Gaussian 09 GINC-KIMIK2033 CBGUSER 000149923 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.5701609999998 0 1 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7957.inp" -scrdir="/scratch/" chk=000149923.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149923 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 35 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 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 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 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 20 17 3 4 8 9 12 7 7 18 10 11 21 22 23 13 24 14 25 15 16 17 26 17 27 19 28 20 29 19 20 30 31 1.7209 1.6255 1.507 1.7632 1.801 1.3611 1.2542 1.2543 1.42 1.3961 1.3965 1.0934 1.0937 1.0934 1.3949 1.0861 1.3949 1.086 1.395 1.395 1.395 1.087 1.3949 1.087 1.3949 1.0838 1.3949 1.0867 1.3947 1.395 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 5 5 6 2 2 10 2 2 2 21 21 22 8 8 13 8 8 14 3 3 15 10 10 17 11 11 17 12 12 19 12 12 20 1 1 13 7 7 19 15 15 18 16 16 18 2 2 2 2 2 2 3 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 4 8 9 8 9 9 12 6 18 18 10 11 11 21 22 23 22 23 23 13 24 24 14 25 25 15 16 16 17 26 26 17 27 27 19 28 28 20 29 29 13 14 14 19 20 20 18 30 30 18 31 31 112.4181 106.9846 100.3927 117.8623 109.5228 108.1717 125.5568 122.5285 118.7369 118.7346 120.119 120.0844 119.7966 110.1168 110.0135 111.1023 108.5427 108.6567 108.3445 120.1031 120.4787 119.4181 120.0998 120.4791 119.4211 119.9822 120.0235 119.9943 120.0061 119.1865 120.8074 120.0055 119.1975 120.7969 120.0074 122.0687 117.9222 119.9941 120.2805 119.7253 119.9949 120.0162 119.9889 120.0528 119.939 120.0082 119.9964 117.9756 122.028 119.9996 117.9269 122.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 8 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 5 5 6 6 2 2 11 11 2 2 10 10 8 8 24 24 8 8 25 25 3 3 16 16 3 3 15 15 10 10 26 26 11 11 27 27 12 12 28 28 12 12 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 12 12 12 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 15 16 19 20 19 20 13 24 13 24 14 25 14 25 17 26 17 26 17 27 17 27 19 28 19 28 20 29 20 29 1 14 1 14 1 13 1 13 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 31 70.889 -60.0014 -172.8032 -47.3746 132.5955 -175.1454 4.8247 60.0096 -120.0203 176.7342 -63.6717 56.3017 -64.8152 54.7789 174.7524 64.8473 -175.5586 -55.5852 -30.0089 149.9774 -0.0022 179.9531 179.9655 -0.0792 179.9852 0.0407 0.015 -179.9295 -179.9808 0.011 -0.0107 179.9812 -0.018 -179.9645 179.9271 -0.0194 0.0092 179.9802 -179.9827 -0.0118 179.9959 -0.484 0.0097 179.5297 -179.9928 -0.0388 -0.0065 179.9475 -179.931 0.0165 0.0147 179.9622 179.9353 -0.0121 -0.0351 -179.9826 -0.0097 179.9019 -179.5494 0.3622 0.0034 179.9944 -179.9509 0.0401 179.9618 0.0539 0.0065 -179.9014 -179.9587 0.0507 -0.0034 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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= 11325 NPrTT= 57067 LenC2= 9663 LenP2D= 30488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.01096 0.01368 0.01468 0.01940 0.01941 0.02136 0.02145 0.02150 0.02151 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02195 0.02282 0.02737 0.05770 0.06300 0.06442 0.09544 0.09952 0.11151 0.13855 0.15584 0.15766 0.15991 0.15998 0.16000 0.16000 0.16003 0.16012 0.16027 0.16073 0.16891 0.17816 0.20895 0.21861 0.22003 0.22094 0.23020 0.23248 0.23995 0.24835 0.24999 0.25001 0.25017 0.25309 0.26034 0.26757 0.27716 0.30095 0.32314 0.34384 0.34407 0.34622 0.35161 0.35164 0.35168 0.35186 0.35236 0.35270 0.35404 0.35687 0.42265 0.42283 0.42384 0.42502 0.42805 0.45962 0.46308 0.46429 0.46471 0.46478 0.46584 0.46897 0.48110 0.55958 0.68733 0.80268 0.81699 RFO step: Lambda=-3.81463559D-07. 1 2 3 0.00190168 0.00000213 0.00000000 0.00000121 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.43239 3.39305 3.02627 3.50750 3.50641 2.64932 2.44415 2.44540 2.78943 2.67403 2.67349 2.08105 2.07999 2.07935 2.66701 2.07036 2.66780 2.07045 2.68514 2.68125 2.66558 2.06637 2.66312 2.06613 2.65730 2.06813 2.65266 2.06655 2.67027 2.67331 2.06568 2.06536 2.03961 1.78861 1.66627 1.96327 2.03231 1.94130 2.17159 2.16096 2.06181 2.06042 2.12424 2.05241 2.10653 1.89931 1.88673 1.92030 1.91615 1.92504 1.91583 2.09152 2.10797 2.08342 2.09155 2.08757 2.10403 2.15459 2.01722 2.11103 2.07210 2.10917 2.10191 2.07236 2.10809 2.10274 2.07949 2.09725 2.10626 2.09128 2.07554 2.11636 2.07433 2.07658 2.13226 2.08161 2.07801 2.12355 2.08525 2.11587 2.08202 2.07565 2.12319 2.08434 0.78760 -1.36700 2.94069 -0.75921 2.38057 -2.96411 0.17567 1.00348 -2.13993 3.05532 -1.14761 0.94434 -1.06924 1.01102 3.10296 1.21104 -2.99189 -0.89994 -0.36858 2.80122 0.00903 -3.13745 -3.13353 0.00318 -3.13581 0.03098 0.00765 -3.10875 3.13597 -0.01468 -0.00741 3.12511 0.00012 -3.13586 3.11688 -0.01911 -0.00059 3.14007 -3.13303 0.00763 -3.12855 -0.00749 -0.01663 3.10443 3.12370 -0.01450 0.00955 -3.12865 3.13805 -0.00833 -0.00913 3.12767 -3.13782 0.00857 0.00470 -3.13210 0.01013 -3.14138 -3.11082 0.02086 0.00391 3.14056 -3.14116 -0.00451 3.13986 0.00799 0.00329 -3.12858 3.13620 -0.00056 -0.01040 3.13602 0.00012 -0.00016 -0.00001 -0.00002 0.00000 0.00024 -0.00011 -0.00011 0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00008 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00015 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00090 0.00021 0.00008 0.00005 0.00052 -0.00028 -0.00028 -0.00007 -0.00022 -0.00002 -0.00007 -0.00006 -0.00001 0.00016 -0.00008 0.00008 -0.00008 -0.00015 -0.00014 -0.00020 -0.00007 -0.00017 -0.00006 -0.00002 -0.00006 0.00000 -0.00002 -0.00005 -0.00009 -0.00002 -0.00004 0.00010 0.00052 -0.00011 -0.00037 0.00007 -0.00011 -0.00053 0.00012 -0.00004 -0.00008 0.00010 -0.00042 0.00032 0.00048 0.00017 -0.00069 0.00017 -0.00002 -0.00010 -0.00016 0.00000 0.00016 -0.00017 -0.00006 0.00024 0.00006 -0.00013 0.00006 -0.00020 0.00009 0.00011 -0.00020 0.00012 0.00008 -0.00010 0.00016 -0.00005 0.00005 -0.00007 0.00002 -0.00020 -0.00020 0.00040 -0.00005 0.00006 -0.00001 0.00007 -0.00011 0.00003 -0.00007 -0.00006 0.00013 -0.00064 -0.00062 -0.00058 0.00167 0.00139 0.00141 0.00113 0.00175 0.00147 -0.00043 0.00014 -0.00029 -0.00035 0.00023 -0.00020 -0.00093 -0.00036 -0.00079 0.00013 0.00045 -0.00021 -0.00020 -0.00051 -0.00050 -0.00017 -0.00036 0.00012 -0.00007 0.00008 0.00009 -0.00021 -0.00020 0.00003 -0.00010 0.00022 0.00009 0.00013 0.00013 0.00012 0.00012 0.00012 0.00040 -0.00022 0.00006 -0.00010 -0.00012 0.00021 0.00019 0.00001 -0.00011 0.00013 0.00002 -0.00009 0.00003 -0.00009 0.00003 0.00007 0.00016 -0.00021 -0.00012 -0.00005 -0.00008 -0.00003 -0.00006 0.00009 0.00000 0.00008 0.00000 -0.00010 -0.00007 -0.00009 -0.00006 0.00019 -0.00045 -0.00002 0.00010 0.00003 0.00024 0.00003 0.00005 0.00023 0.00009 0.00009 -0.00001 0.00004 0.00010 -0.00001 0.00005 -0.00004 0.00005 -0.00009 -0.00001 0.00003 0.00003 0.00009 0.00002 0.00011 0.00003 0.00004 0.00001 0.00000 0.00006 0.00002 0.00002 -0.00007 0.00008 0.00011 -0.00010 0.00008 -0.00008 0.00005 -0.00001 0.00000 0.00001 0.00011 0.00004 -0.00015 -0.00013 -0.00006 0.00023 0.00008 -0.00003 -0.00008 0.00011 -0.00005 -0.00007 0.00007 -0.00006 -0.00001 -0.00015 -0.00005 0.00021 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00015 0.00006 0.00009 -0.00011 0.00010 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00006 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00008 0.00011 0.00127 0.00145 0.00136 0.00154 0.00141 0.00159 -0.00059 -0.00061 -0.00061 -0.00056 -0.00058 -0.00058 -0.00071 -0.00073 -0.00073 -0.00028 -0.00085 -0.00026 -0.00022 -0.00011 -0.00007 0.00007 0.00013 -0.00011 -0.00005 -0.00003 -0.00037 0.00014 -0.00020 -0.00002 0.00013 -0.00007 0.00008 -0.00005 -0.00011 0.00030 0.00023 -0.00016 -0.00013 0.00044 0.00047 0.00014 0.00024 -0.00041 -0.00031 0.00000 0.00012 -0.00015 -0.00003 0.00004 -0.00008 0.00010 -0.00002 -0.00018 -0.00020 -0.00021 -0.00022 0.00011 0.00016 0.00001 0.00006 -0.00007 -0.00005 -0.00012 -0.00010 0.00011 0.00006 0.00015 0.00011 0.00077 -0.00135 0.00019 0.00017 0.00008 0.00076 -0.00024 -0.00023 0.00017 -0.00013 0.00007 -0.00008 -0.00002 0.00008 0.00015 -0.00003 0.00004 -0.00002 -0.00023 -0.00015 -0.00018 -0.00005 -0.00007 -0.00004 0.00009 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00004 0.00060 0.00001 -0.00047 0.00015 -0.00018 -0.00049 0.00011 -0.00004 -0.00007 0.00021 -0.00039 0.00018 0.00035 0.00010 -0.00046 0.00025 -0.00005 -0.00018 -0.00004 -0.00004 0.00009 -0.00010 -0.00012 0.00022 -0.00008 -0.00018 0.00027 -0.00022 0.00009 0.00013 -0.00018 0.00012 0.00006 -0.00025 0.00022 0.00003 -0.00006 0.00004 0.00002 -0.00017 -0.00020 0.00037 -0.00003 0.00002 0.00001 0.00010 -0.00016 0.00006 -0.00008 -0.00009 0.00017 -0.00068 -0.00054 -0.00047 0.00295 0.00284 0.00277 0.00266 0.00316 0.00305 -0.00103 -0.00047 -0.00090 -0.00091 -0.00035 -0.00078 -0.00164 -0.00109 -0.00151 -0.00015 -0.00040 -0.00047 -0.00042 -0.00062 -0.00057 -0.00010 -0.00023 0.00002 -0.00012 0.00004 -0.00029 -0.00006 -0.00039 0.00001 0.00003 0.00014 0.00016 0.00008 0.00002 0.00042 0.00035 -0.00003 0.00027 0.00022 0.00053 0.00004 0.00011 -0.00020 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00001 -0.00011 -0.00004 -0.00042 -0.00035 0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00010 0.00001 -0.00001 0.00006 0.00004 3.43316 3.39170 3.02646 3.50767 3.50649 2.65008 2.44390 2.44516 2.78960 2.67389 2.67356 2.08097 2.07997 2.07943 2.66716 2.07033 2.66784 2.07042 2.68490 2.68110 2.66541 2.06633 2.66305 2.06609 2.65739 2.06810 2.65270 2.06654 2.67021 2.67328 2.06568 2.06534 2.03964 1.78921 1.66628 1.96280 2.03246 1.94112 2.17111 2.16107 2.06177 2.06035 2.12446 2.05202 2.10670 1.89966 1.88683 1.91984 1.91641 1.92499 1.91565 2.09148 2.10793 2.08350 2.09144 2.08745 2.10426 2.15450 2.01704 2.11130 2.07187 2.10926 2.10204 2.07218 2.10821 2.10279 2.07925 2.09747 2.10629 2.09122 2.07558 2.11638 2.07416 2.07638 2.13263 2.08158 2.07803 2.12356 2.08535 2.11571 2.08208 2.07556 2.12309 2.08452 0.78692 -1.36755 2.94022 -0.75626 2.38341 -2.96133 0.17834 1.00664 -2.13687 3.05430 -1.14808 0.94344 -1.07015 1.01066 3.10218 1.20940 -2.99297 -0.90145 -0.36873 2.80082 0.00856 -3.13787 -3.13415 0.00261 -3.13591 0.03075 0.00767 -3.10886 3.13602 -0.01497 -0.00748 3.12472 0.00014 -3.13582 3.11702 -0.01894 -0.00051 3.14009 -3.13262 0.00798 -3.12859 -0.00722 -0.01641 3.10496 3.12374 -0.01439 0.00935 -3.12877 3.13805 -0.00832 -0.00915 3.12766 -3.13787 0.00851 0.00471 -3.13209 0.01003 -3.14141 -3.11124 0.02051 0.00397 3.14063 -3.14117 -0.00451 3.13988 0.00794 0.00326 -3.12868 3.13620 -0.00057 -0.01035 3.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000035 0.009924 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.511591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 20 17 3 4 8 9 12 7 7 18 10 11 21 22 23 13 24 14 25 15 16 17 26 17 27 19 28 20 29 19 20 30 31 1.8163 1.7955 1.6014 1.8561 1.8555 1.402 1.2934 1.294 1.4761 1.415 1.4148 1.1012 1.1007 1.1003 1.4113 1.0956 1.4117 1.0956 1.4209 1.4189 1.4106 1.0935 1.4093 1.0933 1.4062 1.0944 1.4037 1.0936 1.413 1.4147 1.0931 1.0929 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 8 2 5 5 6 2 2 10 2 2 2 21 21 22 8 8 13 8 8 14 3 3 15 10 10 17 11 11 17 12 12 19 12 12 20 1 1 13 7 7 19 15 15 18 16 16 18 2 2 2 2 2 2 3 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 4 8 9 8 9 9 12 6 18 18 10 11 11 21 22 23 22 23 23 13 24 24 14 25 25 15 16 16 17 26 26 17 27 27 19 28 28 20 29 29 13 14 14 19 20 20 18 30 30 18 31 31 116.8608 102.4798 95.4702 112.4871 116.4426 111.2284 124.4231 123.8138 118.133 118.0531 121.7102 117.5944 120.6952 108.8225 108.1016 110.0252 109.7876 110.2966 109.7692 119.8356 120.7778 119.3711 119.8369 119.6088 120.5522 123.4487 115.5782 120.9531 118.7223 120.8464 120.4305 118.7374 120.7846 120.478 119.1461 120.1634 120.6799 119.8214 118.9199 121.2584 118.8505 118.9795 122.1694 119.2676 119.0614 121.6704 119.4759 121.2306 119.291 118.9258 121.6496 119.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 8 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 5 5 6 6 2 2 11 11 2 2 10 10 8 8 24 24 8 8 25 25 3 3 16 16 3 3 15 15 10 10 26 26 11 11 27 27 12 12 28 28 12 12 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 12 12 12 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 15 16 19 20 19 20 13 24 13 24 14 25 14 25 17 26 17 26 17 27 17 27 19 28 19 28 20 29 20 29 1 14 1 14 1 13 1 13 18 30 18 30 18 31 18 31 15 30 15 30 16 31 16 45.1261 -78.3234 168.4891 -43.4993 136.3968 -169.8308 10.0652 57.4953 -122.6087 175.0571 -65.753 54.1068 -61.263 57.9269 177.7867 69.3877 -171.4224 -51.5626 -21.1181 160.4982 0.5171 -179.7628 -179.5378 0.1822 -179.6688 1.7749 0.4383 -178.118 179.6781 -0.8414 -0.4248 179.0558 0.0071 -179.6714 178.5838 -1.0947 -0.034 179.9128 -179.5095 0.4372 -179.2529 -0.4292 -0.953 177.8708 178.9747 -0.8308 0.5472 -179.2583 179.797 -0.4773 -0.5232 179.2025 -179.7839 0.4908 0.2692 -179.4562 0.5807 -179.9875 -178.2368 1.195 0.2241 179.9407 -179.9751 -0.2585 179.9008 0.4579 0.1883 -179.2546 179.6908 -0.0322 -0.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.5701609999998 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276838 0.000000 6.928004 1.625549 0.000000 7.106839 1.506960 2.604176 0.000000 8.889789 7.150625 6.271647 7.208983 0.000000 9.215347 7.493252 6.270408 7.916893 2.199528 0.000000 8.614272 6.648894 5.570846 6.923469 1.254173 1.254280 0.000000 4.513657 1.763181 2.725013 2.804151 7.142989 7.502326 6.684847 0.000000 7.050152 1.800998 2.634816 2.707116 8.781100 8.873975 8.157430 2.886702 0.000000 4.000083 2.743814 3.157198 4.059066 7.428593 7.432832 6.807778 1.396140 3.387308 0.000000 4.000150 2.743642 3.879716 3.171706 7.289257 7.987069 7.054858 1.396497 3.950593 2.416012 0.000000 6.976386 2.658621 1.361110 3.332756 4.937408 4.936163 4.209735 3.286291 3.971728 3.622924 4.219622 0.000000 2.703283 4.043112 4.484525 5.220914 7.839112 7.855588 7.285625 2.418370 4.675535 1.394904 2.789720 4.736624 0.000000 2.703472 4.042997 5.019463 4.565263 7.707123 8.381840 7.516938 2.418606 5.098449 2.789809 1.394866 5.207184 2.415999 0.000000 6.974905 3.076104 2.386687 3.213364 4.117637 4.718016 3.714445 3.537991 4.720110 4.193732 4.029738 1.394976 5.134287 5.001176 0.000000 7.427358 3.872947 2.387180 4.702204 4.718238 4.115578 3.713837 4.281178 4.910482 4.205857 5.289609 1.394972 5.165377 6.080395 2.416096 0.000000 1.720873 4.555966 5.265526 5.426068 7.972340 8.319447 7.626176 2.792784 5.396569 2.416214 2.416073 5.425025 1.395014 1.394897 5.483923 6.026823 0.000000 7.849841 5.264594 4.150872 5.616617 2.302550 2.302614 1.419974 5.412030 6.742122 5.583473 5.917682 2.789762 6.227090 6.528362 2.415761 2.416109 6.670711 0.000000 7.424708 4.448246 3.658583 4.532759 2.723536 3.567690 2.438238 4.665144 6.092671 5.158798 4.984673 2.416156 5.876456 5.724136 1.394856 2.789926 6.132598 1.394675 0.000000 7.851185 5.032268 3.658865 5.685972 3.566942 2.721351 2.437087 5.251086 6.241313 5.168598 6.048719 2.416053 5.903565 6.687587 2.789680 1.394929 6.622440 1.394960 2.415995 0.000000 6.966097 2.407023 3.604280 3.002717 9.553624 9.781295 9.008930 3.136029 1.093423 3.729250 3.917190 4.890485 4.844036 4.990208 5.474900 5.903150 5.381863 7.608386 6.852768 7.199510 0.000000 8.120034 2.405819 2.872056 2.926821 9.032992 9.093895 8.395151 3.836900 1.093680 4.379504 4.871596 4.209920 5.710367 6.095967 4.985319 5.108384 6.449895 6.980165 6.352418 6.449461 1.775472 0.000000 6.854593 2.420121 2.824316 3.636455 8.979488 8.828189 8.238297 3.073721 1.093372 3.092592 4.307828 4.108523 4.331981 5.268734 5.079457 4.782820 5.278819 6.834400 6.380893 6.147387 1.776492 1.773218 0.000000 4.851225 2.892430 2.881874 4.367455 7.601651 7.322793 6.828263 2.160371 3.177383 1.086140 3.404185 3.455021 2.147973 3.875908 4.354716 3.797850 3.396516 5.564338 5.336354 4.892488 3.728816 4.058906 2.595410 0.000000 4.851328 2.891963 4.167977 2.762710 7.357954 8.299025 7.262435 2.160613 4.178808 3.404037 1.086039 4.503858 3.875719 2.147888 4.069762 5.725198 3.396299 6.150097 5.033264 6.445730 4.057275 4.958677 4.771659 4.308083 0.000000 2.866618 4.890003 5.116714 6.171657 8.297154 8.063068 7.648443 3.397604 5.329195 2.146192 3.876639 5.324085 1.086998 3.406470 5.868072 5.501400 2.163530 6.660483 6.514880 6.186600 5.545223 6.335555 4.790262 2.458474 4.962662 0.000000 2.866802 4.889922 5.938038 5.160798 8.073679 8.959685 8.038499 3.397963 5.981721 3.876737 2.146283 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5.671303 5.520334 2.437746 6.509386 6.377840 1.406180 2.835643 6.811594 1.413044 0.000000 8.548591 5.254761 3.684059 5.817658 3.652525 2.773457 2.491740 5.641398 6.371209 5.621080 6.482983 2.442238 6.454912 7.220628 2.847779 1.403726 7.191896 1.414653 2.469207 0.000000 7.326152 2.444216 3.696913 3.202301 9.801549 10.034416 9.246991 3.334833 1.101245 3.963494 4.130347 5.025544 5.120260 5.251407 5.622708 6.057390 5.643485 7.781615 7.027622 7.380109 0.000000 8.409932 2.433831 2.892032 3.166878 8.965276 9.051728 8.333877 3.987730 1.100682 4.560820 5.023393 4.176089 5.920959 6.285920 4.905392 5.086909 6.637905 6.880423 6.255325 6.397449 1.801368 0.000000 7.148045 2.460073 2.805962 3.842252 9.197434 9.043887 8.441853 3.205256 1.100342 3.272745 4.451861 4.197573 4.546715 5.460639 5.189664 4.894781 5.472768 6.971134 6.520058 6.288955 1.806697 1.800427 0.000000 4.955839 3.019611 2.892111 4.535300 8.124771 7.822621 7.323417 2.188430 3.378825 1.095585 3.454464 3.693905 2.169995 3.934827 4.681283 4.077504 3.420793 5.974872 5.741800 5.267077 3.949934 4.243211 2.784775 0.000000 4.969605 2.899773 4.313794 2.641755 7.907084 8.806244 7.768190 2.175689 4.303925 3.446684 1.095633 4.728749 3.934882 2.183095 4.420297 5.977464 3.428042 6.565256 5.475281 6.798394 4.216062 5.061208 4.867780 4.353557 0.000000 2.913838 5.048785 5.196671 6.304309 9.161341 8.889854 8.460681 3.442912 5.590088 2.184054 3.932764 5.661219 1.093477 3.454128 6.355179 5.906821 2.178954 7.336293 7.160158 6.773234 5.847710 6.581953 5.045668 2.509452 5.028259 0.000000 2.916430 4.990401 6.111681 5.128661 8.966751 9.763621 8.846608 3.442458 6.207552 3.932761 2.183664 6.390223 3.454556 1.093347 6.170680 7.350924 2.178178 7.824780 6.950446 8.022513 6.046703 7.151801 6.446265 5.028022 2.528274 4.349934 0.000000 7.492656 2.876129 2.752668 2.387003 4.850888 5.785805 4.668692 3.677128 4.552211 4.651127 3.980704 2.186196 5.670587 5.133130 1.094406 3.459800 5.852573 3.433475 2.178421 3.941799 5.196391 4.656405 5.123968 4.900738 3.702463 6.540296 5.705601 0.000000 8.032883 4.322320 2.571463 5.379158 5.785093 4.854600 4.669734 4.789333 4.911081 4.496590 5.981290 2.170192 5.512702 6.782737 3.450825 1.093569 6.561642 3.431196 3.928814 2.181612 5.973315 4.971849 4.559918 3.800309 6.475256 5.720047 7.762239 4.347424 0.000000 8.640023 5.299103 4.659404 4.892291 2.433012 3.975089 2.690362 5.738228 6.949127 6.418394 5.896368 3.440320 7.171897 6.707011 2.183154 3.928321 7.286869 2.168633 1.093109 3.448643 7.680991 6.989372 7.367179 6.618087 5.695227 7.883166 7.127856 2.531434 5.021659 0.000000 9.143791 6.217537 4.570267 6.874276 3.974496 2.428099 2.689951 6.529000 7.202424 6.335946 7.415536 3.445136 7.079591 8.063593 3.940306 2.185179 7.896784 2.171381 3.449198 1.092940 8.239414 7.211606 7.004143 5.880352 7.803070 7.252502 8.882231 5.034346 2.544674 4.333524 0.000000 0.3618748 0.1415162 0.1160928 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= 220 220 220 220 221 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 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= 11325 NPrTT= 57067 LenC2= 9467 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1656.92930650623 -1656.19633084921 0.732975657019 -1655.15314370762 1.043187141592 -1657.30999453624 -2.156850828621 -1657.49872803100 -0.188733494757 -1657.45722965888 0.041498372122 -1657.48782160229 -0.030591943414 -1657.56755659480 -0.079734992504 -1657.57118179347 -0.003625198671 -1657.57243104774 -0.001249254277 -1657.57247412602 -0.000043078275 -1657.57248000304 -0.000005877021 -1657.57250861794 -0.000028614900 -1657.57250616676 0.000002451178 -1657.57250966198 -0.000003495222 -1657.57250927274 0.000000389247 -1657.57250983410 -0.000000561364 -1657.57250991420 -0.000000080096 -1657.57250991781 -0.000000003613 -1657.57250991795 -0.000000000137 -1657.57250991798 -0.000000000034 -1657.57250991800 -0.000000000015 -1657.57250992 22 1.653190222036e+03 -7.408889867297e+03 2.345626721956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47208496e+00 -3.90034671e-01 -1.38002713e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015805483 0.038933657 -0.003589416 0.057794211 -0.015928100 -0.025596538 -0.037554371 -0.009734557 -0.057520762 -0.011635736 -0.023549454 0.097472166 -0.006704871 0.013952411 0.050197551 -0.026940471 0.010345239 -0.044375339 0.001501680 -0.001122618 -0.000093384 0.001658265 0.022116839 0.000136845 0.008517533 -0.008310525 -0.020095286 0.000892552 0.000610216 -0.007270503 0.000877360 -0.001268938 0.008460165 -0.009600019 0.006498497 0.005322447 -0.001072881 0.001305065 -0.015215320 0.003154820 0.003335759 0.012609084 -0.006667806 0.007820517 0.015050181 -0.001976155 -0.001978463 -0.011892348 -0.009883828 -0.024645294 0.002930991 0.016867977 -0.012217861 -0.002753960 0.006347326 -0.001170282 0.014029548 -0.000167569 -0.003946912 -0.017024266 0.003940106 0.001000704 0.003645726 -0.003544201 -0.003720436 0.001767339 0.001913162 0.000490238 -0.006467961 -0.002521628 -0.002043375 -0.006242446 -0.001404252 -0.004173779 0.005276185 0.001080264 0.003905239 -0.003833099 0.002005226 0.003935221 0.003062345 0.005628275 -0.005476010 0.003631944 0.002466836 -0.002724238 -0.003718245 -0.005254321 0.003797543 0.001802513 -0.005522967 0.003963699 0.000293841 0.097472166 0.018250187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1657.61711140815 -1657.61720837157 -0.000096963420 -1657.61718699776 0.000021373810 -1657.61721029214 -0.000023294374 -1657.61733685969 -0.000126567557 -1657.61733701760 -0.000000157909 -1657.61733716102 -0.000000143414 -1657.61733750870 -0.000000347688 -1657.61733766185 -0.000000153147 -1657.61733767957 -0.000000017723 -1657.61733768008 -0.000000000511 -1657.61733768029 -0.000000000202 -1657.61733768028 0.000000000009 -1657.61733768 13 1.651289790158e+03 -7.278476996787e+03 2.281904167636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728033 -76.493218 -18.822618 -18.793131 -18.793059 -18.757289 -14.204737 -10.002905 -10.001177 -9.972204 -9.961536 -9.959052 -9.954266 -9.954230 -9.952377 -9.941648 -9.940850 -9.940548 -9.936194 -9.932355 -9.207026 -7.032875 -7.019127 -7.018530 -6.466141 -4.684251 -4.681488 -4.680134 -1.101719 -0.986515 -0.946092 -0.898263 -0.841851 -0.816227 -0.794417 -0.742356 -0.725024 -0.719516 -0.711477 -0.696135 -0.641894 -0.599013 -0.597864 -0.586342 -0.560783 -0.536441 -0.511169 -0.488498 -0.467938 -0.462234 -0.461719 -0.457031 -0.441808 -0.430074 -0.427010 -0.422641 -0.420899 -0.412317 -0.409195 -0.405854 -0.393037 -0.382043 -0.378854 -0.374399 -0.355322 -0.351143 -0.341238 -0.326791 -0.319000 -0.315467 -0.292422 -0.272924 -0.264540 -0.260059 -0.256283 -0.253615 -0.250769 -0.245866 -0.234821 -0.231700 -0.131725 -0.099174 -0.083209 -0.066471 -0.046729 -0.038302 -0.035494 -0.005853 0.023812 0.043728 0.059545 0.063149 0.071543 0.080252 0.088990 0.100102 0.115280 0.117572 0.121723 0.130604 0.134649 0.138202 0.144031 0.158625 0.162259 0.167421 0.175113 0.179995 0.189426 0.199269 0.204418 0.213748 0.223285 0.229577 0.239875 0.248905 0.256248 0.259632 0.273095 0.279764 0.292624 0.298499 0.306517 0.309500 0.317377 0.320664 0.325013 0.328558 0.337291 0.338785 0.353899 0.362114 0.365526 0.369741 0.373197 0.375294 0.379457 0.385651 0.388943 0.399314 0.404106 0.411772 0.420765 0.432272 0.447235 0.452609 0.462493 0.480223 0.492400 0.499571 0.508438 0.534197 0.535239 0.541045 0.565626 0.578131 0.584912 0.590385 0.595737 0.604863 0.613171 0.622152 0.634776 0.663711 0.667736 0.676995 0.685442 0.692793 0.698227 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01024 1.09091 0.92799 1.79815 1.78585 1.80338 0.22799 0.22863 0.22709 0.86126 0.70825 0.93334 0.88623 0.63509 0.95939 0.74226 1.22727 0.95488 1.02558 1.01990 0.40335 1.82707 1.83280 1.83061 0.16656 0.16417 0.16446 0.52136 0.60974 0.57877 0.35663 0.32759 0.13314 1.13237 0.85937 0.93457 0.95297 1.01418 1.21676 1.18629 0.30279 0.45835 0.46925 1.13271 0.85907 0.96246 1.02282 1.14807 1.21860 0.94653 0.47880 0.49755 0.35062 1.13276 0.85883 0.99069 0.93025 1.27139 1.09583 0.91912 0.42274 0.38077 0.21229 1.13276 0.85883 0.99038 0.93045 1.14439 1.09484 1.04733 0.35520 0.38084 0.28291 1.15966 0.83047 0.89456 0.64689 0.99364 0.97176 0.94283 0.20346 0.28314 0.05239 1.17435 0.81404 0.73369 0.60946 0.82585 0.86534 0.92424 0.21286 0.04462 -0.03767 1.17416 0.81436 0.71802 0.80143 0.93349 0.90143 0.92298 0.20840 0.19091 0.19105 1.17440 0.81404 0.75603 0.53785 0.78888 0.88274 0.93289 0.17653 0.05244 0.12139 1.17442 0.81403 0.75746 0.55391 0.77108 0.87842 0.95084 0.15438 0.03650 0.18142 1.17451 0.81402 0.78048 0.30886 0.77246 0.77846 0.95973 0.00069 0.13110 -0.09987 1.17439 0.81408 0.75512 0.51828 0.79649 0.88464 0.93333 0.16351 0.05313 0.10087 1.17439 0.81409 0.75545 0.51907 0.80250 0.88844 0.92366 0.19332 0.06157 0.05140 1.17433 0.81410 0.74968 0.55545 0.89837 0.81410 0.92127 0.09170 0.19822 0.09070 1.17435 0.81411 0.75076 0.55450 0.88300 0.81150 0.93206 0.08791 0.20234 0.14307 1.17453 0.81398 0.75553 0.64233 0.80052 0.76963 0.95492 0.18448 0.01579 -0.00969 1.17437 0.81405 0.76644 0.35919 0.79622 0.83797 0.94805 -0.00731 0.15981 -0.23026 1.17439 0.81403 0.75623 0.56689 0.87696 0.77879 0.95366 0.10672 0.18672 0.12418 1.17439 0.81408 0.75711 0.55110 0.89675 0.78302 0.93153 0.13940 0.18792 0.09882 0.49959 0.23079 0.49894 0.20852 0.50113 0.23793 0.51283 0.22735 0.50755 0.19890 0.50994 0.22313 0.50960 0.22193 0.50453 0.18889 0.51040 0.23030 0.50605 0.20635 0.50648 0.20529 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 Cl P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.026339 1.113864 -0.526894 -0.617236 -0.214674 -0.217922 0.021196 -0.166768 -0.856215 -0.237189 -0.272457 0.379558 -0.193845 -0.183869 -0.307934 -0.353601 -0.102031 0.381473 -0.338575 -0.334128 0.269619 0.292548 0.260940 0.259820 0.293544 0.266930 0.268472 0.306580 0.259302 0.287598 0.288231 0.00000 2.90358178e+00 -9.19813159e-01 -1.33750904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3802 -2.3379 -3.3996 8.4552 -157.5672 -133.4979 -124.9470 3.9796 0.8413 7.9704 -18.8965 5.1728 13.7237 3.9796 0.8413 7.9704 68.6419 -52.9690 -21.6434 -25.3996 -98.1374 -11.8086 -31.1264 12.1565 -20.4942 20.9027 -9256.3433 -2808.3654 -862.7166 -177.2199 158.6447 -529.7027 102.7712 54.0858 78.7540 -1859.1558 -1447.3725 -667.2600 30.1361 -10.5337 -58.3563 0 -1657.6173377 8.113E-9 7.302E-5 -14.0490689,3.845825,10.203244,2.9587062,0.6254683,5.9257871 C01 [X(C13H11Cl1N1O4P1)] 2.9035818 -0.9198132 -1.337509 @ 0.000056945 0.000103953 0.000001851 -0.000153539 0.000066519 -0.000083553 0.000329306 -0.000192257 -0.000037148 -0.000023799 0.000022380 -0.000018067 0.000040774 -0.000026823 -0.000098446 0.000073627 -0.000015806 0.000079965 -0.000149647 0.000063452 0.000041389 -0.000000089 -0.000036580 -0.000045720 0.000034929 -0.000017161 0.000079453 -0.000038131 -0.000007733 0.000037720 0.000054561 -0.000014967 0.000038738 -0.000301236 0.000162141 0.000150336 0.000041105 0.000077546 -0.000002439 0.000015171 0.000029523 0.000017828 0.000108511 -0.000084836 -0.000034869 0.000062210 0.000001063 -0.000005602 -0.000092451 -0.000174307 -0.000002768 0.000044934 -0.000008388 0.000014780 -0.000058152 0.000025426 -0.000052145 -0.000027417 0.000016225 0.000007108 0.000000255 0.000011257 -0.000038928 -0.000012757 0.000001610 -0.000024637 -0.000017849 -0.000000696 -0.000031753 0.000001523 -0.000001665 0.000003254 -0.000014319 -0.000012256 -0.000005379 -0.000002986 -0.000000098 0.000008737 0.000003155 -0.000007116 0.000000824 0.000002144 0.000021356 0.000000801 -0.000002533 0.000011286 -0.000003577 0.000013284 -0.000011110 0.000011300 0.000012473 -0.000001941 -0.000009055 300.5701609999998 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000149923 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClNO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.5701609999998 0 1 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8692.inp" -scrdir="/scratch/" chk=000149923-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 000149923 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 35 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 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 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 3 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000327 0.000081 0.084973 0.023947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.805379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.6656732887 238 548 238 80 80 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 0 300.5701609999998 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464764 0.000000 7.107738 1.795524 0.000000 7.197986 1.601433 2.896007 0.000000 10.000657 7.411477 6.399392 7.237881 0.000000 10.243537 7.776228 6.362260 8.038799 2.282594 0.000000 9.631926 6.910644 5.668835 6.996736 1.293388 1.294049 0.000000 4.609542 1.856089 2.847687 2.878088 7.695973 8.023208 7.206551 0.000000 7.358056 1.855511 2.702225 2.941753 8.959146 9.060225 8.328785 3.063010 0.000000 4.097975 2.865033 3.223071 4.179036 8.070080 8.039302 7.413546 1.415034 3.592644 0.000000 4.098767 2.807006 4.029327 3.141180 7.943784 8.591625 7.662299 1.414751 4.127244 2.459205 0.000000 7.389997 2.834677 1.401959 3.466102 5.011187 5.010005 4.269667 3.564863 4.071859 3.916517 4.505297 0.000000 2.785916 4.174157 4.564258 5.317584 8.663943 8.630133 8.056504 2.445666 4.907423 1.411323 2.839400 5.062087 0.000000 2.786659 4.134758 5.167592 4.544732 8.545926 9.148641 8.286768 2.445797 5.313145 2.839497 1.411737 5.532039 2.468298 0.000000 7.581493 3.250265 2.486061 3.230400 4.184103 4.811410 3.781415 3.929894 4.819703 4.607140 4.461882 1.420914 5.617818 5.499010 0.000000 7.906511 4.072258 2.386686 4.870751 4.804257 4.176559 3.774149 4.576604 5.027718 4.537604 5.603766 1.418857 5.546159 6.450855 2.471039 0.000000 1.816343 4.648552 5.360057 5.438784 8.877964 9.155852 8.459570 2.793204 5.607395 2.427944 2.427370 5.745629 1.410566 1.409265 5.984984 6.406521 0.000000 8.688889 5.468380 4.193050 5.661995 2.377428 2.376992 1.476103 5.853426 6.855204 6.095626 6.428355 2.793568 6.872308 7.170163 2.435050 2.427478 7.358107 0.000000 8.240769 4.644791 3.746407 4.533251 2.778332 3.652727 2.492995 5.125583 6.208123 5.671304 5.520333 2.437746 6.509385 6.377840 1.406181 2.835644 6.811594 1.413043 0.000000 8.548592 5.254762 3.684059 5.817658 3.652525 2.773457 2.491740 5.641398 6.371208 5.621080 6.482983 2.442238 6.454912 7.220629 2.847779 1.403726 7.191896 1.414654 2.469207 0.000000 7.326152 2.444216 3.696912 3.202301 9.801549 10.034415 9.246990 3.334833 1.101245 3.963493 4.130346 5.025543 5.120260 5.251406 5.622707 6.057390 5.643485 7.781614 7.027622 7.380109 0.000000 8.409932 2.433831 2.892032 3.166879 8.965276 9.051728 8.333877 3.987731 1.100682 4.560820 5.023394 4.176089 5.920959 6.285920 4.905392 5.086909 6.637905 6.880423 6.255325 6.397449 1.801368 0.000000 7.148045 2.460073 2.805961 3.842252 9.197434 9.043887 8.441852 3.205256 1.100341 3.272745 4.451861 4.197573 4.546715 5.460639 5.189664 4.894781 5.472769 6.971133 6.520058 6.288955 1.806696 1.800427 0.000000 4.955839 3.019612 2.892111 4.535301 8.124772 7.822621 7.323417 2.188430 3.378825 1.095585 3.454463 3.693906 2.169994 3.934827 4.681283 4.077504 3.420793 5.974873 5.741800 5.267078 3.949933 4.243212 2.784776 0.000000 4.969605 2.899773 4.313794 2.641755 7.907084 8.806243 7.768189 2.175688 4.303925 3.446684 1.095633 4.728749 3.934882 2.183095 4.420296 5.977464 3.428042 6.565255 5.475281 6.798394 4.216062 5.061208 4.867780 4.353557 0.000000 2.913838 5.048786 5.196672 6.304309 9.161342 8.889855 8.460682 3.442912 5.590088 2.184055 3.932764 5.661220 1.093478 3.454128 6.355180 5.906821 2.178954 7.336293 7.160158 6.773235 5.847710 6.581954 5.045668 2.509452 5.028260 0.000000 2.916430 4.990402 6.111681 5.128661 8.966751 9.763621 8.846607 3.442458 6.207552 3.932761 2.183665 6.390223 3.454556 1.093347 6.170679 7.350924 2.178178 7.824780 6.950446 8.022513 6.046703 7.151802 6.446265 5.028022 2.528274 4.349934 0.000000 7.492657 2.876129 2.752668 2.387003 4.850889 5.785805 4.668692 3.677128 4.552210 4.651128 3.980704 2.186196 5.670587 5.133131 1.094405 3.459800 5.852573 3.433475 2.178421 3.941799 5.196391 4.656405 5.123968 4.900739 3.702463 6.540297 5.705601 0.000000 8.032883 4.322319 2.571463 5.379158 5.785093 4.854600 4.669734 4.789333 4.911081 4.496590 5.981289 2.170192 5.512701 6.782737 3.450825 1.093568 6.561642 3.431196 3.928814 2.181612 5.973315 4.971849 4.559917 3.800309 6.475255 5.720047 7.762239 4.347424 0.000000 8.640024 5.299103 4.659404 4.892291 2.433013 3.975089 2.690362 5.738227 6.949126 6.418394 5.896367 3.440319 7.171897 6.707012 2.183154 3.928322 7.286869 2.168633 1.093109 3.448643 7.680990 6.989372 7.367178 6.618087 5.695226 7.883166 7.127856 2.531434 5.021659 0.000000 9.143791 6.217536 4.570267 6.874277 3.974496 2.428099 2.689951 6.529000 7.202424 6.335946 7.415535 3.445136 7.079590 8.063594 3.940307 2.185180 7.896784 2.171381 3.449198 1.092940 8.239413 7.211606 7.004143 5.880353 7.803070 7.252503 8.882231 5.034346 2.544674 4.333524 0.000000 C13H11ClNO4P 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 0 300.5701609999998 AuxInfo=1/0/N:9,13,14,19,20,15,16,10,11,17,18,12,8,1,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,20.4/rA:31ClP4OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s5s6;s2;s2;s8;s8;s3;s10;s11;s12;s12;s1s13s14;s7;s15s18;s16s18;s9;s9;s9;s10;s11;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3618748 0.1415162 0.1160928 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= 11325 NPrTT= 57067 LenC2= 9467 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1656.97165728713 -1656.06608457597 0.905572711157 -1650.42459792200 5.641486653970 -1650.42476788491 -0.000169962910 -1643.02893911196 7.395828772952 -1631.86866392655 11.160275185409 -1653.50319952968 -21.634535603123 -1649.44664056985 4.056558959830 -1657.09270997202 -7.646069402175 -1650.83050452202 6.262205449998 -1656.56354039797 -5.733035875949 -1654.63295675311 1.930583644866 -1657.55061398805 -2.917657234946 -1657.35303687949 0.197577108564 -1657.57385479432 -0.220817914836 -1657.61649909743 -0.042644303110 -1657.61693278646 -0.000433689022 -1657.61725697575 -0.000324189295 -1657.61729961979 -0.000042644035 -1657.61730586634 -0.000006246557 -1657.61732152386 -0.000015657514 -1657.61732307905 -0.000001555190 -1657.61732380851 -0.000000729465 -1657.61732472949 -0.000000920972 -1657.61732509458 -0.000000365094 -1657.61732526103 -0.000000166448 -1657.61732529679 -0.000000035767 -1657.61732530108 -0.000000004283 -1657.61732530153 -0.000000000457 -1657.61732530158 -0.000000000045 -1657.61732530155 0.000000000030 -1657.61732530 31 1.651289686753e+03 -7.278476707816e+03 2.281904022473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294702. 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= 28441 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= 1.32D-14 1.04D-09 XBig12= 5.33D+02 1.59D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 6.11D+02 6.25D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 1.54D+00 1.56D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 1.53D-03 4.72D-03. 84 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 3.97D-07 7.17D-05. 18 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 4.81D-11 8.49D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 1.01D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 477 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.519 -12.215 192.779 -0.629 -0.837 181.175 379.065 -42.820 359.338 -4.395 6.485 485.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2591.500S 2017-07-24T15:11:13.000+02:00 -100.72804 -76.49322 -18.82262 -18.79313 -18.79306 -18.75726 -14.20474 -10.00289 -10.00119 -9.97220 -9.96155 -9.95906 -9.95427 -9.95424 -9.95238 -9.94165 -9.94085 -9.94055 -9.93619 -9.93235 -9.20703 -7.03288 -7.01914 -7.01854 -6.46614 -4.68425 -4.68149 -4.68013 -1.10172 -0.98651 -0.94609 -0.89825 -0.84186 -0.81623 -0.79442 -0.74235 -0.72503 -0.71952 -0.71148 -0.69613 -0.64189 -0.59901 -0.59787 -0.58634 -0.56078 -0.53644 -0.51118 -0.48850 -0.46794 -0.46223 -0.46172 -0.45703 -0.44181 -0.43007 -0.42701 -0.42264 -0.42090 -0.41231 -0.40919 -0.40585 -0.39304 -0.38205 -0.37885 -0.37439 -0.35533 -0.35114 -0.34123 -0.32679 -0.31900 -0.31546 -0.29243 -0.27293 -0.26454 -0.26005 -0.25628 -0.25361 -0.25077 -0.24584 -0.23482 -0.23170 -0.13172 -0.09918 -0.08321 -0.06647 -0.04673 -0.03831 -0.03549 -0.00585 0.02382 0.04372 0.05955 0.06315 0.07156 0.08026 0.08900 0.10011 0.11529 0.11757 0.12173 0.13062 0.13465 0.13823 0.14402 0.15862 0.16225 0.16742 0.17514 0.18000 0.18941 0.19931 0.20445 0.21375 0.22330 0.22958 0.23987 0.24888 0.25624 0.25966 0.27310 0.27980 0.29265 0.29861 0.30654 0.30952 0.31739 0.32066 0.32506 0.32856 0.33732 0.33888 0.35390 0.36206 0.36549 0.36974 0.37321 0.37527 0.37946 0.38564 0.38894 0.39931 0.40410 0.41175 0.42078 0.43236 0.44726 0.45263 0.46253 0.48024 0.49238 0.49957 0.50837 0.53416 0.53524 0.54104 0.56565 0.57814 0.58494 0.59041 0.59577 0.60489 0.61317 0.62216 0.63476 0.66372 0.66769 0.67699 0.68545 0.69281 0.69820 0.71101 0.72373 0.74020 0.75032 0.75998 0.79047 0.79872 0.81905 0.82121 0.85009 0.85988 0.87644 0.89156 0.89796 0.91382 0.93338 0.93996 0.95160 0.97554 1.00366 1.01753 1.03196 1.05251 1.05882 1.06582 1.07094 1.08949 1.11667 1.15300 1.18588 1.19252 1.26456 1.29396 1.34739 1.37391 1.41927 1.45385 1.53331 1.55164 1.73086 1.74814 4.68426 4.72523 4.80409 5.85042 5.88246 5.88536 6.34581 8.78106 22.22943 22.25516 22.47997 22.50205 22.52357 22.53817 22.54673 22.59212 22.59492 22.65218 22.67953 22.73253 22.74499 31.35017 41.45158 41.48495 41.53435 41.56085 166.73275 217.68178 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 Cl P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.026345 1.113950 -0.527022 -0.617313 -0.214655 -0.217908 0.021171 -0.167025 -0.856189 -0.237254 -0.272060 0.379896 -0.193794 -0.183918 -0.308187 -0.353447 -0.101984 0.381429 -0.338409 -0.334269 0.269608 0.292528 0.260942 0.259825 0.293343 0.266926 0.268504 0.306588 0.259241 0.287567 0.288262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl P O O O O N C C C C C C C C C C C C C -0.026345 1.113950 -0.527022 -0.617313 -0.214655 -0.217908 0.021171 -0.167025 -0.033111 0.022571 0.021283 0.379896 0.073132 0.084586 -0.001599 -0.094206 -0.101984 0.381429 -0.050842 -0.046007 0.00000 -2.74902162e+00 1.30242447e+00 -1.34604551e+00 2.34518951e+02 -1.22148528e+01 1.92779377e+02 -6.28521655e-01 -8.36662655e-01 1.81174882e+02 -5.9368 -0.0015 0.0017 0.0018 5.1833 5.6641 11.8587 21.8882 35.5718 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 11.7029 21.8274 35.5685 60.8178 71.8332 87.5592 90.3026 116.5781 130.1691 159.3685 185.5708 198.3529 214.7405 247.8137 260.1132 289.0281 309.2506 343.5999 357.6186 379.9737 404.0636 416.3842 435.4581 490.0283 498.4165 504.8166 510.6960 556.0985 618.6971 624.4804 657.9659 666.4388 693.2988 716.1538 734.1632 738.1108 775.2214 829.9080 833.6829 837.1624 847.1524 869.0008 923.0927 949.1266 960.8761 983.4960 984.6292 994.7984 998.0021 998.5951 1028.7397 1069.3917 1093.0043 1095.4185 1108.1619 1111.3839 1169.1635 1186.5192 1214.9873 1224.6382 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