Gaussian 09 GINC-KIMIK2069 CBGUSER 000214255 EM64L-G09RevD.01 25-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 218.1439999999999 0 1 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14134.inp" -scrdir="/scratch/" chk=000214255.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 000214255 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 8 9 11 17 34 5 6 7 10 11 18 8 19 20 9 21 22 23 24 25 26 27 28 29 12 13 14 15 30 16 31 17 32 17 33 1.4442 1.4408 1.2123 1.3699 0.9899 1.4952 1.4999 1.5006 1.5293 1.55 1.1235 1.5357 1.1133 1.1114 1.5387 1.1116 1.1096 1.104 1.1039 1.1042 1.1041 1.1009 1.0946 1.0961 1.4865 1.4022 1.4099 1.3956 1.0952 1.3892 1.0943 1.4035 1.0844 1.4074 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 5 5 6 4 4 4 10 10 11 4 4 4 8 8 19 4 4 4 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 5 27 27 28 2 2 5 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 1 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 6 7 7 10 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 5 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 112.4237 112.4458 113.129 111.6433 109.664 116.5977 106.1132 107.2199 109.5873 108.5155 108.5476 108.0273 108.9047 112.9019 110.3801 109.8174 106.8104 108.0102 112.841 108.9705 109.7443 109.953 107.3078 110.4374 102.3537 108.9834 112.2324 111.9899 110.3962 110.74 108.9668 102.4476 111.7304 112.1291 110.4177 111.4623 111.9235 111.3211 107.7632 106.4812 107.6285 121.1405 121.9407 116.8916 121.5956 118.3405 120.0262 120.4807 119.9526 119.5579 120.633 119.1684 120.1984 118.2536 120.5629 121.1822 118.1316 122.0725 119.7931 122.4203 115.1275 122.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 8 8 8 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 18 18 18 4 4 10 10 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 5 5 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 6 23 24 7 25 26 15 16 10 11 18 10 11 18 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 2 12 2 12 2 12 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 3 16 3 16 3 15 3 15 -58.3418 -178.0093 65.078 58.0588 -65.2235 177.7996 0.6624 -179.2529 51.5898 -70.7473 173.3928 -72.6846 164.9783 49.1184 174.0549 54.1501 -64.3091 -60.5976 179.4976 61.0384 -173.6642 64.8429 -54.2447 60.1389 -61.354 179.5584 -73.0074 47.7633 168.2624 47.498 168.2686 -71.2322 165.8722 -73.3571 47.142 93.6627 -88.2011 -33.0249 145.1113 -151.3793 26.757 58.5897 172.1036 -63.0692 177.5614 -68.9247 55.9025 -64.9343 48.5796 173.4068 -57.9293 63.7425 -171.6823 65.4626 -172.8657 -48.2904 -176.7251 -55.0534 69.5219 -144.2631 33.5042 37.6167 -144.616 179.0038 0.0821 1.2736 -177.6481 -179.6578 0.1519 -1.8543 177.9554 -0.0757 -179.6592 178.8502 -0.7333 1.1941 -179.4137 -178.6137 0.7785 179.5064 -0.5845 -0.9128 178.9963 179.9408 0.0255 0.5343 -179.381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8431 LenP2D= 27731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00304 0.00469 0.00580 0.00780 0.00981 0.01165 0.01659 0.01774 0.01999 0.02032 0.02060 0.02088 0.02089 0.02100 0.02133 0.02137 0.02169 0.03123 0.03207 0.04181 0.04391 0.04879 0.04984 0.05115 0.05471 0.05500 0.05646 0.05813 0.06232 0.06305 0.07001 0.08459 0.08646 0.08790 0.09042 0.10822 0.11608 0.11805 0.13216 0.14619 0.15391 0.15685 0.15985 0.16000 0.16007 0.16013 0.16069 0.16252 0.16370 0.18086 0.18695 0.19104 0.21979 0.22333 0.22924 0.23703 0.24302 0.25039 0.25418 0.26882 0.27523 0.28878 0.29315 0.30323 0.31247 0.31323 0.32312 0.32370 0.32409 0.32512 0.32660 0.33204 0.33232 0.33246 0.33284 0.33624 0.33865 0.34108 0.34287 0.34342 0.34408 0.35076 0.35470 0.38091 0.38452 0.39964 0.41307 0.42879 0.44497 0.45315 0.45469 0.48246 0.49591 0.51012 0.85316 RFO step: Lambda=-1.16273480D-07. 1 2 3 0.00219683 0.00000248 0.00000000 0.00000208 0.00000048 0.00000048 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 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.78679 2.77991 2.39744 2.64481 1.87045 2.82222 2.80803 2.80380 2.92304 2.94200 2.09852 2.90612 2.08868 2.10885 2.91017 2.11119 2.09338 2.08333 2.10000 2.10188 2.08415 2.08285 2.08802 2.08631 2.82369 2.68676 2.69473 2.65932 2.06514 2.64994 2.06902 2.68038 2.07464 2.67795 2.06683 1.91591 1.94218 2.01494 1.99912 1.93211 2.01739 1.90287 1.84181 1.93581 1.89325 1.86450 1.90441 1.91174 1.95255 1.91184 1.89986 1.88308 1.90588 1.96137 1.90586 1.89508 1.91188 1.88330 1.94040 1.83886 1.91364 1.94169 1.91093 1.91724 1.93991 1.91411 1.84144 1.91011 1.94150 1.91578 1.94127 1.93166 1.92590 1.90710 1.86661 1.88944 2.09095 2.10676 2.08527 2.14824 2.06578 2.06907 2.10818 2.08390 2.09017 2.11636 2.05860 2.10821 2.08685 2.09788 2.09841 2.08151 2.12607 2.07560 2.14243 2.03638 2.10437 -1.01255 -3.11795 1.10295 1.01092 -1.10355 3.11741 -0.00139 -3.13979 1.04534 -1.14885 3.13709 -1.22994 2.85907 0.86182 2.95518 0.86243 -1.22473 -1.02091 -3.11366 1.08237 -2.94757 1.23168 -0.85743 1.02045 -1.08348 3.11059 -1.18704 0.93644 3.02745 0.99019 3.11367 -1.07850 3.03272 -1.12698 0.96403 1.99639 -1.16713 -0.24424 2.87542 -2.30433 0.81534 1.01537 3.05901 -1.10172 3.10805 -1.13149 0.99096 -1.11992 0.92372 3.04617 -1.01546 1.10136 -3.06189 1.12858 -3.03780 -0.91785 -3.10188 -0.98507 1.13488 -3.06543 0.09131 0.09829 -3.02815 -3.12033 0.06787 0.00609 -3.08890 3.11997 -0.01599 -0.00717 3.14005 -0.00092 -3.13377 3.09391 -0.03895 0.00300 -3.13611 3.13880 -0.00031 3.14151 -0.00340 -0.00883 3.12945 3.14083 0.00237 -0.00317 3.14155 0.00001 0.00000 0.00011 0.00007 0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00006 0.00003 -0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00018 0.00021 0.00008 -0.00020 -0.00013 0.00001 0.00007 -0.00008 0.00006 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-0.00022 0.00022 0.00007 0.00004 -0.00020 -0.00035 -0.00038 0.00372 0.00356 0.00365 0.00381 0.00366 0.00374 0.00391 0.00376 0.00384 0.00100 0.00048 0.00090 0.00038 0.00084 0.00032 0.00044 0.00049 0.00043 0.00046 0.00051 0.00045 0.00031 0.00037 0.00031 0.00033 0.00019 0.00010 0.00032 0.00018 0.00009 0.00035 0.00021 0.00012 0.00002 0.00018 0.00054 0.00070 -0.00009 -0.00005 -0.00025 -0.00021 0.00010 -0.00016 0.00026 0.00000 0.00007 0.00017 0.00001 0.00011 -0.00009 -0.00008 0.00018 0.00019 -0.00012 0.00010 -0.00022 0.00000 0.00012 -0.00009 0.00011 -0.00010 2.78681 2.77998 2.39761 2.64505 1.87050 2.82208 2.80776 2.80398 2.92310 2.94202 2.09859 2.90614 2.08871 2.10891 2.91007 2.11109 2.09340 2.08332 2.10004 2.10190 2.08416 2.08284 2.08799 2.08621 2.82353 2.68687 2.69459 2.65926 2.06516 2.65003 2.06899 2.68035 2.07462 2.67785 2.06682 1.91578 1.94202 2.01526 1.99910 1.93209 2.01745 1.90291 1.84161 1.93580 1.89327 1.86458 1.90436 1.91181 1.95276 1.91180 1.89970 1.88306 1.90597 1.96125 1.90590 1.89520 1.91167 1.88337 1.94036 1.83899 1.91359 1.94156 1.91108 1.91718 1.94004 1.91399 1.84154 1.91000 1.94153 1.91575 1.94116 1.93162 1.92583 1.90706 1.86676 1.88956 2.09087 2.10666 2.08543 2.14791 2.06595 2.06923 2.10811 2.08350 2.09064 2.11623 2.05884 2.10810 2.08677 2.09787 2.09851 2.08150 2.12604 2.07564 2.14234 2.03633 2.10451 -1.01273 -3.11804 1.10290 1.01077 -1.10356 3.11744 -0.00119 -3.13980 1.04750 -1.14675 3.13918 -1.22805 2.86089 0.86363 2.95480 0.86210 -1.22521 -1.02104 -3.11373 1.08214 -2.94735 1.23176 -0.85739 1.02024 -1.08383 3.11021 -1.18333 0.94000 3.03110 0.99400 3.11733 -1.07476 3.03663 -1.12322 0.96787 1.99739 -1.16665 -0.24334 2.87580 -2.30349 0.81565 1.01580 3.05951 -1.10129 3.10851 -1.13097 0.99141 -1.11961 0.92409 3.04648 -1.01512 1.10155 -3.06179 1.12890 -3.03761 -0.91776 -3.10153 -0.98486 1.13499 -3.06541 0.09149 0.09883 -3.02745 -3.12041 0.06782 0.00584 -3.08911 3.12007 -0.01615 -0.00691 3.14005 -0.00084 -3.13360 3.09391 -0.03884 0.00291 -3.13620 3.13898 -0.00012 3.14139 -0.00330 -0.00905 3.12945 3.14095 0.00227 -0.00306 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.008988 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.698289e-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 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 8 9 11 17 34 5 6 7 10 11 18 8 19 20 9 21 22 23 24 25 26 27 28 29 12 13 14 15 30 16 31 17 32 17 33 1.4747 1.4711 1.2687 1.3996 0.9898 1.4935 1.4859 1.4837 1.5468 1.5568 1.1105 1.5379 1.1053 1.116 1.54 1.1172 1.1078 1.1024 1.1113 1.1123 1.1029 1.1022 1.1049 1.104 1.4942 1.4218 1.426 1.4073 1.0928 1.4023 1.0949 1.4184 1.0979 1.4171 1.0937 -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 = -0.0001|-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 = -0.0001|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 5 5 6 4 4 4 10 10 11 4 4 4 8 8 19 4 4 4 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 5 27 27 28 2 2 5 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 1 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 6 7 7 10 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 5 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 109.7737 111.2788 115.4477 114.541 110.7017 115.5879 109.0266 105.5277 110.914 108.4753 106.8278 109.1147 109.5345 111.8731 109.5406 108.8538 107.8926 109.1987 112.3781 109.1977 108.5799 109.5427 107.9053 111.1769 105.3588 109.6437 111.2504 109.4882 109.85 111.1486 109.6705 105.5067 109.4414 111.2397 109.7664 111.2268 110.676 110.3459 109.2688 106.949 108.2567 119.8027 120.7082 119.477 123.0848 118.3606 118.5491 120.7895 119.3989 119.7579 121.2587 117.9491 120.7913 119.5679 120.2 120.2303 119.2619 121.815 118.923 122.752 116.6762 120.5715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 8 8 8 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 18 18 18 4 4 10 10 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 5 5 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 17 17 17 17 17 17 17 6 23 24 7 25 26 15 16 10 11 18 10 11 18 8 19 20 8 19 20 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 2 12 2 12 2 12 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 3 16 3 16 3 15 3 -58.0147 -178.6453 63.1946 57.9214 -63.2286 178.6143 -0.0798 -179.8965 59.8933 -65.8242 179.7422 -70.4702 163.8124 49.3787 169.3194 49.4138 -70.1717 -58.494 -178.3996 62.015 -168.8834 70.5703 -49.1271 58.4674 -62.0789 178.2236 -68.0126 53.6539 173.4601 56.7337 178.4002 -61.7936 173.7622 -64.5713 55.2349 114.3848 -66.8716 -13.994 164.7496 -132.0283 46.7153 58.1763 175.2686 -63.124 178.0782 -64.8295 56.7779 -64.167 52.9253 174.5327 -58.1813 63.103 -175.4332 64.6627 -174.0529 -52.5892 -177.7245 -56.4402 65.0236 -175.6364 5.2317 5.6316 -173.5002 -178.7815 3.8888 0.3488 -176.9809 178.761 -0.9162 -0.4109 179.9118 -0.0525 -179.5517 177.2677 -2.2315 0.1719 -179.686 179.84 -0.0178 179.9952 -0.195 -0.5057 179.3041 179.9565 0.1355 -0.1814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 218.1439999999999 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581651 0.000000 9.122919 6.316744 0.000000 2.850357 3.169904 6.931066 0.000000 4.278727 2.411561 6.516603 1.495173 0.000000 2.448048 3.203778 7.901873 1.499855 2.499372 0.000000 2.452212 4.585702 7.792670 1.500635 2.478412 2.452801 0.000000 1.444160 4.537523 8.463399 2.456357 3.818843 1.535732 2.872993 0.000000 1.440761 5.581452 8.373026 2.459099 3.808519 2.869441 1.538657 2.397657 0.000000 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85942 0.94560 0.88265 1.13145 1.33553 0.96690 0.35811 0.47861 0.14279 1.13244 0.85921 0.97151 0.85055 1.23781 1.02701 1.14231 0.38827 0.31018 0.25323 1.13226 0.85947 0.94727 0.88849 1.11672 1.10448 1.25176 0.35084 0.30490 0.46172 1.15949 0.83079 0.83291 0.78766 1.00202 1.06812 0.91286 0.18712 0.27541 0.08190 1.17436 0.81399 0.73048 0.59673 0.86267 0.82625 0.90675 0.08870 0.03573 0.08893 1.17430 0.81417 0.73106 0.63130 0.86154 0.90529 0.87488 0.11070 0.09529 0.14924 1.17434 0.81418 0.73415 0.61065 0.91530 0.89886 0.81773 0.16828 0.11161 0.10465 1.17438 0.81413 0.74584 0.60910 0.93471 0.90266 0.76156 0.18799 0.12270 0.08204 1.17439 0.81414 0.74645 0.60009 0.85591 0.91108 0.83197 0.13545 0.12754 0.12290 1.17417 0.81429 0.72149 0.70168 0.91520 0.88103 0.93995 0.22080 0.16337 0.24223 1.17456 0.81362 0.79012 0.36891 0.88587 0.73355 0.87064 0.11187 0.13745 0.06428 1.17429 0.81386 0.75111 0.44795 0.90215 0.88670 0.84874 -0.08398 -0.12481 0.06112 1.17438 0.81394 0.75520 0.55722 0.93337 0.88503 0.80104 0.10912 0.10576 0.20588 1.17439 0.81396 0.75482 0.54307 0.91350 0.90111 0.80070 0.05013 0.21548 0.19031 1.17427 0.81410 0.74287 0.52635 0.90831 0.90388 0.84703 0.07364 0.21508 0.22387 1.17431 0.81408 0.74869 0.54361 0.94167 0.87022 0.83466 0.13289 0.10107 0.20631 1.17446 0.81398 0.78197 0.29416 0.79367 0.88938 0.85677 0.00449 -0.01192 0.09396 0.51063 0.25886 0.50888 0.24014 0.51267 0.27684 0.51247 0.28361 0.51313 0.28135 0.51542 0.26921 0.51545 0.28900 0.51569 0.29417 0.51571 0.27083 0.50858 0.23298 0.51459 0.26284 0.51233 0.25532 0.51152 0.20796 0.51310 0.22117 0.51829 0.24993 0.51293 0.22516 0.48272 0.15880 1.8572 -1.5729 3.0102 3.8710 -107.2752 -96.8689 -100.6930 -10.7714 3.3373 0.5822 -5.6628 4.7435 0.9193 -10.7714 3.3373 0.5822 77.0178 -34.3717 22.3682 53.5585 -7.9476 1.1146 -3.3713 -14.6991 12.7136 -23.3811 -5088.3755 -1164.4574 -773.6786 -332.4734 606.5759 -122.4853 122.1268 398.8934 113.5273 -882.1389 -865.7058 -331.5047 -11.3855 146.4260 31.4310 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 0 0 0 218.1439999999999 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.963587 0.000000 8.508818 6.422474 0.000000 2.892270 3.411802 6.798691 0.000000 4.346524 2.448796 6.681570 1.493452 0.000000 2.485615 3.556729 7.461338 1.485944 2.519036 0.000000 2.484007 4.777240 7.706041 1.483709 2.504490 2.442982 0.000000 1.474706 4.926362 7.700229 2.463660 3.834661 1.537853 2.872312 0.000000 1.471065 5.859091 7.936579 2.464899 3.827858 2.874032 1.539993 2.409693 0.000000 4.975882 2.778107 8.097101 2.572633 1.546806 3.115884 3.197651 4.577333 4.634766 0.000000 5.221308 1.268671 5.725303 2.483974 1.556840 3.052191 3.827937 4.321074 4.894994 2.556482 0.000000 5.662576 2.403829 4.233323 3.156813 2.635507 3.844757 4.413849 4.741661 5.210215 3.936550 1.494234 0.000000 5.344872 3.703529 3.741911 3.154197 3.043424 4.117051 4.072053 4.677900 4.641540 4.549067 2.563900 1.421773 0.000000 6.861410 2.826260 3.684854 4.496367 3.926960 4.944972 5.813782 5.784457 6.535445 5.036254 2.508084 1.425989 2.448009 0.000000 6.310673 4.863124 2.473581 4.466471 4.448761 5.340916 5.263899 5.661493 5.592316 5.945902 3.847567 2.459707 1.407253 2.823971 0.000000 7.644742 4.228380 2.397464 5.502115 5.096670 6.005377 6.709678 6.610496 7.250278 6.326525 3.810085 2.464774 2.833581 1.402289 2.462663 0.000000 7.399261 5.067802 1.399571 5.484709 5.301833 6.168848 6.473294 6.553039 6.838922 6.706320 4.328098 2.834981 2.441747 2.432551 1.418398 1.417110 0.000000 4.830521 3.194221 6.449157 2.086035 1.110489 3.423092 2.622906 4.542537 3.985607 2.171282 2.158224 2.785109 2.828638 4.118131 4.148641 5.119999 5.126309 0.000000 3.434237 2.886879 7.029647 2.127916 2.704079 1.105283 3.400910 2.173407 3.865080 3.332359 2.635283 3.396415 3.972003 4.260366 5.139489 5.366354 5.735246 3.709382 0.000000 2.766122 3.901588 8.506347 2.165399 2.900449 1.115956 2.745229 2.172447 3.306204 2.915890 3.636472 4.692682 5.079124 5.773298 6.365028 6.933435 7.184790 3.849573 1.795807 0.000000 2.765705 5.102069 8.737196 2.170635 2.894250 2.753268 1.117193 3.309972 2.171652 3.015231 4.349256 5.200093 5.045026 6.578171 6.300496 7.589548 7.466245 3.122101 3.767357 2.583586 0.000000 3.434300 5.092697 7.466686 2.123553 2.678128 3.400865 1.107769 3.863455 2.177165 3.464234 4.020669 4.431120 3.884522 5.855721 4.993344 6.651335 6.283592 2.314415 4.233205 3.760560 1.798959 0.000000 2.061886 5.445215 8.446348 3.431944 4.687988 2.193026 3.853459 1.102449 3.334117 5.233386 5.050983 5.539887 5.619305 6.442341 6.560786 7.282027 7.331641 5.503418 2.559906 2.478662 4.094961 4.895188 0.000000 2.124034 5.023677 6.814609 2.734186 4.069966 2.177199 3.285222 1.111274 2.684861 5.105308 4.300112 4.359600 4.122035 5.308149 4.903857 5.942308 5.761205 4.654812 2.485415 3.092697 3.997442 4.081240 1.811719 0.000000 2.121960 5.965644 7.087401 2.735814 4.063824 3.287460 2.179212 2.685050 1.112269 5.158994 4.892231 4.878712 4.079232 6.139338 4.820965 6.665435 6.092880 4.096908 4.085066 3.994955 3.092970 2.486203 3.670021 2.478718 0.000000 2.061042 6.840735 8.809756 3.432807 4.677064 3.856238 2.195113 3.336684 1.102884 5.317789 5.875268 6.214829 5.565727 7.567177 6.456812 8.253887 7.762393 4.708055 4.897164 4.092436 2.474829 2.564533 4.112154 3.671814 1.811961 0.000000 5.006357 2.608413 8.496977 2.923413 2.200454 2.914425 3.726484 4.420936 4.988187 1.102198 2.790943 4.267786 5.071065 5.210310 6.458960 6.567253 7.097843 3.097770 2.941436 2.496986 3.461076 4.243189 4.867942 5.049835 5.567638 5.726717 0.000000 4.770281 3.869361 8.841149 2.810516 2.195543 3.406169 2.890940 4.697892 4.345832 1.104933 3.521733 4.795447 5.172932 6.000489 6.561987 7.233874 7.470144 2.545937 3.919737 3.013625 2.385229 3.123200 5.362464 5.351072 5.036537 4.828569 1.799863 0.000000 6.053001 2.840922 8.215198 3.505783 2.190660 4.145184 4.127110 5.626416 5.615558 1.104030 2.818792 4.141250 4.867583 5.080005 6.202788 6.369521 6.845601 2.479442 4.211405 3.985252 3.971913 4.180088 6.287615 6.076033 6.066303 6.269506 1.772907 1.789993 0.000000 4.585112 4.046677 4.635032 2.509597 2.667201 3.693736 3.133906 4.174722 3.698463 4.191083 2.791046 2.177417 1.092827 3.438826 2.168236 3.925682 3.432268 2.314363 3.847893 4.611752 4.155105 2.853868 5.212602 3.725876 3.165990 4.555956 4.822066 4.608046 4.647499 0.000000 7.340716 2.463027 4.571578 4.937559 4.218567 5.188911 6.337103 6.169321 7.151805 5.049393 2.671718 2.166958 3.430476 1.094876 3.918581 2.176484 3.433654 4.575463 4.364040 5.877288 6.971226 6.474703 6.704594 5.821396 6.881172 8.200831 5.049934 6.100894 4.991063 4.330546 0.000000 6.426642 5.837049 2.737883 4.916940 5.083696 5.866510 5.448591 5.982288 5.581087 6.603899 4.737919 3.454167 2.177136 3.921775 1.097851 3.456779 2.187497 4.656029 5.824299 6.901031 6.531915 5.065563 6.921567 5.168401 4.683341 6.322055 7.193208 7.084409 6.913108 2.502176 5.016394 0.000000 8.623825 4.898779 2.591058 6.521923 6.072526 6.921716 7.771153 7.519308 8.299950 7.212382 4.693539 3.465183 3.927003 2.186256 3.444051 1.093719 2.168780 6.135822 6.189211 7.822756 8.628894 7.736104 8.109613 6.837283 7.710089 9.316666 7.377629 8.168966 7.185548 5.019049 2.539380 4.346838 0.000000 8.484020 7.026148 0.989801 6.962155 6.968554 7.706861 7.707320 7.817125 7.819668 8.439862 6.196596 4.712537 3.935923 4.413534 2.540586 3.244361 1.985944 6.640471 7.399628 8.774112 8.777492 7.393884 8.610372 6.891352 6.893576 8.612365 8.913391 9.089965 8.610183 4.659435 5.380712 2.381102 3.565442 0.000000 0.7237248 0.2715650 0.2262272 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8481 LenP2D= 27873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.661845647064 -784.762638258611 -0.100792611546 -784.873085132808 -0.110446874197 -783.605857825306 1.267227307501 -784.787924363687 -1.182066538381 -784.944905055471 -0.156980691784 -784.949434190756 -0.004529135285 -784.949786981840 -0.000352791084 -784.949905262447 -0.000118280607 -784.949908786614 -0.000003524167 -784.949884471843 0.000024314771 -784.949884847032 -0.000000375189 -784.949884805927 0.000000041105 -784.949885035588 -0.000000229661 -784.949885051831 -0.000000016243 -784.949885052533 -0.000000000702 -784.949885052615 -0.000000000083 -784.949885052637 -0.000000000022 -784.949885053 18 7.818045514260e+02 -4.261634101638e+03 1.480145925328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30672624e-01 -6.18829048e-01 1.18431657e+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 32 33 34 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 1 1 1 1 1 1 -0.018899929 -0.004130567 0.003022849 -0.022588745 0.040340187 -0.063151530 0.024067017 -0.013327610 0.001028210 -0.009586497 0.005542817 0.007469160 0.009543443 -0.001088070 0.005080126 0.008534551 -0.004800927 -0.009501700 0.007680241 -0.007140555 -0.001399193 -0.006942249 0.004999974 -0.006581239 -0.004446436 0.001989737 0.010259294 -0.007604611 0.005292196 -0.003024971 0.023241821 -0.033549095 0.060833820 -0.007998666 0.003578052 -0.003507800 -0.006518142 -0.006749743 0.011641726 -0.001614331 0.008576444 -0.007509781 -0.001888764 0.002429147 -0.001607477 0.000203858 0.000652273 -0.000607493 0.000776048 0.002876438 -0.001782471 -0.005963902 -0.002065293 -0.008637361 -0.002405464 -0.002385329 0.004576216 -0.001389066 -0.000451744 0.003033511 -0.002646707 0.000860220 -0.001322680 -0.000253743 -0.000376043 -0.001702399 0.004520059 0.001915673 -0.005560605 0.005390761 0.000213064 -0.004104059 0.006712980 -0.001060021 0.001911089 0.006200932 -0.000064939 0.004169834 0.000008582 -0.000609840 -0.002136952 -0.003898737 -0.000583428 0.006034914 0.004726858 0.003158954 0.001907895 -0.001307413 0.001762673 -0.001168627 -0.001094855 0.000505761 -0.000000313 0.001798857 -0.007552978 0.003751627 0.003580301 0.000354955 -0.000907758 0.000061952 0.000887617 -0.000505858 0.063151530 0.011966383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.963376544407 -784.963419670020 -0.000043125613 -784.963418363939 0.000001306081 -784.963419971798 -0.000001607859 -784.963420011361 -0.000000039564 -784.963420022740 -0.000000011378 -784.963420023882 -0.000000001142 -784.963420023948 -0.000000000066 -784.963420023918 0.000000000030 -784.963420024 9 7.811371742116e+02 -4.254392853689e+03 1.476907520093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811390 -18.759712 -18.752589 -14.001294 -9.987849 -9.985714 -9.942733 -9.940774 -9.938887 -9.929070 -9.924272 -9.923870 -9.922118 -9.919786 -9.918075 -9.916285 -9.882255 -0.989904 -0.947395 -0.932982 -0.845425 -0.790047 -0.708462 -0.701245 -0.693201 -0.688730 -0.620073 -0.601838 -0.589601 -0.568948 -0.562113 -0.510748 -0.505912 -0.492630 -0.458108 -0.447681 -0.435248 -0.423056 -0.417903 -0.407206 -0.397485 -0.391863 -0.385455 -0.379557 -0.374187 -0.370985 -0.361653 -0.351966 -0.339308 -0.336972 -0.330280 -0.325004 -0.319752 -0.314813 -0.308195 -0.298857 -0.294570 -0.258571 -0.242586 -0.215270 -0.209251 -0.200428 -0.171807 -0.094521 -0.050887 -0.007609 0.018329 0.052757 0.069744 0.076025 0.092627 0.098850 0.101617 0.104766 0.116744 0.117906 0.128776 0.133082 0.139035 0.146297 0.146775 0.153257 0.159185 0.162958 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22.617701 22.653309 22.663732 22.686485 22.699027 22.770334 31.527725 41.499307 41.523165 41.561931 29.116745 29.118312 29.116836 22.049382 15.957261 15.955221 15.958463 15.957928 15.958393 15.957608 15.954127 15.954263 15.957232 15.953380 15.954474 15.954372 15.956092 2.587611 2.599706 2.391763 1.837605 1.562177 1.656151 1.502095 1.637727 1.633776 1.568409 1.697618 1.540438 1.545622 1.595834 1.609264 1.332203 1.439836 1.269854 1.257058 1.501172 1.267450 1.124269 1.323648 1.626124 1.212667 1.282727 1.403844 1.411241 1.439891 1.743396 1.218387 1.574042 1.504836 1.652603 1.571789 1.347357 1.300145 1.565990 1.467242 1.697369 2.022237 1.146193 1.791795 2.173972 2.307820 1.795539 1.909553 1.394050 1.834954 1.471488 1.951984 1.258624 1.129430 1.402175 1.616307 1.435614 1.443564 1.334452 1.181668 1.391920 1.636797 1.406646 1.410709 1.422466 1.410316 1.383416 1.543880 1.654443 1.278923 1.449783 1.335606 1.505034 1.211001 1.320510 1.252924 1.583554 1.555328 1.576797 1.479734 1.685721 1.327924 1.429247 1.572674 1.488502 1.353192 1.344924 1.791691 1.678822 1.882102 1.705811 1.796494 2.149918 1.746518 1.825623 1.765905 1.838647 1.658204 1.762096 1.941158 1.801518 1.744112 1.934827 1.833784 2.289828 2.301299 2.039899 2.194585 1.887337 2.131282 2.304284 1.851854 1.993166 2.281269 2.085094 1.734462 2.288702 2.248964 2.195523 3.295396 2.480947 2.039458 2.387420 2.614958 2.345821 2.588574 2.503125 2.368222 2.447437 2.390217 2.625979 2.570072 2.743815 2.653774 2.797314 2.788862 2.885168 2.763879 2.820924 2.853316 2.923202 2.884556 2.835517 2.868018 2.779314 2.981621 2.970762 2.789472 2.879217 2.783116 2.767841 2.768186 2.704876 2.632859 2.778122 2.691084 2.864681 2.743956 2.706848 2.689621 2.797353 2.680266 2.784633 2.789495 3.088471 2.941212 3.143108 3.724659 5.070862 5.177896 5.167492 57.408538 57.407091 57.410343 57.411471 57.406734 57.403376 57.394030 57.389174 57.389937 57.385893 57.390543 57.398333 57.381442 80.071969 105.845869 105.847301 105.842672 7.811371742116D+02 PT2986.600S 2017-11-25T12:52:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.233402 -0.172520 -0.417921 -0.138279 -0.124597 -0.347780 -0.349730 -0.335105 -0.319911 -0.774212 0.049136 0.322887 -0.340955 -0.357478 -0.429403 -0.367521 0.309081 0.230512 0.250982 0.210482 0.203918 0.205511 0.215369 0.195549 0.190146 0.213462 0.258440 0.222575 0.232353 0.280524 0.265722 0.231785 0.261911 0.358471 0.00000 -9.98571 -9.94273 -9.94077 -9.93889 -9.92907 -9.92427 -9.92387 -9.92212 -9.91979 -9.91808 -9.91629 -9.88225 -0.98990 -0.94740 -0.93298 -0.84543 -0.79005 -0.70846 -0.70125 -0.69320 -0.68873 -0.62007 -0.60184 -0.58960 -0.56895 -0.56211 -0.51075 -0.50591 -0.49263 -0.45811 -0.44768 -0.43525 -0.42306 -0.41790 -0.40721 -0.39748 -0.39186 -0.38546 -0.37956 -0.37419 -0.37099 -0.36165 -0.35197 -0.33931 -0.33697 -0.33028 -0.32500 -0.31975 -0.31481 -0.30819 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81139 -18.75971 -18.75259 -14.00129 -9.98785 -9.98571 -9.94273 -9.94077 -9.93889 -9.92907 -9.92427 -9.92387 -9.92212 -9.91979 -9.91808 -9.91629 -9.88225 -0.98990 -0.94740 -0.93298 -0.84543 -0.79005 -0.70846 -0.70125 -0.69320 -0.68873 -0.62007 -0.60184 -0.58960 -0.56895 -0.56211 -0.51075 -0.50591 -0.49263 -0.45811 -0.44768 -0.43525 -0.42306 -0.41790 -0.40721 -0.39748 -0.39186 -0.38546 -0.37956 -0.37419 -0.37099 -0.36165 -0.35197 -0.33931 -0.33697 -0.33028 -0.32500 -0.31975 -0.31481 -0.30819 -0.29886 -0.29457 -0.25857 -0.24259 -0.21527 -0.20925 -0.20043 -0.17181 -0.09452 -0.05089 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85935 0.95022 0.90152 1.13849 1.31537 0.94629 0.37115 0.47589 0.15442 1.13253 0.85914 0.97505 0.86821 1.22871 1.04431 1.09212 0.41937 0.28940 0.30704 1.13231 0.85943 0.94999 0.89749 1.13881 1.10360 1.21127 0.38755 0.31665 0.42277 1.15937 0.83094 0.82478 0.75155 1.06511 1.04254 0.90743 0.23622 0.25055 0.06249 1.17438 0.81398 0.72997 0.60439 0.86097 0.81913 0.91016 0.08116 0.03431 0.10630 1.17430 0.81419 0.73221 0.62385 0.89358 0.90014 0.84904 0.15155 0.08863 0.11835 1.17433 0.81420 0.73408 0.60638 0.91125 0.88827 0.83582 0.18204 0.08739 0.11157 1.17441 0.81413 0.74408 0.61858 0.91225 0.88308 0.78950 0.17726 0.10551 0.10404 1.17441 0.81413 0.74384 0.61591 0.88099 0.90116 0.80224 0.15288 0.11840 0.10820 1.17421 0.81430 0.72181 0.70834 0.90410 0.88156 0.93127 0.20236 0.16631 0.23597 1.17465 0.81365 0.78879 0.39730 0.85325 0.78633 0.80912 0.09549 0.09489 0.11082 1.17433 0.81387 0.74974 0.47926 0.87606 0.87170 0.86696 -0.01603 -0.06746 -0.04793 1.17441 0.81391 0.75705 0.56951 0.89378 0.85237 0.85433 0.08674 0.10083 0.20607 1.17441 0.81400 0.75576 0.55430 0.87058 0.87892 0.85038 0.07595 0.19301 0.17169 1.17431 0.81411 0.74252 0.54031 0.88467 0.89022 0.86427 0.10379 0.23501 0.15985 1.17433 0.81410 0.74806 0.55721 0.90917 0.85541 0.86755 0.14509 0.10243 0.18046 1.17451 0.81400 0.78027 0.32225 0.78182 0.83956 0.89179 0.04447 0.02050 0.03931 0.51465 0.26186 0.51323 0.25191 0.51098 0.28256 0.51052 0.28638 0.51396 0.28503 0.51556 0.26798 0.51187 0.29441 0.51207 0.30335 0.51571 0.26977 0.50863 0.24589 0.51126 0.27657 0.50833 0.25990 0.51363 0.21457 0.50981 0.21096 0.51301 0.26474 0.51053 0.23247 0.48327 0.15749 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 32 33 34 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 H H H H H H -0.245128 -0.215883 -0.419871 -0.130983 -0.134745 -0.345829 -0.345331 -0.322854 -0.312166 -0.740241 0.075715 0.299505 -0.309008 -0.338983 -0.409071 -0.353807 0.291532 0.223490 0.234861 0.206460 0.203102 0.201008 0.216461 0.193716 0.184582 0.214527 0.245488 0.212172 0.231764 0.271797 0.279239 0.222245 0.256994 0.359245 0.00000 6.63839068e-01 -8.76753105e-01 1.19648168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6873 -2.2285 3.0412 4.1306 -106.9558 -104.5356 -96.2715 -11.7417 3.1759 0.3140 -4.3682 -1.9480 6.3161 -11.7417 3.1759 0.3140 68.8167 -56.8245 10.7361 52.7120 -1.5511 11.1505 -5.0331 -13.7818 22.4604 -22.3552 -4497.2852 -1482.4800 -790.2569 -200.9687 586.3464 -68.4345 95.0001 410.5844 45.3751 -881.7177 -774.6492 -382.6703 -51.2339 168.7242 68.9793 0 -784.96342 7.95E-9 3.649E-5 -3.2476234,-1.4482668,4.6958902,-8.7296836,2.361211,0.2334159 C01 [X(C13H17N1O3)] 0.6638391 -0.8767531 1.1964817 @ 0.000000732 -0.000009126 0.000000001 -0.000015091 0.000080540 -0.000072682 0.000066273 -0.000025049 -0.000010604 0.000012543 0.000033487 -0.000108150 0.000028939 0.000026444 -0.000017690 0.000036578 0.000001331 0.000072331 -0.000036577 -0.000016533 0.000017109 0.000017854 -0.000001816 0.000003903 0.000001711 0.000031230 0.000032143 -0.000005751 0.000051337 0.000007622 0.000003741 -0.000178681 0.000080339 0.000020509 0.000059585 -0.000083437 0.000019189 -0.000053659 0.000028250 -0.000048377 0.000042578 0.000047669 0.000015643 -0.000004267 0.000010064 0.000040174 -0.000053562 0.000005489 -0.000109210 0.000078643 -0.000015962 -0.000015210 -0.000025074 0.000017627 -0.000002600 0.000000737 -0.000012361 -0.000013512 -0.000000602 -0.000007284 0.000017035 -0.000008159 -0.000004950 0.000001139 -0.000007654 0.000011102 0.000007328 0.000003827 -0.000001475 -0.000004903 -0.000017254 0.000006750 -0.000001929 0.000010308 0.000001824 0.000001471 -0.000001103 0.000015250 -0.000006315 -0.000017154 0.000004060 0.000010877 0.000000552 -0.000006936 -0.000008473 -0.000017706 -0.000021478 -0.000025141 0.000035201 0.000001014 0.000007500 -0.000016491 -0.000011120 -0.000005836 0.000010143 -0.000004950 -0.000008895 -0.000001560 0.000001007 -0.000001413 -0.000010491 0.000015526 218.1439999999999 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000214255 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14829.inp" -scrdir="/scratch/" chk=000214255-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 000214255 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000313 0.000081 0.090464 0.029546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.224454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.3847557506 204 476 204 63 63 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 34 34 34 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 0 0 0 218.1439999999999 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.963587 0.000000 8.508818 6.422474 0.000000 2.892271 3.411801 6.798690 0.000000 4.346524 2.448797 6.681570 1.493452 0.000000 2.485616 3.556729 7.461337 1.485944 2.519035 0.000000 2.484007 4.777240 7.706040 1.483708 2.504489 2.442982 0.000000 1.474706 4.926362 7.700228 2.463660 3.834660 1.537853 2.872312 0.000000 1.471065 5.859091 7.936579 2.464899 3.827857 2.874032 1.539993 2.409693 0.000000 4.975882 2.778106 8.097100 2.572632 1.546806 3.115884 3.197650 4.577333 4.634766 0.000000 5.221308 1.268670 5.725303 2.483974 1.556841 3.052191 3.827937 4.321074 4.894994 2.556482 0.000000 5.662576 2.403828 4.233323 3.156813 2.635507 3.844756 4.413849 4.741661 5.210214 3.936549 1.494234 0.000000 5.344872 3.703528 3.741911 3.154196 3.043423 4.117051 4.072052 4.677900 4.641540 4.549067 2.563899 1.421773 0.000000 6.861410 2.826261 3.684854 4.496367 3.926960 4.944972 5.813782 5.784457 6.535445 5.036254 2.508084 1.425989 2.448009 0.000000 6.310673 4.863125 2.473580 4.466471 4.448761 5.340916 5.263899 5.661493 5.592315 5.945902 3.847568 2.459708 1.407254 2.823971 0.000000 7.644743 4.228380 2.397464 5.502115 5.096670 6.005377 6.709678 6.610497 7.250279 6.326525 3.810086 2.464774 2.833581 1.402289 2.462663 0.000000 7.399261 5.067803 1.399571 5.484709 5.301833 6.168848 6.473294 6.553039 6.838922 6.706320 4.328099 2.834982 2.441748 2.432551 1.418398 1.417110 0.000000 4.830521 3.194221 6.449157 2.086035 1.110490 3.423092 2.622905 4.542537 3.985607 2.171282 2.158224 2.785109 2.828637 4.118132 4.148641 5.120000 5.126310 0.000000 3.434237 2.886879 7.029647 2.127916 2.704079 1.105283 3.400909 2.173407 3.865080 3.332358 2.635284 3.396415 3.972003 4.260366 5.139490 5.366354 5.735247 3.709383 0.000000 2.766123 3.901588 8.506346 2.165400 2.900448 1.115956 2.745229 2.172447 3.306205 2.915889 3.636472 4.692681 5.079124 5.773298 6.365028 6.933435 7.184790 3.849572 1.795807 0.000000 2.765705 5.102070 8.737196 2.170635 2.894250 2.753268 1.117193 3.309971 2.171652 3.015232 4.349256 5.200092 5.045026 6.578172 6.300496 7.589548 7.466245 3.122101 3.767357 2.583586 0.000000 3.434300 5.092697 7.466686 2.123553 2.678128 3.400865 1.107769 3.863455 2.177164 3.464234 4.020670 4.431120 3.884522 5.855722 4.993344 6.651335 6.283593 2.314415 4.233205 3.760560 1.798959 0.000000 2.061885 5.445215 8.446347 3.431944 4.687987 2.193026 3.853459 1.102449 3.334117 5.233385 5.050983 5.539886 5.619304 6.442342 6.560786 7.282028 7.331641 5.503417 2.559906 2.478662 4.094960 4.895188 0.000000 2.124034 5.023677 6.814609 2.734186 4.069966 2.177198 3.285222 1.111274 2.684861 5.105308 4.300112 4.359600 4.122035 5.308149 4.903858 5.942309 5.761205 4.654812 2.485415 3.092697 3.997441 4.081240 1.811719 0.000000 2.121961 5.965644 7.087400 2.735813 4.063823 3.287460 2.179212 2.685050 1.112269 5.158993 4.892231 4.878712 4.079231 6.139338 4.820965 6.665435 6.092880 4.096907 4.085066 3.994955 3.092970 2.486203 3.670021 2.478719 0.000000 2.061042 6.840735 8.809756 3.432807 4.677064 3.856238 2.195113 3.336684 1.102884 5.317789 5.875268 6.214828 5.565727 7.567177 6.456813 8.253888 7.762393 4.708055 4.897164 4.092436 2.474828 2.564533 4.112154 3.671814 1.811962 0.000000 5.006357 2.608414 8.496976 2.923413 2.200453 2.914425 3.726483 4.420936 4.988187 1.102198 2.790944 4.267786 5.071064 5.210311 6.458960 6.567253 7.097843 3.097769 2.941436 2.496985 3.461075 4.243189 4.867942 5.049834 5.567638 5.726716 0.000000 4.770281 3.869361 8.841149 2.810517 2.195543 3.406170 2.890940 4.697892 4.345832 1.104934 3.521733 4.795447 5.172932 6.000489 6.561987 7.233874 7.470145 2.545937 3.919737 3.013625 2.385230 3.123200 5.362464 5.351072 5.036537 4.828570 1.799863 0.000000 6.053001 2.840922 8.215198 3.505783 2.190661 4.145184 4.127110 5.626416 5.615558 1.104030 2.818792 4.141250 4.867582 5.080005 6.202788 6.369522 6.845601 2.479441 4.211406 3.985251 3.971913 4.180088 6.287614 6.076033 6.066302 6.269506 1.772907 1.789993 0.000000 4.585113 4.046676 4.635031 2.509597 2.667201 3.693736 3.133907 4.174722 3.698463 4.191083 2.791046 2.177417 1.092827 3.438825 2.168236 3.925681 3.432268 2.314363 3.847893 4.611752 4.155106 2.853868 5.212602 3.725876 3.165990 4.555957 4.822066 4.608046 4.647499 0.000000 7.340716 2.463026 4.571578 4.937558 4.218568 5.188910 6.337102 6.169321 7.151805 5.049393 2.671718 2.166957 3.430476 1.094876 3.918581 2.176484 3.433654 4.575463 4.364040 5.877288 6.971226 6.474703 6.704594 5.821396 6.881171 8.200831 5.049934 6.100894 4.991063 4.330546 0.000000 6.426643 5.837049 2.737882 4.916940 5.083696 5.866510 5.448592 5.982289 5.581087 6.603899 4.737920 3.454168 2.177137 3.921775 1.097850 3.456779 2.187497 4.656029 5.824300 6.901032 6.531916 5.065563 6.921568 5.168402 4.683341 6.322056 7.193209 7.084410 6.913109 2.502176 5.016394 0.000000 8.623825 4.898779 2.591058 6.521922 6.072526 6.921715 7.771153 7.519307 8.299949 7.212381 4.693539 3.465182 3.927002 2.186255 3.444051 1.093718 2.168780 6.135822 6.189211 7.822756 8.628894 7.736104 8.109613 6.837283 7.710088 9.316665 7.377628 8.168965 7.185548 5.019048 2.539380 4.346837 0.000000 8.484020 7.026148 0.989801 6.962154 6.968553 7.706861 7.707320 7.817125 7.819668 8.439861 6.196596 4.712538 3.935923 4.413534 2.540586 3.244361 1.985943 6.640471 7.399628 8.774112 8.777492 7.393884 8.610372 6.891352 6.893575 8.612365 8.913390 9.089964 8.610183 4.659435 5.380711 2.381101 3.565442 0.000000 C13H17NO3 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 0 0 0 218.1439999999999 AuxInfo=1/0/N:10,13,14,15,16,6,7,8,9,5,12,17,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s5;s11;s12;s12;s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7237249 0.2715650 0.2262272 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= 9316 NPrTT= 47379 LenC2= 8481 LenP2D= 27873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.678163008572 -784.773242286948 -0.095079278376 -784.847728759655 -0.074486472707 -784.251937266883 0.595791492772 -784.907620334333 -0.655683067450 -784.960330020643 -0.052709686310 -784.962930382166 -0.002600361523 -784.963223739981 -0.000293357815 -784.963250154975 -0.000026414994 -784.963252779024 -0.000002624050 -784.963400463397 -0.000147684373 -784.963400407963 0.000000055434 -784.963400740870 -0.000000332907 -784.963400926207 -0.000000185338 -784.963400966818 -0.000000040611 -784.963400968090 -0.000000001271 -784.963400968194 -0.000000000104 -784.963400968198 -0.000000000004 -784.963400968 18 7.811374149882e+02 -4.254393510698e+03 1.476907938991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941961. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 3.96D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.13D+02 2.33D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.01D-01 6.56D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.80D-04 1.10D-03. 66 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.44D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 2.86D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 1.18D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.656 23.875 160.859 -10.651 17.622 117.471 345.966 72.232 322.240 -20.228 66.263 210.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215.800S 2017-11-25T13:02:09.000+01:00 -18.81138 -18.75971 -18.75260 -14.00126 -9.98784 -9.98571 -9.94273 -9.94077 -9.93889 -9.92906 -9.92427 -9.92386 -9.92211 -9.91977 -9.91807 -9.91628 -9.88225 -0.98990 -0.94740 -0.93298 -0.84541 -0.79005 -0.70846 -0.70124 -0.69320 -0.68873 -0.62007 -0.60184 -0.58960 -0.56895 -0.56211 -0.51075 -0.50592 -0.49263 -0.45810 -0.44768 -0.43525 -0.42306 -0.41790 -0.40720 -0.39748 -0.39186 -0.38545 -0.37955 -0.37418 -0.37098 -0.36165 -0.35196 -0.33931 -0.33697 -0.33028 -0.32500 -0.31975 -0.31481 -0.30819 -0.29886 -0.29457 -0.25857 -0.24258 -0.21526 -0.20925 -0.20043 -0.17179 -0.09452 -0.05088 -0.00761 0.01833 0.05276 0.06975 0.07603 0.09263 0.09886 0.10162 0.10478 0.11676 0.11793 0.12878 0.13309 0.13904 0.14631 0.14678 0.15326 0.15918 0.16296 0.16688 0.17566 0.17759 0.18522 0.18859 0.19665 0.19897 0.20658 0.21248 0.22019 0.23082 0.23352 0.24950 0.26086 0.26461 0.26675 0.27136 0.28951 0.30003 0.30756 0.31354 0.31590 0.33356 0.33510 0.34138 0.34539 0.34804 0.35043 0.35837 0.36756 0.37639 0.37832 0.38131 0.39351 0.39419 0.40712 0.40821 0.41570 0.41928 0.43635 0.44710 0.45338 0.46696 0.47819 0.48332 0.49710 0.50218 0.51820 0.52565 0.54659 0.59732 0.61019 0.62660 0.63890 0.65788 0.67917 0.68249 0.69593 0.69724 0.71672 0.74946 0.76882 0.80970 0.82383 0.84787 0.86521 0.87865 0.88025 0.90071 0.90382 0.91602 0.92503 0.94178 0.94465 0.96826 0.98664 1.00646 1.01370 1.01470 1.03987 1.04899 1.06361 1.07993 1.08842 1.10361 1.12119 1.13558 1.14532 1.16668 1.19126 1.20146 1.21298 1.23508 1.24818 1.30475 1.35953 1.39858 1.46250 1.48719 1.51862 1.69977 1.70537 1.72692 22.30019 22.46887 22.50313 22.55265 22.56030 22.56761 22.59080 22.61770 22.65331 22.66374 22.68649 22.69903 22.77034 31.52776 41.49931 41.52317 41.56192 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 32 33 34 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 H H H H H H -0.245101 -0.215834 -0.419878 -0.131010 -0.134821 -0.345611 -0.345267 -0.323005 -0.312272 -0.740207 0.075558 0.299860 -0.309190 -0.339114 -0.409180 -0.353832 0.291649 0.223492 0.234811 0.206475 0.203081 0.201006 0.216483 0.193761 0.184604 0.214526 0.245486 0.212175 0.231764 0.271796 0.279301 0.222271 0.256995 0.359229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.245101 -0.215834 -0.060650 -0.131010 0.088672 0.095675 0.058820 0.087238 0.086858 -0.050782 0.075558 0.299860 -0.037394 -0.059812 -0.186909 -0.096837 0.291649 0.00000 -3.78297074e-01 -1.08736478e+00 -1.14696354e+00 1.98656030e+02 2.38746915e+01 1.60858541e+02 -1.06509077e+01 1.76219755e+01 1.17471266e+02 -13.2223 -4.0039 0.0003 0.0005 0.0007 7.3808 22.6332 28.0037 47.3794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3084 27.8655 47.3461 84.8326 97.9879 132.8381 158.0365 176.9148 216.2415 246.5690 265.6355 276.4968 295.6594 338.6113 358.6285 383.2026 393.0933 401.0630 410.5145 449.0058 467.4212 500.3481 512.5101 580.3578 597.8392 631.5264 664.7821 717.6978 738.9950 766.8030 798.2705 803.6362 812.0895 844.0370 854.4314 900.9855 914.0354 933.4745 965.7232 992.5097 1003.4567 1016.9939 1025.1802 1044.5313 1055.3497 1080.4435 1090.0247 1101.9124 1105.8548 1132.1912 1142.3857 1155.6857 1179.4947 1190.0439 1224.3864 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