00500 -0.05382 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97453 1.01047 1.08620 0.93068 1.79473 1.79041 1.80247 0.22798 0.22832 0.22797 0.82070 0.76565 0.91290 0.81562 0.73635 0.98681 1.13231 0.85954 0.94220 0.89985 1.06341 1.06460 1.32173 0.26333 0.37680 0.52335 1.13228 0.85963 0.93495 0.90952 1.04881 1.22184 1.18530 0.35043 0.46272 0.40081 1.13245 0.85929 0.95958 0.88049 1.29124 1.01142 1.09698 0.46817 0.21974 0.43160 1.15916 0.83114 0.81436 0.69460 0.94027 0.98737 1.15644 0.07160 0.13914 0.36999 1.15908 0.83113 0.81666 0.76585 0.95469 1.02393 1.16030 0.11432 0.20201 0.47346 1.17435 0.81422 0.73648 0.63647 0.80620 0.89981 0.92235 0.12140 0.15508 0.17188 1.17429 0.81425 0.73311 0.64107 0.96961 0.79425 0.88291 0.25731 0.03973 0.13162 1.17445 0.81439 0.78861 0.15514 0.85432 0.85725 0.78785 0.07807 0.03283 0.15784 1.17442 0.81429 0.74330 0.58887 0.89321 0.77603 0.91012 0.14932 0.08011 0.14035 1.17446 0.81424 0.74890 0.60035 0.71141 0.92827 0.93051 0.04832 0.13357 0.17118 1.17441 0.81411 0.76790 0.30691 0.81783 0.94889 0.79850 -0.08608 -0.21542 0.19964 1.17430 0.81407 0.74417 0.55243 0.89881 0.93091 0.81273 0.06023 0.20504 0.25211 1.17434 0.81411 0.75133 0.54777 0.93435 0.92240 0.77283 0.05174 0.14438 0.23560 1.17452 0.81396 0.75251 0.62981 0.87036 0.82989 0.82789 -0.05701 -0.05338 0.24817 1.17442 0.81412 0.75677 0.53075 0.91666 0.93598 0.74841 -0.04265 0.11024 0.24589 1.17436 0.81414 0.75113 0.52575 0.94621 0.88775 0.78941 0.17349 -0.03585 0.23994 0.50796 0.22419 0.51489 0.29054 0.50866 0.22723 0.51171 0.25607 0.51551 0.28104 0.51306 0.31289 0.51331 0.27179 0.51270 0.27482 0.46751 0.13315 0.51134 0.22925 0.50531 0.18303 0.51476 0.25455 0.45790 0.16750 0.48137 0.14163 0.51153 0.23292 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 31 32 Cl O O O N 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 -0.079644 -0.447106 -0.506295 -0.350964 -0.164064 -0.501414 -0.438254 -0.438154 0.299254 -0.270035 -0.261233 0.473310 -0.444791 -0.348838 -0.036709 -0.190601 -0.266336 0.267851 0.194571 0.264112 0.232214 0.203454 0.174055 0.214900 0.212481 0.399333 0.259406 0.311658 0.230690 0.374596 0.376999 0.255551 0.00000 -1.46689843e+00 2.64064354e+00 -5.24173558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7285 6.7118 -1.3323 7.7927 -105.1054 -111.6115 -108.0377 -30.5923 3.1949 -2.8769 3.1461 -3.3600 0.2139 -30.5923 3.1949 -2.8769 -131.6753 52.5179 -11.2117 7.6340 5.9068 -9.4934 -37.3292 3.8939 -31.4910 -8.4691 -5918.4981 -1997.7733 -218.7333 -839.7292 36.2802 -779.5435 14.4035 4.5096 45.5305 -1479.9443 -1078.9091 -348.6082 44.3581 56.6845 -172.2523 0 -1222.3706815 8.017E-9 4.814E-5 2.3390722,-2.4980706,0.1589984,-22.7446205,2.3753222,-2.1389041 C01 [X(C11H15Cl1N2O3)] -1.4668984 2.6406435 -0.5241736 @ 0.000031027 0.000040141 -0.000002043 -0.000033207 -0.000034920 -0.000025857 -0.000064565 -0.000139915 0.000066671 0.000110926 0.000048619 -0.000010723 -0.000010119 -0.000049049 -0.000057206 0.000000743 0.000033302 -0.000077203 0.000008370 -0.000025395 0.000033801 -0.000069106 0.000022569 0.000076240 0.000009581 -0.000097136 0.000040572 0.000095294 0.000016127 -0.000067627 0.000127819 0.000102350 -0.000034530 -0.000124939 0.000112516 0.000010127 0.000011862 -0.000058564 -0.000003361 -0.000071947 -0.000047946 -0.000012717 0.000014569 0.000023303 0.000004712 0.000003263 -0.000003938 -0.000002815 0.000006966 -0.000032273 -0.000004732 -0.000004186 0.000027771 0.000023855 -0.000004642 0.000015260 0.000000319 -0.000012435 0.000031014 -0.000027739 0.000031970 -0.000015556 -0.000029772 0.000009033 -0.000017441 0.000007007 -0.000009854 0.000017307 0.000034670 -0.000029270 0.000022374 -0.000012301 -0.000064670 -0.000061014 0.000022784 0.000086768 -0.000068240 0.000005480 -0.000006514 0.000010711 -0.000004015 0.000006545 -0.000003820 0.000008491 0.000002815 -0.000009173 0.000002198 -0.000097294 0.000087503 0.000036023 0.000034476 0.000059270 -0.000004878 0.000010720 -0.000005757 0.000004569 243.58229999999986 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000252581 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25011.inp" -scrdir="/scratch/" chk=000252581-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 000252581 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 35 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 0 2 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 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| 0.000231 0.000063 0.016914 0.004617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.222520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.5635905451 208 480 208 68 68 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 32 32 32 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 0 0 243.58229999999986 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.644768 0.000000 6.004069 6.339825 0.000000 7.089951 2.727019 4.659031 0.000000 7.473589 3.272106 3.079538 2.339091 0.000000 5.189473 4.724403 2.780898 2.361730 2.353025 0.000000 8.884909 2.503310 4.309365 2.793274 1.488000 3.704867 0.000000 7.410891 4.426825 2.423672 3.663055 1.476432 2.850440 2.540009 0.000000 6.529531 3.374207 3.408408 1.282181 1.403367 1.390237 2.480920 2.531168 0.000000 9.687077 1.453447 5.571633 3.172343 2.564407 4.580279 1.550293 3.439686 3.264080 0.000000 7.347925 5.716291 1.479229 4.676785 2.545623 3.393167 3.476473 1.537666 3.459076 4.687687 0.000000 4.114349 5.563834 3.816420 2.981221 3.712392 1.418738 4.984621 4.198613 2.518495 5.695963 4.688943 0.000000 2.782964 6.923365 3.870970 4.381139 4.733038 2.414266 6.118250 4.868873 3.747078 6.928167 5.042262 1.424427 0.000000 4.637946 5.436680 5.163637 2.908461 4.438487 2.510049 5.468705 5.206486 3.063471 5.924669 5.902569 1.421859 2.459901 0.000000 1.830196 7.931375 5.227618 5.355148 6.045543 3.702955 7.386789 6.239160 4.943977 8.100737 6.437260 2.436597 1.402651 2.807816 0.000000 4.103804 6.707659 6.235233 4.270730 5.831235 3.774322 6.878470 6.508139 4.468216 7.286208 7.126202 2.445059 2.816925 1.410664 2.411002 0.000000 2.798733 7.879448 6.293897 5.353810 6.545894 4.272052 7.753404 6.979976 5.276035 8.296309 7.386250 2.855676 2.466141 2.469964 1.407371 1.414689 0.000000 9.008531 2.598793 4.711391 2.645600 2.119608 3.891826 1.105730 3.392453 2.651284 2.166397 4.094329 5.055034 6.250529 5.391501 7.454184 6.775151 7.720338 0.000000 9.466728 3.412468 4.299744 3.850603 2.095422 4.390415 1.106672 2.587415 3.348956 2.191247 3.193862 5.757713 6.755918 6.401294 8.088494 7.809823 8.587574 1.788132 0.000000 6.730237 4.818853 2.557536 3.816809 2.125607 2.637382 3.381145 1.106451 2.676778 4.015978 2.158110 3.776265 4.307465 4.821065 5.617788 6.018567 6.387214 4.218697 3.610532 0.000000 8.426745 4.379087 3.365230 4.296614 2.103072 3.880114 2.581332 1.105954 3.344838 3.159355 2.155588 5.206873 5.914094 6.117447 7.263133 7.433013 7.963752 3.613307 2.360417 1.774717 0.000000 10.753773 2.059436 6.344208 4.165765 3.465197 5.610164 2.177840 4.210167 4.290220 1.106790 5.310784 6.762880 7.987135 6.986312 9.178639 8.347822 9.377561 2.619092 2.389747 4.899358 3.736895 0.000000 9.533673 2.132008 5.500349 3.578743 2.699434 4.612936 2.185376 3.161405 3.459972 1.115010 4.565240 5.710208 6.847655 6.024766 8.019364 7.349574 8.276818 3.072320 2.651945 3.529465 2.699031 1.796846 0.000000 7.801536 6.499433 2.125316 5.663011 3.470412 4.302257 4.304631 2.176600 4.438243 5.356888 1.108588 5.521546 5.711938 6.782236 7.072468 7.952273 8.109246 5.036707 3.869042 2.550378 2.399319 5.895449 5.067999 0.000000 8.072088 5.707238 2.138926 4.846208 2.735114 3.919203 3.262633 2.187114 3.757845 4.638118 1.108157 5.257914 5.718670 6.385373 7.110016 7.655323 7.999989 3.702109 2.763142 3.081382 2.598596 5.099205 4.738356 1.810844 0.000000 5.141657 5.371169 1.772556 3.233249 2.474131 1.039345 3.901316 2.505740 2.066109 4.970034 2.623242 2.100318 2.542882 3.406111 3.940158 4.542971 4.788409 4.181891 4.345531 2.336948 3.607761 5.929353 4.946917 3.484918 3.235967 0.000000 2.900478 7.315540 3.173091 4.895675 4.722368 2.628503 6.168510 4.564561 4.015655 7.103931 4.468050 2.193555 1.094758 3.456354 2.172719 3.911538 3.451626 6.395471 6.644760 4.002372 5.610906 8.123001 6.966025 5.010543 5.203642 2.304547 0.000000 5.728495 4.564994 5.526627 2.194740 4.164011 2.761294 4.948951 5.168233 2.781401 5.240396 6.034785 2.174583 3.444586 1.090790 3.898437 2.186554 3.460817 4.786315 5.968022 4.924097 5.972727 6.264279 5.447013 6.970396 6.408786 3.776095 4.354646 0.000000 4.967251 6.936591 7.241828 4.705152 6.541046 4.668576 7.444439 7.340513 5.151844 7.702904 8.057033 3.434422 3.912317 2.166092 3.405581 1.095394 2.168970 7.267699 8.439465 6.882963 8.210229 8.731542 7.814083 8.911653 8.540577 5.516026 5.006929 2.510789 0.000000 8.736897 1.008101 5.821661 1.764677 2.875593 3.913377 2.496514 4.167970 2.604540 2.001313 5.417518 4.644453 6.032691 4.454759 6.997022 5.729543 6.910546 2.455509 3.564606 4.465794 4.370735 2.853365 2.582957 6.290530 5.475849 4.661489 6.496522 3.573247 5.975755 0.000000 6.179394 7.126242 0.986642 5.397862 3.882746 3.536687 4.980031 3.296906 4.199736 6.344126 2.057419 4.441897 4.324824 5.791523 5.598845 6.782972 6.732107 5.261784 4.859005 3.525026 4.156255 7.047119 6.353843 2.515063 2.363784 2.531312 3.532543 6.204401 7.803738 6.605722 0.000000 2.935787 8.853473 7.312477 6.370656 7.635413 5.364598 8.829258 8.057715 6.355712 9.333778 8.444211 3.948625 3.453572 3.463962 2.182016 2.194564 1.092975 8.773997 9.675477 7.433562 9.034970 10.414548 9.306239 9.139479 9.066289 5.857714 4.348491 4.370916 2.518740 7.883759 7.705466 0.000000 C11H15ClN2O3 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 0 0 243.58229999999986 AuxInfo=1/0/N:16,17,14,7,8,10,11,13,15,12,9,1,6,5,2,3,4/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,17.1/rA:32ClOOO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s4s5s6;s2s7;s3s8;s6;s12;s12;s1s13;s14;s15s16;s7;s7;s8;s8;s10;s10;s11;s11;s6;s13;s14;s16;s2;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7063630 0.2006219 0.1599135 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= 9316 NPrTT= 46761 LenC2= 8156 LenP2D= 26354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1222.03082268291 -1221.95004238398 0.080780298928 -1222.25948078545 -0.309438401472 -1222.24705743436 0.012423351091 -1222.34246141497 -0.095403980605 -1222.36971382846 -0.027252413494 -1222.37034057971 -0.000626751251 -1222.37046177917 -0.000121199458 -1222.37046923551 -0.000007456338 -1222.37070144637 -0.000232210865 -1222.37070109087 0.000000355506 -1222.37070182461 -0.000000733741 -1222.37070196090 -0.000000136289 -1222.37070199186 -0.000000030963 -1222.37070199436 -0.000000002504 -1222.37070199456 -0.000000000200 -1222.37070199457 -0.000000000007 -1222.37070199454 0.000000000030 -1222.37070199 18 1.217461218907e+03 -5.493004568293e+03 1.743609056847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 3.97D+02 1.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 9.62D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 4.11D-01 8.59D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 1.87D-04 1.32D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 3.53D-08 1.81D-05. 5 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 3.24D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 7.29D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.460 -2.334 165.544 1.662 4.068 82.597 373.426 3.543 315.550 8.843 15.803 129.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1996.400S 2018-02-15T23:29:03.000+01:00 -100.69825 -18.81188 -18.74494 -18.71818 -14.04252 -14.03535 -10.03677 -9.98731 -9.96740 -9.96509 -9.96230 -9.94429 -9.93605 -9.91696 -9.91309 -9.91152 -9.90134 -9.17730 -7.00298 -6.98935 -6.98907 -0.97677 -0.96899 -0.89355 -0.87525 -0.85696 -0.80132 -0.75235 -0.72225 -0.69650 -0.67175 -0.65920 -0.61200 -0.59067 -0.56373 -0.55466 -0.52187 -0.50592 -0.49500 -0.48170 -0.45680 -0.44567 -0.43998 -0.42211 -0.41438 -0.40401 -0.39443 -0.39325 -0.38490 -0.38049 -0.37568 -0.37052 -0.34801 -0.34483 -0.33918 -0.33361 -0.32557 -0.31543 -0.29784 -0.27407 -0.26569 -0.26515 -0.26266 -0.23331 -0.22076 -0.20686 -0.19706 -0.18701 -0.04937 -0.04207 -0.01335 -0.00512 0.00069 0.05392 0.06642 0.07408 0.08351 0.09249 0.09856 0.10154 0.10497 0.11299 0.11970 0.12849 0.13981 0.14245 0.15099 0.15678 0.15723 0.16812 0.17761 0.18082 0.19855 0.20641 0.21519 0.22753 0.23380 0.23959 0.24816 0.26122 0.27266 0.27406 0.27938 0.28890 0.29145 0.29347 0.30168 0.31310 0.32206 0.32786 0.33253 0.33932 0.35126 0.35876 0.36314 0.37679 0.37841 0.38348 0.38489 0.39933 0.40762 0.41162 0.41760 0.42406 0.42946 0.44661 0.44722 0.46789 0.47499 0.49134 0.50522 0.51514 0.55247 0.58853 0.60630 0.61690 0.62731 0.63380 0.64463 0.65470 0.67237 0.68300 0.69402 0.70184 0.71109 0.73574 0.77090 0.78258 0.78656 0.80848 0.82261 0.82691 0.84995 0.86394 0.88465 0.89575 0.90995 0.92518 0.93794 0.95665 0.96317 0.97038 0.99413 1.01067 1.02316 1.05131 1.05895 1.06241 1.07412 1.09488 1.11384 1.12892 1.14196 1.14646 1.18754 1.19960 1.22904 1.28043 1.29973 1.33974 1.39681 1.43513 1.47255 1.49928 1.66169 1.69333 1.73084 5.87928 5.91195 5.91469 8.81203 22.27326 22.39497 22.44790 22.48596 22.52738 22.56012 22.56911 22.61278 22.63923 22.67979 22.76975 31.49796 31.53937 41.43539 41.53530 41.56177 217.71356 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 31 32 Cl O O O N 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 -0.079630 -0.447100 -0.506315 -0.350937 -0.163839 -0.501308 -0.438008 -0.438218 0.298813 -0.270092 -0.261139 0.473362 -0.444765 -0.348910 -0.036697 -0.190641 -0.266309 0.267789 0.194538 0.264126 0.232247 0.203459 0.174062 0.214882 0.212448 0.399341 0.259413 0.311607 0.230691 0.374588 0.376993 0.255547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N C C C C C C C C C C C -0.079630 -0.072512 -0.129322 -0.350937 -0.163839 -0.101966 0.024319 0.058155 0.298813 0.107429 0.166191 0.473362 -0.185352 -0.037303 -0.036697 0.040051 -0.010762 0.00000 -8.26908312e-01 2.93688266e+00 -2.99593351e-01 2.34459722e+02 -2.33432075e+00 1.65544427e+02 1.66175106e+00 4.06807379e+00 8.25971173e+01 -0.0016 -0.0015 0.0019 0.5495 6.1443 9.9659 26.7174 50.6541 51.6733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4607 50.6414 51.6327 68.0253 74.5929 114.6235 148.5756 151.3189 169.8663 183.9106 224.3057 241.6355 247.9901 275.6178 293.4888 325.0272 361.0301 380.9996 417.8379 435.0145 440.1919 480.6093 507.5331 566.2667 606.9050 618.3614 674.9306 683.8642 692.1682 713.6214 786.8425 805.7138 818.8969 842.1131 856.2940 862.2203 906.7513 908.2416 954.1925 957.5228 978.0039 988.7484 1011.5468 1039.3869 1044.3243 1066.8966 1071.4897 1094.7019 1106.9466 1158.3015 1175.6580 1197.1062 1211.3079 1226.2158 1258.6027 1268.0614 1293.2130 1313.9265 1342.9681 1351.6072 1366.3124 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