Gaussian 09 GINC-KIMIK2131 CBGUSER 000032966 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4896.inp" -scrdir="/scratch/" chk=000032966.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 30 13 31 5 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 1.4214 0.9724 1.4213 0.9724 1.2369 1.3192 1.4583 1.4723 1.5276 1.0991 1.1009 1.5276 1.0983 1.0992 1.5278 1.0976 1.0967 1.5277 1.0976 1.0971 1.5229 1.0971 1.0972 1.523 1.0972 1.0972 1.0948 1.0944 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 5 5 6 3 4 4 4 8 8 14 4 4 4 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 1 1 1 10 10 26 2 2 2 11 11 28 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 31 6 7 7 4 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 107.5279 107.5258 112.2992 113.7018 109.7307 111.5042 110.329 112.0512 111.1603 111.1724 106.5169 105.3753 110.3381 110.818 111.5052 106.8659 111.0235 106.116 111.1927 109.6226 110.6389 109.3848 108.9582 106.9411 111.1953 109.6546 110.4129 109.483 108.9056 107.0944 111.6535 110.2702 110.2413 109.3655 109.2695 105.8697 111.6544 110.2826 110.2253 109.3706 109.264 105.873 109.8154 108.4778 107.9218 111.3845 110.8648 108.2746 109.8235 108.4808 107.9209 111.3775 110.8592 108.2772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 26 27 11 28 29 3 3 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 -60.0915 61.8496 178.9498 -60.0797 61.8597 178.9641 90.001 -144.6508 -143.5449 92.0085 -25.6073 88.9626 -35.4839 -153.0997 82.2566 -159.581 -41.6112 -151.0382 -32.8759 85.0939 -179.6356 59.2887 -58.4121 -54.6862 -175.7619 66.5372 59.6081 -61.4675 -179.1684 -179.632 59.1459 -58.6267 59.8078 -61.4143 -179.1869 -55.4863 -176.7083 65.519 -178.2819 59.9186 -56.6248 -57.0669 -178.8663 64.5902 59.5155 -62.284 -178.8275 -178.2758 59.9091 -56.6362 -56.9534 -178.7685 64.6862 59.8382 -61.9769 -178.5221 -179.1785 60.6302 -60.0099 -56.8585 -177.0498 62.3101 58.6044 -61.5869 177.7731 -179.1745 60.6296 -60.0053 -56.8347 -177.0307 62.3345 58.6319 -61.564 177.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5786 LenP2D= 18957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00200 0.00373 0.00401 0.00414 0.00458 0.00462 0.00768 0.00910 0.01404 0.01411 0.03620 0.03632 0.03650 0.03756 0.03962 0.04587 0.04841 0.04858 0.04892 0.04897 0.04902 0.04968 0.05084 0.05351 0.05574 0.05782 0.05894 0.08112 0.08155 0.08289 0.08332 0.09624 0.09934 0.11774 0.11836 0.12010 0.12122 0.12162 0.12264 0.12900 0.13164 0.13980 0.13987 0.16006 0.16408 0.21212 0.21636 0.21879 0.21970 0.22050 0.22171 0.22700 0.23692 0.24357 0.26510 0.29569 0.29768 0.29846 0.29938 0.30084 0.30611 0.33173 0.33665 0.33789 0.33885 0.33962 0.33987 0.33999 0.34001 0.34011 0.34035 0.34109 0.34244 0.34262 0.34313 0.34361 0.34484 0.36236 0.37069 0.41963 0.42260 0.44525 0.52845 0.52886 0.54368 0.88196 RFO step: Lambda=-8.41672973D-08. 1 2 3 0.00231618 0.00000320 0.00000000 0.00000240 0.00000023 0.00000023 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 A51 A52 A53 A54 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 2.78071 1.87202 2.77877 1.87208 2.43928 2.61904 2.79624 2.78476 2.92734 2.08869 2.09259 2.92087 2.09596 2.08733 2.92002 2.08994 2.09270 2.92179 2.09534 2.09266 2.91079 2.09400 2.09842 2.91096 2.09220 2.10009 2.10101 2.08535 2.10231 2.08481 1.89986 1.90262 2.12225 2.01337 2.14675 1.99315 1.98389 1.87965 1.86820 1.93303 1.89679 1.89979 1.98668 1.90500 1.84901 1.91192 1.92377 1.88411 1.94200 1.89431 1.91653 1.92023 1.91584 1.87357 1.94430 1.91801 1.90388 1.90989 1.91789 1.86832 1.95817 1.92861 1.90770 1.89251 1.90812 1.86637 1.95886 1.92285 1.91236 1.89434 1.90796 1.86500 1.96435 1.93697 1.81738 1.92288 1.93003 1.88848 1.96537 1.93627 1.81798 1.92344 1.92873 1.88821 -1.09630 1.06783 3.09590 -1.08412 1.08097 3.10873 0.02906 3.12846 -1.40549 2.72934 0.68897 1.78157 -0.36679 -2.40715 2.01230 -2.12907 -0.10435 -1.17215 0.96967 2.99438 3.09929 0.98398 -1.05922 -1.06505 3.10283 1.05962 1.02108 -1.09422 -3.13743 -3.11413 1.04935 -0.99391 1.03104 -1.08867 -3.13194 -1.03965 3.12383 1.08056 3.12935 1.01505 -1.03426 -1.05376 3.11513 1.06581 1.00427 -1.11003 3.12384 -3.13772 1.03240 -1.01465 -1.01330 -3.12636 1.10977 1.03342 -1.07964 -3.12669 -3.09950 1.01178 -1.07506 -0.96456 -3.13647 1.05988 1.06436 -1.10754 3.08880 -3.09980 1.01122 -1.07482 -0.97042 3.14060 1.05457 1.05780 -1.11437 3.08279 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00008 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00006 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00006 0.00000 -0.00006 -0.00029 -0.00027 -0.00026 0.00012 0.00020 0.00010 0.00024 -0.00068 0.00051 0.00061 0.00081 0.00150 0.00161 0.00181 -0.00115 -0.00103 -0.00073 -0.00209 -0.00197 -0.00167 0.00038 0.00024 0.00002 0.00027 0.00013 -0.00009 0.00024 0.00009 -0.00012 -0.00058 -0.00073 -0.00059 -0.00065 -0.00080 -0.00067 -0.00108 -0.00123 -0.00110 0.00088 0.00097 0.00095 0.00113 0.00123 0.00121 0.00117 0.00126 0.00125 0.00045 0.00057 0.00055 0.00056 0.00068 0.00066 0.00051 0.00063 0.00061 0.00076 0.00075 0.00076 0.00066 0.00065 0.00067 0.00069 0.00068 0.00070 -0.00006 -0.00007 -0.00004 -0.00014 -0.00015 -0.00011 -0.00009 -0.00010 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00024 -0.00005 0.00003 -0.00012 0.00003 0.00000 0.00004 -0.00004 0.00007 0.00004 -0.00002 0.00007 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00005 0.00012 -0.00015 0.00012 -0.00006 0.00000 0.00018 -0.00019 0.00013 -0.00006 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-0.00137 -0.00107 0.00149 0.00169 0.00160 0.00181 0.00200 0.00191 0.00184 0.00204 0.00194 0.00038 0.00049 0.00042 0.00050 0.00060 0.00054 0.00044 0.00055 0.00048 0.00162 0.00160 0.00166 0.00144 0.00142 0.00148 0.00151 0.00149 0.00156 0.00007 0.00004 0.00013 0.00001 -0.00001 0.00007 0.00004 0.00002 0.00010 2.78068 1.87200 2.77873 1.87207 2.43929 2.61866 2.79634 2.78469 2.92711 2.08875 2.09265 2.92098 2.09588 2.08736 2.92016 2.08988 2.09274 2.92172 2.09538 2.09266 2.91080 2.09400 2.09842 2.91094 2.09222 2.10010 2.10100 2.08536 2.10232 2.08484 1.89992 1.90266 2.12228 2.01339 2.14667 1.99314 1.98410 1.87951 1.86826 1.93271 1.89710 1.89968 1.98627 1.90494 1.84923 1.91201 1.92374 1.88433 1.94188 1.89459 1.91641 1.92028 1.91566 1.87365 1.94459 1.91792 1.90365 1.90995 1.91794 1.86823 1.95811 1.92855 1.90777 1.89242 1.90819 1.86644 1.95873 1.92289 1.91241 1.89430 1.90803 1.86501 1.96437 1.93698 1.81744 1.92286 1.92997 1.88847 1.96539 1.93626 1.81805 1.92347 1.92868 1.88815 -1.09700 1.06713 3.09523 -1.08380 1.08135 3.10906 0.02921 3.12810 -1.40467 2.73053 0.69034 1.78293 -0.36505 -2.40524 2.01016 -2.13142 -0.10636 -1.17480 0.96681 2.99187 3.10032 0.98483 -1.05857 -1.06430 3.10340 1.05999 1.02169 -1.09379 -3.13720 -3.11528 1.04800 -0.99497 1.03019 -1.08972 -3.13269 -1.04081 3.12246 1.07949 3.13085 1.01675 -1.03267 -1.05195 3.11713 1.06772 1.00611 -1.10799 3.12578 -3.13734 1.03289 -1.01423 -1.01280 -3.12576 1.11031 1.03387 -1.07909 -3.12621 -3.09788 1.01337 -1.07340 -0.96312 -3.13505 1.06136 1.06588 -1.10605 3.09036 -3.09974 1.01126 -1.07468 -0.97041 3.14059 1.05464 1.05784 -1.11435 3.08289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.008300 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.465558e-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 1 1 2 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 30 13 31 5 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 1.4715 0.9906 1.4705 0.9907 1.2908 1.3859 1.4797 1.4736 1.5491 1.1053 1.1074 1.5457 1.1091 1.1046 1.5452 1.1059 1.1074 1.5461 1.1088 1.1074 1.5403 1.1081 1.1104 1.5404 1.1071 1.1113 1.1118 1.1035 1.1125 1.1032 -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 = -0.0001|-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 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 12 13 5 5 6 3 4 4 4 8 8 14 4 4 4 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 1 1 1 10 10 26 2 2 2 11 11 28 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 31 6 7 7 4 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 108.8539 109.012 121.5959 115.3574 122.9999 114.1988 113.6687 107.6962 107.04 110.7546 108.6778 108.8501 113.8284 109.1486 105.9402 109.545 110.2237 107.9516 111.2683 108.5358 109.8092 110.0211 109.7693 107.3475 111.4002 109.8939 109.0841 109.4288 109.887 107.0469 112.1946 110.5014 109.3029 108.4328 109.3274 106.9349 112.2343 110.1711 109.5703 108.5376 109.3181 106.8564 112.5489 110.9799 104.1282 110.1729 110.5827 108.202 112.6072 110.9401 104.1629 110.205 110.5081 108.1865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 30 31 31 31 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 26 27 11 28 29 3 3 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 -62.8134 61.1823 177.3819 -62.1158 61.935 178.117 1.6652 179.2477 -80.5284 156.3798 39.4753 102.0766 -21.0153 -137.9198 115.2962 -121.9865 -5.9791 -67.1591 55.5582 171.5656 177.5761 56.3779 -60.689 -61.023 177.7788 60.7119 58.5038 -62.6944 -179.7613 -178.4262 60.1235 -56.947 59.0741 -62.3762 -179.4468 -59.5675 178.9822 61.9116 179.2988 58.1583 -59.259 -60.3759 178.4836 61.0663 57.5407 -63.5998 178.9829 -179.7782 59.1521 -58.1354 -58.0577 -179.1274 63.5852 59.2108 -61.8589 -179.1464 -177.5883 57.9706 -61.5964 -55.2653 -179.7065 60.7266 60.9835 -63.4576 176.9755 -177.6055 57.9385 -61.5824 -55.6009 179.9432 60.4223 60.6075 -63.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.687226 0.000000 7.322006 7.438894 0.000000 6.177738 6.190182 2.113342 0.000000 7.140613 6.705538 1.236869 1.319153 0.000000 4.930760 7.259867 2.924851 1.458345 2.308001 0.000000 6.756213 4.930816 3.355960 1.472262 2.338613 2.396670 0.000000 3.768208 7.540183 3.869151 2.451190 3.542905 1.527625 3.175102 0.000000 7.775951 3.768168 3.802350 2.462618 3.076181 3.688424 1.527607 4.170532 0.000000 2.409862 8.833394 5.056292 3.805978 4.755727 2.520960 4.477799 1.527798 5.610820 0.000000 8.644872 2.409962 5.265048 3.818865 4.424114 4.867742 2.520917 5.288915 1.527715 6.609020 0.000000 1.421435 9.435977 6.181056 4.974956 6.012948 3.878477 5.558685 2.523996 6.467396 1.522925 7.392321 0.000000 9.771876 1.421304 6.119214 4.986464 5.483268 6.153907 3.878533 6.440512 2.524026 7.825037 1.523029 8.460384 0.000000 5.049755 7.283277 3.739167 2.130301 2.870279 1.099054 2.503320 2.180446 3.992688 2.743471 4.910049 4.180755 6.331352 0.000000 5.006815 8.223759 2.720749 2.120839 2.415757 1.100933 3.323855 2.121784 4.557777 2.710719 5.823458 4.110677 7.071063 1.749744 0.000000 6.108176 5.013943 4.209400 2.126756 3.250036 2.473232 1.098274 2.846441 2.124457 3.994600 2.716801 4.950269 4.116877 2.375944 3.550223 0.000000 7.376179 5.053932 3.731384 2.135929 2.538500 2.880158 1.099168 3.948035 2.178649 5.075366 2.747268 6.291283 4.182543 2.641793 3.666606 1.756293 0.000000 4.056223 7.818362 3.609888 2.696048 3.632434 2.159771 3.662436 1.097625 4.371103 2.156883 5.639207 2.739423 6.610958 3.080801 2.453810 3.533235 4.550750 0.000000 4.053112 6.776456 4.449531 2.704361 3.979153 2.171986 2.927205 1.096728 3.741670 2.150743 4.652949 2.751893 5.764170 2.570511 3.048644 2.309453 3.794539 1.763275 0.000000 7.405266 4.057196 3.962184 2.703935 3.502861 3.818713 2.160125 3.915695 1.097574 5.394323 2.158028 6.032530 2.740052 4.319790 4.688415 2.457953 3.080213 3.918724 3.397013 0.000000 8.522252 4.053962 3.416548 2.711251 2.842404 4.123523 2.169403 4.799934 1.097106 6.275001 2.150274 7.205489 2.753839 4.519189 4.804796 3.048123 2.558651 4.860519 4.560771 1.765284 0.000000 2.637472 8.801833 5.591346 4.112959 5.072464 2.769583 4.517748 2.167750 5.785474 1.097084 6.599668 2.151961 7.919653 2.537503 3.080950 3.900690 4.936431 3.069982 2.503715 5.721578 6.522615 0.000000 2.649541 9.626212 4.944071 4.099052 4.793888 2.743192 5.015877 2.167487 6.208843 1.097221 7.324690 2.150833 8.556498 3.026912 2.472073 4.720245 5.523020 2.525437 3.065156 6.050068 6.732993 1.750947 0.000000 9.181820 2.637565 5.491933 4.126326 4.521847 5.146069 2.769689 5.814758 2.167889 7.065317 1.097158 7.997072 2.152171 5.017271 6.041955 3.086094 2.541246 6.270091 5.277716 3.070930 2.501241 6.939975 7.712962 0.000000 8.147083 2.649848 5.845799 4.112152 4.954634 4.890657 2.743008 5.101962 2.167232 6.284874 1.097250 6.953552 2.150875 4.814552 5.936685 2.479589 3.035309 5.572784 4.305413 2.527204 3.064785 6.174844 7.113174 1.751068 0.000000 2.050711 9.710636 6.054368 5.139742 6.099989 4.200289 5.893811 2.795557 6.647332 2.175703 7.695852 1.094776 8.642573 4.740135 4.313590 5.418597 6.724195 2.558972 3.129681 6.087191 7.292976 3.072972 2.514905 8.379623 7.354848 0.000000 2.043423 8.868695 6.588181 5.137580 6.311658 4.206385 5.456484 2.782676 6.233361 2.168927 6.985332 1.094400 7.989122 4.429677 4.684592 4.698196 6.232102 3.091117 2.558599 5.740834 7.081757 2.513124 3.067587 7.650517 6.425062 1.774159 0.000000 9.496754 2.050595 6.269840 5.149904 5.778145 6.265645 4.200180 6.307723 2.795480 7.695101 2.175667 8.152983 1.094722 6.568446 7.192026 4.319616 4.741948 6.356028 5.570166 2.559626 3.133235 7.891379 8.469833 3.073046 2.514653 8.244302 7.625687 0.000000 10.399284 2.043274 5.921326 5.147695 5.392195 6.457104 4.206350 6.892468 2.782598 8.341748 2.168923 9.060172 1.094367 6.709516 7.267086 4.689481 4.427979 6.970197 6.350740 3.090659 2.560483 8.501273 8.973956 2.513390 3.067568 9.170367 8.687084 1.774118 0.000000 0.972418 11.239246 7.199407 6.290858 7.112889 4.984553 7.038626 3.979545 8.122123 2.561858 9.100534 1.949012 10.258202 5.150073 4.844550 6.509495 7.615627 4.177331 4.494118 7.792127 8.777980 2.893387 2.375906 9.594005 8.692185 2.297462 2.842851 10.020001 10.810734 0.000000 10.285599 0.972443 7.765877 6.303688 6.980674 7.224215 4.984518 7.371573 3.979463 8.570731 2.561847 9.083503 1.948889 7.181915 8.247283 4.852227 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85955 0.94459 0.88928 1.02818 1.13008 1.30908 0.26048 0.35993 0.50294 1.13228 0.85955 0.94475 0.88957 1.15073 1.03733 1.27890 0.41284 0.23605 0.47363 1.13269 0.85890 0.99220 0.90949 0.99607 1.29687 1.02019 0.33960 0.39614 0.24909 1.15935 0.83061 0.85407 0.70326 0.94411 0.91532 1.19426 0.09479 -0.05211 0.37873 1.16022 0.82974 0.94793 0.85872 0.88881 0.89047 0.98981 0.21678 0.05890 0.13071 1.17428 0.81415 0.73603 0.62831 0.79525 0.94296 0.91694 0.05637 0.21271 0.16767 1.17429 0.81412 0.73615 0.62488 0.86051 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1.6370 -7.6015 9.6861 -5991.4483 -1283.9979 -237.9299 -159.4808 -18.4702 -169.6810 -8.5355 -4.1785 5.4072 -1190.5432 -849.2934 -250.8657 1.6068 -12.0738 2.4609 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 0 172.0972 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.052849 0.000000 6.566702 8.349831 0.000000 6.359071 6.354125 2.248027 0.000000 7.040164 7.191585 1.290811 1.385934 0.000000 5.058794 7.037833 2.691811 1.479709 2.501851 0.000000 7.304501 5.059095 3.574615 1.473633 2.416969 2.595447 0.000000 3.873763 7.268209 3.215846 2.535659 3.294113 1.549080 3.564872 0.000000 7.095331 3.874688 4.569637 2.530031 3.510809 3.257312 1.545659 3.647644 0.000000 2.505236 8.345905 4.337801 3.888336 4.654485 2.554179 4.897773 1.545206 4.948434 0.000000 8.431044 2.505312 5.935392 3.884195 4.762925 4.683842 2.554138 5.159204 1.546147 6.376792 0.000000 1.471486 8.916682 5.347994 5.095133 5.738604 3.932668 6.045164 2.560951 5.810938 1.540326 7.204941 0.000000 8.654129 1.470460 7.071054 5.091016 5.982428 5.696159 3.931959 5.823413 2.562398 6.920453 1.540411 7.478475 0.000000 5.208177 6.690795 3.718660 2.098925 3.352749 1.105289 2.657435 2.198816 3.197160 2.820640 4.431287 4.248283 5.421894 0.000000 5.178790 8.075868 2.409381 2.091909 2.643402 1.107350 3.374332 2.173605 4.280628 2.769098 5.670141 4.207862 6.762523 1.799662 0.000000 7.584980 5.195544 4.217227 2.115193 3.156944 2.855594 1.109134 4.065107 2.183185 5.177872 2.788003 6.457749 4.221218 2.528301 3.517213 0.000000 8.243129 5.192267 3.666167 2.070198 2.381197 3.456443 1.104566 4.411796 2.188491 5.824024 2.800602 6.933230 4.235870 3.671890 4.068824 1.790373 0.000000 4.193066 7.788232 2.680896 2.754250 3.031690 2.170717 3.954132 1.105948 4.121092 2.186535 5.663690 2.815542 6.336770 3.096527 2.505408 4.639590 4.590103 0.000000 4.149777 6.392114 3.920331 2.807490 3.707639 2.188310 3.426436 1.107407 3.040993 2.184391 4.484173 2.789779 4.929944 2.542486 3.092845 4.003786 4.307182 1.783204 0.000000 6.257910 4.172400 4.868324 2.801052 4.003616 2.988681 2.187439 3.169870 1.108808 4.245722 2.181868 5.067312 2.790729 2.713931 4.081807 2.536047 3.103940 3.875290 2.441344 0.000000 7.044875 4.161517 4.401603 2.763851 3.425239 3.564717 2.175923 3.606128 1.107389 5.015238 2.186717 5.665383 2.806434 3.796575 4.563613 3.093247 2.527875 3.821262 2.915648 1.782045 0.000000 2.711246 8.107120 5.053440 4.192964 5.188996 2.793970 4.971788 2.194287 4.954738 1.108096 6.243628 2.163297 6.746293 2.606425 3.106685 5.042928 5.997757 3.107784 2.554924 4.098173 5.227859 0.000000 2.770331 9.236482 4.161251 4.155343 4.724401 2.785167 5.346515 2.180624 5.672448 1.110435 7.129831 2.176663 7.820828 3.161376 2.538158 5.565713 6.199793 2.524412 3.098064 5.076285 5.765839 1.782632 0.000000 9.272779 2.715633 6.017581 4.169074 4.769526 5.231449 2.797647 5.796096 2.190179 7.131720 1.107144 7.981608 2.164038 5.121851 6.132845 3.133777 2.588820 6.146051 5.202729 3.101875 2.540636 7.103850 7.811956 0.000000 8.686614 2.768113 6.343306 4.170656 5.176243 4.837453 2.781838 5.524153 2.185570 6.603618 1.111321 7.565034 2.177276 4.360661 5.759915 2.554013 3.127759 6.167997 4.948057 2.539111 3.103052 6.310562 7.303764 1.781674 0.000000 2.138433 9.343443 5.074369 5.231923 5.619088 4.241884 6.303003 2.799927 6.127638 2.188578 7.581653 1.111805 7.882122 4.798961 4.421874 6.857950 7.069838 2.598495 3.116656 5.540671 5.807459 3.091914 2.541579 8.248941 8.058560 0.000000 2.043466 8.249902 5.849890 5.279622 6.037677 4.256726 6.005955 2.831631 5.492880 2.187582 6.775481 1.103522 6.840510 4.453110 4.774730 6.450211 6.914265 3.199266 2.608422 4.679521 5.305931 2.510487 3.098055 7.605238 7.183736 1.794536 0.000000 7.983375 2.137566 7.275256 5.240207 6.292744 5.555301 4.236471 5.542069 2.801880 6.441265 2.189579 6.918317 1.112493 5.161051 6.647018 4.426308 4.784045 6.184360 4.588614 2.570190 3.140712 6.149734 7.405159 3.093022 2.545440 7.436398 6.206651 0.000000 8.674060 2.042853 7.018218 5.262127 5.981893 5.934192 4.259086 5.859379 2.831689 7.030630 2.186494 7.428250 1.103236 5.848276 7.002491 4.789807 4.451556 6.208601 4.914414 3.166062 2.624904 7.008241 7.951939 2.508435 3.097780 7.699306 6.750663 1.794688 0.000000 0.990628 10.748996 6.480592 6.532801 7.103449 5.189421 7.608530 4.145574 7.586779 2.712787 8.979490 2.022064 9.334608 5.407886 5.095819 7.859483 8.512954 4.360218 4.646401 6.809164 7.557456 3.022017 2.561530 9.776854 9.203790 2.411023 2.876814 8.716694 9.373802 0.000000 10.247934 0.990660 8.638861 6.534748 7.467003 7.147206 5.183426 7.515023 4.145439 8.510914 2.709882 9.183125 2.023058 6.663704 8.153583 5.106059 5.378601 8.136682 6.695783 4.348239 4.656435 8.159458 9.370555 3.020794 2.555430 9.699652 8.551073 2.416740 2.877623 10.923603 0.000000 0.7659806 0.2854083 0.2175568 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5821 LenP2D= 19056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.06D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -649.511511294837 -649.515367662544 -0.003856367707 -646.898748058186 2.616619604358 -649.593003827557 -2.694255769371 -649.697465357162 -0.104461529605 -649.701642128573 -0.004176771411 -649.821468706711 -0.119826578139 -649.838695001144 -0.017226294433 -649.841132246940 -0.002437245796 -649.841562332008 -0.000430085068 -649.841678872285 -0.000116540277 -649.841726802890 -0.000047930605 -649.841766311263 -0.000039508373 -649.841770527812 -0.000004216549 -649.841711488569 0.000059039243 -649.841711613501 -0.000000124932 -649.841711599494 0.000000014008 -649.841711615090 -0.000000015596 -649.841711622439 -0.000000007349 -649.841711622547 -0.000000000108 -649.841711622556 -0.000000000010 -649.841711622580 -0.000000000023 -649.841711623 22 6.480198629515e+02 -3.133932946932e+03 1.028602560262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41373427e-01 -7.79574598e-01 -3.57334993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 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 1 -0.020455430 -0.024731463 -0.010839367 0.032585473 -0.003844366 -0.008356134 -0.031658722 0.047513315 0.035877179 -0.016745293 -0.096544184 -0.016810705 0.069764408 0.059548448 -0.028198862 -0.037296905 -0.005157769 0.020028781 0.013652998 -0.002494773 0.001880160 -0.005892208 -0.000388614 -0.005269118 0.003011456 -0.000155702 -0.004094026 0.007377177 -0.001770581 0.002862492 -0.003455673 0.006452303 0.003655505 0.011191140 0.006381073 0.001884342 -0.011252947 0.006476043 0.002240572 0.004332051 -0.003515247 -0.007133621 0.002112313 0.005972369 0.001836181 -0.008515532 -0.000664996 0.000260238 0.003701831 0.006284924 -0.006113338 0.002398441 0.003537896 0.004657689 0.004990933 -0.005505433 0.000492066 -0.004087780 -0.000672835 0.005465294 0.001286599 0.006428855 0.001692219 -0.000425932 -0.004739590 -0.005871102 -0.004661747 0.008063376 0.000987223 0.004441155 0.003182549 -0.004464066 -0.004589839 -0.008607204 -0.001394275 0.006165663 0.004860268 0.011964871 0.000803660 -0.006140563 -0.001201996 -0.008528916 0.000606422 0.011601761 0.004759701 0.003782557 -0.000002638 -0.011954284 0.010822672 -0.002106134 -0.003053790 -0.014979752 -0.005531189 0.096544184 0.018049939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.914854051803 -649.914962800801 -0.000108748998 -649.914957209075 0.000005591726 -649.914963601080 -0.000006392005 -649.914925947617 0.000037653463 -649.914925301395 0.000000646222 -649.914926118578 -0.000000817183 -649.914926137099 -0.000000018521 -649.914926166803 -0.000000029703 -649.914926168118 -0.000000001316 -649.914926168222 -0.000000000103 -649.914926168232 -0.000000000010 -649.914926168 12 6.468668492970e+02 -3.118622888137e+03 1.021771418341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771243 -18.765163 -18.760638 -14.105713 -14.068846 -9.954645 -9.953100 -9.950564 -9.947796 -9.920763 -9.914067 -9.912794 -9.907808 -1.034388 -0.931162 -0.926284 -0.880167 -0.745568 -0.737351 -0.683142 -0.678075 -0.613796 -0.596489 -0.553043 -0.544631 -0.519761 -0.469856 -0.462860 -0.457364 -0.450064 -0.429296 -0.428693 -0.418366 -0.393943 -0.385385 -0.379194 -0.370384 -0.362816 -0.355493 -0.341562 -0.336537 -0.328609 -0.320379 -0.314894 -0.309822 -0.302381 -0.280524 -0.275866 -0.231639 -0.223664 -0.218977 -0.183502 -0.088684 0.030505 0.035863 0.060673 0.062159 0.071957 0.074781 0.090454 0.096065 0.104435 0.106353 0.120094 0.123251 0.132376 0.138965 0.143840 0.151706 0.157819 0.162468 0.164773 0.174769 0.177899 0.191580 0.195521 0.203902 0.208876 0.212191 0.214767 0.221183 0.228045 0.242279 0.252086 0.274958 0.279994 0.285652 0.286183 0.291420 0.307007 0.312839 0.320887 0.342510 0.361188 0.366095 0.391469 0.398906 0.405350 0.407632 0.420159 0.427784 0.437780 0.446190 0.461853 0.466992 0.486637 0.526260 0.532386 0.558302 0.582193 0.647372 0.661507 0.679701 0.701659 0.713120 0.728184 0.763704 0.777798 0.802084 0.821040 0.835147 0.838190 0.842716 0.856695 0.883142 0.927288 0.930941 0.955061 0.967599 0.972670 0.981200 0.990422 1.015608 1.024817 1.030811 1.065028 1.085688 1.112315 1.117692 1.136829 1.141171 1.153648 1.170982 1.186082 1.241613 1.269092 1.283958 1.351690 1.432845 1.469398 1.631196 1.635748 1.657673 22.433064 22.469461 22.539367 22.559709 22.603717 22.623724 22.643695 22.661175 31.316559 31.455358 41.475481 41.479852 41.491335 29.117505 29.119095 29.119148 22.049521 22.045248 15.957932 15.960162 15.958060 15.960141 15.957804 15.957332 15.957762 15.957461 2.425714 2.543237 2.543924 2.170360 1.413803 1.517397 1.690923 1.702401 1.772126 1.622757 1.348778 1.339126 1.600880 1.288689 1.188785 1.587190 1.407857 1.411604 1.387387 1.405208 1.380187 1.330152 1.332650 1.371227 1.396232 1.533814 1.318350 1.428811 1.244094 1.396056 1.653619 1.358613 1.147955 1.993098 1.982963 2.139445 2.222036 2.207811 2.510996 2.497035 1.430734 1.435434 1.123675 1.066607 1.494922 1.738204 1.441117 1.192665 1.791024 1.266552 1.384980 1.511104 1.278526 1.327863 1.433780 1.374379 1.579370 1.207620 1.486574 1.371979 1.341208 1.374219 1.744821 1.636044 1.710435 1.620155 1.638144 1.631117 1.446312 1.510912 1.806200 1.587379 1.581165 1.214814 1.503085 1.351734 1.840442 1.666153 1.720141 1.407015 1.704938 1.924542 2.264976 2.375035 2.278310 2.272305 2.009466 1.824313 2.112616 2.484961 1.999359 2.330568 2.088079 1.753208 1.965603 2.314427 2.035194 2.456549 2.431858 2.232742 2.339759 2.568985 2.509090 2.533804 2.632371 2.573266 2.515286 2.897073 3.031779 3.094468 3.021977 2.807194 2.834581 2.799901 2.989534 2.772934 3.017591 2.717015 2.880000 2.625346 2.622672 2.646610 2.785077 2.794664 2.610716 2.575516 2.670703 2.651540 2.677260 2.833076 2.816010 3.008944 2.891849 2.835114 3.597109 3.566966 2.999680 4.726819 4.610930 4.672737 57.413740 57.412856 57.401173 57.403429 57.390745 57.392416 57.375385 57.376552 80.088004 80.061298 105.851708 105.851710 105.848136 6.468668492970D+02 PT2546.800S Wed May 3 00:11:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N 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 H -0.416397 -0.415625 -0.191248 -0.022398 0.027899 -0.444663 -0.410597 -0.357654 -0.383685 -0.404034 -0.401350 -0.341331 -0.344420 0.223799 0.243354 0.212088 0.245320 0.229345 0.201497 0.213704 0.222041 0.221872 0.190562 0.229321 0.182599 0.192040 0.217768 0.189382 0.223947 0.334438 0.332425 0.00000 -9.95464 -9.95310 -9.95056 -9.94780 -9.92076 -9.91407 -9.91279 -9.90781 -1.03439 -0.93116 -0.92628 -0.88017 -0.74557 -0.73735 -0.68314 -0.67808 -0.61380 -0.59649 -0.55304 -0.54463 -0.51976 -0.46986 -0.46286 -0.45736 -0.45006 -0.42930 -0.42869 -0.41837 -0.39394 -0.38539 -0.37919 -0.37038 -0.36282 -0.35549 -0.34156 -0.33654 -0.32861 -0.32038 -0.31489 -0.30982 -0.30238 -0.28052 -0.27587 -0.23164 -0.22366 -0.21898 -0.18350 -0.08868 0.03050 0.03586 0.06067 0.06216 0.07196 0.07478 0.09045 0.09607 0.10443 0.10635 0.12009 0.12325 0.13238 0.13897 0.14384 0.15171 0.15782 0.16247 0.16477 0.17477 0.17790 0.19158 0.19552 0.20390 0.20888 0.21219 0.21477 0.22118 0.22804 0.24228 0.25209 0.27496 0.27999 0.28565 0.28618 0.29142 0.30701 0.31284 0.32089 0.34251 0.36119 0.36609 0.39147 0.39891 0.40535 0.40763 0.42016 0.42778 0.43778 0.44619 0.46185 0.46699 0.48664 0.52626 0.53239 0.55830 0.58219 0.64737 0.66151 0.67970 0.70166 0.71312 0.72818 0.76370 0.77780 0.80208 0.82104 0.83515 0.83819 0.84272 0.85669 0.88314 0.92729 0.93094 0.95506 0.96760 0.97267 0.98120 0.99042 1.01561 1.02482 1.03081 1.06503 1.08569 1.11231 1.11769 1.13683 1.14117 1.15365 1.17098 1.18608 1.24161 1.26909 1.28396 1.35169 1.43284 1.46940 1.63120 1.63575 1.65767 22.43306 22.46946 22.53937 22.55971 22.60372 22.62372 22.64369 22.66118 31.31656 31.45536 41.47548 41.47985 41.49133 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 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85948 0.94872 0.90528 1.00627 1.12946 1.29518 0.25446 0.40569 0.49914 1.13238 0.85947 0.94905 0.90540 1.04584 1.30261 1.08228 0.34654 0.49995 0.30892 1.13271 0.85895 0.98590 0.93028 0.99586 1.26783 1.03876 0.23847 0.44182 0.39574 1.15942 0.83080 0.84709 0.68642 0.96585 0.93711 1.10472 0.10985 0.05254 0.35897 1.16050 0.82960 0.96139 0.84591 1.03188 0.86347 0.78927 0.10437 0.14469 0.22799 1.17431 0.81424 0.73313 0.64037 0.83236 0.89952 0.90634 0.08988 0.17838 0.14528 1.17432 0.81422 0.73558 0.63322 0.78387 0.92882 0.92458 0.07903 0.14345 0.16854 1.17428 0.81425 0.72470 0.62031 0.87669 0.91102 0.87364 0.08118 0.14669 0.12298 1.17429 0.81426 0.72498 0.61471 0.87608 0.88414 0.90071 0.09423 0.10283 0.15865 1.17430 0.81424 0.72612 0.61094 0.87219 0.90631 0.88292 0.12865 0.14159 0.12065 1.17430 0.81422 0.72535 0.61609 0.87307 0.89434 0.89426 0.12370 0.13113 0.13839 1.17443 0.81424 0.74288 0.60968 0.77527 0.89897 0.90045 0.10919 0.18573 0.12002 1.17443 0.81425 0.74278 0.60899 0.73387 0.90156 0.93977 0.05880 0.15837 0.19244 0.51331 0.27192 0.50576 0.24314 0.51218 0.27398 0.50888 0.24396 0.51017 0.25201 0.51440 0.28503 0.51427 0.28915 0.51107 0.27046 0.51141 0.27699 0.51221 0.29158 0.51074 0.26414 0.51241 0.30218 0.51449 0.29330 0.51689 0.26733 0.51472 0.30180 0.51634 0.26192 0.49080 0.17684 0.49096 0.17766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N 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 H -0.436048 -0.432440 -0.286317 -0.052785 0.040927 -0.413812 -0.385608 -0.345740 -0.344892 -0.377923 -0.384852 -0.330874 -0.325260 0.214776 0.251096 0.213840 0.247157 0.237829 0.200569 0.196588 0.218469 0.211606 0.196216 0.225120 0.185410 0.192212 0.215778 0.183482 0.221735 0.332362 0.331377 0.00000 1.40803383e-01 -8.72611919e-01 -1.16687942e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3579 -2.2180 -2.9659 3.7208 -91.3314 -104.4415 -77.1257 -3.4953 -5.3571 5.4153 -0.3652 -13.4753 13.8405 -3.4953 -5.3571 5.4153 -82.9391 -29.9305 2.7989 59.3950 79.7982 -67.5446 13.9576 8.2913 -18.9194 10.5979 -4569.4777 -1705.9718 -340.0448 44.2520 -39.2696 78.3044 201.6098 125.4061 160.1588 -1205.2648 -783.3941 -295.6437 255.7210 14.2274 18.2910 0 -649.9149262 7.653E-9 2.362E-5 -0.27152,-10.0185497,10.2900698,-2.5986606,-3.9829001,4.0261657 C01 [X(C8H18N2O3)] 0.1408034 -0.8726119 -1.1668794 @ 0.000010169 0.000000443 -0.000018566 -0.000018324 -0.000004699 0.000011580 0.000060571 -0.000021393 -0.000016870 0.000018887 0.000016278 0.000043886 -0.000043003 -0.000057779 -0.000001808 0.000003306 0.000025530 0.000088540 -0.000066781 0.000063971 -0.000051408 0.000041282 0.000065349 -0.000027204 0.000046055 -0.000012704 0.000016662 -0.000028942 -0.000007641 -0.000026224 -0.000024015 -0.000003554 0.000000253 -0.000011364 -0.000012542 -0.000005090 0.000012265 0.000006022 -0.000000282 -0.000001633 -0.000033108 -0.000004892 -0.000003745 0.000002912 -0.000044191 0.000000861 -0.000012476 0.000009847 0.000022107 0.000012925 0.000006463 -0.000006265 -0.000020755 0.000002578 0.000013323 -0.000019407 -0.000010764 -0.000021088 -0.000004766 0.000005655 -0.000005150 0.000004255 -0.000001339 -0.000000226 -0.000011124 0.000001760 0.000005332 0.000009054 -0.000008375 0.000009321 0.000001633 0.000009467 0.000003238 0.000002391 -0.000002199 -0.000008253 0.000006954 -0.000010522 0.000005020 0.000005528 0.000004540 -0.000002911 -0.000006959 0.000009144 -0.000009198 0.000003564 0.000016219 -0.000007350 0.000000320 0.000002216 0.000006510 0.000001779 0.000000921 172.0972 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000032966 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6772.inp" -scrdir="/scratch/" chk=000032966-Freq.chk nprocshared=8 mem=31GB #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 000032966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000073 0.059980 0.021173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.312535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.0696960943 166 384 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.052848 0.000000 6.566703 8.349830 0.000000 6.359071 6.354125 2.248027 0.000000 7.040164 7.191585 1.290811 1.385934 0.000000 5.058794 7.037833 2.691811 1.479708 2.501851 0.000000 7.304501 5.059095 3.574614 1.473633 2.416969 2.595447 0.000000 3.873763 7.268209 3.215846 2.535658 3.294113 1.549080 3.564872 0.000000 7.095332 3.874688 4.569636 2.530031 3.510808 3.257312 1.545659 3.647644 0.000000 2.505236 8.345905 4.337801 3.888335 4.654485 2.554179 4.897773 1.545206 4.948434 0.000000 8.431044 2.505312 5.935391 3.884195 4.762925 4.683842 2.554139 5.159203 1.546146 6.376792 0.000000 1.471486 8.916682 5.347994 5.095132 5.738604 3.932669 6.045164 2.560951 5.810939 1.540326 7.204941 0.000000 8.654129 1.470460 7.071053 5.091016 5.982428 5.696159 3.931959 5.823413 2.562398 6.920453 1.540411 7.478475 0.000000 5.208177 6.690795 3.718661 2.098926 3.352750 1.105289 2.657435 2.198815 3.197161 2.820640 4.431287 4.248282 5.421894 0.000000 5.178790 8.075868 2.409381 2.091910 2.643402 1.107351 3.374332 2.173605 4.280629 2.769098 5.670141 4.207862 6.762524 1.799662 0.000000 7.584981 5.195543 4.217227 2.115193 3.156944 2.855593 1.109134 4.065107 2.183185 5.177872 2.788002 6.457750 4.221218 2.528301 3.517214 0.000000 8.243130 5.192267 3.666167 2.070198 2.381198 3.456443 1.104566 4.411795 2.188491 5.824024 2.800602 6.933231 4.235869 3.671890 4.068824 1.790373 0.000000 4.193066 7.788232 2.680896 2.754250 3.031690 2.170718 3.954132 1.105949 4.121092 2.186535 5.663690 2.815542 6.336770 3.096527 2.505408 4.639591 4.590103 0.000000 4.149777 6.392113 3.920331 2.807490 3.707639 2.188311 3.426436 1.107407 3.040993 2.184391 4.484173 2.789780 4.929944 2.542487 3.092845 4.003786 4.307182 1.783205 0.000000 6.257910 4.172400 4.868324 2.801051 4.003616 2.988680 2.187439 3.169870 1.108809 4.245722 2.181868 5.067312 2.790729 2.713931 4.081807 2.536047 3.103940 3.875290 2.441344 0.000000 7.044876 4.161516 4.401603 2.763851 3.425239 3.564717 2.175923 3.606128 1.107389 5.015239 2.186717 5.665384 2.806433 3.796576 4.563614 3.093248 2.527875 3.821263 2.915648 1.782045 0.000000 2.711246 8.107120 5.053441 4.192964 5.188997 2.793971 4.971789 2.194287 4.954739 1.108096 6.243628 2.163297 6.746293 2.606425 3.106686 5.042929 5.997757 3.107784 2.554924 4.098173 5.227859 0.000000 2.770332 9.236482 4.161251 4.155343 4.724401 2.785168 5.346515 2.180624 5.672449 1.110435 7.129831 2.176662 7.820828 3.161375 2.538158 5.565714 6.199794 2.524412 3.098065 5.076284 5.765839 1.782632 0.000000 9.272779 2.715632 6.017581 4.169075 4.769527 5.231450 2.797648 5.796096 2.190179 7.131721 1.107145 7.981608 2.164038 5.121852 6.132846 3.133777 2.588820 6.146051 5.202730 3.101876 2.540636 7.103851 7.811957 0.000000 8.686614 2.768113 6.343306 4.170657 5.176244 4.837453 2.781839 5.524153 2.185570 6.603619 1.111321 7.565035 2.177276 4.360662 5.759915 2.554013 3.127759 6.167998 4.948057 2.539111 3.103052 6.310562 7.303765 1.781675 0.000000 2.138434 9.343443 5.074369 5.231923 5.619088 4.241885 6.303003 2.799928 6.127639 2.188578 7.581653 1.111806 7.882123 4.798961 4.421874 6.857951 7.069838 2.598495 3.116656 5.540671 5.807460 3.091914 2.541579 8.248941 8.058561 0.000000 2.043466 8.249902 5.849890 5.279622 6.037677 4.256726 6.005954 2.831631 5.492880 2.187582 6.775480 1.103522 6.840510 4.453110 4.774730 6.450211 6.914265 3.199266 2.608422 4.679521 5.305931 2.510486 3.098055 7.605238 7.183735 1.794537 0.000000 7.983375 2.137567 7.275256 5.240207 6.292744 5.555301 4.236471 5.542069 2.801881 6.441265 2.189579 6.918317 1.112493 5.161051 6.647018 4.426308 4.784044 6.184360 4.588614 2.570190 3.140712 6.149734 7.405159 3.093022 2.545440 7.436398 6.206650 0.000000 8.674059 2.042853 7.018218 5.262127 5.981893 5.934192 4.259087 5.859378 2.831689 7.030630 2.186495 7.428250 1.103236 5.848277 7.002492 4.789807 4.451556 6.208601 4.914413 3.166063 2.624904 7.008241 7.951939 2.508436 3.097781 7.699306 6.750662 1.794688 0.000000 0.990629 10.748996 6.480593 6.532801 7.103449 5.189421 7.608530 4.145575 7.586780 2.712787 8.979490 2.022064 9.334608 5.407886 5.095819 7.859484 8.512955 4.360219 4.646401 6.809164 7.557457 3.022017 2.561530 9.776855 9.203790 2.411023 2.876815 8.716694 9.373802 0.000000 10.247934 0.990660 8.638861 6.534748 7.467003 7.147206 5.183426 7.515023 4.145439 8.510914 2.709881 9.183125 2.023058 6.663704 8.153583 5.106059 5.378601 8.136682 6.695783 4.348239 4.656434 8.159458 9.370555 3.020794 2.555430 9.699653 8.551072 2.416740 2.877624 10.923603 0.000000 C8H18N2O3 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 0 172.0972 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:9.2,13.1/rA:31OOO1NN2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8;s9;s1s10;s2s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7659805 0.2854083 0.2175568 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= 6555 NPrTT= 32712 LenC2= 5821 LenP2D= 19056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.06D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -649.581246265915 -649.657087223230 -0.075840957314 -649.611763430052 0.045323793178 -649.324412612141 0.287350817911 -649.324408532148 0.000004079993 -649.595508656195 -0.271100124047 -649.727845331236 -0.132336675041 -649.884342817624 -0.156497486389 -649.898525607371 -0.014182789746 -649.914821660953 -0.016296053583 -649.914866363191 -0.000044702238 -649.914907613945 -0.000041250754 -649.914909207276 -0.000001593331 -649.914909636499 -0.000000429222 -649.914909723584 -0.000000087085 -649.914909725696 -0.000000002112 -649.914909725934 -0.000000000239 -649.914909725953 -0.000000000018 -649.914909725961 -0.000000000008 -649.914909726 19 6.468668442194e+02 -3.118622887630e+03 1.021771437591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 4160749568 MDV= 4064575094 LenX= 4064575094 LenY= 4064547097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408300. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 1.50D+02 4.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 1.82D+02 3.82D+00. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 5.50D-01 8.34D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 1.53D-04 1.13D-03. 44 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 7.32D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 6.90D-13 8.95D-08. 1 vectors produced by pass 6 Test12= 6.18D-15 1.04D-09 XBig12= 2.36D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.106 6.713 115.644 -3.947 -6.667 92.549 210.064 31.543 198.346 -18.439 -33.207 165.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.500S Wed May 3 00:13:32 2017 -18.77124 -18.76517 -18.76063 -14.10571 -14.06886 -9.95465 -9.95311 -9.95056 -9.94779 -9.92078 -9.91408 -9.91278 -9.90779 -1.03439 -0.93116 -0.92628 -0.88017 -0.74557 -0.73735 -0.68314 -0.67808 -0.61379 -0.59649 -0.55305 -0.54463 -0.51976 -0.46986 -0.46286 -0.45736 -0.45006 -0.42930 -0.42869 -0.41836 -0.39394 -0.38538 -0.37920 -0.37038 -0.36282 -0.35549 -0.34156 -0.33653 -0.32861 -0.32037 -0.31489 -0.30982 -0.30238 -0.28053 -0.27586 -0.23164 -0.22367 -0.21897 -0.18350 -0.08868 0.03050 0.03587 0.06068 0.06216 0.07196 0.07477 0.09046 0.09606 0.10442 0.10635 0.12008 0.12326 0.13237 0.13896 0.14384 0.15171 0.15782 0.16246 0.16477 0.17476 0.17791 0.19159 0.19552 0.20389 0.20888 0.21220 0.21476 0.22118 0.22805 0.24228 0.25208 0.27496 0.27999 0.28565 0.28620 0.29140 0.30701 0.31284 0.32089 0.34250 0.36118 0.36609 0.39147 0.39891 0.40535 0.40763 0.42015 0.42778 0.43778 0.44618 0.46184 0.46700 0.48662 0.52625 0.53239 0.55829 0.58220 0.64737 0.66151 0.67971 0.70164 0.71311 0.72818 0.76370 0.77780 0.80206 0.82102 0.83514 0.83818 0.84271 0.85670 0.88316 0.92728 0.93094 0.95506 0.96760 0.97266 0.98120 0.99043 1.01561 1.02482 1.03081 1.06503 1.08569 1.11231 1.11769 1.13683 1.14117 1.15365 1.17099 1.18609 1.24162 1.26910 1.28397 1.35169 1.43284 1.46940 1.63120 1.63575 1.65767 22.43306 22.46947 22.53936 22.55971 22.60371 22.62373 22.64369 22.66118 31.31656 31.45534 41.47548 41.47985 41.49134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N 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 H -0.436051 -0.432428 -0.286318 -0.052918 0.040987 -0.413561 -0.385746 -0.345685 -0.344975 -0.377847 -0.384944 -0.330886 -0.325295 0.214711 0.251048 0.213887 0.247193 0.237811 0.200554 0.196627 0.218512 0.211569 0.196178 0.225150 0.185448 0.192204 0.215763 0.183505 0.221766 0.332359 0.331382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.103693 -0.101047 -0.286318 -0.052918 0.040987 0.052198 0.075334 0.092680 0.070164 0.029901 0.025654 0.077082 0.079975 0.00000 -2.80014954e-01 -5.19284946e-01 1.33977633e+00 1.37105820e+02 6.71345546e+00 1.15644259e+02 -3.94677055e+00 -6.66676887e+00 9.25494055e+01 -19.4127 -12.4150 -1.4133 -0.0003 0.0001 0.0008 22.7840 29.2188 45.1031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2602 26.3402 45.0031 52.4942 65.8999 98.4502 104.3110 109.2646 131.8967 143.3807 158.9550 238.3019 278.1864 286.3729 313.7296 326.1027 341.0385 346.1592 401.2759 407.5485 477.1642 527.0823 674.1203 741.3793 751.3801 788.9589 796.7475 842.1123 906.9457 909.3644 950.3776 953.8311 1003.9782 1026.6859 1036.7261 1041.4662 1047.6277 1062.9395 1067.0684 1085.4051 1103.2861 1123.3005 1201.8609 1220.4407 1242.2476 1248.0797 1263.6431 1273.9138 1285.9666 1287.1125 1300.0226 1314.6956 1318.8001 1330.4019 1343.1109 1348.7537 1353.5514 1360.5916 1368.1199 1382.5637 1386.0566 1435.5044 1456.8574 1464.0526 1465.3637 1471.4077 1474.2031 1484.2158 1486.3611 2946.2126 2954.2676 2960.5882 2965.5385 2972.1067 2979.2677 2986.9277 2997.5910 3021.2112 3023.9212 3043.3763 3047.4095 3067.4619 3069.5179 3076.4492 3077.6869 3559.9109 3560.2857 2.3041 4.2045 1.9477 3.1450 4.5899 3.7908 2.7595 4.1116 2.0297 2.0987 4.9247 3.7966 5.4818 3.4445 1.1855 1.1526 3.7204 3.2412 3.1483 5.3108 3.9869 4.5118 2.7883 1.2267 1.0835 1.2575 1.1963 4.3036 1.4498 1.3645 4.9780 4.9423 2.4717 4.3802 3.9646 3.3621 3.4333 2.2493 2.0532 1.8934 1.4496 1.3310 1.8579 2.0136 1.2757 1.3833 1.4911 1.3682 1.1130 1.0601 1.4013 1.3211 1.2758 2.3972 1.2939 1.3490 1.3855 1.5091 1.4994 1.2490 1.2523 1.1006 1.0817 1.0712 1.0708 1.0845 1.0875 1.0928 1.0947 1.0696 1.0682 1.0638 1.0613 1.0634 1.0628 1.0594 1.0591 1.0969 1.0935 1.0978 1.1001 1.1001 1.0993 1.1008 1.1006 1.0662 1.0662 0.0005 0.0017 0.0023 0.0051 0.0117 0.0216 0.0177 0.0289 0.0208 0.0254 0.0733 0.1270 0.2499 0.1664 0.0688 0.0722 0.2549 0.2288 0.2987 0.5197 0.5348 0.7385 0.7466 0.3973 0.3604 0.4612 0.4474 1.7981 0.7026 0.6648 2.6491 2.6492 1.4679 2.7203 2.5106 2.1486 2.2201 1.4973 1.3774 1.3143 1.0396 0.9895 1.5812 1.7671 1.1599 1.2695 1.4029 1.3082 1.0844 1.0347 1.3953 1.3454 1.3073 2.4999 1.3752 1.4459 1.4956 1.6460 1.6536 1.4066 1.4175 1.3363 1.3526 1.3527 1.3547 1.3834 1.3925 1.4184 1.4250 5.4701 5.4932 5.4935 5.4989 5.5344 5.5583 5.5688 5.6069 5.8988 5.8913 5.9908 6.0194 6.0990 6.1024 6.1384 6.1421 7.9613 7.9627 0.3786 0.5725 8.2742 8.4413 4.0161 2.9528 2.6101 0.8948 3.1175 1.2055 1.5141 3.4906 1.3630 1.6601 146.4454 156.5169 17.5246 5.3320 7.1215 8.5873 7.9792 13.9082 2.5283 14.0815 13.3576 0.5125 2.5602 17.0557 33.2088 15.7807 121.1155 42.2670 61.3394 60.9502 74.2302 16.0066 5.5464 5.1859 0.4614 18.3019 22.8739 2.6238 56.1751 11.3508 9.7982 5.5892 12.7544 7.0587 9.8659 4.9877 37.3656 29.4054 0.0563 61.5833 4.4901 4.2302 12.4075 1.2346 5.5634 27.1307 20.2462 12.0055 4.3826 0.9481 1.4246 3.4926 2.4557 12.6484 14.4316 59.6339 49.1526 20.2955 26.8412 14.9372 68.6731 4.1922 61.6726 13.5825 10.4072 16.9917 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