Gaussian 09 GINC-KIMIK2072 CBGUSER 000203134 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 206.13659999999993 0 1 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31510.inp" -scrdir="/scratch/" chk=000203134.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203134 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 13 13 14 15 15 16 10 12 7 10 26 10 12 27 14 16 7 8 17 18 19 20 9 21 22 23 24 25 12 13 14 15 28 29 16 30 31 1.2201 1.2196 1.4852 1.3837 1.0318 1.4565 1.4084 1.0304 1.3556 1.3597 1.535 1.5339 1.1085 1.1088 1.1138 1.1176 1.5267 1.1078 1.1084 1.0963 1.0963 1.0959 1.4901 1.4035 1.409 1.3958 1.0934 1.0985 1.4052 1.0886 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 10 10 10 12 14 7 7 7 8 8 17 3 3 3 6 6 19 6 6 6 9 9 21 8 8 8 23 23 24 1 1 3 12 12 13 2 2 4 11 11 15 5 5 11 13 13 16 5 5 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 10 26 26 12 27 27 16 8 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 3 4 4 13 14 14 4 11 11 15 28 28 11 29 29 16 30 30 15 31 31 119.1726 117.0001 120.7464 127.0522 113.0634 119.8799 118.3449 112.8542 110.0132 108.7429 109.9869 109.7589 105.194 112.5063 107.2737 109.1472 110.9813 109.8138 106.929 111.5503 110.0028 110.0482 109.6977 109.5011 105.8821 111.665 111.122 111.7769 107.2845 107.3802 107.3708 125.9283 116.2597 117.7072 118.9388 122.154 118.8644 121.2314 123.6364 115.13 119.0691 120.044 120.8862 122.2812 116.0643 121.6514 118.7487 120.7471 120.5034 122.6796 115.8743 121.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 26 26 26 7 7 26 26 12 12 27 27 10 10 27 27 16 16 14 14 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 11 11 28 28 13 13 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 19 20 6 19 20 1 4 1 4 1 3 1 3 2 11 2 11 11 29 15 31 3 19 20 3 19 20 3 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 15 28 15 28 5 29 5 29 16 30 16 30 5 31 5 31 95.943 -141.7311 -26.215 -64.375 57.9509 173.467 13.2521 -170.6223 172.8156 -11.0589 -175.5993 7.8986 5.1828 -171.3193 -2.3794 178.1496 176.7907 -2.6803 0.3016 -179.0644 0.4646 -179.7557 70.5822 -49.6255 -167.6376 -52.6666 -172.8743 69.1136 -167.384 72.4083 -45.6038 176.7352 54.7691 -61.5169 -60.0014 178.0326 61.7465 55.2747 -66.6913 177.0227 59.7049 179.4529 -60.6143 -178.1531 -58.4052 61.5277 -62.3589 57.389 177.3219 -46.5174 132.9393 131.0729 -49.4704 178.9055 -0.7818 1.2349 -178.4523 -178.7478 0.5832 -1.1558 178.1752 -0.5213 179.8052 179.1632 -0.5102 -0.3501 179.8822 179.3241 -0.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6951 LenP2D= 22604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.50D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00309 0.00320 0.00408 0.00486 0.00854 0.01204 0.01243 0.01702 0.01740 0.01928 0.02061 0.02078 0.02090 0.02111 0.02172 0.02341 0.03387 0.03537 0.03851 0.04130 0.04763 0.04832 0.04902 0.05329 0.05495 0.05543 0.05609 0.08323 0.08519 0.09462 0.12179 0.12352 0.12883 0.15625 0.15630 0.15765 0.16000 0.16000 0.16002 0.16014 0.16075 0.16519 0.21803 0.21959 0.21996 0.22099 0.22211 0.22637 0.23211 0.23404 0.23848 0.24182 0.25524 0.26723 0.29034 0.29452 0.30173 0.31962 0.32220 0.32709 0.32748 0.32807 0.32817 0.32857 0.33815 0.33889 0.33920 0.34101 0.34127 0.34268 0.34419 0.34987 0.35126 0.41038 0.42063 0.42600 0.43075 0.43652 0.44907 0.45773 0.49511 0.51808 0.53076 0.61812 0.79286 0.94989 RFO step: Lambda=-1.99239805D-07. 1 2 3 0.00160616 0.00000110 0.00000000 0.00000049 0.00000008 0.00000008 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.39102 2.41448 2.78352 2.58489 1.95150 2.74290 2.62633 1.93313 2.57700 2.58210 2.92407 2.92091 2.09315 2.09635 2.09317 2.08507 2.91770 2.09718 2.09496 2.09049 2.08869 2.09093 2.83882 2.68119 2.68478 2.66123 2.06825 2.07461 2.67474 2.06737 2.07041 2.11893 2.12295 2.04064 2.24730 1.94346 2.09240 2.04936 1.98784 1.90147 1.88276 1.91812 1.90672 1.86252 1.97472 1.88887 1.87203 1.91579 1.92170 1.88827 1.96447 1.90569 1.91263 1.91211 1.90660 1.85938 1.93600 1.94494 1.93803 1.88162 1.87826 1.88230 2.21416 2.05724 2.01176 2.05505 2.17050 2.05731 2.13662 2.10650 2.04003 2.08052 2.06984 2.13282 2.15705 1.99786 2.12786 2.07074 2.11454 2.09790 2.15101 2.01974 2.11243 1.80124 -2.35497 -0.32139 -1.30001 0.82697 2.86055 0.03882 -3.10949 -3.14130 -0.00642 -3.10097 0.04670 0.04689 -3.08863 -0.05827 3.09220 3.07660 -0.05612 0.00567 -3.10541 0.01620 -3.13053 1.10697 -1.00484 -3.08175 -1.04105 3.13032 1.05341 -3.05656 1.11481 -0.96210 3.11745 0.99004 -1.04043 -1.02681 3.12896 1.09849 1.01116 -1.11625 3.13646 1.04802 -3.13857 -1.03974 -3.11141 -1.01481 1.08402 -1.08071 1.01589 3.11472 -0.25942 2.87345 2.85444 -0.29587 3.13848 0.00179 0.02278 -3.11391 -3.13889 -0.03001 -0.02506 3.08382 -0.00303 3.13755 3.13348 -0.00913 -0.01752 3.12947 3.12507 -0.01112 -0.00002 0.00006 0.00000 -0.00005 -0.00004 -0.00011 0.00002 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00020 0.00002 0.00018 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00010 -0.00017 0.00010 -0.00012 0.00002 -0.00010 0.00017 -0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00012 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00045 -0.00046 -0.00047 -0.00098 -0.00099 -0.00100 -0.00019 -0.00025 0.00031 0.00025 -0.00096 -0.00091 -0.00030 -0.00024 0.00027 -0.00017 -0.00045 -0.00089 0.00015 0.00030 0.00014 0.00007 0.00004 0.00008 0.00008 0.00006 0.00010 0.00010 0.00009 0.00013 0.00014 0.00014 0.00013 0.00014 0.00013 0.00011 0.00012 0.00012 0.00010 0.00012 0.00003 0.00002 0.00003 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00211 -0.00168 -0.00232 -0.00190 0.00006 0.00005 0.00026 0.00025 -0.00014 -0.00029 -0.00035 -0.00050 0.00000 0.00001 0.00001 0.00002 -0.00021 -0.00014 -0.00022 -0.00015 0.00013 0.00016 -0.00003 -0.00009 0.00003 -0.00016 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00009 0.00006 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00007 -0.00007 -0.00006 0.00013 -0.00008 0.00000 -0.00002 -0.00007 -0.00002 0.00002 0.00009 -0.00005 0.00002 0.00014 -0.00011 -0.00001 0.00002 -0.00006 -0.00003 0.00007 0.00000 -0.00002 0.00004 0.00000 -0.00008 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00006 -0.00007 0.00008 -0.00002 -0.00016 -0.00026 0.00042 -0.00002 0.00006 -0.00003 0.00007 -0.00022 0.00014 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00194 0.00178 0.00189 0.00208 0.00192 0.00202 0.00015 -0.00012 0.00002 -0.00025 0.00056 0.00080 -0.00030 -0.00006 -0.00068 -0.00083 0.00024 0.00010 -0.00010 0.00061 -0.00027 -0.00027 -0.00101 -0.00092 -0.00088 -0.00097 -0.00089 -0.00084 -0.00104 -0.00095 -0.00090 -0.00006 -0.00001 -0.00008 -0.00010 -0.00005 -0.00012 0.00001 0.00006 -0.00001 -0.00016 -0.00019 -0.00019 -0.00023 -0.00026 -0.00026 -0.00019 -0.00022 -0.00023 0.00108 0.00122 0.00050 0.00064 -0.00040 -0.00068 0.00014 -0.00014 0.00074 -0.00003 0.00016 -0.00061 -0.00047 -0.00027 -0.00018 0.00002 0.00055 0.00056 0.00035 0.00036 0.00006 0.00014 -0.00002 -0.00009 -0.00002 -0.00020 0.00001 -0.00004 -0.00005 -0.00001 -0.00006 -0.00003 -0.00004 0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 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0.00060 -0.00032 -0.00019 -0.00111 -0.00047 -0.00026 -0.00017 0.00004 0.00034 0.00042 0.00013 0.00021 2.39107 2.41462 2.78350 2.58480 1.95147 2.74270 2.62635 1.93309 2.57694 2.58209 2.92401 2.92088 2.09311 2.09639 2.09314 2.08512 2.91769 2.09717 2.09496 2.09048 2.08868 2.09091 2.83876 2.68110 2.68485 2.66123 2.06824 2.07458 2.67473 2.06738 2.07040 2.11895 2.12301 2.04057 2.24704 1.94342 2.09272 2.04930 1.98787 1.90144 1.88268 1.91808 1.90678 1.86260 1.97468 1.88885 1.87220 1.91569 1.92168 1.88828 1.96440 1.90569 1.91267 1.91213 1.90660 1.85941 1.93600 1.94489 1.93805 1.88162 1.87828 1.88232 2.21419 2.05733 2.01165 2.05508 2.17046 2.05731 2.13637 2.10640 2.04038 2.08049 2.06990 2.13279 2.15709 1.99776 2.12790 2.07078 2.11454 2.09787 2.15103 2.01970 2.11244 1.80273 -2.35364 -0.31997 -1.29891 0.82790 2.86158 0.03878 -3.10986 -3.14096 -0.00641 -3.10137 0.04660 0.04629 -3.08892 -0.05868 3.09121 3.07639 -0.05691 0.00572 -3.10450 0.01608 -3.13073 1.10600 -1.00569 -3.08254 -1.04197 3.12953 1.05268 -3.05751 1.11399 -0.96286 3.11754 0.99016 -1.04037 -1.02679 3.12902 1.09849 1.01129 -1.11608 3.13657 1.04789 -3.13874 -1.03991 -3.11157 -1.01501 1.08381 -1.08083 1.01573 3.11456 -0.26045 2.87299 2.85262 -0.29712 3.13813 0.00115 0.02318 -3.11380 -3.13828 -0.03033 -0.02525 3.08270 -0.00350 3.13729 3.13331 -0.00909 -0.01718 3.12989 3.12520 -0.01091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000027 0.006457 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.792793e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 13 13 14 15 15 16 10 12 7 10 26 10 12 27 14 16 7 8 17 18 19 20 9 21 22 23 24 25 12 13 14 15 28 29 16 30 31 1.2653 1.2777 1.473 1.3679 1.0327 1.4515 1.3898 1.023 1.3637 1.3664 1.5474 1.5457 1.1076 1.1093 1.1077 1.1034 1.544 1.1098 1.1086 1.1062 1.1053 1.1065 1.5022 1.4188 1.4207 1.4083 1.0945 1.0978 1.4154 1.094 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 10 10 10 12 14 7 7 7 8 8 17 3 3 3 6 6 19 6 6 6 9 9 21 8 8 8 23 23 24 1 1 3 12 12 13 2 2 4 11 11 15 5 5 11 13 13 16 5 5 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 10 26 26 12 27 27 16 8 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 3 4 4 13 14 14 4 11 11 15 28 28 11 29 29 16 30 30 15 31 31 121.4056 121.6363 116.9201 128.7609 111.3522 119.886 117.4197 113.8951 108.9463 107.8741 109.9003 109.2471 106.7144 113.1433 108.2243 107.2592 109.7668 110.1051 108.1896 112.5559 109.1877 109.5859 109.5559 109.2401 106.5346 110.9248 111.437 111.0408 107.809 107.6163 107.8479 126.8623 117.8713 115.2654 117.7456 124.3608 117.8754 122.4195 120.6934 116.8852 119.2051 118.5929 122.2014 123.5898 114.4691 121.9173 118.6449 121.1542 120.2008 123.2437 115.7224 121.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 26 26 26 7 7 26 26 12 12 27 27 10 10 27 27 16 16 14 14 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 11 11 28 28 13 13 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 19 20 6 19 20 1 4 1 4 1 3 1 3 2 11 2 11 11 29 15 31 3 19 20 3 19 20 3 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 15 28 15 28 5 29 5 29 16 30 16 30 5 31 5 103.2035 -134.9296 -18.4142 -74.4848 47.3821 163.8975 2.2241 -178.1605 -179.9832 -0.3678 -177.6722 2.6759 2.6865 -176.9654 -3.3387 177.17 176.276 -3.2153 0.3246 -177.9271 0.9284 -179.366 63.4249 -57.5731 -176.5711 -59.648 179.354 60.356 -175.1282 63.8737 -55.1243 178.6169 56.7252 -59.6124 -58.832 179.2763 62.9387 57.9354 -63.9563 179.7061 60.0469 -179.827 -59.573 -178.2704 -58.1442 62.1098 -61.9199 58.2063 178.4603 -14.8638 164.6368 163.5475 -16.9519 179.8215 0.1025 1.3051 -178.4139 -179.8449 -1.7197 -1.4356 176.6897 -0.1735 179.7686 179.5349 -0.523 -1.004 179.3056 179.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117666 0.000000 2.320392 2.709913 0.000000 2.276536 2.291801 2.431065 0.000000 6.299057 4.718051 6.585621 4.325289 0.000000 3.710541 4.617859 2.511437 4.554190 8.405119 0.000000 2.852322 4.084559 1.485176 3.794667 7.986557 1.535008 0.000000 4.897083 4.490189 3.142787 5.147521 8.617960 1.533936 2.556992 0.000000 6.015054 5.643854 4.536600 6.305574 9.422882 2.530646 3.907514 1.526696 0.000000 1.220080 2.921216 1.383651 1.456539 5.746223 3.372317 2.474589 4.248634 5.475616 0.000000 4.706465 2.391874 4.428780 2.446729 2.421390 6.474591 5.894115 6.616327 7.634336 3.850399 0.000000 3.606542 1.219605 2.954659 1.408423 3.789104 5.046437 4.421031 5.230131 6.353698 2.564624 1.490080 0.000000 5.841028 2.985947 5.316358 3.595328 2.811864 7.476627 6.795684 7.461663 8.534163 4.926646 1.403500 2.492797 0.000000 5.037341 3.542056 5.249038 3.021053 1.355550 7.058959 6.636800 7.317275 8.171324 4.423506 1.409046 2.537821 2.421682 0.000000 6.979742 4.332894 6.664247 4.759878 2.426258 8.787215 8.146785 8.769039 9.767213 6.163514 2.412857 3.771652 1.395846 2.762053 0.000000 7.138396 5.014155 7.173541 5.017578 1.359696 9.160688 8.634390 9.250130 10.133796 6.471627 2.753652 4.243523 2.410364 2.331619 1.405223 0.000000 3.390294 4.577294 2.720070 4.230339 7.841060 1.108511 2.179388 2.178108 2.782288 3.167103 6.135926 4.811368 7.274234 6.515499 8.508827 8.719328 0.000000 4.313710 5.710498 3.441978 5.506855 9.424626 1.108769 2.163188 2.175378 2.741490 4.219750 7.535152 6.107234 8.552643 8.077556 9.864489 10.217071 1.761370 0.000000 3.745165 4.436254 2.104444 4.502001 8.667635 2.195714 1.113802 2.752062 4.175821 3.287900 6.435479 4.954239 7.159875 7.338819 8.545118 9.183073 3.109161 2.601622 0.000000 2.456880 4.838195 2.131581 4.031164 8.313488 2.183646 1.117608 3.507876 4.699417 2.582106 6.349692 4.941267 7.315004 6.977722 8.625981 9.030230 2.582314 2.411771 1.792913 0.000000 5.448678 4.882802 3.496765 5.714961 9.303123 2.177796 2.771462 1.107823 2.167535 4.774607 7.158020 5.739982 7.859376 8.006965 9.205414 9.822993 3.096576 2.558623 2.502112 3.735478 0.000000 4.780849 3.550212 2.846613 4.540775 7.721649 2.178806 2.825017 1.108395 2.165439 3.917164 5.709178 4.384959 6.495828 6.456332 7.780901 8.289498 2.529702 3.095391 3.080204 3.878177 1.768577 0.000000 5.883107 5.655707 4.707079 6.134003 8.973370 2.798468 4.247515 2.183699 1.096319 5.410202 7.400293 6.220586 8.405343 7.758360 9.564812 9.785088 2.596651 3.087574 4.757197 4.945360 3.092324 2.537448 0.000000 6.892076 5.915910 5.211774 6.917425 9.760272 3.489280 4.724942 2.176873 1.096251 6.226295 7.970829 6.758658 8.750570 8.563868 9.951743 10.379291 3.785975 3.759643 4.845526 5.616385 2.506717 2.497563 1.765745 0.000000 6.447034 6.574734 5.132176 7.052565 10.367114 2.807124 4.220427 2.184801 1.095941 6.067002 8.569142 7.241892 9.498651 9.091610 10.755312 11.114550 3.161200 2.562534 4.411674 4.845081 2.536199 3.091426 1.766580 1.766419 0.000000 3.225212 1.980399 1.031750 2.627593 6.361862 2.861119 2.159072 2.961770 4.360431 2.106815 4.090650 2.615206 4.836707 5.058736 6.210955 6.830993 3.125507 3.894966 2.481269 3.044902 3.256908 2.355686 4.584291 4.842956 5.108957 0.000000 2.406208 3.204623 3.311038 1.030370 3.971320 5.325100 4.559094 6.055829 7.155756 2.087827 2.595357 2.119255 3.769779 2.785494 4.725273 4.769954 4.891984 6.202600 5.317460 4.592259 6.662400 5.500045 6.899996 7.817372 7.863875 3.635311 0.000000 6.014884 2.813824 5.154572 3.861302 3.905191 7.366257 6.594519 7.246288 8.404321 5.008087 2.168442 2.695816 1.093449 3.417134 2.170485 3.412209 7.326511 8.433955 6.792447 7.184247 7.496589 6.284583 8.415101 8.560793 9.354412 4.573831 4.226394 0.000000 4.557172 3.821901 5.057708 2.877676 2.086319 6.612611 6.325338 7.001753 7.753179 4.110269 2.194661 2.797625 3.431374 1.098492 3.859673 3.306994 5.935681 7.573667 7.153308 6.582950 7.795796 6.234982 7.237099 8.236010 8.621493 5.012658 2.540547 4.345968 0.000000 7.899599 5.065924 7.457827 5.691076 3.403385 9.624467 8.933734 9.525299 10.549709 7.052341 3.408119 4.655235 2.165015 3.850218 1.088641 2.170897 9.420641 10.706037 9.235080 9.444383 9.878082 8.517627 10.409552 10.667064 11.548235 6.945883 5.694045 2.513733 4.947333 0.000000 8.151170 6.097641 8.266680 6.078620 2.087416 10.234331 9.724770 10.315160 11.158377 7.534198 3.850807 5.340602 3.418625 3.304375 2.188609 1.097968 9.763247 11.287377 10.279945 10.102432 10.899420 9.345283 10.775537 11.381101 12.148278 7.927651 5.762020 4.341491 4.169447 2.530617 0.000000 1.0891773 0.2066893 0.1924157 -10.03581 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13242 0.85928 0.96933 0.83130 1.27567 1.08425 1.05906 0.42948 0.29722 0.30857 1.13241 0.85928 0.96744 0.84730 1.22422 1.07069 1.12642 0.35820 0.29391 0.35605 1.15918 0.83118 0.82719 0.70385 0.95538 1.05021 1.09988 0.13180 0.25733 0.35150 1.15925 0.83104 0.83145 0.74132 0.96932 1.06673 1.06064 0.19897 0.31276 0.28883 1.15977 0.83033 0.89330 0.73009 0.95642 1.14147 0.82424 -0.06597 0.24273 0.27783 1.17430 0.81424 0.72764 0.59886 0.90909 0.88971 0.86395 0.16359 0.14686 0.04738 1.17433 0.81426 0.73045 0.65038 0.74949 0.94643 0.93069 0.05030 0.20465 0.13915 1.17428 0.81431 0.72554 0.59418 0.90531 0.88752 0.87092 0.16475 0.14776 0.06248 1.17422 0.81435 0.72621 0.67708 0.90781 0.91469 0.89768 0.19747 0.21417 0.17522 1.17445 0.81440 0.79278 0.13037 0.83561 0.84619 0.82960 0.09570 0.11359 0.12022 1.17430 0.81392 0.75714 0.42300 0.90120 0.93183 0.79992 -0.10141 -0.19412 0.22903 1.17447 0.81395 0.79278 0.25573 0.91922 0.80391 0.79559 0.08614 0.10743 0.11246 1.17440 0.81402 0.76063 0.52494 0.92644 0.94996 0.73618 0.01791 0.17270 0.20641 1.17439 0.81405 0.76248 0.54249 0.88441 0.94809 0.76119 0.19001 0.18441 0.21037 1.17438 0.81413 0.75897 0.49660 0.92962 0.93831 0.75839 0.02692 0.05526 0.22403 1.17444 0.81418 0.77145 0.49742 0.94221 0.88809 0.74965 0.14005 0.13059 0.21081 0.51123 0.27181 0.51205 0.29077 0.51136 0.27936 0.50428 0.24434 0.51450 0.29017 0.51474 0.28350 0.51434 0.26971 0.51487 0.26427 0.51453 0.27290 0.47420 0.16221 0.48353 0.16570 0.51210 0.21599 0.51424 0.21425 0.51498 0.24205 0.51425 0.23514 0.8226 -2.6373 -0.8389 2.8872 -79.0998 -97.1349 -104.1215 -6.1053 4.6306 -4.1213 14.3523 -3.6828 -10.6695 -6.1053 4.6306 -4.1213 78.6255 61.9922 -49.5096 27.0855 -39.8148 -12.8599 30.8099 16.1606 -12.7323 16.1434 -5785.8499 -562.7177 -935.7592 -250.2754 -46.9826 -102.5583 -74.6209 99.9918 -90.2936 -1161.3095 -1248.3279 -266.6059 -4.8231 41.7994 12.7226 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 0 206.13659999999993 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230642 0.000000 2.355515 2.709086 0.000000 2.329119 2.338375 2.381731 0.000000 6.288388 4.861281 6.580746 4.311680 0.000000 3.815085 4.724511 2.521021 4.641204 8.685250 0.000000 2.905114 4.059086 1.472973 3.767209 8.023012 1.547350 0.000000 4.941311 4.495453 3.113612 5.124882 8.807820 1.545679 2.592490 0.000000 6.096616 5.747085 4.538575 6.361476 9.790735 2.569795 3.963761 1.543980 0.000000 1.265271 2.984682 1.367862 1.451479 5.738896 3.457197 2.478007 4.257460 5.537601 0.000000 4.773424 2.418407 4.400097 2.465053 2.453944 6.586980 5.871654 6.598845 7.716682 3.869506 0.000000 3.651552 1.277687 2.909955 1.389796 3.845066 5.141631 4.380508 5.220244 6.439613 2.562074 1.502240 0.000000 6.056266 2.835657 5.318159 3.729096 2.841167 7.453177 6.763733 7.222166 8.316159 5.043768 1.418824 2.500866 0.000000 4.981041 3.714010 5.229739 2.954788 1.363687 7.346915 6.664685 7.534627 8.569457 4.381041 1.420727 2.585414 2.432379 0.000000 7.195907 4.238124 6.676200 4.891497 2.447624 8.804640 8.134288 8.568285 9.595938 6.283152 2.438471 3.796989 1.408264 2.770503 0.000000 7.248230 5.039271 7.173913 5.080053 1.366388 9.311002 8.644580 9.243466 10.233471 6.529204 2.779087 4.281035 2.428513 2.332982 1.415414 0.000000 3.495490 4.879368 2.770876 4.447369 8.329055 1.107647 2.175805 2.186671 2.811700 3.318768 6.430587 5.078845 7.419802 7.010942 8.704956 9.065519 0.000000 4.483318 5.776498 3.447292 5.621306 9.741272 1.109343 2.163017 2.179504 2.795089 4.335076 7.656985 6.197756 8.530161 8.394278 9.889961 10.392537 1.778850 0.000000 3.778786 4.313206 2.101677 4.415883 8.601843 2.186430 1.107656 2.827798 4.257062 3.258323 6.332184 4.838786 7.060882 7.266566 8.457279 9.100993 3.094140 2.520052 0.000000 2.464171 4.787738 2.086020 3.973450 8.277901 2.187571 1.103371 3.537003 4.753189 2.540610 6.299889 4.865264 7.322495 6.919030 8.648285 9.023794 2.514818 2.465168 1.790908 0.000000 5.496874 4.714915 3.447130 5.611729 9.330707 2.179058 2.812524 1.109780 2.182334 4.748010 7.002988 5.601156 7.491388 8.064459 8.866136 9.663322 3.098197 2.532237 2.593703 3.804732 0.000000 4.746674 3.577043 2.793647 4.456421 7.860093 2.183338 2.840737 1.108607 2.177376 3.864697 5.652748 4.349706 6.212256 6.628841 7.535029 8.233497 2.539647 3.096394 3.172141 3.855404 1.777892 0.000000 5.947552 5.892961 4.718175 6.254784 9.496288 2.836062 4.289115 2.197192 1.106241 5.492167 7.603907 6.413578 8.299926 8.306244 9.516380 10.025830 2.626348 3.158755 4.822544 4.958681 3.108061 2.540717 0.000000 6.951553 5.962922 5.203316 6.921376 10.069684 3.533991 4.787552 2.202940 1.105288 6.258228 7.979648 6.788921 8.409255 8.914078 9.649109 10.382717 3.827922 3.811099 4.950609 5.677534 2.529047 2.523979 1.786996 0.000000 6.568122 6.653623 5.138526 7.132340 10.754786 2.834220 4.274378 2.198834 1.106471 6.152866 8.664047 7.328902 9.305315 9.500703 10.611064 11.239398 3.171853 2.605366 4.466486 4.922807 2.549188 3.105359 1.785757 1.787624 0.000000 3.235426 1.877283 1.032687 2.486004 6.301745 3.001217 2.198141 3.074727 4.520101 2.053429 3.955562 2.471181 4.658697 5.001870 6.054551 6.717271 3.351665 3.990944 2.490344 3.024643 3.278470 2.483059 4.787374 4.982192 5.251080 0.000000 2.421603 3.246344 3.254087 1.022968 3.885593 5.400210 4.528047 6.015906 7.190544 2.057789 2.619022 2.096380 3.998452 2.594622 4.949108 4.857665 5.077370 6.328955 5.235100 4.534820 6.558558 5.381582 6.986857 7.796595 7.937294 3.489695 0.000000 6.286498 2.485053 5.145349 4.022935 3.935221 7.190776 6.516751 6.798314 7.914782 5.152523 2.167317 2.667560 1.094468 3.421898 2.196309 3.439543 7.302984 8.245736 6.668755 7.193159 6.933397 5.794134 8.027255 7.917741 8.893512 4.335233 4.519206 0.000000 4.349362 4.104515 5.044580 2.709601 2.074874 7.047547 6.394147 7.427492 8.424984 3.993222 2.207478 2.865824 3.445953 1.097839 3.866257 3.298916 6.593513 8.048174 7.114768 6.505191 8.049856 6.612297 8.076425 8.886446 9.299072 5.030325 2.058859 4.354365 0.000000 8.184648 4.916721 7.487433 5.865082 3.425017 9.573091 8.919554 9.210932 10.213828 7.215626 3.440882 4.683904 2.184982 3.863748 1.094007 2.181309 9.540888 10.654465 9.154667 9.498060 9.429012 8.161857 10.191683 10.168110 11.241586 6.778129 5.991654 2.557513 4.958550 0.000000 8.261544 6.118942 8.265678 6.140980 2.089701 10.391616 9.735735 10.310784 11.265713 7.591654 3.874007 5.376160 3.432194 3.305954 2.191505 1.095615 10.121067 11.474676 10.194242 10.098273 10.736602 9.289380 11.030581 11.387544 12.284006 7.811985 5.851730 4.367419 4.159487 2.530592 0.000000 1.0619299 0.2073222 0.1864647 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= 183 183 183 183 183 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 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= 6943 LenP2D= 22521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.39D-03 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.586616178532 -741.444788281132 0.141827897401 -741.831718920162 -0.386930639030 -741.918438088710 -0.086719168548 -741.939704108534 -0.021266019824 -741.947650966141 -0.007946857607 -741.948433987297 -0.000783021156 -741.948485399059 -0.000051411763 -741.948492224774 -0.000006825714 -741.948562471212 -0.000070246439 -741.948562178708 0.000000292505 -741.948562741326 -0.000000562619 -741.948562793752 -0.000000052426 -741.948562806347 -0.000000012595 -741.948562807800 -0.000000001453 -741.948562807856 -0.000000000056 -741.948562807871 -0.000000000014 -741.948562808 17 7.388976312621e+02 -3.799857022694e+03 1.284158456666e+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= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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. 3.23635879e-01 -1.03761070e+00 -3.30045557e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020521409 0.045475006 0.041079248 -0.033932864 -0.054659090 -0.036723817 -0.005452677 0.005783709 -0.004556265 0.003639368 -0.004994969 -0.006837076 0.005605799 0.009906028 -0.002979527 -0.002722764 0.001746805 0.001257868 0.002182870 0.000254849 0.014985139 0.001608240 -0.001695018 -0.000550078 -0.000628062 -0.002007158 -0.006160301 0.019938347 -0.042135710 -0.032700409 -0.006152638 0.001414909 0.002092662 0.020996664 0.051316339 0.038889908 -0.003188558 -0.009908173 -0.000181808 -0.000126900 0.004072663 0.002325728 0.007884303 -0.004981984 -0.001384352 0.005272863 0.004595619 -0.001306476 0.001616276 -0.000784213 0.001043383 -0.001051913 -0.002182169 0.000142515 -0.000241803 0.003783005 -0.002210380 0.005743279 -0.004714807 -0.006880562 -0.001035772 -0.000308073 0.001408789 0.000824589 0.000518265 -0.000409248 0.003125732 0.005572410 -0.001122291 -0.000617313 -0.003462164 -0.005399133 -0.005991461 0.000975718 0.003056553 0.007348316 0.004029227 0.005636555 -0.004724341 -0.003173232 -0.002572694 -0.001256551 -0.000421410 0.000013274 0.000286787 -0.001108415 -0.000369700 0.002968782 -0.002400169 -0.000133564 -0.001397189 -0.000507794 0.000546058 0.054659090 0.014229928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.961890927694 -741.962050676613 -0.000159748920 -741.962050628609 0.000000048004 -741.962051113256 -0.000000484647 -741.962172896986 -0.000121783730 -741.962172060662 0.000000836325 -741.962173187192 -0.000001126531 -741.962173186720 0.000000000472 -741.962173205366 -0.000000018646 -741.962173206798 -0.000000001432 -741.962173207099 -0.000000000301 -741.962173207113 -0.000000000014 -741.962173207121 -0.000000000008 -741.962173207 13 7.384079020621e+02 -3.785993156802e+03 1.277469734181e+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= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85921 0.97232 0.85233 1.26995 1.05850 1.05406 0.44139 0.29655 0.34565 1.13250 0.85922 0.96849 0.87610 1.22467 1.05763 1.09917 0.39069 0.30204 0.38886 1.15914 0.83120 0.82612 0.69536 0.96954 1.03683 1.11411 0.12902 0.21829 0.38647 1.15919 0.83107 0.82908 0.74042 0.97831 1.04539 1.08916 0.19751 0.24884 0.33172 1.15982 0.83028 0.89558 0.74637 0.97177 1.10451 0.83152 -0.01143 0.22462 0.24278 1.17432 0.81426 0.72751 0.60498 0.89765 0.89665 0.85874 0.13903 0.16417 0.05149 1.17431 0.81426 0.73190 0.64383 0.75014 0.95943 0.92568 0.04087 0.20816 0.13417 1.17430 0.81432 0.72493 0.60273 0.90308 0.88696 0.86259 0.16786 0.15216 0.06237 1.17426 0.81437 0.72491 0.68690 0.89811 0.91319 0.88869 0.19203 0.22173 0.17255 1.17449 0.81441 0.79235 0.13188 0.82531 0.85431 0.81382 0.12039 0.10051 0.13052 1.17434 0.81394 0.75493 0.45710 0.88576 0.91733 0.80986 -0.07210 -0.17007 0.19515 1.17453 0.81400 0.79151 0.25289 0.90706 0.80803 0.77179 0.07402 0.09017 0.12657 1.17443 0.81404 0.76185 0.53857 0.92483 0.93333 0.73783 0.01177 0.16639 0.17886 1.17441 0.81405 0.76146 0.54943 0.87266 0.93863 0.77293 0.16611 0.17102 0.21081 1.17440 0.81414 0.75817 0.51257 0.91769 0.91848 0.77739 -0.00732 0.08111 0.22840 1.17446 0.81418 0.77331 0.50010 0.94935 0.86850 0.75183 0.15566 0.13310 0.20318 0.51176 0.27409 0.51193 0.29315 0.51361 0.27539 0.50938 0.23710 0.51380 0.29495 0.51392 0.27804 0.51055 0.27639 0.51109 0.27138 0.51060 0.28126 0.46991 0.15825 0.48800 0.16304 0.50803 0.20611 0.51735 0.24339 0.51229 0.24702 0.51497 0.23227 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282470 -0.299362 -0.366082 -0.450698 0.004180 -0.328811 -0.382766 -0.351310 -0.686749 0.242021 0.233773 0.189441 -0.241900 -0.431512 -0.175043 -0.323683 0.214156 0.194921 0.210999 0.253515 0.191250 0.208041 0.213061 0.217533 0.208140 0.371838 0.348953 0.285858 0.239255 0.240687 0.252764 0.00000 3.77933471e-01 -1.12630153e+00 -6.32223830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9606 -2.8628 -1.6070 3.4206 -82.4320 -99.0263 -101.4938 -4.1517 -0.6776 -3.6746 11.8854 -4.7089 -7.1764 -4.1517 -0.6776 -3.6746 64.6286 55.1197 -55.4619 30.8017 -44.5452 -34.7383 33.4636 9.1468 -25.8113 22.4437 -5992.5179 -614.6448 -915.4232 -242.2064 -182.9423 -66.0735 -153.7364 50.7123 -178.3119 -1197.2243 -1238.9502 -266.8297 -35.7765 9.6695 16.6571 0 -741.9621732 5.43E-9 2.653E-5 8.8364713,-3.5009631,-5.3355082,-3.0867057,-0.5037426,-2.7319641 C01 [X(C11H15N3O2)] 0.3779335 -1.1263015 -0.6322238 @ -0.000004663 -0.000026522 -0.000001160 -0.000076003 -0.000025477 -0.000014734 0.000062756 -0.000024672 -0.000039284 -0.000056200 0.000005605 0.000021095 -0.000025322 0.000005177 0.000036201 0.000023035 -0.000018674 -0.000018389 0.000001534 0.000016285 -0.000007281 0.000012207 -0.000000651 -0.000000720 -0.000008923 0.000009510 0.000014396 0.000048510 0.000009322 -0.000036987 -0.000013609 -0.000081017 0.000007632 0.000108073 0.000019874 0.000044707 -0.000034339 0.000041925 -0.000037761 0.000049869 0.000007869 0.000004185 -0.000003037 0.000006734 0.000029093 -0.000013678 -0.000003895 -0.000017006 0.000000898 -0.000015849 0.000000810 -0.000015184 -0.000005219 0.000016190 0.000000176 0.000012170 0.000003263 -0.000020779 0.000020450 0.000008603 0.000000257 0.000003019 0.000001792 0.000000285 -0.000003850 -0.000001193 0.000000471 -0.000009078 -0.000002789 0.000004283 -0.000003762 0.000003056 0.000008164 -0.000006077 -0.000005541 -0.000009982 0.000044720 0.000008655 -0.000059595 0.000009465 0.000017034 0.000004063 -0.000002426 0.000009534 0.000021096 0.000009373 -0.000044510 0.000003406 -0.000004963 0.000010324 -0.000007767 0.000010633 -0.000009212 206.13659999999993 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000203134 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32167.inp" -scrdir="/scratch/" chk=000203134-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203134 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000042 0.118015 0.031068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.1533317715 190 444 190 59 59 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 0 206.13659999999993 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230642 0.000000 2.355514 2.709086 0.000000 2.329118 2.338376 2.381731 0.000000 6.288387 4.861280 6.580745 4.311680 0.000000 3.815084 4.724512 2.521022 4.641204 8.685250 0.000000 2.905114 4.059086 1.472974 3.767209 8.023012 1.547351 0.000000 4.941310 4.495453 3.113612 5.124882 8.807820 1.545679 2.592490 0.000000 6.096616 5.747085 4.538575 6.361477 9.790735 2.569795 3.963761 1.543981 0.000000 1.265271 2.984682 1.367862 1.451478 5.738895 3.457198 2.478007 4.257460 5.537602 0.000000 4.773423 2.418408 4.400097 2.465053 2.453944 6.586980 5.871654 6.598845 7.716683 3.869506 0.000000 3.651552 1.277687 2.909955 1.389797 3.845066 5.141631 4.380508 5.220244 6.439613 2.562074 1.502240 0.000000 6.056265 2.835657 5.318159 3.729096 2.841167 7.453177 6.763734 7.222166 8.316159 5.043768 1.418824 2.500865 0.000000 4.981041 3.714010 5.229739 2.954788 1.363686 7.346915 6.664686 7.534628 8.569458 4.381041 1.420727 2.585415 2.432379 0.000000 7.195907 4.238124 6.676200 4.891497 2.447624 8.804641 8.134289 8.568285 9.595938 6.283151 2.438471 3.796988 1.408264 2.770503 0.000000 7.248230 5.039271 7.173913 5.080053 1.366389 9.311003 8.644581 9.243466 10.233472 6.529204 2.779087 4.281035 2.428514 2.332982 1.415414 0.000000 3.495489 4.879368 2.770876 4.447369 8.329055 1.107647 2.175806 2.186671 2.811701 3.318768 6.430587 5.078845 7.419802 7.010942 8.704956 9.065520 0.000000 4.483318 5.776499 3.447292 5.621306 9.741272 1.109343 2.163017 2.179504 2.795089 4.335076 7.656986 6.197757 8.530161 8.394279 9.889961 10.392538 1.778851 0.000000 3.778786 4.313207 2.101677 4.415883 8.601843 2.186430 1.107656 2.827798 4.257063 3.258323 6.332184 4.838786 7.060882 7.266567 8.457279 9.100993 3.094141 2.520052 0.000000 2.464171 4.787739 2.086020 3.973450 8.277901 2.187571 1.103371 3.537002 4.753189 2.540611 6.299889 4.865264 7.322495 6.919031 8.648285 9.023794 2.514818 2.465168 1.790908 0.000000 5.496874 4.714915 3.447130 5.611729 9.330707 2.179057 2.812524 1.109779 2.182334 4.748010 7.002988 5.601156 7.491387 8.064459 8.866136 9.663322 3.098196 2.532237 2.593704 3.804732 0.000000 4.746674 3.577044 2.793648 4.456422 7.860094 2.183338 2.840738 1.108607 2.177376 3.864698 5.652749 4.349707 6.212256 6.628842 7.535029 8.233498 2.539648 3.096395 3.172142 3.855405 1.777891 0.000000 5.947552 5.892961 4.718176 6.254784 9.496288 2.836062 4.289115 2.197192 1.106241 5.492168 7.603908 6.413579 8.299926 8.306245 9.516380 10.025831 2.626349 3.158756 4.822545 4.958682 3.108060 2.540717 0.000000 6.951553 5.962922 5.203317 6.921376 10.069684 3.533991 4.787552 2.202940 1.105288 6.258228 7.979648 6.788922 8.409255 8.914078 9.649110 10.382718 3.827923 3.811099 4.950610 5.677534 2.529047 2.523978 1.786996 0.000000 6.568121 6.653623 5.138527 7.132340 10.754786 2.834220 4.274378 2.198834 1.106470 6.152865 8.664047 7.328902 9.305315 9.500703 10.611063 11.239398 3.171853 2.605366 4.466487 4.922806 2.549187 3.105358 1.785757 1.787623 0.000000 3.235426 1.877284 1.032687 2.486004 6.301745 3.001218 2.198141 3.074727 4.520101 2.053429 3.955563 2.471181 4.658697 5.001871 6.054551 6.717271 3.351665 3.990944 2.490344 3.024643 3.278470 2.483059 4.787374 4.982192 5.251080 0.000000 2.421602 3.246344 3.254086 1.022968 3.885593 5.400210 4.528047 6.015906 7.190544 2.057789 2.619023 2.096381 3.998452 2.594622 4.949109 4.857665 5.077370 6.328955 5.235100 4.534820 6.558558 5.381583 6.986858 7.796595 7.937293 3.489695 0.000000 6.286498 2.485053 5.145349 4.022936 3.935222 7.190776 6.516752 6.798313 7.914782 5.152522 2.167318 2.667560 1.094469 3.421899 2.196310 3.439544 7.302984 8.245737 6.668755 7.193159 6.933397 5.794134 8.027254 7.917741 8.893511 4.335233 4.519207 0.000000 4.349362 4.104515 5.044580 2.709601 2.074873 7.047548 6.394148 7.427492 8.424984 3.993222 2.207477 2.865824 3.445952 1.097838 3.866257 3.298916 6.593513 8.048175 7.114768 6.505192 8.049855 6.612298 8.076425 8.886447 9.299072 5.030325 2.058859 4.354365 0.000000 8.184648 4.916721 7.487433 5.865083 3.425018 9.573092 8.919555 9.210933 10.213828 7.215626 3.440883 4.683904 2.184983 3.863749 1.094007 2.181310 9.540888 10.654466 9.154668 9.498061 9.429012 8.161858 10.191683 10.168110 11.241586 6.778129 5.991655 2.557514 4.958550 0.000000 8.261544 6.118942 8.265678 6.140981 2.089702 10.391617 9.735736 10.310784 11.265713 7.591654 3.874007 5.376160 3.432194 3.305954 2.191505 1.095615 10.121067 11.474676 10.194242 10.098274 10.736602 9.289381 11.030582 11.387545 12.284006 7.811986 5.851731 4.367420 4.159487 2.530592 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:9,8,6,15,13,16,7,14,11,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1NNN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s8;s1s3s4;;s2s4s11;s11;s5s11;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0619299 0.2073222 0.1864647 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= 6943 LenP2D= 22521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.39D-03 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.600009704107 -741.363463354978 0.236546349129 -741.824605031979 -0.461141677000 -741.933812978615 -0.109207946636 -741.951552344120 -0.017739365505 -741.960719414469 -0.009167070348 -741.962043675465 -0.001324260997 -741.962138999720 -0.000095324255 -741.962151370497 -0.000012370776 -741.962153442442 -0.000002071945 -741.962140756482 0.000012685960 -741.962140628265 0.000000128217 -741.962140926063 -0.000000297797 -741.962140950152 -0.000000024090 -741.962140974091 -0.000000023939 -741.962140974870 -0.000000000779 -741.962140974951 -0.000000000081 -741.962140974935 0.000000000016 -741.962140974943 -0.000000000008 -741.962140975 19 7.384080320137e+02 -3.785993294500e+03 1.277469789740e+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= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122660. 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= 8.05D-15 1.04D-09 XBig12= 3.18D+02 9.47D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.20D+02 2.13D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 5.20D-01 6.50D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 3.27D-04 1.54D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 2.79D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 1.89D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 4.53D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.418 13.700 136.869 -11.510 21.046 99.002 320.662 18.602 284.735 -35.708 83.400 182.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.700S Mon Nov 6 22:01:07 2017 -18.77213 -18.74046 -14.06176 -14.02459 -14.02437 -10.04168 -10.03836 -9.96854 -9.96258 -9.95586 -9.94767 -9.94144 -9.93275 -9.89468 -9.89336 -9.88244 -0.98922 -0.96224 -0.89105 -0.86629 -0.84684 -0.76356 -0.72820 -0.71723 -0.66482 -0.63347 -0.60100 -0.58630 -0.57411 -0.54708 -0.52087 -0.51334 -0.49583 -0.47543 -0.45437 -0.43799 -0.42286 -0.41713 -0.40397 -0.39105 -0.38837 -0.37782 -0.37587 -0.37292 -0.36265 -0.35449 -0.35149 -0.33796 -0.32113 -0.30210 -0.28565 -0.28383 -0.28248 -0.26778 -0.25578 -0.24762 -0.22689 -0.22244 -0.21829 -0.11084 -0.08400 -0.03674 0.01101 0.04464 0.07064 0.08019 0.08953 0.09041 0.10158 0.10332 0.11843 0.12467 0.12654 0.13347 0.14411 0.14692 0.15225 0.15754 0.16660 0.17057 0.17641 0.19263 0.19533 0.20310 0.20598 0.21058 0.21428 0.21810 0.22856 0.23231 0.24949 0.25312 0.25843 0.26122 0.27221 0.28143 0.29246 0.29991 0.30687 0.30788 0.31436 0.32676 0.32870 0.34366 0.34740 0.35201 0.35865 0.36600 0.36768 0.37815 0.37953 0.38962 0.39777 0.40909 0.42354 0.42731 0.43164 0.44186 0.45162 0.47294 0.47991 0.49335 0.50668 0.53609 0.54797 0.56857 0.57485 0.58403 0.61119 0.61519 0.62064 0.63448 0.64788 0.66434 0.68448 0.72826 0.74584 0.76762 0.79740 0.81173 0.83854 0.85100 0.86381 0.87621 0.88291 0.90607 0.92187 0.93211 0.93986 0.94920 0.98463 0.98951 1.00741 1.01619 1.04344 1.07195 1.07898 1.09531 1.10536 1.11544 1.12766 1.15552 1.17739 1.19599 1.21712 1.24503 1.26439 1.33362 1.36448 1.39116 1.43903 1.45607 1.65082 1.69288 22.26709 22.38566 22.44628 22.48978 22.53643 22.56913 22.58569 22.62409 22.64142 22.66090 22.69796 31.45006 31.47456 31.49447 41.52586 41.54736 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282428 -0.299459 -0.365981 -0.450732 0.004205 -0.328805 -0.382826 -0.351331 -0.686681 0.241820 0.233910 0.189608 -0.242044 -0.431490 -0.174993 -0.323708 0.214160 0.194919 0.210981 0.253570 0.191249 0.208040 0.213048 0.217523 0.208123 0.371815 0.348942 0.285876 0.239239 0.240671 0.252780 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 N N N C C C C C C C C C C C -0.282428 -0.299459 0.005833 -0.101790 0.004205 0.080275 0.081725 0.047958 -0.047987 0.241820 0.233910 0.189608 0.043832 -0.192251 0.065678 -0.070928 0.00000 -3.75434089e-01 -1.16019729e+00 -5.69431207e-01 2.09417671e+02 1.36998399e+01 1.36869010e+02 -1.15098604e+01 2.10457592e+01 9.90023507e+01 -7.0427 -4.5861 -0.0002 0.0006 0.0007 3.8392 14.0182 25.2000 32.4763 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 13.3741 25.1268 32.4207 62.2858 78.4014 98.9961 130.2597 141.8367 183.0874 202.1389 228.3470 241.4031 280.9442 305.8104 352.3880 375.6394 409.9282 428.7802 470.4034 514.5058 605.6790 629.5798 651.0098 699.1590 706.6424 715.7296 730.8160 739.3172 798.5388 810.0700 837.5102 840.0429 872.5039 894.1836 914.3471 963.2512 973.3696 982.5974 1001.2241 1007.6164 1026.3737 1051.5217 1093.1080 1109.0579 1118.3596 1135.4312 1149.0543 1197.8652 1211.7230 1229.1851 1264.0661 1267.9995 1290.9014 1313.2367 1314.5662 1338.7973 1350.1924 1364.1933 1390.2591 1407.3923 1428.6570 1457.3845 1460.4240 1473.8965 1474.3031 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