Gaussian 09 GINC-KIMIK2071 CBGUSER 000250489 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29267.inp" -scrdir="/scratch/" chk=000250489.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 000250489 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 4 12 12 4 7 9 6 6 8 10 18 8 19 20 21 22 23 24 25 26 12 13 14 15 27 16 28 17 29 17 30 31 1.4092 1.3915 1.2057 1.406 1.4036 1.489 1.3963 1.4022 1.4051 1.4935 1.0873 1.3963 1.0899 1.0883 1.0965 1.1053 1.0993 1.0986 1.0983 1.1004 1.4825 1.4051 1.4027 1.396 1.0935 1.3971 1.0938 1.3998 1.0892 1.399 1.0892 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 1 1 3 6 6 8 4 4 5 3 3 8 5 5 7 3 3 3 21 21 22 5 5 5 24 24 25 12 12 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 9 9 3 6 6 8 10 10 5 18 18 8 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 14 14 2 11 11 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 120.4109 116.677 121.6414 121.6784 121.4286 114.9213 123.4107 119.3024 120.1865 120.5086 118.6169 119.8493 121.533 121.1929 119.3382 119.4688 120.7983 119.749 119.4525 112.8005 110.2175 111.6004 107.3298 107.4137 107.2191 112.2705 112.3233 110.6756 106.8917 107.1553 107.2279 117.8631 121.7889 120.348 122.1494 109.1908 128.6597 119.6615 119.6242 120.7144 119.638 119.6809 120.681 120.0151 119.9188 120.0661 120.0588 119.8764 120.0648 120.2786 119.8386 119.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 7 7 9 9 4 4 9 9 4 4 4 7 7 7 1 1 3 3 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 19 19 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 1 3 3 3 3 3 3 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 7 7 7 7 11 11 11 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 4 4 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 6 2 11 1 6 1 6 8 19 8 19 21 22 23 21 22 23 5 18 5 18 4 18 4 18 7 20 7 20 24 25 26 24 25 26 5 20 5 20 1 2 1 2 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 69.0184 -116.42 -0.1088 179.7909 173.758 -0.3321 -6.8682 179.0418 -0.0355 179.8612 -179.409 0.4876 168.3297 -71.7268 47.2924 -12.3278 107.6157 -133.3651 -173.9472 5.7554 0.4933 -179.8042 -0.28 -179.9773 179.1549 -0.5424 -0.0673 -179.9198 -179.5003 0.6472 30.3709 150.8735 -89.314 -150.2011 -29.6985 90.114 0.2298 -179.9173 -179.6667 0.1862 -176.3952 3.496 3.634 -176.4748 -179.9343 0.0659 0.0369 -179.9628 179.9104 -0.1358 -0.0597 179.8941 -0.0003 -179.9832 179.9995 0.0165 0.0459 -179.9857 -179.9074 0.0609 -0.0134 179.999 179.9695 -0.018 -0.0096 179.978 -179.9779 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7578 LenP2D= 24936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00877 0.01014 0.01517 0.01605 0.01722 0.01731 0.01956 0.02040 0.02047 0.02058 0.02077 0.02080 0.02090 0.02094 0.02097 0.02101 0.02105 0.02108 0.02113 0.02119 0.02122 0.03080 0.05748 0.07173 0.07251 0.07272 0.07389 0.15029 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16014 0.16126 0.16243 0.21997 0.22012 0.22456 0.22732 0.23659 0.23882 0.24601 0.24994 0.25005 0.25164 0.25468 0.28791 0.31870 0.33298 0.33410 0.33623 0.33702 0.33776 0.33856 0.33956 0.34148 0.34375 0.34414 0.34786 0.34847 0.34904 0.34929 0.35038 0.35332 0.36989 0.41296 0.41609 0.41718 0.42057 0.43941 0.45199 0.45249 0.45399 0.45706 0.45834 0.46021 0.46235 0.48236 0.49868 0.88142 RFO step: Lambda=-1.14726565D-07. 1 2 3 0.00179702 0.00000351 0.00000000 0.00000338 0.00000030 0.00000030 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 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 2.71952 2.67383 2.36337 2.67648 2.67885 2.86189 2.65822 2.67593 2.67970 2.87022 2.06994 2.66828 2.07208 2.07222 2.08429 2.08954 2.08900 2.08657 2.08648 2.09284 2.81812 2.68293 2.68273 2.66322 2.06944 2.66599 2.06594 2.67540 2.06969 2.67474 2.06989 2.07085 2.08745 2.02516 2.13235 2.12566 2.10325 2.03077 2.14647 2.05590 2.11015 2.11701 2.09913 2.07388 2.11017 2.12781 2.06879 2.08658 2.11183 2.08436 2.08699 1.93546 1.92941 1.94678 1.88906 1.88978 1.87105 1.94730 1.94362 1.93936 1.88486 1.87248 1.87279 2.05538 2.13409 2.09372 2.14980 1.93910 2.19429 2.09495 2.07000 2.11823 2.09038 2.08118 2.11163 2.09412 2.09369 2.09538 2.09769 2.09179 2.09370 2.09552 2.09396 2.09371 1.24048 -1.97763 0.00920 -3.13408 3.06901 0.00916 -0.07691 -3.13676 -0.00119 3.13738 -3.13847 0.00010 2.89868 -1.28921 0.79087 -0.24749 1.84781 -2.35530 -3.07084 0.07360 -0.00783 3.13660 -0.00176 3.13692 3.12300 -0.02150 0.00950 -3.13569 -3.11520 0.02280 0.54227 2.64980 -1.54659 -2.61674 -0.50921 1.57758 -0.00815 3.13705 3.13650 -0.00149 -3.13626 0.00360 0.00556 -3.13776 3.14155 0.00097 -0.00026 -3.14084 -3.14139 0.00011 0.00044 -3.14124 -0.00007 -3.14144 3.14048 -0.00089 -0.00028 3.14151 3.14141 0.00001 0.00023 -3.14145 -3.14159 -0.00008 -0.00006 -3.14156 3.14134 -0.00017 -0.00005 0.00007 0.00008 0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00005 0.00000 0.00004 -0.00004 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00029 0.00004 -0.00004 0.00000 -0.00008 -0.00011 0.00004 0.00001 -0.00008 0.00002 0.00000 0.00002 0.00002 0.00005 0.00003 -0.00002 0.00005 0.00003 0.00003 0.00016 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00032 -0.00007 0.00004 0.00004 -0.00011 -0.00009 0.00023 0.00004 -0.00007 0.00003 -0.00018 0.00015 0.00003 -0.00006 0.00006 0.00000 0.00005 -0.00001 -0.00004 0.00003 -0.00027 0.00008 0.00014 0.00007 -0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00005 0.00001 0.00004 -0.00005 0.00005 0.00012 -0.00016 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00110 0.00138 -0.00032 -0.00027 0.00038 0.00009 0.00017 -0.00011 0.00002 0.00010 0.00022 0.00030 -0.00293 -0.00292 -0.00310 -0.00315 -0.00314 -0.00332 -0.00041 -0.00024 -0.00014 0.00003 0.00007 -0.00010 0.00011 -0.00006 0.00004 -0.00008 0.00000 -0.00012 0.00166 0.00163 0.00167 0.00170 0.00167 0.00171 -0.00008 0.00004 -0.00016 -0.00004 -0.00225 -0.00220 -0.00237 -0.00233 -0.00007 0.00000 0.00006 0.00012 0.00019 0.00026 0.00006 0.00013 -0.00011 -0.00011 -0.00018 -0.00018 -0.00012 -0.00011 -0.00020 -0.00019 0.00004 0.00008 0.00005 0.00008 0.00007 0.00004 0.00006 0.00002 -0.00018 0.00011 -0.00003 0.00003 0.00002 0.00006 0.00007 0.00002 0.00000 0.00007 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00011 0.00000 -0.00007 0.00005 0.00000 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00012 0.00001 0.00000 -0.00001 -0.00007 0.00017 -0.00010 -0.00007 0.00003 0.00004 0.00012 -0.00008 -0.00004 0.00005 -0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00017 0.00003 -0.00008 -0.00004 -0.00010 0.00000 0.00005 0.00008 -0.00002 -0.00009 -0.00003 -0.00006 -0.00001 0.00007 0.00017 -0.00019 0.00001 -0.00003 0.00009 -0.00006 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00017 -0.00030 0.00027 0.00014 -0.00011 0.00001 -0.00015 -0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00217 -0.00216 -0.00215 -0.00222 -0.00221 -0.00220 0.00016 0.00001 0.00003 -0.00012 -0.00007 0.00009 -0.00004 0.00011 0.00007 0.00010 0.00004 0.00007 0.00210 0.00210 0.00216 0.00212 0.00213 0.00218 -0.00003 -0.00006 -0.00001 -0.00004 0.00040 0.00027 0.00037 0.00023 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00027 -0.00017 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00007 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00007 -0.00004 0.00006 0.00002 0.00003 0.00027 -0.00002 -0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00019 -0.00007 0.00004 0.00003 -0.00019 0.00007 0.00012 -0.00003 -0.00004 0.00007 -0.00006 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00011 0.00012 0.00005 0.00003 -0.00014 -0.00002 0.00000 0.00009 -0.00001 -0.00009 0.00002 -0.00006 0.00003 0.00002 0.00022 -0.00007 -0.00015 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00093 0.00109 -0.00005 -0.00014 0.00027 0.00011 0.00002 -0.00014 0.00000 0.00007 0.00025 0.00032 -0.00511 -0.00508 -0.00525 -0.00537 -0.00535 -0.00552 -0.00025 -0.00024 -0.00011 -0.00009 0.00000 -0.00002 0.00006 0.00004 0.00010 0.00001 0.00004 -0.00005 0.00376 0.00373 0.00383 0.00382 0.00380 0.00389 -0.00010 -0.00001 -0.00017 -0.00008 -0.00184 -0.00193 -0.00200 -0.00209 -0.00010 0.00000 0.00006 0.00015 0.00022 0.00024 0.00006 0.00008 -0.00010 -0.00010 -0.00020 -0.00020 -0.00012 -0.00012 -0.00014 -0.00014 0.00004 0.00006 0.00004 0.00006 0.00007 0.00005 0.00007 0.00005 2.71980 2.67366 2.36337 2.67647 2.67888 2.86187 2.65818 2.67600 2.67971 2.87020 2.06996 2.66830 2.07210 2.07224 2.08433 2.08961 2.08896 2.08663 2.08650 2.09287 2.81839 2.68291 2.68270 2.66326 2.06944 2.66602 2.06596 2.67543 2.06970 2.67477 2.06990 2.07087 2.08726 2.02509 2.13239 2.12569 2.10306 2.03084 2.14659 2.05587 2.11011 2.11708 2.09907 2.07396 2.11016 2.12780 2.06879 2.08659 2.11187 2.08432 2.08698 1.93551 1.92930 1.94690 1.88911 1.88980 1.87091 1.94728 1.94363 1.93944 1.88485 1.87239 1.87281 2.05532 2.13413 2.09374 2.15001 1.93903 2.19414 2.09496 2.07005 2.11818 2.09036 2.08122 2.11160 2.09411 2.09367 2.09540 2.09771 2.09176 2.09372 2.09549 2.09398 2.09372 1.24141 -1.97654 0.00915 -3.13422 3.06928 0.00927 -0.07689 -3.13690 -0.00119 3.13745 -3.13822 0.00042 2.89358 -1.29429 0.78561 -0.25286 1.84246 -2.36082 -3.07109 0.07337 -0.00794 3.13651 -0.00176 3.13691 3.12306 -0.02145 0.00960 -3.13568 -3.11516 0.02275 0.54603 2.65354 -1.54276 -2.61292 -0.50541 1.58147 -0.00825 3.13703 3.13633 -0.00157 -3.13810 0.00167 0.00356 -3.13986 3.14145 0.00097 -0.00021 -3.14069 -3.14117 0.00035 0.00050 -3.14117 -0.00018 -3.14154 3.14027 -0.00109 -0.00040 3.14139 3.14127 -0.00013 0.00028 -3.14138 -3.14155 -0.00002 0.00001 -3.14151 3.14141 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.007569 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.265688e-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 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 4 12 12 4 7 9 6 6 8 10 18 8 19 20 21 22 23 24 25 26 12 13 14 15 27 16 28 17 29 17 30 31 1.4391 1.4149 1.2506 1.4163 1.4176 1.5144 1.4067 1.416 1.418 1.5189 1.0954 1.412 1.0965 1.0966 1.103 1.1057 1.1055 1.1042 1.1041 1.1075 1.4913 1.4197 1.4196 1.4093 1.0951 1.4108 1.0932 1.4158 1.0952 1.4154 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 7 1 1 3 6 6 8 4 4 5 3 3 8 5 5 7 3 3 3 21 21 22 5 5 5 24 24 25 12 12 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 9 9 3 6 6 8 10 10 5 18 18 8 19 19 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 14 14 2 11 11 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 119.6019 116.0332 122.1748 121.7915 120.5073 116.3545 122.9838 117.7943 120.903 121.2955 120.2714 118.8247 120.9037 121.9146 118.5327 119.5524 120.999 119.4252 119.5755 110.8937 110.5471 111.5425 108.235 108.2762 107.2034 111.5722 111.3614 111.1169 107.9945 107.285 107.3028 117.7644 122.2745 119.9611 123.1743 111.1024 125.7233 120.0318 118.6025 121.3657 119.7699 119.2428 120.9873 119.9842 119.9595 120.0563 120.1888 119.8508 119.9604 120.0642 119.9751 119.9606 -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|-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 12 12 4 4 7 7 9 9 4 4 9 9 4 4 4 7 7 7 1 1 3 3 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 19 19 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 1 3 3 3 3 3 3 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 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 6 2 11 1 6 1 6 8 19 8 19 21 22 23 21 22 23 5 18 5 18 4 18 4 18 7 20 7 20 24 25 26 24 25 26 5 20 5 20 1 2 1 2 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 71.0741 -113.3098 0.5268 -179.5694 175.8415 0.5251 -4.4067 -179.7231 -0.068 179.7586 -179.8209 0.0057 166.0823 -73.8662 45.3133 -14.1801 105.8714 -134.949 -175.9459 4.2171 -0.4488 179.7142 -0.1011 179.7325 178.9347 -1.2317 0.5442 -179.6618 -178.4876 1.3064 31.0698 151.8225 -88.613 -149.9284 -29.1757 90.3888 -0.4668 179.7395 179.7083 -0.0854 -179.6945 0.2063 0.3186 -179.7806 179.9976 0.0557 -0.0152 -179.9571 -179.9882 0.0065 0.0252 -179.9801 -0.0041 -179.9912 179.9361 -0.0509 -0.016 179.9952 179.9894 0.0005 0.0134 -179.9916 -179.9996 -0.0046 -0.0033 -179.9983 179.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274996 0.000000 2.455449 3.144425 0.000000 1.409238 2.753328 1.406026 0.000000 3.655372 4.777532 2.842655 2.406489 0.000000 2.365103 3.731761 2.467473 1.396254 1.402222 0.000000 3.700752 4.327699 1.403550 2.391412 2.435775 2.806403 0.000000 4.161994 5.011757 2.439162 2.758656 1.405114 2.422635 1.396273 0.000000 2.926479 3.070233 1.489050 2.528011 4.331595 3.828595 2.526324 3.810486 0.000000 4.872246 6.016689 4.336070 3.781047 1.493482 2.510519 3.803239 2.517047 5.825053 0.000000 2.343140 2.425882 4.471758 3.682396 5.898537 4.552290 5.829142 6.425411 4.306297 7.010551 0.000000 1.391493 1.205729 3.154756 2.430525 4.669625 3.419982 4.470178 5.083056 3.173619 5.881867 1.482511 0.000000 3.642886 2.908721 5.550759 4.882106 7.068378 5.752152 6.900280 7.554390 5.198611 8.163709 1.405057 2.473673 0.000000 2.682798 3.660261 4.978392 4.081435 6.174273 4.804909 6.301560 6.804225 4.911015 7.189384 1.402712 2.521191 2.435852 0.000000 4.763322 4.301987 6.807368 6.093846 8.268949 6.909148 8.179297 8.819226 6.404253 9.305531 2.421614 3.761133 1.395966 2.804608 0.000000 4.079456 4.840599 6.351637 5.476410 7.522624 6.146653 7.683486 8.188960 6.174393 8.467709 2.420263 3.792881 2.803504 1.397085 2.427260 0.000000 4.935647 5.096135 7.147480 6.340034 8.465892 7.075827 8.519971 9.096853 6.822191 9.439477 2.791527 4.273459 2.421391 2.422230 1.399801 1.399036 0.000000 2.555675 4.010905 3.439957 2.154730 2.177860 1.087269 3.893306 3.420404 4.682633 2.746083 4.419048 3.535480 5.597443 4.537053 6.641773 5.780459 6.718677 0.000000 4.600584 4.992341 2.157948 3.386309 3.417597 3.896175 1.089866 2.152821 2.737964 4.668925 6.596249 5.248265 7.593606 7.110760 8.876312 8.469123 9.262618 4.983146 0.000000 5.249724 6.017629 3.417831 3.846894 2.162446 3.409232 2.151322 1.088262 4.676467 2.724864 7.510535 6.154800 8.623249 7.885456 9.899287 9.266869 10.184807 4.325066 2.467536 0.000000 3.989075 4.067460 2.164527 3.443199 4.870219 4.626269 2.667866 4.058348 1.096543 6.337815 5.349357 4.258707 6.181595 5.913666 7.354946 7.132500 7.771924 5.568339 2.428249 4.734763 0.000000 3.113756 2.417363 2.139283 2.921476 4.818209 4.219229 3.170885 4.384842 1.105305 6.286303 4.033719 2.874173 4.676257 4.918032 5.943665 6.135493 6.572050 4.983339 3.373383 5.252305 1.773740 0.000000 2.729998 3.272274 2.151931 2.782400 4.845479 4.136163 3.326995 4.509780 1.099263 6.312798 3.838008 3.022039 4.794617 4.226470 5.857291 5.404083 6.115426 4.843970 3.616870 5.426632 1.769818 1.774665 0.000000 4.935070 5.980269 4.866389 4.056504 2.163539 2.685884 4.564054 3.393499 6.327743 1.098562 6.858020 5.828283 7.936388 7.048491 9.027955 8.262017 9.171946 2.516885 5.502758 3.716452 6.970116 6.660908 6.770063 0.000000 5.738275 6.633461 4.859506 4.539013 2.163954 3.390359 4.066719 2.691876 6.324099 1.098262 7.878547 6.658227 8.974760 8.162003 10.172442 9.466652 10.392006 3.740836 4.757160 2.491329 6.711631 6.744375 6.944847 1.764696 0.000000 5.278013 6.730401 4.829887 4.270094 2.145171 3.031822 4.296338 3.044015 6.294304 1.100362 7.452325 6.436443 8.691692 7.433632 9.755587 8.658605 9.740171 3.166137 5.120681 3.156227 6.765862 6.893877 6.655837 1.769393 1.769978 0.000000 4.015423 2.610414 5.586734 5.056405 7.173263 5.947342 6.873266 7.565421 5.180445 8.290463 2.165381 2.662908 1.093501 3.422799 2.168825 3.896949 3.417507 5.886138 7.499873 8.596806 6.115382 4.457821 4.971887 8.062411 9.002463 8.933937 0.000000 2.316321 3.947614 4.532780 3.585573 5.520642 4.201409 5.766334 6.177265 4.658770 6.497827 2.164094 2.742843 3.423805 1.093755 3.898316 2.169692 3.418060 3.949633 6.609651 7.234176 5.628354 4.899865 3.956116 6.435977 7.507725 6.622394 4.320039 0.000000 5.741522 4.976062 7.680323 7.025337 9.186964 7.847089 9.041246 9.710198 7.200840 10.218813 3.410029 4.629515 2.156841 3.893839 1.089236 3.413726 2.161860 7.583680 9.697427 10.779345 8.111920 6.628113 6.705388 9.906294 11.048838 10.721115 2.497766 4.987552 0.000000 4.713674 5.788557 6.951885 6.054735 7.966001 6.624723 8.232007 8.673975 6.834552 8.829733 3.408147 4.675078 3.892664 2.157335 3.413773 1.089165 2.161099 6.204867 9.026974 9.729022 7.750673 6.931427 5.990914 8.637292 9.871462 8.890992 4.986114 2.497731 4.312405 0.000000 5.996919 6.168320 8.213496 7.404829 9.503008 8.109279 9.586577 10.157786 7.855562 10.437500 3.881832 5.363703 3.408034 3.409166 2.160316 2.160101 1.090305 7.705603 10.322009 11.244781 8.777828 7.611763 7.105219 10.141196 11.408849 10.698850 4.317697 4.318453 2.488000 2.487906 0.000000 1.1514039 0.2294307 0.2108042 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13225 0.85938 0.93755 0.90590 1.01187 1.26827 1.18684 0.19345 0.47760 0.35607 1.13244 0.85920 0.97212 0.84103 1.28965 1.02270 1.10203 0.38872 0.36386 0.22049 1.17434 0.81393 0.75713 0.36107 0.92493 0.87761 0.80636 -0.11830 -0.07220 0.13721 1.17439 0.81382 0.77084 0.32249 0.73524 0.94393 0.87557 -0.04105 -0.01334 0.13141 1.17438 0.81404 0.75949 0.35555 0.91686 0.88520 0.79318 -0.23345 -0.10490 0.13649 1.17432 0.81398 0.74990 0.54931 0.92900 0.90065 0.81701 0.13489 0.23624 0.24708 1.17437 0.81401 0.75373 0.53010 0.91893 0.90655 0.80111 0.06082 0.19422 0.23768 1.17435 0.81404 0.75144 0.53843 0.93945 0.88873 0.80397 0.20431 0.10135 0.20396 1.17414 0.81427 0.72159 0.73176 0.92739 0.89901 0.93026 0.22380 0.18831 0.22905 1.17416 0.81430 0.72468 0.72206 0.92207 0.90365 0.92485 0.22250 0.19058 0.22468 1.17430 0.81388 0.75443 0.45264 0.89475 0.80447 0.93269 -0.06737 0.22909 -0.22139 1.17453 0.81379 0.80686 0.20659 0.90134 0.74683 0.84024 0.11159 0.14878 0.11320 1.17438 0.81400 0.75515 0.54893 0.92482 0.73996 0.95507 0.03135 0.21874 0.18521 1.17438 0.81397 0.75550 0.55751 0.95063 0.73872 0.92908 0.08961 0.21935 0.10912 1.17438 0.81413 0.75577 0.51460 0.93654 0.75902 0.92874 0.07428 0.23969 0.03030 1.17438 0.81411 0.75570 0.50972 0.92033 0.75860 0.94480 -0.04272 0.23953 0.15062 1.17442 0.81412 0.75994 0.51325 0.94557 0.74290 0.92251 0.13746 0.23051 -0.01507 0.51567 0.22182 0.51927 0.24359 0.51983 0.24487 0.51414 0.25716 0.50462 0.22113 0.51051 0.25811 0.51276 0.25949 0.51263 0.26077 0.50993 0.25418 0.51219 0.21998 0.51150 0.20999 0.51825 0.24443 0.51826 0.24556 0.51805 0.24578 -0.8281 -0.0808 -1.7768 1.9619 -77.4027 -96.3882 -99.8092 -0.2005 0.3805 -3.5006 13.7974 -5.1882 -8.6092 -0.2005 0.3805 -3.5006 -44.9576 2.3629 -22.9568 20.3370 12.7595 -4.4192 -25.3536 1.3703 2.0642 -14.5851 -4980.6200 -739.9899 -651.8423 -52.7071 33.5624 -27.7099 123.4273 25.6469 142.2815 -1109.9510 -1005.2251 -239.0514 22.8074 8.6290 -10.4495 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 0 212.15929999999992 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345783 0.000000 2.479209 3.219433 0.000000 1.439110 2.817590 1.416333 0.000000 3.730780 4.813484 2.891769 2.447878 0.000000 2.418070 3.766634 2.480715 1.406668 1.416042 0.000000 3.738691 4.373469 1.417589 2.403737 2.463119 2.805885 0.000000 4.222559 5.041226 2.473785 2.786647 1.418035 2.426654 1.411991 0.000000 2.955234 3.212789 1.514446 2.565921 4.406213 3.871961 2.562258 3.866777 0.000000 4.968531 6.058632 4.410439 3.844536 1.518853 2.553681 3.859988 2.560335 5.924851 0.000000 2.396947 2.442529 4.522272 3.751411 6.003104 4.647103 5.887563 6.507289 4.351566 7.137891 0.000000 1.414930 1.250640 3.192400 2.466728 4.721696 3.458453 4.505125 5.124259 3.241889 5.949695 1.491286 0.000000 3.704610 2.892927 5.582212 4.946622 7.158888 5.845481 6.929832 7.609198 5.223684 8.281511 1.419747 2.492429 0.000000 2.761371 3.713052 5.078769 4.195232 6.350315 4.957470 6.426817 6.963525 4.982365 7.389908 1.419641 2.549562 2.458500 0.000000 4.847178 4.301331 6.861368 6.186463 8.401622 7.042136 8.237442 8.911791 6.434636 9.471000 2.450437 3.794899 1.409314 2.834083 0.000000 4.172149 4.889053 6.459639 5.605344 7.726289 6.326360 7.820476 8.369075 6.240927 8.704434 2.448375 3.831862 2.829163 1.410782 2.452658 0.000000 5.034565 5.126315 7.237586 6.462593 8.650833 7.248322 8.628571 9.247789 6.874170 9.660291 2.827413 4.317895 2.446394 2.449879 1.415760 1.415409 0.000000 2.595979 4.033146 3.454582 2.159697 2.190495 1.095366 3.900647 3.432736 4.725527 2.782611 4.514768 3.563258 5.706703 4.682086 6.794820 5.962349 6.904903 0.000000 4.635479 5.040416 2.167209 3.401208 3.450394 3.902340 1.096496 2.173308 2.758282 4.732364 6.644481 5.282618 7.605085 7.226565 8.911751 8.592309 9.351254 4.997142 0.000000 5.318999 6.041848 3.457872 3.883131 2.177423 3.423927 2.173620 1.096571 4.735221 2.767164 7.596975 6.199456 8.676280 8.057150 9.992012 9.461298 10.343867 4.348590 2.494039 0.000000 4.015245 4.221626 2.168292 3.461692 4.910033 4.640568 2.674538 4.080024 1.102958 6.402042 5.410847 4.338492 6.225673 5.997890 7.402871 7.213102 7.839613 5.586621 2.421871 4.757665 0.000000 3.157809 2.577267 2.166029 2.979536 4.904935 4.286886 3.197707 4.438732 1.105737 6.401867 4.062645 2.950107 4.677789 4.965149 5.940547 6.168905 6.587418 5.056437 3.374410 5.303167 1.789531 0.000000 2.746686 3.436930 2.178309 2.813187 4.919546 4.174557 3.372460 4.573449 1.105451 6.408831 3.896765 3.101370 4.846013 4.296067 5.912263 5.471582 6.180298 4.876293 3.655090 5.497078 1.789765 1.779810 0.000000 5.015673 5.994627 4.929978 4.108411 2.181586 2.725240 4.611930 3.429181 6.419446 1.104164 6.965225 5.874621 8.041143 7.221899 9.180385 8.474073 9.374490 2.551301 5.559067 3.755414 7.031811 6.774014 6.853692 0.000000 5.828484 6.657544 4.927293 4.597177 2.178916 3.427771 4.115479 2.722645 6.417644 1.104117 7.989656 6.715376 9.068467 8.350612 10.311886 9.688663 10.591797 3.779607 4.813332 2.518810 6.770659 6.850435 7.036202 1.786474 0.000000 5.384438 6.797023 4.907452 4.337625 2.178409 3.078865 4.359266 3.098170 6.393805 1.107484 7.608500 6.522844 8.843341 7.667716 9.962279 8.938069 10.005934 3.206507 5.190298 3.214211 6.823954 7.008465 6.754233 1.781116 1.781281 0.000000 4.048716 2.551573 5.573679 5.079220 7.202759 5.989840 6.845216 7.554669 5.178544 8.345749 2.168766 2.662895 1.095098 3.441004 2.189067 3.924001 3.448272 5.950576 7.452881 8.577976 6.134653 4.439391 5.006102 8.110094 9.029962 9.020597 0.000000 2.390324 4.016613 4.660980 3.714225 5.725293 4.369172 5.930092 6.376203 4.751600 6.722579 2.174152 2.767095 3.443807 1.093249 3.927231 2.184866 3.446699 4.093258 6.768570 7.450728 5.730769 4.968693 4.034724 6.625196 7.726200 6.879485 4.333121 0.000000 5.826070 4.964335 7.721936 7.112087 9.306359 7.973733 9.079975 9.782815 7.220487 10.372459 3.443211 4.665874 2.174243 3.929312 1.095231 3.445096 2.181085 7.736826 9.708866 10.847628 8.148901 6.612546 6.756399 10.050871 11.171972 10.918115 2.526293 5.022460 0.000000 4.812242 5.851002 7.082061 6.200453 8.204622 6.828583 8.402014 8.893592 6.913451 9.105238 3.441304 4.720123 3.924494 2.174482 3.444596 1.095336 2.179825 6.406410 9.185275 9.969455 7.842333 6.974470 6.063371 8.884301 10.135907 9.214228 5.019331 2.518868 4.349289 0.000000 6.102536 6.201084 8.310008 7.536223 9.704110 8.296162 9.704152 10.322391 7.907502 10.678816 3.923261 5.413668 3.438721 3.441511 2.180723 2.180250 1.095848 7.908940 10.417510 11.418908 8.844866 7.623420 7.170268 10.364971 11.628425 10.989877 4.356544 4.352843 2.511820 2.509693 0.000000 1.1412898 0.2211997 0.2047652 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7546 LenP2D= 24759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.162702537624 -729.272010096631 -0.109307559007 -729.337140970082 -0.065130873451 -728.865241153569 0.471899816513 -729.451385138132 -0.586143984564 -729.491032736336 -0.039647598203 -729.494114880017 -0.003082143682 -729.494195146272 -0.000080266254 -729.494213444821 -0.000018298550 -729.494223532892 -0.000010088070 -729.494223662851 -0.000000129959 -729.494223770420 -0.000000107569 -729.494223863027 -0.000000092607 -729.494223872751 -0.000000009724 -729.494223873339 -0.000000000588 -729.494223873440 -0.000000000102 -729.494223873455 -0.000000000015 -729.494223873 17 7.266509398837e+02 -3.904930597181e+03 1.346006365717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.25802762e-01 -3.18045981e-02 -6.99036799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002220660 -0.002621570 -0.015530937 0.013516498 0.003529098 0.068099905 0.000179758 -0.000567915 0.000553601 0.002447877 0.002627686 -0.003246859 0.003169279 0.005628572 0.000213893 0.003202897 -0.003685961 0.001341666 0.002852273 -0.004297902 0.002307181 0.005020192 0.000080263 0.000509392 -0.008729675 -0.007952186 0.007108348 0.006603162 0.009519708 -0.004361094 0.005326199 0.000340346 0.008624783 -0.019436805 -0.001711523 -0.052495179 0.000500112 0.000631397 0.009754759 0.007202633 -0.001517242 -0.010994035 -0.006861392 0.001320040 0.007764180 -0.000513004 -0.000902927 -0.009553032 -0.011635685 0.000521910 -0.003531255 -0.002581594 0.003369192 -0.001982354 0.000904374 -0.003872370 0.001918895 0.005521007 0.000800761 -0.000073199 0.004433334 -0.002283658 -0.000213038 -0.001086903 -0.000528334 0.000049647 -0.004176137 -0.001178851 -0.002188510 -0.002785360 0.002946369 -0.000328640 0.003733166 -0.000894808 0.001779809 0.001801597 0.000405246 -0.004814394 0.001676683 -0.000110990 0.000821604 -0.000291478 0.000104758 0.001119427 -0.003184910 0.000523560 0.002582211 -0.000933434 -0.000373044 -0.004028640 -0.003654007 0.000150375 -0.001208135 0.068099905 0.010199763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.502783367951 -729.502805030947 -0.000021662996 -729.502804858433 0.000000172515 -729.502805111525 -0.000000253092 -729.502805141843 -0.000000030318 -729.502805149951 -0.000000008108 -729.502805150026 -0.000000000075 -729.502805150022 0.000000000005 -729.502805150044 -0.000000000023 -729.502805150 9 7.257931036364e+02 -3.874602105471e+03 1.331389272332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -18.810218 -18.762046 -10.033356 -9.961921 -9.932273 -9.923198 -9.920491 -9.919767 -9.919486 -9.919259 -9.917493 -9.916660 -9.904304 -9.904278 -9.901568 -9.892458 -9.887654 -1.010570 -0.938047 -0.792411 -0.781236 -0.716528 -0.706689 -0.688451 -0.675371 -0.651282 -0.607575 -0.588331 -0.562465 -0.548712 -0.538707 -0.499142 -0.478436 -0.443416 -0.438313 -0.430379 -0.416228 -0.405875 -0.396597 -0.390377 -0.385834 -0.382285 -0.376121 -0.367131 -0.357710 -0.353019 -0.341660 -0.334086 -0.329330 -0.324576 -0.312012 -0.307802 -0.304987 -0.295240 -0.265934 -0.241096 -0.239294 -0.234496 -0.218414 -0.207084 -0.090834 -0.049350 -0.036347 -0.031237 -0.000388 0.063598 0.088020 0.096316 0.096351 0.100327 0.110243 0.119749 0.123000 0.131334 0.136449 0.145527 0.150260 0.152801 0.157758 0.161021 0.168089 0.171414 0.176461 0.184363 0.190642 0.202039 0.205190 0.211601 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41.569444 29.115011 29.116600 15.956422 15.955793 15.953760 15.956202 15.954450 15.954567 15.955874 15.955792 15.955178 15.956627 15.952895 15.955592 15.955055 15.956133 15.955598 2.494213 2.800089 1.514469 1.535841 1.562352 1.623169 1.620362 1.713975 1.400051 1.699341 1.565799 1.513817 1.542515 1.484430 1.383627 1.460421 1.491727 1.273948 1.255690 1.663145 1.434668 1.704970 1.420612 1.222203 1.526434 0.994942 0.998230 1.307236 1.150043 1.602117 1.225789 1.202923 1.512450 1.371729 1.452032 1.406323 1.425162 2.253841 1.299922 1.196252 2.279135 1.414488 1.334519 1.789280 1.391637 1.445423 1.502723 1.911139 2.200847 1.589852 1.127243 1.221256 1.796164 1.457639 1.282057 1.130943 1.232814 1.055118 1.436867 1.240055 1.209275 1.408874 1.291564 1.105816 1.032007 1.181574 1.365372 1.660916 1.212053 1.295758 0.913817 1.730602 1.311197 1.377507 1.461935 1.291741 1.349957 1.285042 1.415953 1.745844 1.733682 1.483677 1.423826 1.352913 1.358783 1.414684 1.710939 1.735013 1.588755 1.695289 1.637807 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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 -18.81022 -18.76205 -10.03336 -9.96192 -9.93227 -9.92320 -9.92049 -9.91977 -9.91949 -9.91926 -9.91749 -9.91666 -9.90430 -9.90428 -9.90157 -9.89246 -9.88765 -1.01057 -0.93805 -0.79241 -0.78124 -0.71653 -0.70669 -0.68845 -0.67537 -0.65128 -0.60757 -0.58833 -0.56247 -0.54871 -0.53871 -0.49914 -0.47844 -0.44342 -0.43831 -0.43038 -0.41623 -0.40588 -0.39660 -0.39038 -0.38583 -0.38228 -0.37612 -0.36713 -0.35771 -0.35302 -0.34166 -0.33409 -0.32933 -0.32458 -0.31201 -0.30780 -0.30499 -0.29524 -0.26593 -0.24110 -0.23929 -0.23450 -0.21841 -0.20708 -0.09083 -0.04935 -0.03635 -0.03124 -0.00039 0.06360 0.08802 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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 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 1.13233 0.85934 0.94133 0.91641 0.99919 1.26518 1.17176 0.20837 0.47811 0.36241 1.13253 0.85913 0.97581 0.86046 1.29058 1.01904 1.06627 0.40793 0.37564 0.23463 1.17439 0.81395 0.75609 0.39457 0.91516 0.86988 0.79918 -0.11504 -0.06855 0.13408 1.17444 0.81385 0.76927 0.35187 0.72286 0.93631 0.87103 -0.03521 -0.01763 0.13141 1.17442 0.81407 0.75812 0.38416 0.90528 0.87433 0.79228 -0.21490 -0.09078 0.12615 1.17435 0.81400 0.74958 0.56034 0.92086 0.89270 0.81672 0.12015 0.22954 0.24990 1.17440 0.81404 0.75324 0.54130 0.90959 0.89940 0.80060 0.05529 0.19074 0.23996 1.17439 0.81407 0.75131 0.55170 0.93292 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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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.334433 -0.222013 0.326284 0.281794 0.476870 -0.528136 -0.378558 -0.406621 -0.816932 -0.809109 0.236993 0.142022 -0.336196 -0.338677 -0.223042 -0.218316 -0.222468 0.253781 0.230730 0.229919 0.223072 0.268517 0.232185 0.227390 0.225090 0.235228 0.269838 0.274820 0.234233 0.232382 0.233354 0.00000 -3.07210591e-01 -8.94414484e-02 -7.13109325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7809 -0.2273 -1.8125 1.9866 -75.7050 -96.7308 -99.9316 0.3969 0.5981 -4.1078 15.0841 -5.9417 -9.1425 0.3969 0.5981 -4.1078 -45.9074 0.5070 -20.3425 22.2319 13.3734 -2.8804 -25.6132 -0.1798 2.2184 -16.0950 -5112.2264 -754.6761 -648.6682 -46.6023 38.6431 -41.6931 115.3964 21.7475 134.2434 -1150.1846 -1032.9450 -240.9843 19.2975 6.7893 -13.6362 0 -729.5028052 3.397E-9 2.502E-5 11.2146896,-4.4174951,-6.7971945,0.2950628,0.4446489,-3.0540628 C01 [X(C15H14O2)] -0.3072106 -0.0894414 -0.7131093 @ 0.000085372 0.000021911 -0.000032916 0.000009698 0.000027302 0.000080535 0.000027466 -0.000017579 0.000024387 -0.000107631 0.000018831 -0.000057585 -0.000000868 0.000025539 -0.000014779 0.000041996 -0.000051030 -0.000000724 0.000001246 0.000021618 0.000010151 -0.000012462 -0.000019384 0.000029092 0.000007780 -0.000014361 0.000000301 0.000006311 -0.000003296 -0.000005951 -0.000070996 -0.000003076 -0.000071305 0.000004134 -0.000010900 0.000014528 0.000037091 0.000002957 0.000018395 0.000015218 -0.000001412 0.000015445 -0.000009195 0.000004665 0.000004052 0.000000221 0.000005141 0.000010328 -0.000015613 0.000004594 0.000000895 -0.000013307 0.000012285 -0.000012928 -0.000001843 -0.000015075 0.000001567 0.000010347 -0.000003178 -0.000000475 0.000014096 -0.000016822 -0.000021499 0.000005147 -0.000008187 0.000007523 -0.000023799 0.000008237 0.000005145 -0.000008706 0.000007120 0.000008304 0.000015367 -0.000022735 -0.000002889 -0.000010768 0.000006905 -0.000018361 -0.000005868 0.000003554 0.000004888 0.000001275 0.000003203 -0.000002023 0.000000333 0.000006284 0.000010769 0.000002119 0.000002111 -0.000005858 -0.000004164 0.000004776 0.000000988 212.15929999999992 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000250489 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27079.inp" -scrdir="/scratch/" chk=000250489-Freq.chk nprocshared=4 mem=3GB #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 000250489 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000185 0.000045 0.144306 0.031072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.9169531817 198 464 198 60 60 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 31 31 31 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 0 212.15929999999992 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345783 0.000000 2.479209 3.219432 0.000000 1.439111 2.817590 1.416333 0.000000 3.730780 4.813483 2.891770 2.447878 0.000000 2.418070 3.766634 2.480715 1.406667 1.416042 0.000000 3.738691 4.373469 1.417589 2.403737 2.463119 2.805885 0.000000 4.222560 5.041226 2.473786 2.786647 1.418036 2.426655 1.411991 0.000000 2.955234 3.212788 1.514446 2.565921 4.406213 3.871960 2.562257 3.866777 0.000000 4.968531 6.058632 4.410439 3.844535 1.518853 2.553681 3.859988 2.560335 5.924850 0.000000 2.396948 2.442529 4.522272 3.751412 6.003104 4.647103 5.887563 6.507290 4.351567 7.137892 0.000000 1.414930 1.250640 3.192399 2.466728 4.721695 3.458452 4.505125 5.124259 3.241889 5.949695 1.491287 0.000000 3.704610 2.892926 5.582211 4.946622 7.158888 5.845481 6.929832 7.609198 5.223684 8.281511 1.419746 2.492429 0.000000 2.761370 3.713051 5.078768 4.195232 6.350314 4.957469 6.426816 6.963525 4.982365 7.389907 1.419641 2.549562 2.458500 0.000000 4.847178 4.301331 6.861368 6.186464 8.401622 7.042136 8.237442 8.911791 6.434636 9.471000 2.450437 3.794899 1.409315 2.834083 0.000000 4.172148 4.889052 6.459638 5.605344 7.726289 6.326359 7.820475 8.369076 6.240926 8.704433 2.448375 3.831862 2.829163 1.410782 2.452658 0.000000 5.034564 5.126315 7.237585 6.462594 8.650833 7.248322 8.628571 9.247789 6.874170 9.660291 2.827413 4.317895 2.446394 2.449880 1.415760 1.415409 0.000000 2.595979 4.033146 3.454581 2.159697 2.190494 1.095366 3.900646 3.432736 4.725526 2.782611 4.514768 3.563257 5.706703 4.682085 6.794821 5.962349 6.904903 0.000000 4.635479 5.040415 2.167209 3.401208 3.450395 3.902340 1.096496 2.173308 2.758282 4.732365 6.644481 5.282618 7.605085 7.226565 8.911751 8.592308 9.351254 4.997142 0.000000 5.318999 6.041848 3.457872 3.883130 2.177423 3.423928 2.173620 1.096571 4.735221 2.767164 7.596976 6.199456 8.676280 8.057150 9.992013 9.461298 10.343867 4.348589 2.494040 0.000000 4.015245 4.221625 2.168293 3.461692 4.910033 4.640568 2.674538 4.080024 1.102958 6.402042 5.410848 4.338493 6.225673 5.997889 7.402871 7.213101 7.839613 5.586621 2.421871 4.757666 0.000000 3.157809 2.577267 2.166029 2.979536 4.904936 4.286886 3.197707 4.438732 1.105737 6.401867 4.062646 2.950107 4.677789 4.965148 5.940547 6.168905 6.587418 5.056437 3.374409 5.303168 1.789531 0.000000 2.746686 3.436930 2.178310 2.813188 4.919546 4.174557 3.372461 4.573450 1.105452 6.408831 3.896765 3.101370 4.846013 4.296066 5.912263 5.471581 6.180298 4.876293 3.655091 5.497078 1.789765 1.779811 0.000000 5.015673 5.994626 4.929978 4.108411 2.181586 2.725240 4.611930 3.429181 6.419446 1.104165 6.965225 5.874620 8.041143 7.221898 9.180385 8.474072 9.374489 2.551300 5.559067 3.755414 7.031811 6.774014 6.853693 0.000000 5.828484 6.657544 4.927293 4.597177 2.178916 3.427772 4.115479 2.722645 6.417644 1.104117 7.989657 6.715376 9.068467 8.350612 10.311886 9.688662 10.591797 3.779607 4.813333 2.518810 6.770659 6.850435 7.036203 1.786475 0.000000 5.384438 6.797023 4.907451 4.337624 2.178408 3.078865 4.359265 3.098170 6.393804 1.107484 7.608500 6.522844 8.843341 7.667715 9.962279 8.938068 10.005933 3.206507 5.190298 3.214210 6.823954 7.008465 6.754233 1.781117 1.781281 0.000000 4.048716 2.551573 5.573679 5.079220 7.202759 5.989840 6.845216 7.554669 5.178545 8.345749 2.168766 2.662896 1.095098 3.441003 2.189068 3.924001 3.448272 5.950576 7.452881 8.577976 6.134653 4.439391 5.006102 8.110093 9.029962 9.020596 0.000000 2.390324 4.016612 4.660980 3.714226 5.725293 4.369172 5.930092 6.376204 4.751601 6.722579 2.174152 2.767095 3.443807 1.093249 3.927231 2.184865 3.446698 4.093259 6.768570 7.450729 5.730769 4.968693 4.034723 6.625196 7.726200 6.879485 4.333121 0.000000 5.826070 4.964334 7.721935 7.112086 9.306358 7.973732 9.079974 9.782815 7.220487 10.372459 3.443210 4.665873 2.174242 3.929311 1.095230 3.445095 2.181084 7.736826 9.708865 10.847627 8.148900 6.612545 6.756398 10.050870 11.171971 10.918114 2.526293 5.022459 0.000000 4.812242 5.851002 7.082060 6.200453 8.204621 6.828582 8.402013 8.893592 6.913451 9.105237 3.441304 4.720122 3.924495 2.174482 3.444597 1.095336 2.179825 6.406410 9.185275 9.969455 7.842332 6.974470 6.063370 8.884300 10.135906 9.214227 5.019331 2.518867 4.349289 0.000000 6.102536 6.201084 8.310008 7.536224 9.704111 8.296162 9.704152 10.322391 7.907503 10.678817 3.923261 5.413668 3.438722 3.441512 2.180723 2.180251 1.095848 7.908940 10.417510 11.418909 8.844866 7.623421 7.170268 10.364971 11.628425 10.989877 4.356545 4.352843 2.511820 2.509693 0.000000 C15H14O2 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 0 212.15929999999992 AuxInfo=1/0/N:10,9,17,15,16,13,14,8,7,6,5,3,11,4,12,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;;s4s5;s3;s5s7;s3;s5;;s1s2s11;s11;s11;s13;s14;s15s16;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1412900 0.2211997 0.2047652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7546 LenP2D= 24759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.182544454142 -729.279415391106 -0.096870936964 -729.304906121618 -0.025490730512 -728.977607267801 0.327298853817 -729.478922717841 -0.501315450040 -729.498445788091 -0.019523070249 -729.502629829028 -0.004184040938 -729.502758519481 -0.000128690453 -729.502780324207 -0.000021804726 -729.502797639211 -0.000017315004 -729.502797496026 0.000000143185 -729.502797922140 -0.000000426114 -729.502797967595 -0.000000045455 -729.502798018683 -0.000000051087 -729.502798020280 -0.000000001597 -729.502798020373 -0.000000000093 -729.502798020380 -0.000000000008 -729.502798020 17 7.257931454393e+02 -3.874602114210e+03 1.331389217568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 4.53D+02 9.84D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 9.92D+01 1.69D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 4.23D-01 8.25D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.07D-04 1.21D-03. 66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.57D-08 1.14D-05. 9 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 1.53D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 8.83D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.069 0.528 145.545 -4.313 10.894 113.923 412.524 -10.290 280.454 -12.367 47.988 228.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.200S 2018-02-10T12:58:14.000+01:00 -18.81022 -18.76205 -10.03336 -9.96192 -9.93227 -9.92320 -9.92049 -9.91977 -9.91949 -9.91926 -9.91749 -9.91666 -9.90431 -9.90428 -9.90157 -9.89246 -9.88765 -1.01057 -0.93805 -0.79241 -0.78124 -0.71653 -0.70669 -0.68845 -0.67537 -0.65128 -0.60758 -0.58833 -0.56246 -0.54871 -0.53871 -0.49914 -0.47843 -0.44342 -0.43831 -0.43038 -0.41623 -0.40587 -0.39660 -0.39038 -0.38583 -0.38229 -0.37612 -0.36713 -0.35771 -0.35302 -0.34166 -0.33409 -0.32933 -0.32458 -0.31201 -0.30780 -0.30499 -0.29524 -0.26594 -0.24110 -0.23930 -0.23450 -0.21841 -0.20709 -0.09084 -0.04935 -0.03635 -0.03124 -0.00039 0.06360 0.08802 0.09631 0.09635 0.10033 0.11025 0.11974 0.12300 0.13133 0.13645 0.14553 0.15026 0.15280 0.15776 0.16102 0.16809 0.17142 0.17645 0.18435 0.19063 0.20204 0.20519 0.21161 0.22822 0.23577 0.24526 0.24969 0.26063 0.26568 0.26900 0.27324 0.28021 0.28793 0.29749 0.31110 0.32010 0.32432 0.32461 0.33263 0.34592 0.35336 0.35844 0.35968 0.37232 0.37447 0.37766 0.38329 0.38897 0.39232 0.39799 0.39990 0.40645 0.41165 0.41769 0.42304 0.42489 0.43116 0.43591 0.45430 0.46278 0.47109 0.48574 0.49812 0.51389 0.51921 0.53714 0.55519 0.56566 0.58701 0.60308 0.61675 0.63148 0.64198 0.65559 0.66025 0.68329 0.70129 0.71087 0.73120 0.74907 0.76959 0.78359 0.82507 0.85659 0.88808 0.89418 0.90821 0.91664 0.92804 0.94226 0.95647 0.96638 0.97503 1.00249 1.01128 1.02209 1.04001 1.05393 1.08208 1.08739 1.10438 1.11847 1.14574 1.16612 1.17266 1.19136 1.23820 1.25648 1.27368 1.29479 1.31831 1.34516 1.44135 1.47963 1.72467 1.78383 22.26405 22.32101 22.47408 22.53475 22.54277 22.57988 22.58239 22.62419 22.64327 22.65293 22.66652 22.67934 22.69459 22.76167 22.79384 41.54588 41.56944 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.334482 -0.222044 0.326311 0.281942 0.476870 -0.528349 -0.378657 -0.406554 -0.816889 -0.809112 0.237032 0.142024 -0.336277 -0.338616 -0.223023 -0.218362 -0.222429 0.253817 0.230780 0.229911 0.223069 0.268519 0.232162 0.227383 0.225094 0.235232 0.269906 0.274793 0.234216 0.232401 0.233331 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 O O C C C C C C C C C C C C C C C -0.334482 -0.222044 0.326311 0.281942 0.476870 -0.274531 -0.147877 -0.176643 -0.093139 -0.121403 0.237032 0.142024 -0.066371 -0.063823 0.011193 0.014039 0.010902 0.00000 3.02965384e-01 -3.99846996e-01 -5.99304618e-01 2.49069321e+02 5.27627598e-01 1.45545466e+02 -4.31310595e+00 1.08941587e+01 1.13922720e+02 -23.8758 -2.3886 -0.0006 0.0002 0.0007 3.8717 7.5171 31.0874 37.6802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8087 30.9129 37.6408 60.8037 79.2431 126.9607 149.9728 161.3005 172.2998 221.1501 272.8414 290.0313 309.6725 322.1263 404.2835 418.6836 435.8105 449.6519 456.3051 485.4536 561.9004 587.8433 614.0341 670.7092 675.0434 701.6065 706.9790 726.5473 750.0503 790.5278 795.9950 824.1391 865.9048 890.5587 912.9687 955.8435 956.1914 988.7211 990.3577 997.4756 1008.3935 1009.5632 1013.9944 1036.2616 1046.4336 1050.6295 1083.9508 1092.9462 1156.9533 1174.1982 1181.8108 1208.4762 1231.3689 1256.2943 1278.6804 1315.2059 1368.2826 1390.0966 1396.1949 1397.0509 1407.9556 1438.2073 1464.3070 1469.0013 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