Gaussian 09 GINC-KIMIK2035 CBGUSER 000242551 EM64L-G09RevD.01 17-Jan-2018 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 235.1110609999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9055.inp" -scrdir="/scratch/" chk=000242551.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242551 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 27 28 6 7 18 8 10 9 11 9 12 13 14 19 15 20 16 21 17 22 16 23 17 24 25 26 1.6646 1.6646 1.4745 1.8514 0.9902 0.9902 1.5071 1.5071 1.1178 1.4309 1.3858 1.4309 1.3858 1.4693 1.3876 1.3876 1.4066 1.0901 1.4066 1.0901 1.406 1.0874 1.406 1.0874 1.3955 1.0893 1.3955 1.0893 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 3 4 5 4 5 5 27 28 6 7 18 7 18 18 8 10 10 9 11 11 9 12 12 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 14 25 25 15 26 26 101.6174 112.8454 100.8951 112.8543 100.8927 124.6813 116.2173 116.2178 108.0387 108.0397 110.8212 103.7792 112.8871 112.8891 109.7291 129.391 120.8753 109.729 129.3911 120.8753 108.3776 120.4022 131.217 108.3778 120.4021 131.2168 118.242 121.2519 120.5056 118.2422 121.2505 120.5068 118.4691 120.9952 120.5357 118.4692 120.9951 120.5357 121.0324 119.1639 119.8036 121.0323 119.164 119.8036 120.9758 119.2591 119.7651 120.9758 119.2592 119.7649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 7 7 18 18 1 1 6 6 18 18 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 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 16 16 16 16 17 17 17 17 27 27 27 28 28 28 6 7 18 6 7 18 6 7 18 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 19 14 19 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 16 23 16 23 17 24 17 24 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 26 -102.1226 19.0003 154.2247 102.0378 -19.0789 -154.3076 -72.0674 176.2473 52.0883 -176.301 72.0137 -52.1453 55.8106 -55.8747 179.9663 -113.7094 67.0793 0.8225 -178.3888 123.3853 -55.826 113.7091 -67.0781 -0.8221 178.3907 -123.3836 55.8293 -0.5353 -179.9497 178.7545 -0.6598 179.6738 -0.5727 0.5387 -179.7078 0.5342 179.9491 -178.757 0.6579 -179.6735 0.5758 -0.5368 179.7125 0.0007 -179.3284 179.3291 0.0001 0.3186 -179.6259 -178.9425 1.1129 -0.3181 179.6266 178.9437 -1.1117 -0.1036 179.8381 -179.859 0.0827 0.1029 -179.8386 179.8556 -0.086 0.1145 -179.8721 -179.9407 0.0727 -0.1138 179.8725 179.9413 -0.0724 -0.2281 179.7585 179.8305 -0.1829 0.2274 -179.7588 -179.8314 0.1824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7591 LenP2D= 25197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00914 0.01349 0.01546 0.01572 0.01703 0.01725 0.01823 0.02050 0.02052 0.02083 0.02085 0.02086 0.02093 0.02135 0.02142 0.02160 0.02167 0.02177 0.02188 0.02558 0.04300 0.05094 0.06298 0.06380 0.10524 0.10733 0.13883 0.14357 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16025 0.16783 0.20903 0.21349 0.22000 0.22002 0.22404 0.22599 0.22774 0.24487 0.24626 0.24984 0.30854 0.31023 0.32225 0.33182 0.34805 0.34823 0.34890 0.34894 0.34901 0.34917 0.35118 0.35120 0.36028 0.36211 0.39138 0.40510 0.41720 0.41741 0.43588 0.44496 0.45348 0.45528 0.46735 0.46828 0.47625 0.49147 0.49450 0.51358 0.62825 RFO step: Lambda=-1.27371491D-06. 1 2 3 0.00110935 0.00000220 0.00000000 0.00000287 0.00000158 0.00000158 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 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 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 3.29374 3.29377 3.01128 3.56058 1.87393 1.87393 2.88188 2.88187 2.09139 2.69777 2.65542 2.69776 2.65541 2.78741 2.66675 2.66675 2.67811 2.06800 2.67811 2.06800 2.67269 2.07020 2.67269 2.07019 2.67811 2.07015 2.67812 2.07014 2.07056 2.07057 1.81938 1.98231 1.73846 1.98237 1.73826 2.15692 1.97810 1.97810 1.96717 1.96715 1.79207 1.80800 1.96780 1.96782 1.90879 2.26095 2.11336 1.90881 2.26087 2.11343 1.89951 2.09780 2.28558 1.89949 2.09775 2.28566 2.06842 2.10224 2.11252 2.06840 2.10218 2.11259 2.07344 2.10982 2.09992 2.07344 2.10982 2.09992 2.10580 2.08930 2.08808 2.10577 2.08934 2.08808 2.10753 2.08954 2.08611 2.10757 2.08949 2.08612 -1.78389 0.38264 2.70937 1.78327 -0.38321 -2.70984 -1.19412 3.05005 0.92796 -3.05047 1.19371 -0.92838 1.01935 -1.01967 3.14143 -2.11471 1.04045 0.01673 -3.11129 2.14935 -0.97867 2.11475 -1.04022 -0.01671 3.11151 -2.14931 0.97890 -0.01096 -3.12930 3.11842 0.00007 3.12585 -0.01819 -0.00079 3.13835 0.01090 3.12928 -3.11865 -0.00026 -3.12588 0.01837 0.00098 -3.13796 0.00004 -3.11499 3.11502 -0.00001 -0.00110 3.13836 -3.11355 0.02591 0.00115 -3.13826 3.11366 -0.02575 0.00257 -3.14013 -3.13656 0.00393 -0.00262 3.14007 3.13630 -0.00419 0.00288 -3.14010 -3.13659 0.00362 -0.00280 3.14016 3.13662 -0.00360 -0.00367 3.13930 3.13902 -0.00119 0.00359 -3.13937 -3.13910 0.00112 0.00001 0.00001 -0.00064 0.00003 -0.00007 -0.00007 0.00015 0.00016 -0.00009 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00004 0.00004 0.00007 0.00001 0.00007 0.00001 0.00007 0.00003 0.00006 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00015 -0.00005 -0.00008 -0.00005 -0.00007 0.00011 0.00009 0.00009 0.00004 0.00005 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00010 -0.00003 -0.00005 -0.00010 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00011 0.00011 -0.00140 -0.00105 0.00000 0.00000 0.00026 0.00027 -0.00035 0.00026 -0.00008 0.00026 -0.00008 0.00022 -0.00018 -0.00018 0.00006 0.00006 0.00006 0.00006 0.00015 0.00003 0.00015 0.00003 -0.00015 0.00003 -0.00015 0.00003 0.00002 0.00002 0.00122 -0.00115 -0.00034 -0.00116 -0.00035 0.00192 -0.00044 -0.00044 0.00017 0.00015 0.00013 -0.00001 -0.00022 -0.00022 0.00000 0.00008 -0.00007 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00007 -0.00011 0.00003 0.00007 -0.00011 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00180 0.00054 0.00198 -0.00177 -0.00052 -0.00195 0.00075 0.00053 0.00064 -0.00037 -0.00059 -0.00048 0.00020 -0.00002 0.00009 0.00007 -0.00044 0.00035 -0.00016 -0.00005 -0.00056 -0.00006 0.00047 -0.00035 0.00018 0.00005 0.00058 -0.00023 -0.00010 0.00023 0.00036 0.00020 0.00030 -0.00037 -0.00027 0.00023 0.00012 -0.00025 -0.00036 -0.00021 -0.00034 0.00037 0.00025 0.00000 0.00013 -0.00015 -0.00002 -0.00020 -0.00049 -0.00004 -0.00033 0.00019 0.00049 0.00005 0.00035 0.00022 0.00006 0.00012 -0.00003 -0.00022 -0.00008 -0.00010 0.00005 0.00005 0.00002 0.00034 0.00031 -0.00005 -0.00001 -0.00034 -0.00030 -0.00006 -0.00002 0.00009 0.00013 0.00006 0.00003 -0.00008 -0.00012 0.00023 0.00024 -0.00007 0.00063 -0.00005 -0.00004 0.00023 0.00025 0.00020 -0.00030 0.00006 -0.00030 0.00006 -0.00022 0.00014 0.00014 0.00010 -0.00006 0.00010 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00010 0.00000 0.00010 0.00000 0.00000 0.00000 0.00053 -0.00003 -0.00043 -0.00003 -0.00041 0.00037 0.00022 0.00021 0.00059 0.00060 -0.00034 -0.00017 -0.00033 -0.00032 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00004 0.00010 0.00001 -0.00011 0.00009 0.00001 -0.00011 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 -0.00004 -0.00008 0.00013 -0.00004 -0.00008 0.00012 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 0.00012 0.00247 0.00278 0.00292 -0.00243 -0.00275 -0.00288 0.00065 0.00006 0.00035 0.00029 -0.00030 -0.00001 0.00047 -0.00012 0.00017 -0.00019 -0.00013 0.00075 0.00081 0.00007 0.00013 0.00022 0.00010 -0.00072 -0.00084 -0.00004 -0.00015 -0.00052 -0.00038 -0.00057 -0.00043 0.00022 -0.00012 0.00029 -0.00005 0.00045 0.00035 0.00055 0.00045 -0.00018 0.00014 -0.00030 0.00002 0.00004 0.00015 -0.00011 -0.00001 0.00029 0.00018 0.00046 0.00035 -0.00029 -0.00021 -0.00041 -0.00032 -0.00002 -0.00016 0.00033 0.00018 0.00000 0.00017 -0.00032 -0.00015 -0.00002 -0.00013 0.00009 -0.00002 0.00000 0.00012 -0.00009 0.00004 -0.00012 0.00000 0.00003 0.00014 0.00015 0.00003 -0.00001 -0.00014 0.00033 0.00035 -0.00147 -0.00043 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0.00007 0.00027 0.00004 0.00028 -0.00026 -0.00003 0.00009 -0.00032 0.00042 0.00002 -0.00010 0.00028 -0.00036 0.00002 0.00020 -0.00010 0.00045 0.00015 -0.00022 0.00009 -0.00042 -0.00011 0.00003 -0.00012 0.00044 0.00029 -0.00005 0.00011 -0.00043 -0.00027 -0.00018 -0.00003 0.00012 0.00027 0.00021 0.00005 -0.00010 -0.00026 3.29408 3.29412 3.00982 3.56016 1.87389 1.87388 2.88237 2.88238 2.09125 2.69773 2.65539 2.69773 2.65538 2.78742 2.66671 2.66671 2.67827 2.06800 2.67827 2.06799 2.67284 2.07025 2.67284 2.07024 2.67806 2.07018 2.67807 2.07017 2.07058 2.07059 1.82114 1.98114 1.73769 1.98119 1.73751 2.15922 1.97788 1.97787 1.96794 1.96790 1.79185 1.80782 1.96725 1.96728 1.90877 2.26099 2.11335 1.90879 2.26092 2.11341 1.89961 2.09781 2.28546 1.89959 2.09776 2.28554 2.06846 2.10229 2.11243 2.06844 2.10224 2.11250 2.07351 2.10984 2.09984 2.07351 2.10984 2.09984 2.10579 2.08915 2.08825 2.10575 2.08919 2.08824 2.10746 2.08946 2.08626 2.10750 2.08942 2.08627 -1.77961 0.38596 2.71427 1.77907 -0.38647 -2.71467 -1.19272 3.05065 0.92895 -3.05055 1.19282 -0.92887 1.02001 -1.01980 -3.14150 -2.11483 1.03988 0.01784 -3.11064 2.14937 -0.97910 2.11490 -1.03964 -0.01779 3.11085 -2.14930 0.97933 -0.01171 -3.12978 3.11808 0.00000 3.12628 -0.01801 -0.00087 3.13803 0.01158 3.12975 -3.11835 -0.00017 -3.12627 0.01817 0.00105 -3.13769 0.00008 -3.11471 3.11476 -0.00003 -0.00101 3.13804 -3.11313 0.02592 0.00105 -3.13798 3.11330 -0.02573 0.00277 -3.14022 -3.13611 0.00408 -0.00284 3.14016 3.13588 -0.00430 0.00291 -3.14022 -3.13615 0.00390 -0.00285 3.14028 3.13619 -0.00386 -0.00385 3.13928 3.13914 -0.00092 0.00381 -3.13932 -3.13920 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000064 0.008617 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997127e-06 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 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 27 28 6 7 18 8 10 9 11 9 12 13 14 19 15 20 16 21 17 22 16 23 17 24 25 26 1.743 1.743 1.5935 1.8842 0.9916 0.9916 1.525 1.525 1.1067 1.4276 1.4052 1.4276 1.4052 1.475 1.4112 1.4112 1.4172 1.0943 1.4172 1.0943 1.4143 1.0955 1.4143 1.0955 1.4172 1.0955 1.4172 1.0955 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 3 4 5 4 5 5 27 28 6 7 18 7 18 18 8 10 10 9 11 11 9 12 12 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 14 25 25 15 26 26 104.243 113.5777 99.6064 113.5816 99.5952 123.5823 113.3367 113.3369 112.7106 112.7091 102.6782 103.5907 112.7468 112.7477 109.3658 129.543 121.0867 109.3668 129.5381 121.0908 108.834 120.1953 130.954 108.8329 120.1919 130.9584 118.5118 120.4493 121.0387 118.5107 120.4463 121.0428 118.7996 120.8836 120.3167 118.7996 120.8838 120.3164 120.6536 119.708 119.6384 120.6516 119.7102 119.6382 120.7527 119.7217 119.5256 120.755 119.7191 119.5258 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 7 7 18 18 1 1 6 6 18 18 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 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 16 16 16 16 17 17 17 27 27 27 28 28 28 6 7 18 6 7 18 6 7 18 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 19 14 19 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 16 23 16 23 17 24 17 24 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 -102.2094 21.9237 155.2354 102.1741 -21.9566 -155.2622 -68.418 174.7553 53.1684 -174.7789 68.3944 -53.1925 58.4042 -58.4225 -180.0094 -121.1641 59.6135 0.9588 -178.2636 123.1485 -56.0739 121.1663 -59.6 -0.9575 178.2762 -123.1466 56.0871 -0.6278 -179.2957 178.672 0.0041 179.0981 -1.0422 -0.0453 179.8145 0.6244 179.2948 -178.6855 -0.0151 -179.0997 1.0524 0.056 -179.7918 0.0021 -178.4761 178.4777 -0.0005 -0.0628 179.8149 -178.3934 1.4843 0.066 -179.8091 178.3996 -1.4755 0.1473 -179.916 -179.7117 0.2251 -0.1502 179.9129 179.6967 -0.2401 0.1652 -179.9144 -179.7132 0.2072 -0.1607 179.9182 179.7151 -0.206 -0.2105 179.8689 179.8527 -0.0679 0.2058 -179.8728 -179.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.1110609999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.664622 0.000000 1.664601 2.580283 0.000000 1.474546 2.617479 2.617596 0.000000 1.851390 2.713601 2.713538 2.951048 0.000000 2.725226 3.195947 4.041173 3.396793 1.507059 0.000000 2.725244 4.041201 3.195250 3.397289 1.507060 2.371578 0.000000 3.659346 4.487592 4.891264 3.968134 2.403030 1.430882 2.352029 0.000000 3.659357 4.891671 4.486858 3.968403 2.403028 2.352026 1.430882 1.469322 0.000000 3.396716 3.194820 4.827528 4.012943 2.615761 1.385758 3.736384 2.450069 3.669116 0.000000 3.396733 4.827224 3.193838 4.013817 2.615765 3.736386 1.385759 3.669120 2.450070 5.076892 0.000000 4.833855 5.468080 6.196918 4.939877 3.717426 2.445861 3.715292 1.387552 2.602102 2.844250 4.983241 0.000000 4.833876 6.197294 5.467127 4.940365 3.717426 3.715291 2.445861 2.602102 1.387553 4.983239 2.844249 3.297869 0.000000 4.636695 4.470915 6.149969 4.972288 3.850360 2.396601 4.705099 2.785706 4.232882 1.406632 6.088858 2.437964 5.361082 0.000000 4.636720 6.149787 4.469778 4.973265 3.850363 4.705101 2.396603 4.232885 2.785709 6.088857 1.406630 5.361085 2.437966 6.912808 0.000000 5.224681 5.444891 6.724978 5.365064 4.272110 2.781884 4.697191 2.400397 3.825814 2.439230 6.051043 1.405962 4.679359 1.395479 6.610740 0.000000 5.224711 6.725091 5.443773 5.365873 4.272112 4.697191 2.781885 3.825814 2.400398 6.051040 2.439230 4.679358 1.405960 6.610737 1.395482 6.040164 0.000000 2.479602 2.869778 2.870177 3.824926 1.117828 2.197982 2.198008 3.206391 3.206397 2.987930 2.987984 4.449794 4.449807 4.291080 4.291124 4.873862 4.873890 0.000000 3.368943 2.643314 4.679274 4.154958 2.917001 2.162390 4.286960 3.446427 4.512985 1.090064 5.524550 3.934281 5.876429 2.173372 6.683052 3.425926 6.828967 3.017677 0.000000 3.368904 4.678607 2.642367 4.155849 2.916988 4.286949 2.162384 4.512983 3.446426 5.524534 1.090073 5.876427 3.934289 6.683041 2.173390 6.828961 3.425942 3.017739 5.777612 0.000000 5.675312 6.460229 6.965676 5.647174 4.561286 3.439484 4.251617 2.159066 2.920861 3.931583 5.369238 1.087357 3.141365 3.422596 5.470002 2.170839 4.541028 5.318005 5.021593 6.358721 0.000000 5.675332 6.966217 6.459298 5.647525 4.561285 4.251614 3.439483 2.920858 2.159067 5.369234 3.931582 3.141362 1.087357 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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 0.74223 1.22733 0.95339 1.02775 1.04120 0.18789 1.82795 1.83133 1.83532 0.16641 0.16524 0.16417 0.53628 0.58246 0.61564 0.29778 0.35717 0.15394 1.13225 0.85960 0.92671 0.94989 1.13862 1.17008 1.17134 0.42072 0.44844 0.47596 1.13225 0.85960 0.92671 0.94989 1.14236 1.16621 1.17148 0.42396 0.44490 0.47628 1.13252 0.85914 0.95697 0.97637 1.19524 1.18629 1.02236 0.47827 0.48567 0.31351 1.17417 0.81395 0.69551 0.85761 0.89595 0.88801 0.91539 0.15772 0.08578 0.32471 1.17433 0.81372 0.75014 0.39544 0.92325 0.87712 0.80798 -0.08719 -0.06769 0.12328 1.17433 0.81372 0.75014 0.39542 0.92235 0.87794 0.80806 -0.08759 -0.06725 0.12344 1.17433 0.81369 0.75627 0.44032 0.91669 0.90710 0.79647 -0.05573 -0.08757 0.15691 1.17433 0.81369 0.75626 0.44032 0.91716 0.90668 0.79643 -0.05653 -0.08675 0.15690 1.17433 0.81397 0.75129 0.55673 0.92569 0.92904 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-387.2863 1.3700 1.3448 0.4068 -91.0669 2.6107 41.7510 -678.4738 -526.6982 -485.0011 5.8115 -0.3812 0.2119 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 0 235.1110609999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.742974 0.000000 1.742987 2.751519 0.000000 1.593503 2.792689 2.792762 0.000000 1.884178 2.772033 2.771816 3.067717 0.000000 2.845091 3.285202 4.169513 3.610583 1.525025 0.000000 2.845062 4.169641 3.284634 3.610690 1.525018 2.396744 0.000000 3.832486 4.619284 5.039066 4.271516 2.409895 1.427598 2.360778 0.000000 3.832493 5.039413 4.618757 4.271600 2.409902 2.360796 1.427596 1.475035 0.000000 3.491981 3.240413 4.964667 4.186267 2.651207 1.405188 3.781505 2.466611 3.697237 0.000000 3.491749 4.964443 3.239471 4.186242 2.651141 3.781485 1.405180 3.697243 2.466652 5.142462 0.000000 5.046892 5.627615 6.388521 5.293659 3.748700 2.460883 3.744996 1.411181 2.625997 2.862944 5.029447 0.000000 5.046864 6.388811 5.626918 5.293777 3.748685 3.745030 2.460842 2.626046 1.411183 5.029457 2.862953 3.325043 0.000000 4.785900 4.557955 6.325481 5.217697 3.896255 2.425731 4.758522 2.818883 4.273218 1.417196 6.161778 2.461416 5.413800 0.000000 4.785705 6.325327 4.556973 5.217737 3.896202 4.758531 2.425708 4.273261 2.818936 6.161792 1.417192 5.413818 2.461447 6.992595 0.000000 5.427578 5.589364 6.927563 5.691764 4.318233 2.810544 4.742787 2.432030 3.859657 2.462696 6.113927 1.414328 4.716812 1.417193 6.677598 0.000000 5.427454 6.927614 5.588474 5.691864 4.318167 4.742783 2.810473 3.859682 2.432031 6.113912 2.462672 4.716806 1.414327 6.677564 1.417198 6.089534 0.000000 2.385428 2.782252 2.782214 3.853048 1.106716 2.203566 2.203572 3.200947 3.200949 3.014967 3.014966 4.466291 4.466264 4.325268 4.325249 4.906642 4.906575 0.000000 3.377056 2.590009 4.768448 4.217829 2.939968 2.175020 4.323700 3.458999 4.534140 1.094337 5.581908 3.957266 5.918771 2.192111 6.748661 3.458823 6.887746 3.040043 0.000000 3.376536 4.767827 2.588776 4.217475 2.939813 4.323592 2.174982 4.534082 3.459005 5.581827 1.094338 5.918710 3.957275 6.748578 2.192151 6.887703 3.458833 3.040052 5.825939 0.000000 5.910905 6.643920 7.169772 6.036091 4.594912 3.459878 4.278326 2.186003 2.945565 3.958425 5.409125 1.095500 3.160204 3.453671 5.514234 2.182807 4.566939 5.335999 5.052755 6.397324 0.000000 5.910937 7.170204 6.643284 6.036256 4.594923 4.278398 3.459845 2.945650 2.186004 5.409164 3.958430 3.160245 1.095496 5.514245 3.453689 4.566975 2.182800 5.335979 6.397398 5.052760 2.642643 0.000000 5.521597 4.996495 7.079337 5.923940 4.814370 3.420677 5.797650 3.914292 5.367206 2.178826 7.194527 3.448514 6.503140 1.095474 8.070229 2.178072 7.772788 5.135029 2.524391 7.722349 4.351154 6.564492 0.000000 5.521371 7.079064 4.995465 5.923963 4.814323 5.797659 3.420668 5.367246 3.914340 7.194546 2.178843 6.503154 3.448532 8.070230 1.095470 7.772818 2.178070 5.135030 7.722442 2.524488 6.564472 4.351152 9.142321 0.000000 6.484559 6.589626 8.012324 6.649363 5.412760 3.906159 5.775728 3.426947 4.783712 3.449771 7.123132 2.176576 5.463481 2.177032 7.586223 1.095693 6.869594 5.986862 4.358360 7.936943 2.510554 5.124582 2.498903 8.677064 0.000000 6.484455 8.012386 6.588726 6.649512 5.412697 5.775723 3.906091 4.783730 3.426934 7.123110 3.449759 5.463460 2.176549 7.586176 2.177041 6.869576 1.095697 5.986786 7.936978 4.358399 5.124529 2.510504 8.677021 2.498908 7.552408 0.000000 2.321781 0.991642 3.303196 2.861004 3.654564 4.030559 4.989121 5.320387 5.798938 3.817592 5.755254 6.227006 7.125310 4.999350 7.086344 6.079287 7.676163 3.765224 3.101810 5.534749 7.239376 7.870332 5.303364 7.816816 7.015922 8.744492 0.000000 2.321795 3.302917 0.991640 2.861205 3.654465 4.989073 4.030260 5.798751 5.320105 5.755493 3.816943 7.125157 6.226584 7.086531 4.998642 7.676192 6.078689 3.765206 5.535345 3.100811 7.870055 7.239009 7.817096 5.302570 8.744503 7.015318 3.607765 0.000000 0.4849748 0.4766500 0.2642951 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7541 LenP2D= 24929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1067.40273734035 -1067.35165626058 0.051081079771 -1067.68032476443 -0.328668503851 -1066.62975560745 1.050569156978 -1067.81034184921 -1.180586241762 -1067.88736727179 -0.077025422575 -1067.88888726908 -0.001519997293 -1067.88932534000 -0.000438070915 -1067.88936250474 -0.000037164746 -1067.88936391104 -0.000001406300 -1067.88918833991 0.000175571138 -1067.88918850379 -0.000000163885 -1067.88918879978 -0.000000295986 -1067.88918909729 -0.000000297516 -1067.88918911639 -0.000000019091 -1067.88918911896 -0.000000002572 -1067.88918911898 -0.000000000023 -1067.88918911900 -0.000000000016 -1067.88918912 18 1.064423712940e+03 -5.141316000717e+03 1.692078356842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.62353000e-04 3.32376203e-02 2.45455011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000174265 0.000130733 0.106221098 0.034182517 0.018264371 0.011062254 -0.033911408 0.018709816 0.011158706 -0.000299178 -0.017165383 -0.130820315 -0.000005978 0.000075821 0.006653322 -0.006130117 -0.012060716 0.001100183 0.005969462 -0.012154614 0.001064796 -0.009887347 0.013571139 0.004393962 0.010084134 0.013430735 0.004359426 0.007377966 0.006751039 0.002895759 -0.007273403 0.006855729 0.002929409 0.004462806 -0.009129565 -0.003626588 -0.004601922 -0.009072654 -0.003613747 0.010625693 0.006784121 0.002988825 -0.010530885 0.006928354 0.003031724 0.001836185 -0.011998989 -0.004823134 -0.002006015 -0.011967183 -0.004817223 0.000004269 0.004295148 -0.011044044 0.000097463 0.002767612 0.000889204 -0.000053869 0.002766996 0.000884141 -0.001213853 -0.005076815 -0.001891242 0.001139003 -0.005094391 -0.001894645 0.004375997 0.000200301 0.000260289 -0.004370471 0.000257003 0.000276410 0.003391481 -0.002833864 -0.001035000 -0.003431162 -0.002790718 -0.001023488 -0.000214774 -0.001213280 0.002209010 0.000209142 -0.001230744 0.002210907 0.130820315 0.020235039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.91463368757 -1067.91470748331 -0.000073795739 -1067.91469087090 0.000016612402 -1067.91471010178 -0.000019230875 -1067.91454989270 0.000160209080 -1067.91455000510 -0.000000112403 -1067.91455025135 -0.000000246246 -1067.91455053977 -0.000000288421 -1067.91455061491 -0.000000075144 -1067.91455061648 -0.000000001565 -1067.91455061695 -0.000000000467 -1067.91455061696 -0.000000000015 -1067.91455061695 0.000000000011 -1067.91455062 13 1.063285597644e+03 -5.079369665556e+03 1.661798375999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.501815 -18.798034 -18.798029 -18.749451 -9.951842 -9.926538 -9.926525 -9.921885 -9.921721 -9.913867 -9.913853 -9.913370 -9.913363 -9.912393 -9.912379 -9.912059 -9.912048 -6.472418 -4.689556 -4.689122 -4.686589 -0.973424 -0.938027 -0.880095 -0.822474 -0.774929 -0.741280 -0.706766 -0.681360 -0.655461 -0.655089 -0.593587 -0.575340 -0.536602 -0.529003 -0.526239 -0.492674 -0.471370 -0.448822 -0.445765 -0.437523 -0.412114 -0.401147 -0.399844 -0.388767 -0.382879 -0.374972 -0.370004 -0.352278 -0.348887 -0.327002 -0.323195 -0.321988 -0.317466 -0.302287 -0.302167 -0.295638 -0.280867 -0.261094 -0.248375 -0.242826 -0.233301 -0.226144 -0.203890 -0.074088 -0.064637 -0.038216 -0.030641 -0.009790 0.006185 0.014600 0.059724 0.064707 0.069790 0.092784 0.092849 0.106423 0.117581 0.126626 0.127262 0.129030 0.144142 0.146384 0.160703 0.165385 0.175106 0.175746 0.203465 0.207914 0.222466 0.233379 0.244982 0.255755 0.264330 0.264909 0.281388 0.284800 0.291299 0.292710 0.312664 0.320400 0.325367 0.330480 0.346930 0.348792 0.356045 0.362101 0.365620 0.366536 0.375690 0.388079 0.388250 0.390630 0.400556 0.409136 0.417956 0.421871 0.427784 0.441358 0.442383 0.448033 0.462900 0.463965 0.486827 0.498885 0.504703 0.518929 0.542854 0.547422 0.565280 0.588076 0.588803 0.598149 0.598822 0.606318 0.623267 0.638244 0.646783 0.658962 0.678120 0.682626 0.701020 0.721396 0.748708 0.773310 0.781439 0.789104 0.795489 0.818738 0.820810 0.837790 0.855837 0.860685 0.920945 0.928887 0.950773 0.954960 0.984966 0.985183 0.996704 0.997513 1.011074 1.027402 1.056311 1.129936 1.152729 1.164629 1.183331 1.206465 1.212841 1.255534 1.288856 1.339848 1.368986 1.414869 1.443300 1.474417 1.508198 1.677638 4.642875 4.672305 4.709589 6.196831 22.283370 22.443922 22.517817 22.570554 22.587639 22.611714 22.646454 22.664812 22.700458 22.708356 22.732650 22.782522 22.805778 41.396691 41.459345 41.510809 166.549744 106.133021 29.117501 29.118522 29.118965 15.954154 15.952434 15.953452 15.953028 15.951431 15.954972 15.956381 15.954553 15.955242 15.954823 15.955854 15.954954 15.954987 15.607169 14.674029 14.671877 14.675076 2.544756 2.743450 2.858963 1.469356 1.496890 1.513833 1.602491 1.637359 1.745639 1.677998 1.734740 1.705075 1.539918 1.523942 1.451619 1.978022 1.128176 1.207456 1.477551 1.449942 1.427920 2.140985 1.335415 1.387048 1.288398 1.406264 1.401164 2.163175 1.336149 1.541423 1.186148 1.257687 1.867143 1.470468 1.819282 1.946796 2.320035 1.136042 2.009898 2.267560 1.265494 1.416172 1.242530 1.837697 1.601405 1.506227 2.420015 1.658380 2.159419 2.118149 2.013313 1.638634 1.798041 1.479550 1.317314 1.831465 1.275238 1.209408 1.088282 1.849137 1.306938 1.372994 1.583751 1.200882 1.575332 1.578477 1.619711 1.016791 0.955608 1.268879 1.499211 1.255434 1.297234 1.459436 1.308849 1.376732 1.688367 1.996654 1.452905 1.374166 1.691870 1.343641 1.749547 1.498270 1.791656 1.672274 2.016324 1.924016 1.656059 1.917037 1.939176 1.756119 1.588176 2.084776 1.846791 2.188236 2.073073 1.860028 2.350487 2.341314 1.511353 2.370942 2.167020 2.139810 1.827695 1.885859 1.867565 2.281706 2.138952 1.992762 1.907432 2.526257 2.294399 3.051332 2.830569 2.251113 3.125407 2.556838 2.385602 2.487276 2.802756 2.842011 2.430240 2.688248 2.768514 2.726860 2.593250 2.379635 2.480850 2.821240 2.875794 3.097894 2.930790 2.902632 2.898586 2.866987 2.787700 2.686499 2.921514 2.817780 3.063775 2.778735 2.812229 2.595283 2.611272 2.817918 2.855106 2.783532 2.853047 3.107688 2.728108 3.085321 3.274562 4.351115 3.310941 3.051967 4.548272 4.922017 11.489050 11.478393 11.518065 25.411704 57.409810 57.406676 57.411856 57.406156 57.401322 57.407599 57.418005 57.399440 57.405812 57.386890 57.394618 57.385131 57.381502 105.855643 105.850977 105.847213 431.383013 1.063285597645D+03 PT1388.500S 2018-01-17T02:33:32.000+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 P O O O C C C C C C C C C C C C C H H H H H H H H H H H 1.286521 -0.693610 -0.693638 -0.606353 -0.808797 0.289624 0.289448 0.181515 0.181505 -0.397941 -0.397788 -0.407550 -0.407568 -0.235339 -0.235368 -0.232829 -0.232820 0.339212 0.283162 0.283197 0.248008 0.248010 0.231710 0.231711 0.231316 0.231313 0.396667 0.396681 0.00000 -9.92654 -9.92653 -9.92188 -9.92172 -9.91387 -9.91385 -9.91337 -9.91336 -9.91239 -9.91238 -9.91206 -9.91205 -6.47242 -4.68956 -4.68912 -4.68659 -0.97342 -0.93803 -0.88009 -0.82247 -0.77493 -0.74128 -0.70677 -0.68136 -0.65546 -0.65509 -0.59359 -0.57534 -0.53660 -0.52900 -0.52624 -0.49267 -0.47137 -0.44882 -0.44576 -0.43752 -0.41211 -0.40115 -0.39984 -0.38877 -0.38288 -0.37497 -0.37000 -0.35228 -0.34889 -0.32700 -0.32320 -0.32199 -0.31747 -0.30229 -0.30217 -0.29564 -0.28087 -0.26109 -0.24838 -0.24283 -0.23330 -0.22614 -0.20389 -0.07409 -0.06464 -0.03822 -0.03064 -0.00979 0.00618 0.01460 0.05972 0.06471 0.06979 0.09278 0.09285 0.10642 0.11758 0.12663 0.12726 0.12903 0.14414 0.14638 0.16070 0.16538 0.17511 0.17575 0.20347 0.20791 0.22247 0.23338 0.24498 0.25576 0.26433 0.26491 0.28139 0.28480 0.29130 0.29271 0.31266 0.32040 0.32537 0.33048 0.34693 0.34879 0.35605 0.36210 0.36562 0.36654 0.37569 0.38808 0.38825 0.39063 0.40056 0.40914 0.41796 0.42187 0.42778 0.44136 0.44238 0.44803 0.46290 0.46397 0.48683 0.49889 0.50470 0.51893 0.54285 0.54742 0.56528 0.58808 0.58880 0.59815 0.59882 0.60632 0.62327 0.63824 0.64678 0.65896 0.67812 0.68263 0.70102 0.72140 0.74871 0.77331 0.78144 0.78910 0.79549 0.81874 0.82081 0.83779 0.85584 0.86069 0.92095 0.92889 0.95077 0.95496 0.98497 0.98518 0.99670 0.99751 1.01107 1.02740 1.05631 1.12994 1.15273 1.16463 1.18333 1.20647 1.21284 1.25553 1.28886 1.33985 1.36899 1.41487 1.44330 1.47442 1.50820 1.67764 4.64288 4.67231 4.70959 6.19683 22.28337 22.44392 22.51782 22.57055 22.58764 22.61171 22.64645 22.66481 22.70046 22.70836 22.73265 22.78252 22.80578 41.39669 41.45934 41.51081 166.54974 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.50181 -18.79803 -18.79803 -18.74945 -9.95184 -9.92654 -9.92653 -9.92188 -9.92172 -9.91387 -9.91385 -9.91337 -9.91336 -9.91239 -9.91238 -9.91206 -9.91205 -6.47242 -4.68956 -4.68912 -4.68659 -0.97342 -0.93803 -0.88009 -0.82247 -0.77493 -0.74128 -0.70677 -0.68136 -0.65546 -0.65509 -0.59359 -0.57534 -0.53660 -0.52900 -0.52624 -0.49267 -0.47137 -0.44882 -0.44576 -0.43752 -0.41211 -0.40115 -0.39984 -0.38877 -0.38288 -0.37497 -0.37000 -0.35228 -0.34889 -0.32700 -0.32320 -0.32199 -0.31747 -0.30229 -0.30217 -0.29564 -0.28087 -0.26109 -0.24838 -0.24283 -0.23330 -0.22614 -0.20389 -0.07409 -0.06464 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74231 1.22722 0.95492 1.02652 1.05313 0.28070 1.82617 1.83040 1.83170 0.16698 0.16571 0.16428 0.50520 0.56160 0.58924 0.31099 0.39458 0.13758 1.13238 0.85949 0.93753 0.95767 1.10766 1.16291 1.16047 0.42917 0.44391 0.47912 1.13238 0.85949 0.93753 0.95767 1.11156 1.15914 1.16033 0.43227 0.44058 0.47935 1.13274 0.85901 0.96949 0.99559 1.19033 1.18479 0.93051 0.49923 0.50695 0.33691 1.17424 0.81393 0.69687 0.87715 0.89251 0.86546 0.91274 0.20554 0.09708 0.29709 1.17436 0.81376 0.75001 0.42263 0.91432 0.87587 0.80230 -0.08796 -0.11284 0.13769 1.17436 0.81376 0.75001 0.42263 0.91334 0.87677 0.80238 -0.08815 -0.11245 0.13768 1.17435 0.81372 0.75494 0.46008 0.91110 0.90950 0.78744 -0.06201 -0.09356 0.17407 1.17435 0.81372 0.75494 0.46008 0.91149 0.90915 0.78741 -0.06260 -0.09286 0.17398 1.17437 0.81400 0.75132 0.57164 0.91523 0.93324 0.77201 0.03808 0.19246 0.23454 1.17437 0.81400 0.75132 0.57165 0.91489 0.93358 0.77201 0.03599 0.19436 0.23459 1.17436 0.81403 0.74991 0.55165 0.91666 0.92144 0.78153 0.06716 0.17835 0.23682 1.17436 0.81403 0.74991 0.55164 0.91639 0.92167 0.78156 0.06555 0.17984 0.23696 1.17441 0.81414 0.75531 0.52788 0.93781 0.89319 0.77079 0.15156 -0.01197 0.22196 1.17441 0.81414 0.75531 0.52791 0.93765 0.89332 0.77082 0.15072 -0.01119 0.22204 1.17443 0.81413 0.75628 0.52749 0.92253 0.90970 0.76722 0.04450 0.08720 0.22496 1.17443 0.81413 0.75628 0.52748 0.92295 0.90930 0.76720 0.04707 0.08484 0.22474 0.49770 0.15626 0.51250 0.20445 0.51249 0.20442 0.51582 0.24157 0.51582 0.24157 0.51553 0.25564 0.51553 0.25563 0.51571 0.25585 0.51571 0.25586 0.47031 0.13955 0.47031 0.13955 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 P O O O C C C C C C C C C C C C C H H H H H H H H H H H 1.230766 -0.670294 -0.670303 -0.605543 -0.832621 0.309875 0.309689 0.170376 0.170344 -0.396863 -0.396742 -0.391905 -0.391908 -0.235087 -0.235131 -0.228439 -0.228415 0.346032 0.283046 0.283086 0.242614 0.242616 0.228836 0.228841 0.228438 0.228429 0.390134 0.390131 0.00000 5.77379189e-04 -3.41827291e-02 3.71984355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 -0.0869 0.9455 0.9495 -89.3885 -87.0941 -118.5751 0.0189 -0.0312 2.9899 8.9640 11.2584 -20.2225 0.0189 -0.0312 2.9899 -1.0588 -24.8557 25.6126 -0.2416 -16.4707 -4.7933 -0.4998 -38.5421 -30.3023 -0.1950 -2293.0737 -2049.9925 -387.5973 1.0700 1.3101 0.2781 -55.3610 2.7770 53.9956 -705.3439 -547.4289 -553.5728 5.6669 -0.2361 -0.0558 0 -1067.9145506 2.54E-9 1.15E-4 6.6645475,8.3703818,-15.0349294,0.0140825,-0.0232194,2.2228849 C01 [X(C13H11O3P1)] 0.0005774 -0.0341827 0.3719844 @ 0.000003832 0.000097723 -0.000514236 0.000152412 -0.000104006 -0.000200876 -0.000154856 -0.000095912 -0.000197436 0.000000964 0.000024281 0.000641077 0.000006188 0.000295624 0.000061242 0.000085763 -0.000194128 0.000051390 -0.000090688 -0.000192122 0.000044766 -0.000020268 0.000084167 -0.000006004 0.000019622 0.000080926 0.000000581 -0.000034139 0.000046676 0.000021696 0.000033736 0.000048643 0.000018302 -0.000043163 0.000002486 -0.000020412 0.000041379 0.000001948 -0.000020401 0.000050282 -0.000048085 0.000007790 -0.000051115 -0.000047080 0.000008681 0.000054538 -0.000002537 -0.000012676 -0.000055185 -0.000000455 -0.000015007 -0.000000219 -0.000037484 -0.000077300 0.000014498 0.000005251 -0.000006843 -0.000013019 0.000004754 -0.000006804 -0.000000755 -0.000029225 -0.000001333 -0.000001029 -0.000028656 -0.000001991 0.000015750 0.000022321 0.000006283 -0.000015668 0.000024328 0.000004936 -0.000001053 -0.000020395 -0.000007102 -0.000000256 -0.000018955 -0.000008497 -0.000059563 0.000040438 0.000116127 0.000062010 0.000039473 0.000114046 235.1110609999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242551 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.1110609999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31070.inp" -scrdir="/scratch/" chk=000242551-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 000242551 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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| 0.000642 0.000115 0.020306 0.004666 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.901917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.3711912907 200 464 200 64 64 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 28 28 28 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 0 235.1110609999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.742974 0.000000 1.742988 2.751519 0.000000 1.593502 2.792689 2.792761 0.000000 1.884178 2.772034 2.771816 3.067716 0.000000 2.845091 3.285202 4.169513 3.610583 1.525024 0.000000 2.845063 4.169642 3.284635 3.610690 1.525018 2.396744 0.000000 3.832485 4.619284 5.039066 4.271516 2.409894 1.427598 2.360777 0.000000 3.832492 5.039413 4.618757 4.271599 2.409901 2.360795 1.427595 1.475035 0.000000 3.491981 3.240413 4.964667 4.186267 2.651206 1.405187 3.781505 2.466610 3.697236 0.000000 3.491749 4.964444 3.239471 4.186241 2.651141 3.781486 1.405181 3.697243 2.466652 5.142462 0.000000 5.046892 5.627615 6.388521 5.293659 3.748700 2.460883 3.744995 1.411181 2.625997 2.862943 5.029447 0.000000 5.046863 6.388810 5.626918 5.293777 3.748684 3.745030 2.460840 2.626045 1.411182 5.029456 2.862953 3.325043 0.000000 4.785899 4.557955 6.325481 5.217697 3.896255 2.425731 4.758522 2.818883 4.273218 1.417196 6.161778 2.461415 5.413799 0.000000 4.785704 6.325327 4.556972 5.217736 3.896201 4.758531 2.425708 4.273260 2.818936 6.161791 1.417192 5.413818 2.461447 6.992595 0.000000 5.427578 5.589364 6.927563 5.691764 4.318233 2.810544 4.742786 2.432030 3.859656 2.462696 6.113927 1.414327 4.716812 1.417194 6.677597 0.000000 5.427454 6.927615 5.588474 5.691864 4.318167 4.742783 2.810473 3.859682 2.432031 6.113912 2.462673 4.716806 1.414327 6.677564 1.417198 6.089534 0.000000 2.385428 2.782253 2.782214 3.853048 1.106717 2.203567 2.203573 3.200947 3.200950 3.014967 3.014966 4.466291 4.466264 4.325268 4.325249 4.906642 4.906576 0.000000 3.377056 2.590009 4.768448 4.217829 2.939969 2.175021 4.323700 3.458999 4.534140 1.094338 5.581908 3.957267 5.918771 2.192111 6.748661 3.458823 6.887746 3.040043 0.000000 3.376535 4.767827 2.588776 4.217474 2.939813 4.323591 2.174983 4.534081 3.459005 5.581826 1.094337 5.918710 3.957274 6.748578 2.192150 6.887702 3.458833 3.040052 5.825939 0.000000 5.910905 6.643920 7.169772 6.036091 4.594912 3.459878 4.278325 2.186004 2.945565 3.958425 5.409125 1.095500 3.160204 3.453671 5.514233 2.182807 4.566939 5.335999 5.052755 6.397324 0.000000 5.910937 7.170204 6.643284 6.036256 4.594922 4.278397 3.459844 2.945649 2.186004 5.409163 3.958431 3.160244 1.095496 5.514245 3.453689 4.566974 2.182800 5.335979 6.397398 5.052759 2.642642 0.000000 5.521596 4.996494 7.079337 5.923940 4.814369 3.420677 5.797650 3.914292 5.367206 2.178826 7.194528 3.448514 6.503140 1.095474 8.070228 2.178072 7.772788 5.135029 2.524390 7.722349 4.351155 6.564491 0.000000 5.521371 7.079065 4.995465 5.923962 4.814323 5.797659 3.420668 5.367245 3.914341 7.194545 2.178843 6.503154 3.448532 8.070230 1.095470 7.772818 2.178071 5.135030 7.722442 2.524488 6.564472 4.351152 9.142321 0.000000 6.484559 6.589627 8.012324 6.649364 5.412760 3.906159 5.775728 3.426948 4.783712 3.449771 7.123133 2.176576 5.463481 2.177032 7.586223 1.095694 6.869595 5.986863 4.358360 7.936943 2.510554 5.124583 2.498903 8.677065 0.000000 6.484455 8.012387 6.588727 6.649512 5.412697 5.775723 3.906091 4.783731 3.426935 7.123110 3.449760 5.463460 2.176550 7.586176 2.177042 6.869576 1.095697 5.986787 7.936979 4.358399 5.124530 2.510504 8.677022 2.498909 7.552409 0.000000 2.321781 0.991641 3.303196 2.861004 3.654564 4.030559 4.989121 5.320387 5.798938 3.817593 5.755255 6.227006 7.125310 4.999350 7.086343 6.079287 7.676163 3.765225 3.101810 5.534749 7.239376 7.870332 5.303363 7.816816 7.015922 8.744493 0.000000 2.321795 3.302917 0.991639 2.861204 3.654465 4.989073 4.030260 5.798750 5.320105 5.755492 3.816942 7.125156 6.226584 7.086531 4.998641 7.676191 6.078689 3.765206 5.535345 3.100811 7.870055 7.239009 7.817095 5.302570 8.744503 7.015319 3.607764 0.000000 C13H11O3P 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 0 235.1110609999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:28P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s5;s10;s11;s12;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4849748 0.4766500 0.2642952 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= 8256 NPrTT= 42005 LenC2= 7541 LenP2D= 24929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1067.42428983182 -1067.16109449715 0.263195334675 -1067.50914340806 -0.348048910917 -1066.82302709956 0.686116308505 -1067.89717326240 -1.074146162844 -1067.90859623356 -0.011422971158 -1067.91407431921 -0.005478085647 -1067.91467364406 -0.000599324857 -1067.91470488255 -0.000031238489 -1067.91470854810 -0.000003665542 -1067.91455136226 0.000157185834 -1067.91455103908 0.000000323179 -1067.91455177903 -0.000000739945 -1067.91455201398 -0.000000234949 -1067.91455210541 -0.000000091434 -1067.91455210708 -0.000000001665 -1067.91455210731 -0.000000000230 -1067.91455210732 -0.000000000013 -1067.91455210733 -0.000000000007 -1067.91455211 19 1.063285574880e+03 -5.079369718328e+03 1.661798400050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 5.86D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 7.88D+01 2.44D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 7.74D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 3.09D-04 2.88D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.06D-07 2.72D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 1.18D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 3.52D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.400 -0.208 184.474 -0.068 -17.174 94.300 465.946 -0.431 358.311 -0.262 -64.798 196.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1828S 2018-01-17T02:41:25.000+01:00 -76.50182 -18.79803 -18.79803 -18.74945 -9.95184 -9.92654 -9.92653 -9.92188 -9.92172 -9.91387 -9.91385 -9.91337 -9.91336 -9.91239 -9.91238 -9.91206 -9.91205 -6.47242 -4.68956 -4.68912 -4.68659 -0.97342 -0.93803 -0.88010 -0.82247 -0.77493 -0.74128 -0.70677 -0.68136 -0.65546 -0.65509 -0.59359 -0.57534 -0.53660 -0.52900 -0.52624 -0.49267 -0.47137 -0.44882 -0.44577 -0.43752 -0.41211 -0.40115 -0.39984 -0.38877 -0.38288 -0.37497 -0.37000 -0.35228 -0.34889 -0.32700 -0.32320 -0.32199 -0.31747 -0.30229 -0.30217 -0.29564 -0.28087 -0.26109 -0.24838 -0.24283 -0.23330 -0.22614 -0.20389 -0.07409 -0.06464 -0.03822 -0.03064 -0.00979 0.00618 0.01460 0.05972 0.06471 0.06979 0.09278 0.09285 0.10642 0.11758 0.12663 0.12726 0.12903 0.14414 0.14638 0.16070 0.16538 0.17511 0.17575 0.20346 0.20791 0.22246 0.23338 0.24498 0.25576 0.26433 0.26490 0.28138 0.28480 0.29130 0.29271 0.31266 0.32039 0.32537 0.33048 0.34693 0.34879 0.35605 0.36210 0.36562 0.36653 0.37569 0.38808 0.38825 0.39064 0.40055 0.40913 0.41795 0.42187 0.42778 0.44136 0.44238 0.44803 0.46289 0.46397 0.48683 0.49888 0.50470 0.51893 0.54285 0.54742 0.56528 0.58807 0.58880 0.59815 0.59882 0.60632 0.62327 0.63825 0.64678 0.65896 0.67812 0.68263 0.70102 0.72140 0.74871 0.77331 0.78144 0.78910 0.79549 0.81874 0.82081 0.83779 0.85584 0.86069 0.92095 0.92889 0.95077 0.95496 0.98497 0.98518 0.99670 0.99751 1.01107 1.02740 1.05631 1.12993 1.15273 1.16463 1.18333 1.20647 1.21284 1.25553 1.28886 1.33985 1.36899 1.41487 1.44330 1.47442 1.50820 1.67764 4.64287 4.67230 4.70959 6.19683 22.28337 22.44392 22.51782 22.57055 22.58764 22.61171 22.64645 22.66481 22.70046 22.70836 22.73265 22.78252 22.80578 41.39669 41.45934 41.51081 166.54974 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 P O O O C C C C C C C C C C C C C H H H H H H H H H H H 1.230763 -0.670287 -0.670311 -0.605544 -0.832592 0.309850 0.309678 0.170343 0.170366 -0.396837 -0.396751 -0.391911 -0.391899 -0.235085 -0.235127 -0.228436 -0.228416 0.346032 0.283036 0.283096 0.242617 0.242612 0.228834 0.228840 0.228438 0.228429 0.390134 0.390130 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 P O O O C C C C C C C C C C C C C 1.230763 -0.280154 -0.280181 -0.605544 -0.486560 0.309850 0.309678 0.170343 0.170366 -0.113801 -0.113655 -0.149294 -0.149287 -0.006251 -0.006287 0.000002 0.000013 0.00000 -2.19900060e-04 -3.70404163e-02 -3.71736572e-01 2.36399571e+02 -2.08492154e-01 1.84473667e+02 -6.83414972e-02 -1.71736459e+01 9.42998968e+01 -9.7338 -0.0020 -0.0015 -0.0009 5.6627 9.3463 24.2382 60.3663 92.1241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8834 60.3639 92.1188 99.2431 105.4750 152.3481 176.0787 196.0165 243.9765 244.5751 280.8721 291.3255 339.0309 347.6561 377.5680 409.6117 428.9432 444.0340 473.2345 506.8285 565.5254 582.8240 618.0249 634.4384 651.8228 694.1726 709.2414 741.6039 748.8557 751.8101 781.9495 796.4990 831.2362 870.7875 885.6239 889.9622 958.6360 959.3353 981.5437 991.3333 992.0644 993.0756 995.8011 1021.6717 1031.1795 1079.1851 1094.0512 1107.3561 1123.0279 1170.3862 1170.5271 1182.3115 1194.7239 1194.9863 1245.3070 1293.7521 1305.5816 1377.9682 1403.6286 1439.5326 1445.0939 1466.8866 1483.9895 1591.9350 1592.1381 1617.7760 1621.2765 3017.9387 3127.4809 3128.4798 3139.7004 3141.1875 3153.8451 3154.6112 3167.2538 3167.8694 3582.2224 3585.2043 5.2999 5.5579 3.3707 4.9172 3.3260 3.5479 8.6958 5.5997 6.0822 2.3927 4.0822 3.6518 5.8590 1.2057 5.7070 5.5541 3.4327 3.0369 4.8088 4.9231 3.5809 5.1011 6.8670 8.1175 5.0896 5.8793 8.3370 5.3159 1.7760 1.8932 2.0133 2.1101 3.6456 4.6301 1.3723 1.5837 1.3850 1.4105 2.1102 1.3602 1.1921 1.3214 5.2006 2.2238 2.0038 2.2137 2.1615 1.6758 1.2738 1.1493 1.1523 1.3593 2.2389 2.0825 1.9394 1.4933 1.9366 8.9903 3.6409 2.2366 2.8442 2.6520 3.9493 6.5058 7.1310 7.4768 7.1125 1.0837 1.0857 1.0856 1.0903 1.0904 1.0949 1.0951 1.0998 1.0999 1.0658 1.0662 0.0018 0.0119 0.0169 0.0285 0.0218 0.0485 0.1588 0.1268 0.2133 0.0843 0.1897 0.1826 0.3968 0.0859 0.4793 0.5490 0.3721 0.3528 0.6345 0.7451 0.6748 1.0209 1.5454 1.9251 1.2741 1.6692 2.4709 1.7226 0.5868 0.6305 0.7253 0.7887 1.4841 2.0685 0.6341 0.7391 0.7499 0.7648 1.1978 0.7876 0.6913 0.7678 3.0384 1.3676 1.2554 1.5190 1.5243 1.2107 0.9465 0.9276 0.9302 1.1195 1.8829 1.7521 1.7720 1.4726 1.9449 10.0578 4.2264 2.7308 3.4995 3.3621 5.1243 9.7141 10.6503 11.5293 11.0150 5.8154 6.2565 6.2600 6.3323 6.3389 6.4167 6.4206 6.5005 6.5034 8.0582 8.0746 1.9770 0.7184 1.5643 2.6769 6.6948 0.0620 3.7694 6.0269 22.9523 15.8642 31.4116 9.2538 44.2708 187.1411 44.8995 2.5785 15.1487 0.0117 21.0552 0.6337 0.0340 1.1119 4.5458 68.7631 53.7880 82.6995 212.1418 7.5666 12.0294 119.1508 45.6601 0.2249 0.1778 11.1933 1.3464 0.1236 3.6001 0.0243 0.8770 0.0067 34.5541 0.0376 0.9285 3.4020 11.3167 137.0890 5.2971 0.0068 4.1938 0.2743 0.0118 11.2483 2.8173 1.3609 2.1066 0.7016 1.2570 2.5530 1.4964 27.3935 20.1500 9.5389 1.6564 2.5896 0.0031 3.3898 0.5788 0.5385 3.2120 0.2462 12.0377 6.8919 5.3095 32.1264 45.8539 3.9165 56.6497 54.6181 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 -0.13 -0.04 0.26 -0.13 0.04 -0.26 0.28 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.06 -0.02 0.00 -0.04 -0.02 0.00 0.04 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