Gaussian 09 GINC-KIMIK2132 CBGUSER 000076419 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22841.inp" -scrdir="/scratch/" chk=000076419.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076419 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 2 3 7 4 10 5 6 9 12 8 14 9 15 11 16 11 13 17 18 19 20 21 22 23 24 25 26 27 1.4043 1.4152 1.4045 1.3951 1.5002 1.4043 1.4045 1.3917 1.4943 1.3952 1.0888 1.3951 1.088 1.3952 1.0868 1.3916 1.4915 1.0869 1.0912 1.096 1.0959 1.0869 1.095 1.0962 1.095 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 9 3 3 8 3 3 9 1 1 11 5 5 11 4 4 6 2 2 2 18 18 19 7 7 8 4 4 4 22 22 23 8 8 8 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 7 4 10 10 5 6 6 9 12 12 8 14 14 9 15 15 11 16 16 11 13 13 6 17 17 18 19 20 19 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 119.2835 121.445 119.2715 120.6765 121.0685 118.2549 119.2795 119.2715 121.449 120.0455 121.2048 118.7497 120.6778 119.8547 119.4674 120.6724 120.5358 118.7918 120.6772 122.0746 117.2482 120.0508 119.972 119.9772 120.0506 121.0224 118.927 115.6212 109.9355 109.9346 105.9904 105.9549 109.1559 120.0432 119.2389 120.7178 110.9473 111.3981 110.9454 106.5472 110.2851 106.5419 111.0215 111.3037 110.0705 106.9715 108.7754 108.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 1 4 4 4 1 1 6 6 1 1 5 5 2 2 12 12 2 2 2 9 9 9 3 3 14 14 3 3 15 15 1 1 16 16 5 5 13 13 5 5 5 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 10 4 10 5 6 5 6 11 16 11 16 9 12 9 12 18 19 20 18 19 20 8 14 8 14 9 15 9 15 6 17 6 17 22 23 24 22 23 24 11 13 11 13 4 17 4 17 8 21 8 21 7 21 7 21 25 26 27 25 26 27 0.0051 179.9096 179.9998 -0.0958 179.9953 -0.0006 0.0006 -179.9953 -179.9998 0.0431 -0.0052 -179.9622 -0.0048 179.9948 -179.9119 0.0877 179.9053 -60.1654 60.0231 -0.1879 119.7414 -120.0702 0.0044 179.8973 -179.9998 -0.1069 -0.0043 -179.9942 179.9999 0.01 -0.0001 179.9976 -179.9998 -0.0021 61.4637 179.9888 -61.494 -118.5367 -0.0116 118.5057 -0.0047 -179.955 -179.8981 0.1517 0.0047 -179.993 179.9948 -0.0029 0.0049 -179.8874 179.964 0.0717 0.0001 179.8908 179.9503 -0.159 34.1388 153.1843 -86.3592 -145.8115 -26.766 93.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5368 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.28D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00708 0.00841 0.01555 0.01632 0.01664 0.01883 0.01997 0.02003 0.02083 0.02089 0.02092 0.02094 0.02114 0.02149 0.02165 0.02177 0.02190 0.06912 0.07033 0.07071 0.07236 0.07248 0.07252 0.12999 0.15568 0.15846 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16020 0.16060 0.16232 0.16382 0.22028 0.22512 0.23350 0.23573 0.24470 0.24680 0.25009 0.25113 0.30591 0.32545 0.32996 0.33735 0.34084 0.34121 0.34136 0.34193 0.34228 0.34239 0.34383 0.34482 0.34928 0.35050 0.35143 0.35174 0.35238 0.35571 0.36509 0.41328 0.41618 0.42319 0.42852 0.44891 0.45454 0.45802 0.46010 0.49705 0.51041 RFO step: Lambda=-2.36917243D-08. 1 2 0.00054570 0.00000039 0.00000037 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.73440 2.73683 2.71581 2.66672 2.87385 2.71111 2.70458 2.71391 2.87736 2.64271 2.07469 2.63308 2.07230 2.63670 2.06882 2.71477 2.86871 2.07259 2.07940 2.09197 2.09206 2.07391 2.09094 2.08502 2.09094 2.08529 2.09144 2.09157 2.09786 2.13642 2.04890 2.08674 2.07863 2.11781 2.09055 2.07273 2.11991 2.08399 2.13466 2.06454 2.12810 2.06479 2.09029 2.09831 2.08142 2.10346 2.11903 2.08552 2.07864 2.05958 2.12885 2.09475 2.12674 2.06633 2.09011 1.95546 1.94347 1.94333 1.87571 1.87551 1.86605 2.12021 2.08950 2.07348 1.95438 1.93114 1.95411 1.87530 1.86969 1.87518 1.94687 1.94193 1.94181 1.88157 1.88137 1.86682 -0.00002 -3.14151 3.14154 0.00005 -3.14138 0.00039 0.00025 -3.14117 3.14125 -0.00052 -0.00038 3.14104 -0.00038 3.14108 3.14110 -0.00062 -3.13987 -1.03852 1.04231 0.00183 2.10318 -2.09917 0.00014 -3.14154 3.14155 -0.00013 -0.00036 3.14123 3.14142 -0.00018 0.00043 -3.14113 -3.14105 0.00058 1.04971 3.14130 -1.05062 -2.09201 -0.00042 2.09085 -0.00039 3.14066 3.14129 -0.00084 -0.00005 3.14151 3.14155 -0.00007 0.00013 -3.14154 -3.14129 0.00022 0.00026 -3.14125 -3.14080 0.00087 0.00858 2.11045 -2.09296 -3.13356 -1.03169 1.04809 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00005 0.00002 -0.00010 0.00005 0.00004 0.00000 0.00005 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00004 -0.00007 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00004 0.00001 -0.00004 -0.00007 0.00011 0.00001 -0.00008 0.00007 0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00005 0.00003 -0.00001 -0.00009 0.00015 -0.00003 -0.00010 0.00008 0.00007 0.00001 0.00011 0.00005 -0.00010 -0.00006 -0.00014 -0.00010 0.00005 0.00009 0.00008 0.00013 -0.00003 -0.00003 0.00003 0.00003 -0.00031 -0.00031 -0.00035 -0.00037 -0.00037 -0.00041 0.00007 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00001 -0.00010 -0.00006 -0.00001 -0.00010 -0.00006 -0.00001 0.00006 0.00013 0.00014 0.00021 0.00003 0.00001 0.00003 0.00001 0.00005 0.00011 0.00000 0.00007 -0.00012 -0.00018 -0.00019 -0.00025 0.00059 0.00048 0.00062 0.00066 0.00055 0.00069 0.00001 -0.00001 -0.00004 -0.00007 -0.00001 0.00000 0.00004 0.00008 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00008 0.00000 -0.00006 0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00014 -0.00004 0.00000 0.00006 -0.00015 0.00007 0.00004 0.00010 0.00006 0.00004 -0.00011 0.00001 -0.00013 0.00007 0.00008 0.00010 0.00010 0.00001 0.00001 0.00004 0.00004 -0.00123 -0.00127 -0.00124 -0.00126 -0.00130 -0.00127 -0.00013 0.00011 0.00002 0.00026 0.00006 0.00009 -0.00009 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00013 0.00032 -0.00012 0.00008 0.00003 0.00004 0.00000 0.00001 -0.00010 -0.00010 -0.00010 -0.00010 -0.00002 -0.00001 -0.00021 -0.00021 -0.00033 -0.00024 -0.00036 -0.00013 -0.00004 -0.00016 0.00004 0.00001 -0.00009 -0.00012 0.00001 -0.00010 0.00009 0.00013 0.00000 0.00006 0.00000 -0.00010 0.00001 0.00002 0.00002 -0.00009 -0.00008 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00000 -0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00004 -0.00006 0.00009 -0.00001 -0.00012 0.00012 0.00000 -0.00006 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00006 0.00010 -0.00003 -0.00004 -0.00007 0.00015 0.00006 0.00020 0.00011 -0.00007 -0.00017 -0.00012 -0.00023 0.00012 0.00017 0.00018 0.00023 -0.00002 -0.00002 0.00007 0.00007 -0.00154 -0.00158 -0.00158 -0.00163 -0.00167 -0.00167 -0.00006 0.00011 0.00005 0.00021 0.00007 0.00010 -0.00003 0.00000 -0.00008 -0.00007 -0.00008 -0.00007 -0.00017 -0.00014 -0.00009 -0.00017 -0.00014 -0.00009 0.00019 0.00045 0.00002 0.00029 0.00005 0.00004 0.00002 0.00001 -0.00005 0.00001 -0.00010 -0.00004 -0.00013 -0.00020 -0.00039 -0.00046 0.00026 0.00024 0.00025 0.00053 0.00051 0.00053 2.73444 2.73684 2.71572 2.66660 2.87386 2.71101 2.70467 2.71404 2.87736 2.64277 2.07469 2.63299 2.07231 2.63672 2.06884 2.71469 2.86863 2.07259 2.07939 2.09199 2.09202 2.07391 2.09095 2.08499 2.09095 2.08530 2.09145 2.09157 2.09787 2.13643 2.04889 2.08674 2.07859 2.11785 2.09056 2.07271 2.11991 2.08401 2.13469 2.06448 2.12812 2.06483 2.09024 2.09830 2.08133 2.10355 2.11903 2.08553 2.07862 2.05954 2.12880 2.09484 2.12673 2.06622 2.09024 1.95546 1.94341 1.94332 1.87571 1.87555 1.86608 2.12023 2.08947 2.07349 1.95439 1.93116 1.95409 1.87530 1.86963 1.87522 1.94684 1.94199 1.94191 1.88154 1.88134 1.86675 0.00012 -3.14145 -3.14144 0.00017 -3.14145 0.00022 0.00012 -3.14140 3.14137 -0.00035 -0.00020 3.14127 -0.00040 3.14106 3.14117 -0.00055 -3.14141 -1.04010 1.04073 0.00020 2.10151 -2.10085 0.00008 -3.14144 -3.14159 0.00008 -0.00028 3.14133 3.14139 -0.00019 0.00035 -3.14120 -3.14112 0.00051 1.04954 3.14117 -1.05071 -2.09218 -0.00055 2.09075 -0.00021 3.14111 3.14131 -0.00055 0.00001 3.14155 3.14158 -0.00006 0.00008 -3.14153 -3.14139 0.00018 0.00013 -3.14145 -3.14120 0.00041 0.00884 2.11070 -2.09270 -3.13303 -1.03117 1.04861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003554 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.633361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 2 3 7 4 10 5 6 9 12 8 14 9 15 11 16 11 13 17 18 19 20 21 22 23 24 25 26 27 1.447 1.4483 1.4371 1.4112 1.5208 1.4347 1.4312 1.4361 1.5226 1.3985 1.0979 1.3934 1.0966 1.3953 1.0948 1.4366 1.5181 1.0968 1.1004 1.107 1.1071 1.0975 1.1065 1.1033 1.1065 1.1035 1.1067 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 9 3 3 8 3 3 9 1 1 11 5 5 11 4 4 6 2 2 2 18 18 19 7 7 8 4 4 4 22 22 23 8 8 8 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 7 4 10 10 5 6 6 9 12 12 8 14 14 9 15 15 11 16 16 11 13 13 6 17 17 18 19 20 19 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.1986 122.408 117.3934 119.5615 119.0969 121.3417 119.7796 118.7587 121.4617 119.404 122.3068 118.2892 121.9314 118.3039 119.7647 120.224 119.2568 120.5192 121.4112 119.4914 119.0973 118.0053 121.9743 120.0204 121.8532 118.3921 119.7547 112.0396 111.3524 111.3445 107.4702 107.459 106.9169 121.4791 119.7193 118.8016 111.9779 110.6462 111.9624 107.4467 107.1252 107.44 111.5475 111.2644 111.2577 107.806 107.7947 106.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 1 4 4 4 1 1 6 6 1 1 5 5 2 2 12 12 2 2 2 9 9 9 3 3 14 14 3 3 15 15 1 1 16 16 5 5 13 13 5 5 5 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.404320 0.000000 1.415244 2.432957 0.000000 2.432576 1.395080 2.808527 0.000000 2.432892 3.712076 1.404302 4.212757 0.000000 2.432963 2.788869 1.404500 2.414106 2.450057 0.000000 1.404500 2.450025 2.432963 3.723756 2.788774 3.712270 0.000000 2.808488 4.212738 2.432641 5.060404 1.395155 3.723855 2.413975 0.000000 2.808381 2.414016 2.432711 1.391747 3.723735 1.395112 4.212810 4.865295 0.000000 2.529290 1.500235 3.819530 2.485666 4.962181 4.288626 2.912528 5.158395 3.772746 0.000000 2.432838 3.723834 2.808523 4.865358 2.414036 4.212951 1.395191 1.391620 5.060502 4.307592 0.000000 3.808817 2.517777 4.302578 1.494277 5.706867 3.772218 4.967762 6.526005 2.484026 2.879794 6.217116 0.000000 4.299995 5.704235 3.796075 6.517515 2.500034 4.949873 3.779936 1.491506 6.202167 6.614866 2.497074 7.994715 0.000000 3.421751 4.592538 2.163288 4.854370 1.088796 2.691093 3.877529 2.150919 4.080844 5.933068 3.396731 6.322961 2.697922 0.000000 3.425577 3.876668 2.170046 3.391370 2.702586 1.087988 4.598802 4.092160 2.142930 5.376144 4.863645 4.626449 5.081370 2.484995 0.000000 2.185157 2.728341 3.434258 4.117300 3.874653 4.612689 1.086811 3.379077 4.884168 2.583322 2.125132 5.132550 4.621667 4.963206 5.568568 0.000000 3.895104 3.405862 3.408477 2.162714 4.591122 2.143459 5.299448 5.823702 1.086851 4.647424 6.116551 2.697318 7.091049 4.760921 2.444823 5.958721 0.000000 3.472002 2.203913 4.636216 2.643892 5.880466 4.843339 3.997547 6.193590 4.033912 1.091206 5.392577 2.419861 7.664484 6.792642 5.905926 3.649634 4.719314 0.000000 2.833409 2.138476 4.161563 3.201666 5.163490 4.783352 2.890596 5.186269 4.403013 1.095969 4.214612 3.621733 6.582838 6.170179 5.853162 2.376800 5.302597 1.746648 0.000000 2.832444 2.138450 4.161758 3.203608 5.163095 4.784805 2.887463 5.184699 4.405219 1.095950 4.211850 3.624309 6.580876 6.170773 5.854858 2.372216 5.305366 1.746225 1.786205 0.000000 3.410847 4.594436 3.895402 5.826332 3.403974 5.299771 2.146969 2.159484 6.117880 4.921368 1.086944 7.111777 2.715722 4.299478 5.936842 2.423768 7.182940 6.010023 4.696678 4.693864 0.000000 4.169956 2.847508 4.810300 2.145214 6.189280 4.408864 5.194061 6.908523 3.202472 2.864710 6.486547 1.095037 8.381612 6.860524 5.286672 5.226525 3.442409 2.237385 3.777212 3.327789 7.315811 0.000000 4.584199 3.427849 4.799152 2.151710 6.179405 3.965136 5.849226 7.156786 2.571390 3.966356 7.017025 1.096226 8.583341 6.639691 4.618256 6.123090 2.315720 3.497692 4.684331 4.687295 7.969712 1.756298 0.000000 4.170000 2.847666 4.810208 2.145170 6.189195 4.408680 5.194202 6.908499 3.202246 2.863826 6.486619 1.095010 8.381799 6.859934 5.286395 5.226551 3.442054 2.237762 3.323708 3.778074 7.315477 1.797100 1.756216 0.000000 4.802756 6.179643 4.044422 6.828628 2.669124 4.996951 4.510343 2.143939 6.327189 7.224030 3.345555 8.317823 1.095349 2.476661 4.925838 5.425986 7.117212 8.235672 7.320927 7.177966 3.677052 8.695839 8.803401 8.813889 0.000000 4.807357 6.189270 4.549930 7.141640 3.375432 5.793381 4.017238 2.147475 6.973903 6.916024 2.641791 8.584118 1.095401 3.700228 6.017066 4.673756 7.912176 7.993332 6.853778 6.730182 2.443443 8.867981 9.253144 8.960983 1.760725 0.000000 4.787690 6.166445 4.260127 6.952003 2.989008 5.349905 4.282334 2.131389 6.605852 7.071156 3.038988 8.419494 1.094456 3.069101 5.424152 5.090169 7.464903 8.111354 6.902211 7.160844 3.177373 8.912481 8.988640 8.703392 1.780258 1.778299 0.000000 1.8641365 0.5477739 0.4268301 -9.89167 -9.89123 -9.88913 -9.88859 -9.88857 -9.88134 -9.88094 -9.88052 -0.80148 -0.75901 -0.71200 -0.70366 -0.66477 -0.64484 -0.61839 -0.59015 -0.55899 -0.52408 -0.51296 -0.45737 -0.44500 -0.42703 -0.38972 -0.38934 -0.38369 -0.38040 -0.37490 -0.36041 -0.35885 -0.34581 -0.33394 -0.33107 -0.32951 -0.31926 -0.30592 -0.28154 -0.27816 -0.27284 -0.23905 -0.21066 -0.17634 -0.06172 -0.02146 0.00623 0.06278 0.08995 0.10225 0.10293 0.11714 0.12469 0.13433 0.13673 0.14215 0.15470 0.16022 0.16549 0.16754 0.16844 0.17770 0.18186 0.18608 0.19943 0.20734 0.22127 0.23954 0.24086 0.24749 0.25548 0.25843 0.27505 0.28754 0.29585 0.30134 0.30358 0.30977 0.32461 0.32923 0.34264 0.35833 0.36192 0.36512 0.38094 0.38631 0.39218 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90052 -9.89780 -9.89738 -9.89652 -9.89598 -9.89167 -9.89123 -9.88913 -9.88859 -9.88857 -9.88134 -9.88094 -9.88052 -0.80148 -0.75901 -0.71200 -0.70366 -0.66477 -0.64484 -0.61839 -0.59015 -0.55899 -0.52408 -0.51296 -0.45737 -0.44500 -0.42703 -0.38972 -0.38934 -0.38369 -0.38040 -0.37490 -0.36041 -0.35885 -0.34581 -0.33394 -0.33107 -0.32951 -0.31926 -0.30592 -0.28154 -0.27816 -0.27284 -0.23905 -0.21066 -0.17634 -0.06172 -0.02146 0.00623 0.06278 0.08995 0.10225 0.10293 0.11714 0.12469 0.13433 0.13673 0.14215 0.15470 0.16022 0.16549 0.16754 0.16844 0.17770 0.18186 0.18608 0.19943 0.20734 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1S 2S 27 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17424 0.81370 0.75469 0.41446 0.93839 0.92961 0.79534 -0.07534 -0.17705 0.20407 1.17431 0.81377 0.75222 0.38512 0.92940 0.90740 0.77773 -0.11520 -0.02075 0.21635 1.17427 0.81374 0.75965 0.36869 0.94234 0.93201 0.77831 -0.10821 -0.31597 0.19787 1.17433 0.81388 0.75544 0.37146 0.90910 0.93245 0.77354 -0.10938 -0.16615 0.21450 1.17432 0.81388 0.74734 0.57678 0.92724 0.93765 0.77601 0.16738 0.25251 0.25463 1.17433 0.81397 0.75079 0.54749 0.93084 0.93648 0.76829 0.15330 0.16281 0.25370 1.17433 0.81394 0.75069 0.54816 0.93216 0.94422 0.76002 0.04018 0.17207 0.25908 1.17435 0.81399 0.75837 0.34939 0.91530 0.93152 0.76157 -0.13403 -0.26660 0.20776 1.17435 0.81397 0.75218 0.53328 0.93699 0.93363 0.76416 0.19131 0.13132 0.25421 1.17413 0.81425 0.72139 0.73075 0.93887 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AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446984 0.000000 1.448266 2.509865 0.000000 2.469812 1.411170 2.871773 0.000000 2.493916 3.817500 1.434656 4.306310 0.000000 2.477964 2.864682 1.431200 2.473071 2.499980 0.000000 1.437143 2.527480 2.465383 3.800719 2.822203 3.772725 0.000000 2.894462 4.341307 2.477141 5.173258 1.398462 3.785593 2.470634 0.000000 2.830152 2.458436 2.448977 1.436139 3.767775 1.393368 4.266240 4.926077 0.000000 2.558655 1.520777 3.893140 2.556694 5.052172 4.385302 2.959004 5.264088 3.867142 0.000000 2.470293 3.802949 2.832271 4.939906 2.430267 4.263426 1.395284 1.436597 5.102198 4.354065 0.000000 3.887999 2.570325 4.392827 1.522635 5.827476 3.839549 5.097241 6.676455 2.540390 3.015987 6.338693 0.000000 4.412208 5.859154 3.878772 6.662514 2.551189 5.050749 3.850400 1.518058 6.298806 6.738403 2.559392 8.174397 0.000000 3.478156 4.688085 2.181103 4.931553 1.097877 2.714124 3.919993 2.164587 4.101364 6.022330 3.433492 6.418708 2.767678 0.000000 3.471775 3.961278 2.187461 3.466914 2.729025 1.096617 4.649824 4.123760 2.167015 5.481918 4.899182 4.707369 5.153492 2.481248 0.000000 2.193855 2.764683 3.463330 4.165761 3.916716 4.664465 1.094773 3.454126 4.924355 2.584901 2.151974 5.240449 4.711098 5.014567 5.616476 0.000000 3.926832 3.440890 3.443332 2.182507 4.655709 2.158990 5.363009 5.900247 1.096769 4.736575 6.172857 2.705512 7.206832 4.803233 2.494585 6.004903 0.000000 3.489088 2.186201 4.694269 2.674123 5.961559 4.915996 4.048829 6.296442 4.105291 1.100371 5.443855 2.523686 7.788412 6.868495 5.993054 3.667956 4.781218 0.000000 2.870936 2.182712 4.241514 3.292627 5.253160 4.892768 2.928593 5.287015 4.512962 1.107025 4.251913 3.779252 6.696079 6.263583 5.969287 2.366668 5.411588 1.779807 0.000000 2.872318 2.182647 4.242383 3.291268 5.254731 4.892443 2.931448 5.289538 4.511726 1.107070 4.254974 3.777195 6.699112 6.264837 5.968875 2.369955 5.409787 1.779716 1.778859 0.000000 3.460941 4.686198 3.929733 5.915869 3.420385 5.360894 2.160907 2.188015 6.174078 4.977699 1.097468 7.253730 2.747561 4.336700 5.979354 2.471740 7.252469 6.077383 4.739263 4.742720 0.000000 4.275159 2.915143 4.931983 2.191747 6.343129 4.508301 5.350435 7.093856 3.285546 3.005826 6.638696 1.106478 8.595951 6.991635 5.399306 5.357876 3.478157 2.342207 3.928836 3.500680 7.488369 0.000000 4.642179 3.472522 4.857560 2.172673 6.265263 3.995696 5.956960 7.271066 2.602662 4.103270 7.111807 1.103346 8.727510 6.695522 4.663805 6.216425 2.297562 3.617328 4.845140 4.842769 8.085594 1.781493 0.000000 4.274847 2.915232 4.931240 2.191552 6.342230 4.507531 5.350317 7.093035 3.284984 3.006792 6.638255 1.106478 8.594773 6.990581 5.398453 5.358259 3.477704 2.342545 3.504191 3.928395 7.488048 1.780337 1.781418 0.000000 4.940611 6.361489 4.101624 6.970817 2.668691 5.038848 4.648989 2.180059 6.383412 7.407801 3.483459 8.493096 1.103487 2.422205 4.903063 5.602177 7.179187 8.411625 7.439542 7.440220 3.820984 8.975203 8.922647 8.975505 0.000000 4.915393 6.338366 4.526902 7.217812 3.286940 5.731640 4.196740 2.178995 6.935720 7.100928 2.872936 8.707347 1.106741 3.544250 5.872173 4.935744 7.862409 8.166571 7.111365 6.889805 2.792932 9.007763 9.303489 9.179846 1.785910 0.000000 4.914776 6.337497 4.522336 7.214326 3.281299 5.724737 4.200707 2.178966 6.929726 7.102826 2.879174 8.703899 1.106812 3.535196 5.863251 4.942076 7.855290 8.167358 6.888917 7.119249 2.804765 9.179209 9.298580 9.002981 1.785839 1.778930 0.000000 1.7966706 0.5265661 0.4103844 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5354 LenP2D= 18471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.830062943888 -502.934574357527 -0.104511413640 -503.091413582634 -0.156839225106 -503.090742803558 0.000670779076 -503.092718470492 -0.001975666934 -503.092860794684 -0.000142324192 -503.092871086472 -0.000010291788 -503.092872530127 -0.000001443655 -503.092798490773 0.000074039354 -503.092798532971 -0.000000042199 -503.092798543927 -0.000000010955 -503.092798616251 -0.000000072325 -503.092798618785 -0.000000002534 -503.092798618961 -0.000000000176 -503.092798618979 -0.000000000018 -503.092798618971 0.000000000008 -503.092798619 16 5.012945448817e+02 -2.644755888875e+03 9.017783385074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91421127e-02 -1.65277452e-01 -1.87169526e-02 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 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 -0.003251333 -0.009209568 0.000129426 -0.030223750 -0.006224044 0.000021303 0.005017572 0.010937317 -0.000732969 -0.009544231 -0.012203108 0.000026572 0.013918486 -0.001905432 -0.000023868 -0.016764128 0.015657955 0.000067391 0.020480444 -0.014753889 -0.000671121 0.009461304 0.025218848 0.002380948 0.020314379 0.025041517 0.000044224 0.004073576 -0.008618505 0.000115000 -0.017639231 -0.022561737 -0.000452510 -0.009368861 0.005317382 -0.000018550 0.008029300 0.001420918 0.003437340 0.001095903 0.005463184 0.000494856 0.004534495 0.004742959 -0.000009688 -0.005555723 -0.003589940 0.000144959 -0.005555316 0.003248204 -0.000010326 -0.005130033 0.004710941 -0.000013550 0.004139164 -0.007232957 -0.003384624 0.004178024 -0.007268110 0.003345202 0.005502929 -0.003582671 0.000357687 -0.004681803 -0.006379113 0.002762917 -0.001626063 0.005273412 0.000005449 -0.004696788 -0.006393924 -0.002776039 0.002702191 0.005997431 0.000577679 0.004316276 -0.004670798 0.000353397 0.006273219 0.001563728 -0.006171105 0.030223750 0.008902581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.105837847621 -503.106052856339 -0.000215008718 -503.106014552448 0.000038303891 -503.106014479506 0.000000072942 -503.106014673850 -0.000000194345 -503.106014699361 -0.000000025511 -503.106014709616 -0.000000010255 -503.106014710227 -0.000000000611 -503.106014710281 -0.000000000054 -503.106014710293 -0.000000000012 -503.106014710 10 5.003603391113e+02 -2.617659632396e+03 8.887739088290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O 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 -9.909150 -9.907528 -9.907213 -9.906030 -9.905259 -9.897849 -9.897423 -9.896120 -9.895230 -9.895006 -9.888806 -9.888782 -9.887991 -0.788155 -0.748811 -0.705620 -0.694378 -0.661056 -0.640624 -0.615103 -0.589774 -0.552762 -0.521253 -0.509826 -0.452051 -0.440147 -0.425390 -0.387292 -0.383518 -0.380439 -0.376753 -0.368401 -0.359255 -0.355506 -0.345726 -0.335181 -0.331405 -0.325734 -0.322910 -0.307695 -0.284860 -0.276738 -0.269786 -0.237144 -0.206055 -0.180817 -0.061084 -0.031071 0.001617 0.053044 0.086073 0.097759 0.101593 0.112354 0.118479 0.132021 0.132249 0.137586 0.149399 0.153871 0.158894 0.164459 0.166281 0.170884 0.179883 0.183514 0.194676 0.196985 0.210034 0.234452 0.241946 0.242203 0.249810 0.254072 0.259995 0.278507 0.291721 0.293391 0.298052 0.313757 0.322276 0.324488 0.335607 0.348859 0.357145 0.363597 0.365989 0.378838 0.382270 0.387458 0.388162 0.399937 0.401326 0.408754 0.418545 0.430725 0.437548 0.441402 0.455163 0.482638 0.482989 0.499134 0.506241 0.528524 0.534315 0.554634 0.565528 0.595293 0.611695 0.639347 0.642407 0.681965 0.688019 0.706128 0.769255 0.812153 0.821913 0.854919 0.877910 0.893729 0.905981 0.942344 0.951024 0.980676 0.998677 1.016159 1.024938 1.037253 1.052362 1.069043 1.096194 1.106906 1.123543 1.125838 1.162416 1.182701 1.207531 1.232058 1.243545 1.283454 1.317462 1.349982 1.386612 1.437972 1.452334 22.291722 22.486700 22.580346 22.586301 22.617119 22.632621 22.646180 22.654085 22.708357 22.730842 22.750555 22.788808 22.824825 15.956139 15.955555 15.955212 15.953447 15.953315 15.954216 15.954392 15.954457 15.954240 15.953539 15.956033 15.955867 15.955564 1.469616 1.485363 1.522289 1.505724 1.540916 1.454808 1.490827 1.512374 1.456696 1.451894 1.457001 1.195445 1.161535 1.376842 1.218178 1.232871 0.880932 1.273801 0.920038 1.281416 0.963951 1.268006 1.176207 1.239798 1.297349 0.965696 1.357067 1.558400 1.459140 1.040383 1.129682 1.198870 1.225075 1.370697 1.449608 1.412397 1.569831 1.111628 1.055701 1.097404 1.130565 1.002851 1.520177 1.149771 0.965826 1.131347 1.069058 1.148416 1.027977 1.085082 1.188774 1.129405 0.908905 1.236997 1.123298 1.083486 1.312595 1.258038 1.222525 1.224373 1.501040 1.362843 1.515411 1.223931 1.417406 1.294988 1.190059 1.447646 1.506909 1.942614 1.689600 1.973717 1.944938 1.371551 1.904298 1.551639 1.401391 2.168995 2.125752 1.553782 2.103356 2.358674 2.184943 2.151741 1.510449 2.150314 1.475287 2.233166 1.524651 2.160531 1.571307 2.217944 2.692016 2.521271 1.567103 2.303837 2.578716 2.326131 3.387260 2.663962 2.532759 2.225499 2.197526 2.322888 2.176695 2.323335 3.125188 3.130049 2.975160 2.948632 3.004048 2.974343 2.902717 2.953160 2.507914 2.949590 2.527656 2.831941 2.642969 2.653094 2.565227 2.778820 2.747665 2.799361 2.932530 2.992272 2.660631 2.715553 2.723715 2.744997 2.874045 2.871059 57.412205 57.410343 57.407382 57.408024 57.408923 57.399727 57.387834 57.393247 57.401765 57.404071 57.396274 57.390026 57.381615 5.003603391113D+02 PT1211.300S 2017-06-10T06:29:58.000+02:00 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 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 0.227892 0.179653 0.457299 0.330837 -0.627747 -0.492011 -0.394848 0.488370 -0.485394 -0.870370 -0.465479 -0.859587 -0.819366 0.246507 0.238288 0.249749 0.238593 0.263612 0.235719 0.235673 0.238443 0.232998 0.234076 0.232948 0.225392 0.222201 0.236550 0.00000 -9.89785 -9.89742 -9.89612 -9.89523 -9.89501 -9.88881 -9.88878 -9.88799 -0.78816 -0.74881 -0.70562 -0.69438 -0.66106 -0.64062 -0.61510 -0.58977 -0.55276 -0.52125 -0.50983 -0.45205 -0.44015 -0.42539 -0.38729 -0.38352 -0.38044 -0.37675 -0.36840 -0.35926 -0.35551 -0.34573 -0.33518 -0.33140 -0.32573 -0.32291 -0.30769 -0.28486 -0.27674 -0.26979 -0.23714 -0.20605 -0.18082 -0.06108 -0.03107 0.00162 0.05304 0.08607 0.09776 0.10159 0.11235 0.11848 0.13202 0.13225 0.13759 0.14940 0.15387 0.15889 0.16446 0.16628 0.17088 0.17988 0.18351 0.19468 0.19699 0.21003 0.23445 0.24195 0.24220 0.24981 0.25407 0.26000 0.27851 0.29172 0.29339 0.29805 0.31376 0.32228 0.32449 0.33561 0.34886 0.35715 0.36360 0.36599 0.37884 0.38227 0.38746 0.38816 0.39994 0.40133 0.40875 0.41855 0.43073 0.43755 0.44140 0.45516 0.48264 0.48299 0.49913 0.50624 0.52852 0.53431 0.55463 0.56553 0.59529 0.61170 0.63935 0.64241 0.68196 0.68802 0.70613 0.76925 0.81215 0.82191 0.85492 0.87791 0.89373 0.90598 0.94234 0.95102 0.98068 0.99868 1.01616 1.02494 1.03725 1.05236 1.06904 1.09619 1.10691 1.12354 1.12584 1.16242 1.18270 1.20753 1.23206 1.24355 1.28345 1.31746 1.34998 1.38661 1.43797 1.45233 22.29172 22.48670 22.58035 22.58630 22.61712 22.63262 22.64618 22.65408 22.70836 22.73084 22.75055 22.78881 22.82482 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90915 -9.90753 -9.90721 -9.90603 -9.90526 -9.89785 -9.89742 -9.89612 -9.89523 -9.89501 -9.88881 -9.88878 -9.88799 -0.78816 -0.74881 -0.70562 -0.69438 -0.66106 -0.64062 -0.61510 -0.58977 -0.55276 -0.52125 -0.50983 -0.45205 -0.44015 -0.42539 -0.38729 -0.38352 -0.38044 -0.37675 -0.36840 -0.35926 -0.35551 -0.34573 -0.33518 -0.33140 -0.32573 -0.32291 -0.30769 -0.28486 -0.27674 -0.26979 -0.23714 -0.20605 -0.18082 -0.06108 -0.03107 0.00162 0.05304 0.08607 0.09776 0.10159 0.11235 0.11848 0.13202 0.13225 0.13759 0.14940 0.15387 0.15889 0.16446 0.16628 0.17088 0.17988 0.18351 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0.05552 -0.36182 -0.05494 -0.10098 -0.07301 -0.35912 -0.21624 -0.19483 0.03385 0.23020 -0.03023 -0.87717 -1.16344 -0.17867 -0.28103 -0.16934 0.32806 -0.61428 0.68864 0.24339 -0.34074 -1.92022 0.15086 0.71501 -0.13085 -0.01584 -0.03681 0.12373 -0.13665 -0.25956 0.28545 -0.43828 -0.47936 -0.08851 -0.07420 -0.00851 -0.07694 -0.05894 -0.02344 0.05727 0.00352 -0.05297 -0.06199 0.04808 -0.06919 0.01150 -0.01856 -0.00817 -0.01115 -0.00887 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17434 0.81378 0.74981 0.48859 0.91720 0.91085 0.78094 -0.08442 -0.18346 0.21469 1.17438 0.81384 0.74962 0.43742 0.90932 0.89656 0.77115 -0.09328 -0.04763 0.22158 1.17435 0.81381 0.75566 0.43232 0.92388 0.91550 0.76894 -0.10555 -0.31893 0.20575 1.17441 0.81395 0.75284 0.42409 0.89403 0.91349 0.76616 -0.10393 -0.17070 0.22009 1.17436 0.81391 0.74818 0.58273 0.91441 0.93267 0.77120 0.19694 0.25062 0.26346 1.17437 0.81400 0.75113 0.55419 0.92551 0.92832 0.76487 0.15150 0.15655 0.25509 1.17436 0.81397 0.75021 0.55909 0.92452 0.93415 0.75866 0.04218 0.17019 0.26310 1.17441 0.81403 0.75638 0.38929 0.90278 0.91555 0.75590 -0.12466 -0.25618 0.21002 1.17440 0.81402 0.75195 0.54353 0.93252 0.91542 0.76165 0.17202 0.12194 0.25956 1.17417 0.81427 0.71966 0.74466 0.93208 0.88353 0.92004 0.26646 0.17649 0.22663 1.17439 0.81402 0.74937 0.56488 0.93128 0.91733 0.76317 0.12681 0.09107 0.25253 1.17419 0.81428 0.72216 0.73370 0.87396 0.93437 0.92103 0.16446 0.28427 0.22316 1.17420 0.81431 0.72335 0.73143 0.87623 0.93143 0.92282 0.15620 0.25578 0.22771 0.51671 0.24300 0.51639 0.24839 0.51880 0.23966 0.51736 0.25638 0.51431 0.23383 0.50833 0.25655 0.50830 0.25652 0.51640 0.25715 0.50868 0.25992 0.51286 0.25642 0.50867 0.25990 0.51146 0.26426 0.50796 0.26393 0.50789 0.26369 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 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 0.217684 0.167043 0.434269 0.315566 -0.648480 -0.475542 -0.390435 0.462471 -0.447011 -0.857993 -0.384830 -0.845580 -0.813452 0.240295 0.235213 0.241550 0.226264 0.251854 0.235125 0.235185 0.226448 0.231402 0.230719 0.231429 0.224274 0.228116 0.228415 0.00000 -5.91590516e-02 -1.91048644e-01 -5.13450459e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1504 -0.4856 -0.0131 0.5085 -66.3487 -70.0307 -82.7945 0.7343 -0.0301 0.3042 6.7092 3.0273 -9.7365 0.7343 -0.0301 0.3042 10.2566 11.3546 -0.9593 2.6870 2.1454 -0.2171 0.8192 -1.7481 0.1586 0.0340 -2635.6638 -822.4870 -111.8249 -43.8964 1.8218 -33.7390 -6.8943 3.2046 -10.1600 -576.7258 -494.6311 -176.9680 -1.9183 0.3594 -2.0371 0 -503.1060147 7.942E-9 2.064E-5 4.988162,2.250713,-7.238875,0.5459273,-0.0223801,0.2261876 C01 [X(C13H14)] -0.0591591 -0.1910486 -0.0051345 @ 0.000030240 -0.000018275 0.000011879 -0.000037055 0.000030736 0.000006838 0.000046812 -0.000018238 0.000013081 0.000011102 -0.000079740 -0.000019254 -0.000048265 0.000015483 -0.000011306 -0.000063346 0.000010154 -0.000005673 -0.000029094 0.000020253 0.000007023 0.000025397 -0.000035016 -0.000021268 0.000047856 0.000055758 -0.000003249 0.000006960 -0.000014123 0.000018401 0.000014441 0.000038358 0.000010450 0.000000547 0.000009190 0.000000611 -0.000034440 0.000007057 0.000008886 0.000003265 0.000000367 -0.000002736 0.000004927 -0.000002275 -0.000005229 0.000005060 -0.000004278 -0.000001533 -0.000010829 -0.000013828 -0.000006633 0.000003691 -0.000003975 0.000010497 -0.000002098 0.000000781 -0.000007550 0.000009635 0.000003723 -0.000007893 0.000000164 0.000003719 -0.000001062 -0.000001868 -0.000007268 -0.000000962 0.000000177 -0.000011785 -0.000000575 0.000001670 -0.000009676 -0.000000425 -0.000000540 0.000009909 0.000001360 0.000011516 0.000007247 -0.000000793 0.000004075 0.000005744 0.000007115 156.13909999999998 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076419 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18618.inp" -scrdir="/scratch/" chk=000076419-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 000076419 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 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 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 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 (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| 0.000112 0.000031 0.014470 0.003359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.455594e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.4193875604 158 368 158 46 46 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 27 27 27 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 0 156.13909999999998 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446984 0.000000 1.448266 2.509866 0.000000 2.469812 1.411170 2.871773 0.000000 2.493916 3.817500 1.434656 4.306310 0.000000 2.477964 2.864682 1.431200 2.473070 2.499980 0.000000 1.437143 2.527480 2.465383 3.800719 2.822203 3.772725 0.000000 2.894461 4.341307 2.477140 5.173257 1.398462 3.785592 2.470635 0.000000 2.830151 2.458436 2.448977 1.436138 3.767775 1.393369 4.266240 4.926077 0.000000 2.558655 1.520776 3.893140 2.556693 5.052171 4.385301 2.959003 5.264088 3.867141 0.000000 2.470293 3.802949 2.832271 4.939905 2.430267 4.263426 1.395284 1.436597 5.102198 4.354065 0.000000 3.888000 2.570325 4.392828 1.522635 5.827476 3.839549 5.097241 6.676455 2.540389 3.015987 6.338693 0.000000 4.412208 5.859154 3.878772 6.662513 2.551189 5.050749 3.850400 1.518058 6.298807 6.738402 2.559392 8.174397 0.000000 3.478156 4.688086 2.181103 4.931552 1.097877 2.714124 3.919993 2.164587 4.101365 6.022330 3.433491 6.418709 2.767678 0.000000 3.471774 3.961278 2.187460 3.466913 2.729024 1.096617 4.649824 4.123759 2.167015 5.481917 4.899181 4.707369 5.153492 2.481248 0.000000 2.193855 2.764683 3.463330 4.165761 3.916715 4.664465 1.094773 3.454126 4.924354 2.584901 2.151974 5.240449 4.711098 5.014567 5.616475 0.000000 3.926832 3.440890 3.443332 2.182507 4.655710 2.158990 5.363009 5.900246 1.096770 4.736574 6.172857 2.705512 7.206832 4.803234 2.494585 6.004902 0.000000 3.489088 2.186200 4.694269 2.674123 5.961559 4.915996 4.048828 6.296442 4.105291 1.100371 5.443855 2.523686 7.788412 6.868495 5.993054 3.667956 4.781218 0.000000 2.870937 2.182712 4.241515 3.292627 5.253160 4.892768 2.928593 5.287016 4.512962 1.107025 4.251914 3.779252 6.696080 6.263584 5.969287 2.366669 5.411588 1.779807 0.000000 2.872318 2.182647 4.242383 3.291268 5.254730 4.892443 2.931448 5.289538 4.511726 1.107070 4.254973 3.777196 6.699112 6.264836 5.968874 2.369954 5.409787 1.779716 1.778859 0.000000 3.460941 4.686198 3.929733 5.915869 3.420385 5.360894 2.160908 2.188015 6.174078 4.977699 1.097468 7.253731 2.747561 4.336700 5.979354 2.471740 7.252469 6.077384 4.739263 4.742720 0.000000 4.275159 2.915143 4.931984 2.191747 6.343129 4.508302 5.350435 7.093856 3.285546 3.005827 6.638697 1.106478 8.595951 6.991635 5.399307 5.357876 3.478157 2.342207 3.928836 3.500680 7.488370 0.000000 4.642179 3.472522 4.857560 2.172673 6.265263 3.995696 5.956959 7.271066 2.602661 4.103269 7.111807 1.103345 8.727511 6.695521 4.663805 6.216424 2.297562 3.617327 4.845139 4.842769 8.085594 1.781493 0.000000 4.274846 2.915232 4.931240 2.191553 6.342230 4.507531 5.350316 7.093035 3.284983 3.006791 6.638255 1.106478 8.594774 6.990581 5.398453 5.358258 3.477704 2.342544 3.504191 3.928395 7.488048 1.780337 1.781417 0.000000 4.940611 6.361489 4.101624 6.970817 2.668691 5.038848 4.648989 2.180059 6.383412 7.407800 3.483459 8.493096 1.103487 2.422205 4.903063 5.602177 7.179187 8.411625 7.439543 7.440220 3.820984 8.975204 8.922646 8.975505 0.000000 4.915393 6.338366 4.526903 7.217812 3.286940 5.731640 4.196740 2.178996 6.935720 7.100928 2.872936 8.707348 1.106741 3.544250 5.872173 4.935744 7.862409 8.166571 7.111366 6.889805 2.792932 9.007763 9.303489 9.179846 1.785911 0.000000 4.914776 6.337497 4.522335 7.214325 3.281299 5.724737 4.200707 2.178966 6.929726 7.102825 2.879174 8.703899 1.106811 3.535196 5.863250 4.942076 7.855290 8.167358 6.888917 7.119248 2.804764 9.179209 9.298580 9.002981 1.785840 1.778930 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:13,12,10,11,9,6,7,5,8,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s5;s4s6;s2;s7s8;s4;s8;s5;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7966710 0.5265661 0.4103844 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= 5671 NPrTT= 28756 LenC2= 5354 LenP2D= 18471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.867535635970 -502.962236778362 -0.094701142393 -503.104810035497 -0.142573257135 -503.103167886303 0.001642149194 -503.105799392518 -0.002631506216 -503.105961804583 -0.000162412065 -503.105967949826 -0.000006145243 -503.105969982785 -0.000002032959 -503.105998598884 -0.000028616099 -503.105998755621 -0.000000156737 -503.105998709339 0.000000046282 -503.105998790018 -0.000000080679 -503.105998791616 -0.000000001598 -503.105998791670 -0.000000000055 -503.105998791686 -0.000000000016 -503.105998791684 0.000000000002 -503.105998792 16 5.003604613950e+02 -2.617659907501e+03 8.887740597540e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.13D-15 1.19D-09 XBig12= 5.28D+02 1.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.13D-15 1.19D-09 XBig12= 1.24D+02 2.04D+00. 81 vectors produced by pass 2 Test12= 6.13D-15 1.19D-09 XBig12= 7.46D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 6.13D-15 1.19D-09 XBig12= 1.31D-04 1.67D-03. 49 vectors produced by pass 4 Test12= 6.13D-15 1.19D-09 XBig12= 1.53D-08 1.20D-05. 8 vectors produced by pass 5 Test12= 6.13D-15 1.19D-09 XBig12= 2.22D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 6.13D-15 1.19D-09 XBig12= 1.33D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.871 8.831 148.567 0.015 -0.002 69.642 410.557 31.785 317.996 0.027 0.007 109.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.800S 2017-06-10T06:35:03.000+02:00 -9.90915 -9.90752 -9.90721 -9.90603 -9.90526 -9.89785 -9.89742 -9.89612 -9.89523 -9.89500 -9.88880 -9.88878 -9.88799 -0.78815 -0.74881 -0.70562 -0.69438 -0.66106 -0.64062 -0.61510 -0.58977 -0.55276 -0.52125 -0.50982 -0.45205 -0.44015 -0.42539 -0.38729 -0.38352 -0.38044 -0.37675 -0.36840 -0.35925 -0.35551 -0.34573 -0.33518 -0.33140 -0.32573 -0.32290 -0.30769 -0.28486 -0.27674 -0.26978 -0.23714 -0.20606 -0.18082 -0.06108 -0.03107 0.00162 0.05305 0.08607 0.09777 0.10160 0.11236 0.11848 0.13202 0.13225 0.13759 0.14940 0.15388 0.15890 0.16446 0.16628 0.17088 0.17989 0.18351 0.19468 0.19699 0.21004 0.23446 0.24196 0.24221 0.24982 0.25407 0.25999 0.27851 0.29173 0.29340 0.29809 0.31376 0.32230 0.32448 0.33561 0.34886 0.35714 0.36361 0.36602 0.37886 0.38230 0.38746 0.38816 0.39995 0.40134 0.40876 0.41856 0.43075 0.43757 0.44141 0.45517 0.48262 0.48300 0.49913 0.50626 0.52852 0.53432 0.55464 0.56552 0.59529 0.61169 0.63935 0.64241 0.68197 0.68802 0.70612 0.76925 0.81214 0.82191 0.85490 0.87790 0.89373 0.90599 0.94234 0.95103 0.98068 0.99868 1.01617 1.02497 1.03725 1.05236 1.06905 1.09620 1.10691 1.12355 1.12584 1.16241 1.18271 1.20754 1.23206 1.24356 1.28345 1.31746 1.34998 1.38661 1.43797 1.45234 22.29173 22.48670 22.58035 22.58630 22.61712 22.63262 22.64618 22.65409 22.70836 22.73084 22.75056 22.78881 22.82483 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 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 0.217645 0.167031 0.434282 0.315662 -0.648416 -0.475504 -0.390460 0.462458 -0.447064 -0.858025 -0.384881 -0.845582 -0.813441 0.240296 0.235212 0.241556 0.226276 0.251859 0.235136 0.235198 0.226449 0.231393 0.230715 0.231415 0.224276 0.228109 0.228408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.217645 0.167031 0.434282 0.315662 -0.408121 -0.240293 -0.148904 0.462458 -0.220788 -0.135833 -0.158433 -0.152059 -0.132647 0.00000 -6.49201836e-02 1.89315748e-01 6.73412402e-04 2.16870794e+02 8.83095254e+00 1.48566801e+02 1.54481782e-02 -1.64536761e-03 6.96418894e+01 -10.5675 -0.0006 0.0002 0.0004 3.9698 12.9116 77.9593 89.0391 110.1593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.9361 89.0389 110.1553 142.8836 170.4892 195.0685 217.2905 252.8966 326.6771 335.7827 341.7906 403.7159 421.3368 472.8804 503.5967 522.9001 555.9586 560.3253 630.8751 660.2316 708.2915 782.9280 784.2142 819.7673 829.8409 861.2978 907.8343 925.8440 964.6730 970.9869 992.6415 1003.8813 1024.7718 1049.5942 1051.2403 1056.2601 1086.4377 1165.9735 1183.6647 1197.1867 1246.9387 1258.3864 1276.0656 1348.4793 1383.4523 1394.6647 1395.9974 1401.1200 1414.3480 1425.9217 1463.6223 1467.6018 1467.7425 1468.6786 1485.2573 1493.0362 1494.6476 1514.3959 1582.8757 1610.0142 1639.9121 2972.3768 2973.1352 2973.9452 3041.9856 3048.7103 3049.7605 3079.8389 3082.9715 3107.3964 3112.3577 3114.3891 3116.1972 3139.6037 3153.1248 1.4761 1.7074 1.8417 1.2691 1.0968 3.2728 3.0605 3.0079 3.1306 2.6216 3.4736 4.4076 3.0055 3.6190 4.2340 2.7842 5.7106 3.1079 4.4273 3.0040 5.9636 1.8127 4.6852 1.6336 1.4980 2.6327 1.5259 2.8646 1.3579 1.3573 1.5018 1.5986 1.4466 1.5629 1.6450 2.3565 2.0768 1.3064 1.6661 1.5267 2.2504 3.6862 1.6130 2.4134 2.7349 1.3028 1.2410 1.2026 3.9189 7.0484 1.3029 1.2257 1.0485 1.0468 1.5612 1.0458 1.3163 2.8643 6.6540 6.1086 6.5509 1.0373 1.0379 1.0400 1.0971 1.0974 1.0976 1.0981 1.0985 1.0943 1.0900 1.0871 1.0887 1.0976 1.0945 0.0053 0.0080 0.0132 0.0153 0.0188 0.0734 0.0851 0.1133 0.1968 0.1742 0.2391 0.4233 0.3144 0.4768 0.6327 0.4485 1.0400 0.5749 1.0382 0.7715 1.7627 0.6547 1.6976 0.6468 0.6078 1.1507 0.7409 1.4467 0.7445 0.7540 0.8718 0.9492 0.8951 1.0144 1.0711 1.5490 1.4443 1.0464 1.3753 1.2892 2.0616 3.4392 1.5475 2.5857 3.0841 1.4930 1.4249 1.3910 4.6187 8.4437 1.6444 1.5554 1.3308 1.3304 2.0292 1.3735 1.7326 3.8704 9.8226 9.3294 10.3798 5.3994 5.4055 5.4194 5.9815 6.0098 6.0151 6.1367 6.1517 6.2254 6.2211 6.2124 6.2291 6.3746 6.4112 1.5976 0.4664 0.0576 0.6131 1.3252 1.1069 1.2196 2.2975 0.0623 0.2370 5.8652 0.0456 4.5321 3.1113 0.1162 3.8189 0.0945 0.7798 0.6892 6.9413 0.8093 0.1337 0.6194 3.5892 63.5496 1.3118 14.4453 2.8845 0.4757 3.6903 7.4578 6.0428 7.8587 13.6376 0.0879 3.9481 8.0877 0.6334 0.1467 7.4448 3.2137 5.8169 1.6944 5.2952 1.4364 9.8393 10.0713 15.2049 4.0895 2.9343 7.0378 15.6371 23.1187 14.3593 1.7115 0.1567 6.7462 22.7748 4.4805 18.8605 4.6461 60.1671 26.0218 34.5234 21.5058 22.2484 20.5780 21.8163 18.4370 22.4971 14.2490 11.7755 16.2527 37.2783 19.4526 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 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.06 0.02 -0.12 0.00 0.00 -0.17 -0.06 -0.02 -0.12 0.00 0.00 0.34 -0.14 -0.42 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