Gaussian 09 GINC-KIMIK2027 CBGUSER 000197892 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9930.inp" -scrdir="/scratch/" chk=000197892.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197892 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 16 16 6 7 10 15 15 16 31 15 16 28 8 9 17 10 11 18 19 20 21 22 23 12 13 24 14 25 14 26 27 29 30 1.4821 1.3688 1.4002 1.4056 1.2054 1.4254 0.9775 1.404 1.4746 1.0224 1.517 1.5201 1.1101 1.4185 1.3987 1.0945 1.0957 1.1066 1.0943 1.0963 1.1061 1.3918 1.4002 1.0864 1.4012 1.089 1.3975 1.09 1.0883 1.1098 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 16 15 15 16 1 1 1 8 8 9 1 1 10 6 6 6 18 18 19 6 6 6 21 21 22 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 4 5 5 29 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 15 31 16 28 28 8 9 17 9 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 7 12 12 13 24 24 14 25 25 14 26 26 13 27 27 3 5 5 5 29 30 29 30 30 118.5006 116.9007 112.5174 119.0679 117.1878 117.7513 109.7233 100.7963 106.6417 113.8593 112.5004 112.4002 115.0246 125.6105 119.2751 111.9794 112.4658 110.8883 107.9061 107.0665 106.2118 111.5481 111.3575 111.1604 108.4517 107.4759 106.6308 120.0673 118.0889 121.6203 119.0615 120.3955 120.5383 118.4118 120.0456 121.5425 121.1344 119.1914 119.6741 120.4889 119.4475 120.0624 125.0628 106.6088 127.9691 110.935 110.1409 103.0522 109.0655 111.2255 112.3312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 15 15 10 10 31 31 31 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 1 1 11 11 1 1 10 10 2 2 7 7 7 7 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 10 10 15 15 16 16 16 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 9 17 10 11 7 12 3 5 5 29 30 2 3 2 3 4 29 30 4 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 55.4652 175.8504 -66.6399 -142.1216 41.3681 60.8617 -124.4818 27.2949 -159.1335 -65.4599 55.3922 175.4229 163.5118 -23.1638 11.3303 -175.3453 -85.3618 153.1529 28.7161 66.6646 -54.8207 -179.2574 163.4863 -74.7994 43.9631 51.3907 173.105 -68.1326 -77.9715 43.7428 162.5052 -179.4253 59.2563 -59.4872 -62.0378 176.6438 57.9003 67.3748 -53.9436 -172.6871 -1.4368 -175.9002 175.3109 0.8475 175.4558 -3.7676 -0.9189 179.8578 -174.6769 5.4504 -0.1078 -179.9805 0.283 -179.6195 179.5052 -0.3972 -0.5461 179.8703 179.3246 -0.259 0.4659 -179.9531 -179.6322 -0.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 8001 NPrTT= 40851 LenC2= 7434 LenP2D= 24732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00400 0.00688 0.01026 0.01030 0.01233 0.01649 0.01888 0.02026 0.02076 0.02090 0.02095 0.02104 0.02124 0.02136 0.02154 0.02384 0.03765 0.04180 0.05369 0.05610 0.05640 0.05739 0.05866 0.06196 0.06987 0.07272 0.07672 0.08057 0.12106 0.14199 0.15400 0.15685 0.15842 0.15978 0.15991 0.15999 0.16004 0.16022 0.16057 0.16077 0.16150 0.16287 0.17636 0.19605 0.21948 0.22064 0.22516 0.22884 0.24378 0.24777 0.25270 0.25641 0.25982 0.28717 0.30379 0.30742 0.32226 0.32628 0.32689 0.32878 0.33037 0.33345 0.34051 0.34246 0.34304 0.34390 0.34810 0.34872 0.34946 0.35030 0.35218 0.37087 0.39714 0.41886 0.42709 0.43782 0.44170 0.44588 0.44905 0.45258 0.46119 0.48013 0.51424 0.52353 0.55486 0.94182 RFO step: Lambda=-5.54674177D-08. 1 2 0.00058752 0.00000021 0.00000030 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.83101 2.63631 2.68937 2.70439 2.35409 2.78040 1.87367 2.61619 2.74554 1.92997 2.90525 2.89489 2.09923 2.69054 2.67424 2.08913 2.08528 2.08441 2.08792 2.08636 2.08753 2.65092 2.67201 2.06837 2.67393 2.06805 2.66963 2.07014 2.06831 2.09261 2.07677 2.09295 2.04811 1.91477 2.12042 2.03533 2.11179 1.92901 1.81551 1.88610 1.97395 1.93494 1.91912 2.01522 2.19627 2.07078 1.91430 1.95382 1.91660 1.88848 1.90407 1.88565 1.92043 1.92970 1.92015 1.89484 1.89927 1.89891 2.08271 2.07945 2.11894 2.09480 2.09730 2.09095 2.08721 2.07355 2.12238 2.10677 2.08153 2.09488 2.08744 2.09269 2.10300 2.18985 1.87475 2.21747 1.99467 1.93230 1.81445 1.89357 1.89691 1.93077 1.09117 -3.06820 -1.02896 -2.71091 0.47770 1.00274 -2.20718 0.39671 -2.79273 -1.12816 1.01624 3.09002 3.03741 -0.15301 0.08321 -3.10721 -1.47760 2.64032 0.53991 1.46845 -0.69682 -2.79723 3.08640 -1.10032 0.99412 1.05898 -3.12774 -1.03330 -1.10581 0.99066 3.08510 3.10728 1.01432 -1.08351 -1.08223 3.10799 1.01016 1.09119 -1.00177 -3.09960 0.00462 -3.06705 3.10278 0.03111 3.06754 -0.05629 -0.02569 3.13367 -3.08573 0.06530 -0.01393 3.13710 0.00370 -3.13492 3.12759 -0.01102 -0.00873 -3.13918 3.12315 -0.00730 0.01384 -3.13896 -3.13075 -0.00037 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00044 -0.00043 -0.00043 -0.00043 -0.00044 -0.00052 -0.00052 -0.00053 -0.00045 -0.00044 -0.00045 -0.00010 -0.00002 -0.00002 0.00006 0.00003 0.00004 -0.00006 -0.00005 0.00004 0.00003 -0.00004 -0.00005 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00012 0.00002 -0.00003 -0.00009 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00017 -0.00005 0.00017 -0.00009 0.00004 0.00007 -0.00011 -0.00002 -0.00011 0.00004 0.00001 0.00017 0.00007 -0.00012 0.00004 0.00005 0.00003 -0.00008 -0.00001 -0.00002 0.00003 0.00006 0.00004 -0.00003 0.00000 -0.00010 0.00003 0.00001 0.00004 -0.00003 -0.00005 -0.00003 0.00008 -0.00002 -0.00006 0.00008 0.00003 0.00006 -0.00008 0.00003 0.00006 -0.00009 0.00003 -0.00001 -0.00002 -0.00003 -0.00009 0.00022 -0.00010 0.00001 0.00001 -0.00027 -0.00028 -0.00015 0.00019 0.00023 -0.00013 0.00017 0.00026 0.00016 0.00058 0.00036 0.00045 0.00012 0.00002 0.00004 -0.00007 -0.00040 -0.00018 -0.00014 -0.00031 -0.00010 -0.00006 -0.00018 -0.00014 -0.00013 -0.00011 -0.00007 -0.00006 -0.00037 -0.00033 -0.00033 0.00049 0.00042 0.00038 0.00037 0.00030 0.00026 0.00055 0.00048 0.00044 0.00019 -0.00011 0.00016 -0.00015 0.00007 0.00009 0.00011 0.00013 -0.00017 -0.00012 0.00013 0.00019 -0.00005 0.00001 -0.00007 -0.00001 -0.00007 0.00002 -0.00013 -0.00004 0.00003 -0.00006 -0.00003 -0.00012 0.00011 0.00002 0.00004 -0.00012 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00017 -0.00003 0.00017 -0.00007 0.00012 0.00005 -0.00016 -0.00003 -0.00010 0.00000 0.00008 0.00020 0.00005 -0.00010 0.00005 0.00004 0.00006 -0.00010 0.00000 -0.00004 0.00003 0.00008 0.00001 -0.00004 0.00000 -0.00011 0.00006 0.00000 0.00004 -0.00003 -0.00007 -0.00001 0.00008 -0.00004 -0.00004 0.00007 0.00004 0.00008 -0.00012 0.00005 0.00008 -0.00013 0.00002 0.00002 -0.00006 -0.00002 -0.00011 0.00018 -0.00010 0.00005 0.00002 -0.00070 -0.00081 -0.00064 0.00044 0.00039 0.00037 0.00059 0.00038 0.00002 0.00013 -0.00011 -0.00003 0.00046 0.00009 -0.00012 -0.00048 -0.00062 -0.00039 -0.00038 -0.00002 0.00022 0.00022 -0.00066 -0.00059 -0.00057 -0.00051 -0.00045 -0.00043 -0.00084 -0.00077 -0.00076 0.00005 -0.00001 -0.00006 -0.00016 -0.00022 -0.00027 0.00010 0.00004 -0.00001 0.00010 -0.00013 0.00014 -0.00009 0.00010 0.00013 0.00005 0.00008 -0.00013 -0.00009 0.00009 0.00014 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 0.00002 -0.00010 -0.00002 0.00001 -0.00006 -0.00001 -0.00008 2.83111 2.63633 2.68942 2.70427 2.35407 2.78034 1.87364 2.61619 2.74551 1.92996 2.90522 2.89490 2.09921 2.69063 2.67423 2.08912 2.08529 2.08441 2.08794 2.08632 2.08753 2.65095 2.67198 2.06835 2.67388 2.06804 2.66962 2.07015 2.06831 2.09260 2.07681 2.09278 2.04808 1.91494 2.12035 2.03545 2.11183 1.92885 1.81549 1.88599 1.97394 1.93502 1.91932 2.01527 2.19616 2.07083 1.91434 1.95389 1.91650 1.88848 1.90404 1.88568 1.92051 1.92971 1.92010 1.89485 1.89916 1.89896 2.08271 2.07949 2.11891 2.09473 2.09728 2.09103 2.08717 2.07352 2.12245 2.10681 2.08161 2.09476 2.08748 2.09277 2.10288 2.18987 1.87477 2.21741 1.99465 1.93219 1.81463 1.89347 1.89695 1.93079 1.09046 -3.06901 -1.02960 -2.71047 0.47809 1.00311 -2.20659 0.39709 -2.79271 -1.12803 1.01613 3.08999 3.03787 -0.15292 0.08309 -3.10769 -1.47822 2.63994 0.53952 1.46843 -0.69660 -2.79701 3.08575 -1.10091 0.99355 1.05847 -3.12819 -1.03373 -1.10664 0.98989 3.08434 3.10734 1.01432 -1.08357 -1.08239 3.10777 1.00989 1.09129 -1.00173 -3.09961 0.00471 -3.06718 3.10292 0.03103 3.06764 -0.05616 -0.02564 3.13375 -3.08586 0.06522 -0.01384 3.13724 0.00369 -3.13490 3.12755 -0.01105 -0.00878 -3.13916 3.12305 -0.00732 0.01386 -3.13902 -3.13076 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.002833 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.205369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 16 16 6 7 10 15 15 16 31 15 16 28 8 9 17 10 11 18 19 20 21 22 23 12 13 24 14 25 14 26 27 29 30 1.4981 1.3951 1.4232 1.4311 1.2457 1.4713 0.9915 1.3844 1.4529 1.0213 1.5374 1.5319 1.1109 1.4238 1.4151 1.1055 1.1035 1.103 1.1049 1.1041 1.1047 1.4028 1.414 1.0945 1.415 1.0944 1.4127 1.0955 1.0945 1.1074 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 10 16 15 15 16 1 1 1 8 8 9 1 1 10 6 6 6 18 18 19 6 6 6 21 21 22 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 4 5 5 29 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 15 31 16 28 28 8 9 17 9 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 7 12 12 13 24 24 14 25 25 14 26 26 13 27 27 3 5 5 5 29 30 29 30 30 119.9172 117.3481 109.7084 121.4911 116.6161 120.9965 110.5239 104.0213 108.0653 113.0988 110.8637 109.9577 115.4634 125.8368 118.647 109.6812 111.9458 109.8132 108.2022 109.0953 108.0396 110.0323 110.5634 110.0162 108.5666 108.8199 108.7993 119.3303 119.1438 121.4066 120.0233 120.1663 119.8025 119.5884 118.8058 121.6035 120.7091 119.2627 120.0279 119.6013 119.9024 120.4933 125.4692 107.4151 127.0519 114.2863 110.7125 103.9606 108.4934 108.6847 110.6248 -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 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 7 7 7 6 6 15 15 10 10 31 31 31 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 17 17 17 1 1 1 8 8 8 17 17 17 1 1 11 11 1 1 10 10 2 2 7 7 7 7 24 24 10 10 25 25 11 11 26 1 1 1 1 1 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 10 10 15 15 16 16 16 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 9 17 10 11 7 12 3 5 5 29 30 2 3 2 3 4 29 30 4 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 62.5193 -175.7951 -58.9548 -155.3237 27.37 57.4528 -126.4621 22.73 -160.0115 -64.6385 58.226 177.0453 174.031 -8.7667 4.7678 -178.0299 -84.6603 151.2793 30.9345 84.1358 -39.9246 -160.2695 176.8378 -63.0438 56.9591 60.6752 -179.2063 -59.2035 -63.3581 56.7604 176.7632 178.0343 58.1165 -62.0804 -62.0074 178.0748 57.8779 62.5205 -57.3973 -177.5942 0.2645 -175.7292 177.7763 1.7827 175.757 -3.2252 -1.4717 179.5461 -176.7993 3.7416 -0.7983 179.7425 0.2119 -179.6174 179.1978 -0.6315 -0.5002 -179.8618 178.9433 -0.4183 0.7932 -179.8491 -179.3787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.699356 0.000000 3.104344 2.318419 0.000000 4.006271 4.186151 3.580193 0.000000 3.621487 2.252770 2.346605 2.389159 0.000000 1.482115 4.023337 3.675034 4.240631 4.532962 0.000000 1.368767 2.441919 3.209942 5.085780 4.116854 2.450759 0.000000 2.452681 4.324320 3.227818 4.634461 4.784328 1.517034 2.923412 0.000000 2.313303 4.540130 4.111594 3.300573 4.342785 1.520089 3.621563 2.545113 0.000000 2.351235 1.400205 2.793610 5.130478 3.530524 3.626653 1.418506 3.869377 4.570676 0.000000 2.461608 3.710338 4.363237 6.387880 5.507118 3.020108 1.398727 3.352782 4.419496 2.430856 0.000000 3.648722 2.394362 3.746054 6.436953 4.604078 4.832814 2.453483 4.910258 5.908425 1.391832 2.832478 0.000000 3.704361 4.169964 5.013938 7.472414 6.240214 4.384262 2.412402 4.502917 5.785175 2.772630 1.400203 2.429745 0.000000 4.164143 3.669211 4.768167 7.498420 5.873447 5.127771 2.802356 5.165883 6.412046 2.399276 2.436641 1.401225 1.397534 0.000000 2.830991 1.405556 1.205371 3.181453 1.404009 3.784081 3.020733 3.813795 4.054836 2.391035 4.352276 3.473568 5.015922 4.671514 0.000000 4.326388 3.628488 2.916036 1.425370 1.474585 4.834113 5.099421 4.969326 4.271514 4.771571 6.463621 5.922572 7.347791 7.124827 2.481403 0.000000 2.090761 4.752431 4.671558 5.235308 5.518338 1.110072 2.753462 2.196033 2.197494 4.120867 2.837583 5.178395 4.216775 5.203667 4.742071 5.894711 0.000000 3.403187 5.334466 3.996356 4.953446 5.509038 2.177686 3.997908 1.094534 2.767911 4.957610 4.323625 5.990493 5.469441 6.202249 4.672337 5.432940 2.679120 0.000000 2.857398 4.538369 3.601520 5.603014 5.412685 2.184589 2.820856 1.095732 3.501216 3.778781 2.841320 4.562639 3.807140 4.564572 4.252994 5.788713 2.479691 1.770907 0.000000 2.599151 3.770563 2.237833 4.058282 3.995740 2.173279 3.019681 1.106623 2.883381 3.574424 3.760453 4.633295 4.767097 5.138783 3.005857 4.144677 3.098727 1.770189 1.761338 0.000000 3.310211 5.572186 4.863280 3.856424 5.235784 2.174879 4.540291 2.840076 1.094312 5.558811 5.171718 6.865047 6.550527 7.282388 4.972899 4.936924 2.604751 2.624723 3.811316 3.313549 0.000000 2.543415 4.725476 4.781303 3.524593 4.568045 2.174010 3.871651 3.494487 1.096289 4.806930 4.658357 6.140761 6.018288 6.645933 4.466082 4.600252 2.519704 3.800755 4.339118 3.851279 1.777295 0.000000 2.546646 4.139253 3.477445 2.243701 3.479798 2.178987 3.833696 2.807840 1.106093 4.474208 4.875517 5.849597 6.155348 6.565838 3.392274 3.211770 3.115153 3.071156 3.843524 2.706150 1.774244 1.766179 0.000000 2.751842 4.598033 5.028032 6.702542 6.177627 2.822684 2.162042 3.258727 4.238030 3.421782 1.086404 3.918855 2.164883 3.420481 5.088968 6.979018 2.268841 4.052969 2.735696 3.956545 4.823564 4.458778 4.909467 0.000000 4.504604 2.614788 4.030697 6.762504 4.669089 5.744351 3.436760 5.763305 6.704152 2.154236 3.921321 1.088952 3.424756 2.178463 3.683498 6.046705 6.182677 6.828499 5.468751 5.331390 7.685588 6.928030 6.506468 5.007719 0.000000 4.603305 5.259685 6.014276 8.467516 7.319304 5.086337 3.397932 5.158956 6.533823 3.862647 2.153500 3.413882 1.090037 2.156296 6.084454 8.396509 4.729232 6.023124 4.338545 5.556871 7.205692 6.757151 7.013108 2.483922 4.323513 0.000000 5.251968 4.545201 5.644241 8.503943 6.754581 6.196413 3.890662 6.161486 7.498006 3.386675 3.419480 2.155781 2.159040 1.088343 5.572246 8.043605 6.232913 7.171328 5.482705 6.113692 8.357472 7.728242 7.642008 4.314923 2.506026 2.482377 0.000000 3.797100 2.324927 3.206131 2.772743 1.022424 4.881236 4.281149 5.390718 4.635632 3.655394 5.663126 4.683790 6.365586 5.964384 2.080474 2.150298 5.760467 6.168043 5.997089 4.734981 5.599058 4.621263 3.879241 6.346817 4.708382 7.444597 6.824983 0.000000 5.339451 4.366141 3.867395 2.086322 2.115468 5.905095 6.082057 6.077617 5.249457 5.629243 7.466102 6.697047 8.295168 7.969962 3.354055 1.109810 6.947072 6.514277 6.894099 5.241578 5.879697 5.468266 4.185961 8.018046 6.685950 9.361480 8.841033 2.485184 0.000000 4.540673 3.984168 2.568094 1.999383 2.147934 4.826234 5.241455 4.623816 4.387255 4.963244 6.528597 6.063395 7.393232 7.201281 2.628227 1.116664 5.931695 4.971717 5.421543 3.683108 4.911820 4.954287 3.323804 7.016704 6.210013 8.408244 8.102612 3.054743 1.849425 0.000000 4.190763 4.370625 4.251689 0.977460 2.663101 4.560553 5.308337 5.217471 3.521311 5.356297 6.612748 6.664532 7.705427 7.732057 3.622658 2.013512 5.449549 5.590250 6.170159 4.759785 4.138142 3.435711 2.623749 6.915271 6.981474 8.700555 8.738167 2.674787 2.364890 2.857812 0.000000 0.8232154 0.4106373 0.3091784 -10.05157 -9.99414 -9.95864 -9.95763 -9.95236 -9.90305 -9.90283 -9.90248 -9.89848 -9.86956 -9.86806 -1.03323 -0.97213 -0.96587 -0.95497 -0.84789 -0.77954 -0.71638 -0.68990 -0.66585 -0.63998 -0.61582 -0.57959 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85938 0.93840 0.91192 1.24014 0.96792 1.24524 0.40762 0.14339 0.44705 1.13226 0.85941 0.94094 0.89189 1.03575 1.19938 1.23010 0.24019 0.37022 0.41609 1.13243 0.85923 0.97130 0.83539 1.21224 1.14950 1.05940 0.38103 0.38293 0.23107 1.13230 0.85954 0.94425 0.88733 1.29334 1.15388 1.01798 0.50406 0.39838 0.22612 1.15918 0.83115 0.82722 0.70486 1.03046 1.06255 1.01268 0.23645 0.28176 0.22764 1.17450 0.81405 0.75361 0.52038 0.91723 0.71944 0.89386 0.09801 0.02610 0.05714 1.17435 0.81389 0.77402 0.26889 0.93798 0.81255 0.82068 -0.00264 -0.05993 0.17594 1.17417 0.81428 0.72340 0.70098 0.95132 0.93333 0.85966 0.25348 0.21816 0.11343 1.17419 0.81422 0.72376 0.71165 0.91899 0.89747 0.91905 0.19749 0.18097 0.21662 1.17435 0.81393 0.76832 0.31547 0.74239 0.96177 0.86258 -0.03700 -0.03212 0.17555 1.17429 0.81410 0.74878 0.50731 0.91213 0.93361 0.80656 0.08812 0.10992 0.26059 1.17435 0.81405 0.75369 0.53492 0.93938 0.91980 0.77701 0.07507 0.13872 0.23311 1.17438 0.81413 0.75401 0.52221 0.94414 0.90667 0.77109 0.13161 -0.02278 0.23309 1.17436 0.81417 0.75265 0.51400 0.91216 0.93297 0.78493 -0.02350 0.12113 0.24407 1.17449 0.81426 0.80314 0.13255 0.83463 0.79186 0.85434 0.09078 0.11843 0.09644 1.17445 0.81435 0.75332 0.60246 0.90625 0.72007 0.93724 0.15236 0.07362 0.19618 0.52001 0.28637 0.51222 0.26888 0.51464 0.24718 0.50085 0.20923 0.51357 0.28352 0.51344 0.26773 0.50122 0.20396 0.51795 0.23985 0.51414 0.22981 0.51861 0.25421 0.51882 0.25058 0.49133 0.18497 0.51548 0.26638 0.50418 0.23560 0.49310 0.16280 0.9058 -0.6662 2.2841 2.5458 -75.3487 -91.3353 -96.3326 -0.7233 8.3545 -3.4681 12.3235 -3.6631 -8.6604 -0.7233 8.3545 -3.4681 62.6860 56.8253 -13.3627 -9.8250 1.8194 14.2028 34.9136 -7.3472 -12.4743 -4.5323 -2116.3463 -1957.4801 -370.3674 289.4179 62.3580 392.7382 11.4607 32.5923 26.9668 -739.3231 -436.3993 -394.5581 -20.7092 24.7743 109.8379 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 0 210.1219999999999 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720757 0.000000 3.013988 2.380935 0.000000 4.303892 4.388740 3.541856 0.000000 3.625503 2.269505 2.355164 2.456434 0.000000 1.498104 4.146265 3.777730 4.638971 4.671531 0.000000 1.395074 2.457151 3.173159 5.368479 4.133744 2.505051 0.000000 2.494569 4.622343 3.502060 4.954669 5.056706 1.537394 3.065479 0.000000 2.388118 4.744142 4.310705 3.874536 4.605999 1.531908 3.719570 2.560908 0.000000 2.383546 1.423155 2.853929 5.385015 3.567573 3.736111 1.423773 4.147170 4.739132 0.000000 2.502123 3.741318 4.326418 6.683706 5.537081 3.030178 1.415147 3.393426 4.462454 2.441650 0.000000 3.689900 2.436749 3.861766 6.683811 4.663840 4.941249 2.465073 5.208103 6.071485 1.402805 2.833829 0.000000 3.765583 4.227690 5.044312 7.771457 6.299748 4.430906 2.450374 4.627158 5.860787 2.805497 1.413969 2.443919 0.000000 4.232402 3.731316 4.864398 7.780690 5.945956 5.225536 2.843507 5.412263 6.549214 2.435208 2.456674 1.414984 1.412708 0.000000 2.817272 1.431102 1.245730 3.260781 1.384431 3.936652 3.029229 4.133363 4.308473 2.438177 4.372798 3.550563 5.075182 4.754809 0.000000 4.464387 3.657612 2.909242 1.471322 1.452880 5.159275 5.210264 5.362900 4.777531 4.849985 6.585870 5.989759 7.466714 7.221720 2.475660 0.000000 2.123785 4.810256 4.748081 5.668233 5.617763 1.110862 2.775546 2.194099 2.177717 4.162044 2.827799 5.206015 4.215066 5.229833 4.849096 6.204542 0.000000 3.449266 5.706576 4.473978 5.504535 5.974481 2.174989 4.092509 1.105521 2.817097 5.238347 4.240930 6.273438 5.466149 6.375144 5.151675 6.105973 2.550811 0.000000 2.799983 4.642946 3.645937 5.775495 5.481857 2.202116 2.835634 1.103485 3.524756 3.888228 2.809768 4.708917 3.859129 4.701150 4.353055 5.964666 2.541927 1.789412 0.000000 2.719225 4.315259 2.725131 4.197151 4.383493 2.174814 3.356745 1.103020 2.806522 4.124490 3.996172 5.240576 5.137504 5.678289 3.524204 4.518252 3.102751 1.799075 1.785549 0.000000 3.372526 5.812132 5.159727 4.541861 5.596386 2.174187 4.615992 2.831464 1.104882 5.732480 5.155995 7.026114 6.567371 7.388522 5.305445 5.596869 2.531709 2.637852 3.842587 3.189433 0.000000 2.608542 4.818531 4.885830 4.122661 4.732448 2.180321 3.924411 3.514977 1.104053 4.879575 4.691696 6.199763 6.056931 6.704637 4.608638 5.028058 2.506085 3.829670 4.362285 3.806240 1.793464 0.000000 2.635070 4.465410 3.726981 2.823180 3.862079 2.173825 3.984773 2.798608 1.104672 4.743465 4.958958 6.126499 6.297610 6.798856 3.744970 3.802963 3.094122 3.156360 3.812040 2.591336 1.796813 1.795908 0.000000 2.788680 4.633133 4.958691 7.009630 6.205957 2.768955 2.181135 3.141591 4.214884 3.439756 1.094532 3.928301 2.176165 3.444348 5.101909 7.121922 2.227739 3.758294 2.596413 3.991849 4.711014 4.478314 4.900317 0.000000 4.537765 2.639493 4.182136 6.966329 4.722107 5.865785 3.444802 6.102833 6.886943 2.155208 3.927804 1.094364 3.447185 2.196080 3.761168 6.072299 6.216519 7.188702 5.643025 5.995182 7.884218 6.986834 6.819037 5.022329 0.000000 4.663653 5.323118 6.036404 8.768430 7.380493 5.106993 3.437861 5.222059 6.574121 3.900948 2.171101 3.438257 1.095472 2.178231 6.143968 8.519240 4.709289 5.918753 4.361613 5.853956 7.166192 6.779043 7.112254 2.493477 4.359272 0.000000 5.326213 4.611705 5.763917 8.778770 6.833747 6.301980 3.938004 6.424718 7.641152 3.426807 3.449283 2.178130 2.182406 1.094503 5.665420 8.130157 6.262795 7.359958 5.642794 6.681882 8.468432 7.786408 7.887969 4.348419 2.534173 2.516304 0.000000 3.888626 2.316805 3.218400 3.000343 1.021297 5.071504 4.346947 5.695427 4.953922 3.688771 5.746722 4.710922 6.451669 6.026312 2.055868 2.163840 5.906723 6.630267 6.105664 5.154670 5.993384 4.853225 4.326869 6.450603 4.692193 7.538999 6.879562 0.000000 5.441410 4.334467 3.879609 2.131554 2.087523 6.201453 6.145159 6.466442 5.733545 5.647000 7.543040 6.696226 8.359686 8.001142 3.325403 1.107360 7.221816 7.199329 7.063082 5.623347 6.542073 5.868618 4.758672 8.125328 6.635710 9.432269 8.856823 2.426612 0.000000 4.730750 3.968557 2.561145 2.037828 2.083662 5.295853 5.370434 5.178205 5.070021 5.018809 6.668192 6.083878 7.503017 7.261826 2.600101 1.098980 6.386540 5.883845 5.712055 4.200637 5.801006 5.529474 4.068939 7.197527 6.165861 8.524689 8.140068 2.999853 1.814208 0.000000 4.423657 4.559624 4.196193 0.991501 2.709566 4.818838 5.552342 5.409114 3.891660 5.589923 6.878477 6.906296 7.989365 8.009502 3.673134 2.032680 5.751598 5.954193 6.257808 4.801163 4.588291 3.871812 2.964627 7.184908 7.190489 8.988462 9.016073 2.918565 2.398798 2.878440 0.000000 0.7544192 0.3962576 0.2893035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 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 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= 8001 NPrTT= 40851 LenC2= 7384 LenP2D= 24370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.461438771017 -782.415167393195 0.046271377822 -782.702375639461 -0.287208246266 -782.718174226569 -0.015798587109 -782.818204392723 -0.100030166153 -782.823117086974 -0.004912694252 -782.823525597899 -0.000408510925 -782.823616386883 -0.000090788984 -782.823623124505 -0.000006737622 -782.823747830511 -0.000124706006 -782.823748336193 -0.000000505682 -782.823748324470 0.000000011722 -782.823748416761 -0.000000092291 -782.823748429527 -0.000000012766 -782.823748430441 -0.000000000913 -782.823748430532 -0.000000000091 -782.823748430542 -0.000000000010 -782.823748431 17 7.798557279623e+02 -4.168806828557e+03 1.437266147733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56352936e-01 -2.62104157e-01 8.98617845e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008793079 -0.003118348 0.006128956 0.004285749 0.003301294 0.009991607 -0.016876263 -0.022801145 -0.055521368 -0.008685809 -0.027414580 0.000245637 -0.001532505 -0.009438544 -0.015761613 0.003845864 -0.003345084 0.008233535 0.005954261 0.011978982 -0.000185293 0.003226861 0.003087046 -0.012671105 0.005117079 -0.007866925 -0.001375382 -0.006259399 0.006738283 0.001259724 -0.002807742 -0.001731871 -0.000850375 -0.000051248 0.002501191 -0.000028703 -0.011838438 0.000384591 -0.001018634 -0.002970780 0.011871384 -0.003022534 0.037735864 0.017123074 0.055258772 0.002368371 0.014663946 -0.006835577 0.000037416 -0.005120463 -0.001667887 -0.002762259 -0.007207311 0.000101804 -0.005303901 0.002449506 -0.001227645 -0.000681240 -0.001830391 0.003345552 -0.003512365 -0.006772696 -0.001586974 -0.002710630 0.000559000 0.005649738 -0.003062931 0.001314578 -0.001853887 -0.003594928 -0.004131711 0.000972220 0.002963335 0.001675465 -0.000002950 -0.003815235 0.000769841 -0.000261829 -0.002015059 0.004039598 -0.001005877 -0.001310836 0.003424606 -0.001344523 -0.000682832 0.003058407 -0.004314431 0.003896579 0.010937049 0.008984900 0.002249944 0.000901227 0.010364141 0.055521368 0.011358885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.838762750351 -782.838771208336 -0.000008457984 -782.838771087684 0.000000120652 -782.838771253964 -0.000000166280 -782.838771272070 -0.000000018106 -782.838771273895 -0.000000001825 -782.838771274255 -0.000000000360 -782.838771274302 -0.000000000046 -782.838771274 8 7.791425786879e+02 -4.119494512814e+03 1.413090556734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85936 0.94047 0.92075 1.21436 0.95410 1.26256 0.40101 0.15777 0.45727 1.13232 0.85938 0.94259 0.90162 1.02616 1.19991 1.21451 0.25465 0.38522 0.42043 1.13252 0.85916 0.97504 0.85323 1.20878 1.13939 1.03661 0.39580 0.39018 0.24772 1.13240 0.85945 0.95073 0.90467 1.32005 1.06500 1.04109 0.53305 0.34798 0.26791 1.15912 0.83122 0.82539 0.68289 1.02497 1.08427 1.01897 0.20448 0.30993 0.22924 1.17453 0.81407 0.75132 0.53283 0.89814 0.71661 0.90076 0.09543 0.02870 0.06107 1.17441 0.81393 0.77328 0.29284 0.92901 0.79858 0.81891 -0.01456 -0.07750 0.18847 1.17422 0.81432 0.72508 0.69487 0.94512 0.92337 0.85358 0.24854 0.20335 0.11134 1.17422 0.81428 0.72462 0.70612 0.91377 0.88675 0.91815 0.20073 0.16217 0.21203 1.17438 0.81397 0.76629 0.33980 0.73281 0.95503 0.85994 -0.02625 -0.04490 0.18680 1.17432 0.81414 0.74773 0.51972 0.89991 0.93128 0.80405 0.08025 0.10333 0.27120 1.17437 0.81408 0.75338 0.54232 0.93234 0.91661 0.77288 0.07186 0.13112 0.23898 1.17441 0.81414 0.75377 0.53533 0.93710 0.90238 0.76491 0.13120 -0.02086 0.24125 1.17439 0.81420 0.75223 0.52453 0.90169 0.93120 0.78026 -0.01346 0.11657 0.24986 1.17456 0.81429 0.80365 0.13946 0.82726 0.78213 0.84059 0.09017 0.12282 0.09460 1.17444 0.81435 0.75190 0.60111 0.88710 0.70547 0.97260 0.13826 0.05507 0.21709 0.51908 0.29170 0.50844 0.28556 0.51085 0.24953 0.50457 0.23052 0.50863 0.28916 0.50980 0.26790 0.50497 0.23682 0.51496 0.24703 0.51173 0.23806 0.51586 0.25908 0.51547 0.25547 0.48995 0.17745 0.51514 0.27316 0.51095 0.22568 0.48965 0.17359 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.299985 -0.336791 -0.238437 -0.422331 -0.370486 0.026542 0.302626 -0.693792 -0.712843 0.242133 -0.345924 -0.347935 -0.233629 -0.231469 0.310471 -0.317387 0.189216 0.205998 0.239620 0.264904 0.202207 0.222298 0.258212 0.238009 0.250213 0.225057 0.229063 0.332597 0.211705 0.263377 0.336759 0.00000 1.84474270e-01 -1.59894354e-01 1.06495106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4689 -0.4064 2.7068 2.7770 -74.3422 -90.0186 -97.2176 3.0512 9.5007 -4.7241 12.8506 -2.8258 -10.0248 3.0512 9.5007 -4.7241 60.6493 49.1723 -14.2951 -20.2095 11.2984 14.5919 31.5269 -7.4185 -4.0181 -7.9417 -2271.0595 -2025.4411 -359.4469 316.2696 83.1577 382.1062 -18.2538 18.2474 15.6174 -799.7693 -465.9461 -418.0419 -40.3358 39.5801 108.0203 0 -782.8387713 8.208E-9 1.728E-5 9.5540804,-2.1009029,-7.4531774,2.2684852,7.0635093,-3.512241 C01 [X(C11H15N1O4)] 0.1844743 -0.1598944 1.0649511 @ 0.000003317 0.000012806 0.000020477 0.000052885 -0.000015514 -0.000028794 0.000032147 0.000025152 0.000020257 0.000028444 0.000027023 0.000033837 0.000004557 -0.000004087 0.000023569 -0.000032340 -0.000041227 0.000000217 -0.000033898 -0.000013653 -0.000014728 -0.000003935 0.000007576 0.000021173 0.000009218 0.000011075 0.000017083 0.000012843 0.000031163 0.000004346 -0.000012058 -0.000026598 0.000000983 -0.000017469 0.000015322 -0.000008917 0.000018571 -0.000007039 -0.000002571 0.000015893 -0.000018036 0.000011926 -0.000052569 -0.000015103 -0.000013060 -0.000030531 0.000000208 -0.000041341 0.000008086 0.000019063 0.000002624 0.000004768 0.000002243 0.000002285 -0.000006460 0.000001593 0.000000841 0.000001172 -0.000001530 0.000006812 0.000012735 -0.000009122 0.000003197 0.000001079 -0.000000349 -0.000007227 -0.000001625 -0.000004799 -0.000006051 0.000007591 -0.000000524 0.000006280 0.000000180 -0.000005636 -0.000006067 -0.000002465 0.000012505 0.000003508 -0.000017236 -0.000007384 -0.000003987 0.000012405 0.000005410 -0.000012369 -0.000012273 0.000000763 0.000004248 0.000004437 0.000006214 -0.000022903 -0.000007470 -0.000007513 -0.000015646 210.1219999999999 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000197892 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5312.inp" -scrdir="/scratch/" chk=000197892-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 000197892 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000052 0.034297 0.012265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.350886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.4226210532 190 444 190 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 0 210.1219999999999 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720756 0.000000 3.013988 2.380934 0.000000 4.303892 4.388739 3.541856 0.000000 3.625503 2.269504 2.355164 2.456435 0.000000 1.498104 4.146264 3.777730 4.638970 4.671531 0.000000 1.395074 2.457151 3.173159 5.368479 4.133745 2.505051 0.000000 2.494568 4.622342 3.502060 4.954668 5.056706 1.537393 3.065478 0.000000 2.388118 4.744141 4.310706 3.874537 4.606000 1.531908 3.719570 2.560908 0.000000 2.383546 1.423155 2.853929 5.385015 3.567573 3.736111 1.423774 4.147170 4.739132 0.000000 2.502123 3.741317 4.326418 6.683706 5.537081 3.030179 1.415147 3.393426 4.462454 2.441650 0.000000 3.689900 2.436750 3.861766 6.683811 4.663840 4.941248 2.465073 5.208103 6.071485 1.402804 2.833829 0.000000 3.765583 4.227690 5.044312 7.771457 6.299748 4.430907 2.450375 4.627158 5.860787 2.805497 1.413969 2.443919 0.000000 4.232402 3.731316 4.864398 7.780690 5.945956 5.225537 2.843507 5.412262 6.549214 2.435208 2.456673 1.414984 1.412708 0.000000 2.817271 1.431102 1.245730 3.260781 1.384431 3.936652 3.029229 4.133362 4.308473 2.438177 4.372798 3.550563 5.075182 4.754810 0.000000 4.464387 3.657612 2.909242 1.471323 1.452880 5.159275 5.210264 5.362900 4.777532 4.849985 6.585870 5.989759 7.466714 7.221720 2.475660 0.000000 2.123784 4.810255 4.748080 5.668233 5.617762 1.110862 2.775545 2.194099 2.177717 4.162044 2.827799 5.206015 4.215066 5.229833 4.849095 6.204542 0.000000 3.449266 5.706575 4.473978 5.504535 5.974481 2.174988 4.092509 1.105522 2.817098 5.238347 4.240931 6.273438 5.466149 6.375144 5.151675 6.105974 2.550811 0.000000 2.799983 4.642946 3.645937 5.775495 5.481857 2.202116 2.835634 1.103485 3.524756 3.888228 2.809769 4.708918 3.859129 4.701151 4.353055 5.964667 2.541927 1.789413 0.000000 2.719225 4.315259 2.725131 4.197151 4.383493 2.174814 3.356745 1.103020 2.806522 4.124490 3.996173 5.240576 5.137504 5.678289 3.524204 4.518253 3.102751 1.799075 1.785549 0.000000 3.372527 5.812132 5.159727 4.541861 5.596386 2.174187 4.615992 2.831464 1.104882 5.732481 5.155996 7.026114 6.567372 7.388522 5.305445 5.596869 2.531710 2.637852 3.842588 3.189433 0.000000 2.608542 4.818530 4.885830 4.122660 4.732448 2.180321 3.924411 3.514977 1.104053 4.879575 4.691696 6.199763 6.056931 6.704637 4.608637 5.028058 2.506085 3.829670 4.362285 3.806240 1.793464 0.000000 2.635071 4.465410 3.726981 2.823180 3.862079 2.173825 3.984774 2.798609 1.104673 4.743466 4.958959 6.126499 6.297611 6.798857 3.744970 3.802963 3.094122 3.156360 3.812041 2.591336 1.796813 1.795908 0.000000 2.788680 4.633132 4.958691 7.009631 6.205958 2.768956 2.181135 3.141591 4.214884 3.439757 1.094533 3.928301 2.176165 3.444347 5.101909 7.121923 2.227740 3.758295 2.596414 3.991850 4.711015 4.478314 4.900318 0.000000 4.537765 2.639493 4.182136 6.966329 4.722107 5.865784 3.444802 6.102833 6.886943 2.155208 3.927803 1.094364 3.447185 2.196080 3.761168 6.072298 6.216519 7.188702 5.643024 5.995182 7.884218 6.986833 6.819037 5.022329 0.000000 4.663653 5.323118 6.036405 8.768431 7.380493 5.106993 3.437861 5.222059 6.574121 3.900948 2.171101 3.438258 1.095472 2.178232 6.143968 8.519240 4.709289 5.918753 4.361613 5.853956 7.166192 6.779043 7.112255 2.493477 4.359272 0.000000 5.326213 4.611705 5.763917 8.778770 6.833746 6.301980 3.938004 6.424718 7.641152 3.426806 3.449283 2.178129 2.182406 1.094503 5.665420 8.130157 6.262795 7.359959 5.642795 6.681882 8.468433 7.786408 7.887970 4.348419 2.534172 2.516305 0.000000 3.888627 2.316805 3.218401 3.000344 1.021298 5.071504 4.346948 5.695427 4.953923 3.688771 5.746723 4.710923 6.451670 6.026313 2.055869 2.163840 5.906723 6.630268 6.105665 5.154670 5.993384 4.853225 4.326870 6.450604 4.692193 7.539000 6.879562 0.000000 5.441411 4.334467 3.879609 2.131554 2.087523 6.201453 6.145159 6.466441 5.733546 5.647001 7.543040 6.696227 8.359686 8.001143 3.325403 1.107360 7.221816 7.199329 7.063083 5.623347 6.542073 5.868617 4.758672 8.125329 6.635710 9.432269 8.856823 2.426612 0.000000 4.730750 3.968557 2.561144 2.037827 2.083662 5.295852 5.370433 5.178204 5.070021 5.018809 6.668192 6.083878 7.503018 7.261827 2.600101 1.098980 6.386539 5.883845 5.712055 4.200636 5.801005 5.529473 4.068938 7.197527 6.165861 8.524689 8.140067 2.999854 1.814208 0.000000 4.423658 4.559624 4.196193 0.991501 2.709566 4.818838 5.552343 5.409114 3.891660 5.589924 6.878477 6.906297 7.989365 8.009502 3.673134 2.032681 5.751598 5.954194 6.257808 4.801163 4.588291 3.871812 2.964627 7.184909 7.190490 8.988463 9.016073 2.918566 2.398797 2.878440 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:8,9,13,14,11,12,16,6,7,10,15,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:31OOO1ONCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s7;s7;s10;s11;s12s13;s2s3s5;s4s5;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s5;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7544192 0.3962576 0.2893035 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= 8001 NPrTT= 40851 LenC2= 7384 LenP2D= 24370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.477386318151 -782.350238841524 0.127147476627 -782.690482247454 -0.340243405931 -782.716894397386 -0.026412149932 -782.829504943721 -0.112610546335 -782.837946563587 -0.008441619866 -782.838555768484 -0.000609204897 -782.838681421963 -0.000125653479 -782.838694148466 -0.000012726502 -782.838734624802 -0.000040476336 -782.838735200210 -0.000000575408 -782.838735130605 0.000000069605 -782.838735327241 -0.000000196636 -782.838735341395 -0.000000014154 -782.838735343251 -0.000000001857 -782.838735343317 -0.000000000066 -782.838735343355 -0.000000000038 -782.838735343361 -0.000000000006 -782.838735343 18 7.791428746269e+02 -4.119495024058e+03 1.413090793035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 2.87D+02 6.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 7.88D+01 1.99D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 3.12D-01 7.17D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 1.19D-04 7.55D-04. 59 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.00D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.12D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 6.47D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.381 10.084 145.603 -8.473 1.623 92.817 302.886 12.728 263.117 -24.475 11.060 166.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853.200S Mon Nov 6 04:49:06 2017 -18.80434 -18.78214 -18.77138 -18.74991 -14.03747 -10.05054 -9.99083 -9.96473 -9.96228 -9.95883 -9.90796 -9.90755 -9.90721 -9.90343 -9.88172 -9.87844 -1.01236 -0.95885 -0.94485 -0.93478 -0.85369 -0.77497 -0.71622 -0.68685 -0.66604 -0.64220 -0.61782 -0.57303 -0.57013 -0.54144 -0.51961 -0.50465 -0.47587 -0.46554 -0.44315 -0.43307 -0.42155 -0.40642 -0.39857 -0.39424 -0.38691 -0.38365 -0.37262 -0.35609 -0.34358 -0.33605 -0.33251 -0.32664 -0.31998 -0.30871 -0.30414 -0.30274 -0.27962 -0.26900 -0.25632 -0.24555 -0.23439 -0.23197 -0.21719 -0.18913 -0.03864 -0.02921 -0.01470 0.03190 0.04358 0.06617 0.08139 0.09202 0.10042 0.10568 0.11338 0.12260 0.12785 0.13168 0.13478 0.14361 0.14926 0.15623 0.16054 0.17655 0.17982 0.18138 0.18750 0.19525 0.19878 0.20740 0.21539 0.23006 0.23426 0.24673 0.26106 0.26458 0.26783 0.26981 0.28208 0.28705 0.29639 0.30449 0.32326 0.32764 0.33055 0.33859 0.34933 0.35775 0.36172 0.36660 0.37238 0.37867 0.38624 0.39829 0.39975 0.40963 0.42259 0.42428 0.43647 0.45401 0.46178 0.47714 0.48651 0.50390 0.51632 0.53283 0.55039 0.56890 0.59809 0.60918 0.61698 0.62068 0.63468 0.65144 0.65500 0.67633 0.69718 0.71941 0.72207 0.77414 0.80414 0.81225 0.83574 0.86330 0.87207 0.88466 0.89031 0.91100 0.92387 0.94558 0.95153 0.96764 0.97220 0.99204 1.01558 1.02105 1.04954 1.05804 1.07895 1.09504 1.11129 1.12927 1.14060 1.16068 1.18000 1.20517 1.21827 1.23879 1.26123 1.26984 1.29261 1.32043 1.42268 1.46913 1.62819 1.70551 1.74999 1.84319 22.28132 22.37489 22.47421 22.49854 22.53680 22.58372 22.63289 22.64824 22.65140 22.66594 22.77260 31.46337 41.45996 41.54217 41.55089 41.59411 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.300044 -0.336876 -0.238513 -0.422305 -0.370568 0.026420 0.302695 -0.693651 -0.712834 0.242080 -0.345836 -0.347979 -0.233630 -0.231485 0.310715 -0.317472 0.189249 0.205988 0.239603 0.264859 0.202215 0.222300 0.258206 0.238030 0.250231 0.225058 0.229080 0.332580 0.211723 0.263400 0.336759 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 O O O O N C C C C C C C C C C C -0.300044 -0.336876 -0.238513 -0.085546 -0.037987 0.215669 0.302695 0.016799 -0.030112 0.242080 -0.107805 -0.097748 -0.008572 -0.002405 0.310715 0.157650 0.00000 2.64613092e-01 4.91279909e-02 -1.05868537e+00 1.83381276e+02 1.00837055e+01 1.45603302e+02 -8.47273303e+00 1.62291377e+00 9.28174728e+01 -12.8876 -0.0008 -0.0002 0.0004 5.1535 7.2884 46.9626 49.3210 63.6788 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 46.8634 49.3110 63.6647 73.9184 93.6400 99.2195 114.6081 149.7271 182.3246 198.6145 225.8637 250.7528 265.3092 295.1251 300.3673 328.6148 342.0722 389.8947 441.8025 455.5434 480.1666 508.8904 540.9392 583.8997 601.3721 610.3308 645.6235 697.2433 725.1102 741.2850 754.9501 790.2153 844.7918 849.8081 873.2517 914.5114 919.2237 927.8577 933.2908 947.2333 966.8085 1031.5642 1033.6051 1070.8336 1095.1348 1104.0081 1148.4081 1153.6931 1166.9004 1183.3383 1189.5652 1231.5260 1240.6086 1265.7849 1318.1055 1321.9033 1339.7097 1381.7997 1386.6830 1401.0222 1404.6446 1439.0935 1446.6314 1456.9520 1469.2107 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