Gaussian 09 GINC-KIMIK2025 CBGUSER 000245923 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27645.inp" -scrdir="/scratch/" chk=000245923.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 000245923 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 5 30 9 12 21 33 6 8 22 9 11 9 10 13 14 15 12 16 12 23 17 24 19 25 20 26 18 27 18 28 29 21 31 21 32 1.4206 0.9955 1.2171 1.2116 1.3726 0.9889 1.5254 1.5144 1.1215 1.5036 1.3368 1.4926 1.4088 1.3979 1.4009 1.4066 1.4969 1.3963 1.4935 1.0951 1.4026 1.0947 1.3969 1.0908 1.39 1.0954 1.403 1.0948 1.3945 1.0909 1.091 1.402 1.0847 1.4068 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 21 1 1 1 6 6 8 5 5 9 9 9 10 5 5 14 2 2 6 7 7 12 6 6 12 3 3 10 7 7 17 8 8 19 8 8 20 10 10 18 13 13 18 16 16 17 14 14 21 15 15 21 4 4 19 1 4 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 18 18 18 19 19 19 20 20 20 21 21 21 30 33 6 8 22 8 22 22 9 11 11 10 13 13 14 15 15 6 7 7 12 16 16 12 23 23 10 11 11 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 21 31 31 21 32 32 19 20 20 111.7398 112.2739 111.0858 112.573 101.1064 109.9568 110.2972 111.5583 117.3927 121.3821 121.2228 120.979 119.1826 119.8379 119.3345 120.8272 119.8348 121.3718 121.5798 117.0464 120.561 119.9824 119.4565 123.3815 122.6795 113.9388 122.4214 121.095 116.4825 119.9911 119.482 120.5269 120.696 120.2322 119.0717 120.7117 119.6894 119.5989 119.9598 119.467 120.5732 120.1132 119.6592 120.2276 120.1152 119.6592 120.2256 118.2205 120.565 121.2139 118.2828 121.9652 119.7519 122.5995 115.1474 122.253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 30 30 30 33 33 1 1 8 8 22 22 1 1 6 6 22 22 5 5 11 11 5 5 9 9 10 10 13 13 9 9 13 13 9 9 10 10 5 5 15 15 5 5 14 14 7 7 16 16 7 7 12 12 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 10 10 27 27 13 13 28 28 14 14 31 31 15 15 32 32 1 1 1 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 8 22 19 20 9 11 9 11 9 11 14 15 14 15 14 15 2 7 2 7 12 23 12 23 2 6 2 6 12 16 12 16 17 24 17 24 19 25 19 25 20 26 20 26 3 11 3 11 18 27 18 27 3 10 3 10 18 28 18 28 21 31 21 31 21 32 21 32 17 29 17 29 16 29 16 29 4 20 4 20 4 19 4 19 -65.1473 58.6629 177.8152 -0.5322 179.5616 38.5036 -142.056 -86.7854 92.6549 149.7717 -30.7879 128.2302 -51.0894 -107.336 73.3444 15.3663 -163.9534 4.9399 -175.5627 -174.5014 4.9959 -179.8299 0.0239 -0.4109 179.4429 174.5638 -4.9325 -5.1587 175.345 0.3956 -179.6141 -179.8837 0.1066 179.7932 -0.1463 0.0675 -179.872 -179.7422 0.1536 -0.4157 179.4801 179.5408 -0.5134 0.2246 -179.8296 -176.2642 4.1187 3.7454 -175.8718 -0.1958 179.7601 179.7946 -0.2494 176.183 -4.1945 -3.6824 175.9402 -0.1526 179.8999 179.7863 -0.1612 0.3646 -179.9093 -179.5323 0.1938 0.0071 -179.8712 -179.9387 0.1829 0.1112 -179.9159 -179.8443 0.1287 0.0634 -179.9094 -179.9894 0.0378 179.9703 -0.1301 0.246 -179.8544 179.8524 -0.0542 -0.2665 179.8269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9868 LenP2D= 32221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00579 0.00890 0.01005 0.01264 0.01430 0.01535 0.01728 0.01804 0.01988 0.02029 0.02038 0.02051 0.02074 0.02078 0.02084 0.02088 0.02089 0.02102 0.02105 0.02110 0.02111 0.02115 0.02128 0.02142 0.02634 0.04205 0.04755 0.06586 0.07388 0.08344 0.15361 0.15953 0.15979 0.15997 0.16000 0.16000 0.16000 0.16020 0.16032 0.16351 0.17150 0.19236 0.20973 0.21956 0.22014 0.22087 0.22658 0.23022 0.24008 0.24300 0.24524 0.24768 0.24971 0.25003 0.25300 0.27121 0.28552 0.30576 0.30978 0.31523 0.31882 0.32515 0.32607 0.34214 0.34270 0.34274 0.34407 0.34703 0.34716 0.34757 0.35012 0.35384 0.39971 0.41071 0.41577 0.41679 0.42189 0.43757 0.44683 0.44942 0.45197 0.45542 0.45699 0.45999 0.46351 0.48501 0.49300 0.50038 0.51428 0.56298 0.74109 0.96875 RFO step: Lambda=-1.77426950D-08. 1 2 3 0.00183289 0.00000153 0.00000000 0.00000089 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.77059 1.88589 2.41943 2.40735 2.65413 1.86986 2.90007 2.90115 2.08673 2.83418 2.59369 2.81674 2.69329 2.67708 2.67534 2.68596 2.82625 2.67187 2.79720 2.07303 2.66522 2.06813 2.66724 2.07292 2.65850 2.06891 2.66708 2.06872 2.67874 2.06914 2.06941 2.67482 2.07443 2.67369 2.06722 1.87137 1.93844 1.94702 1.98805 1.81527 1.94665 1.87545 1.88195 2.08006 2.11651 2.08660 2.10585 2.08681 2.09053 2.08420 2.13153 2.06738 2.10477 2.10852 2.06984 2.09524 2.09268 2.09524 2.15851 2.11161 2.01298 2.12939 2.10392 2.04987 2.09508 2.06760 2.12051 2.11685 2.08912 2.07716 2.11095 2.09405 2.07817 2.09498 2.06595 2.12226 2.09644 2.09328 2.09346 2.09666 2.09391 2.09262 2.08222 2.09686 2.10406 2.08974 2.11914 2.07431 2.14676 2.03721 2.09921 -0.94733 1.27553 -2.96367 0.00159 3.13892 0.79661 -2.35151 -1.44843 1.68663 2.77569 -0.37243 2.20198 -0.92607 -1.85816 1.29697 0.19700 -2.93106 -0.05106 3.10230 3.09695 -0.03288 -3.10366 0.02325 0.03138 -3.12489 -3.11554 0.01426 0.02511 -3.12828 0.00615 3.14007 -3.13449 -0.00057 3.14103 -0.00164 -0.00151 3.13901 -3.13316 -0.00330 -0.00461 3.12526 3.12817 -0.00793 -0.00001 -3.13611 3.13564 -0.00898 0.00173 3.14030 0.00239 -3.13858 3.13630 -0.00467 3.12811 -0.01051 0.00044 -3.13817 0.00178 -3.14082 -3.13871 0.00188 0.00374 3.13535 -3.12620 0.00541 0.00542 -3.13552 3.14156 0.00062 -0.00213 3.14059 3.13882 -0.00164 0.00004 3.14051 -3.14054 -0.00008 3.13897 0.00178 0.00740 -3.12978 3.13942 -0.00631 -0.00280 3.13465 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00002 0.00001 0.00008 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00007 -0.00007 0.00000 -0.00008 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00016 0.00003 -0.00006 0.00023 0.00004 -0.00021 0.00005 -0.00003 -0.00014 0.00010 0.00003 -0.00005 0.00005 0.00000 -0.00008 0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00009 0.00003 0.00006 -0.00006 -0.00003 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00045 -0.00060 -0.00050 -0.00011 -0.00010 0.00049 0.00043 0.00041 0.00034 0.00053 0.00047 0.00178 0.00163 0.00170 0.00156 0.00162 0.00148 -0.00031 -0.00010 -0.00024 -0.00004 -0.00003 0.00001 -0.00009 -0.00006 0.00032 0.00011 0.00027 0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00016 -0.00014 -0.00002 0.00000 0.00014 0.00004 -0.00001 -0.00011 -0.00010 -0.00007 -0.00012 -0.00009 0.00000 0.00001 0.00002 0.00003 0.00018 0.00015 0.00014 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00012 0.00013 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 0.00034 0.00046 0.00034 0.00046 0.00033 0.00045 0.00048 0.00050 0.00045 0.00047 0.00047 0.00049 -0.00031 -0.00031 -0.00043 -0.00043 0.00004 0.00007 0.00016 0.00019 0.00038 0.00038 0.00035 0.00035 -0.00006 -0.00006 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00010 -0.00021 -0.00010 -0.00020 0.00006 0.00006 0.00005 0.00006 0.00006 0.00016 0.00003 0.00013 0.00005 0.00005 0.00007 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00025 -0.00003 -0.00004 0.00005 -0.00004 -0.00002 0.00004 0.00005 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00002 0.00005 -0.00006 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00005 -0.00001 0.00015 -0.00004 -0.00011 0.00024 0.00005 -0.00019 0.00006 -0.00003 -0.00019 0.00015 0.00004 -0.00005 0.00005 0.00000 -0.00009 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00005 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00006 -0.00002 -0.00003 0.00004 -0.00051 -0.00067 -0.00056 -0.00019 -0.00018 0.00083 0.00089 0.00075 0.00080 0.00086 0.00092 0.00226 0.00214 0.00215 0.00202 0.00209 0.00197 -0.00062 -0.00041 -0.00067 -0.00047 0.00001 0.00008 0.00007 0.00014 0.00070 0.00049 0.00062 0.00042 -0.00012 -0.00010 -0.00005 -0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00013 -0.00011 -0.00001 0.00001 0.00011 0.00000 -0.00001 -0.00012 -0.00020 -0.00027 -0.00022 -0.00029 0.00006 0.00007 0.00008 0.00009 0.00024 0.00030 0.00017 0.00024 0.00006 0.00005 0.00007 0.00006 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00012 0.00013 -0.00003 -0.00004 -0.00005 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 2.77034 1.88586 2.41939 2.40740 2.65409 1.86984 2.90012 2.90121 2.08673 2.83421 2.59366 2.81674 2.69333 2.67706 2.67539 2.68590 2.82622 2.67187 2.79717 2.07301 2.66521 2.06813 2.66721 2.07292 2.65853 2.06890 2.66707 2.06872 2.67873 2.06914 2.06941 2.67485 2.07441 2.67365 2.06721 1.87152 1.93841 1.94691 1.98829 1.81532 1.94646 1.87551 1.88191 2.07987 2.11666 2.08664 2.10580 2.08686 2.09053 2.08411 2.13162 2.06738 2.10476 2.10852 2.06984 2.09523 2.09268 2.09525 2.15843 2.11168 2.01299 2.12934 2.10390 2.04994 2.09508 2.06759 2.12052 2.11684 2.08911 2.07718 2.11098 2.09402 2.07818 2.09497 2.06594 2.12228 2.09645 2.09330 2.09343 2.09667 2.09392 2.09260 2.08220 2.09689 2.10405 2.08970 2.11912 2.07436 2.14674 2.03718 2.09925 -0.94784 1.27486 -2.96423 0.00140 3.13874 0.79744 -2.35062 -1.44769 1.68743 2.77655 -0.37152 2.20425 -0.92394 -1.85601 1.29900 0.19909 -2.92909 -0.05168 3.10189 3.09627 -0.03335 -3.10364 0.02333 0.03146 -3.12476 -3.11484 0.01475 0.02573 -3.12786 0.00603 3.13997 -3.13454 -0.00060 3.14107 -0.00161 -0.00154 3.13897 -3.13329 -0.00341 -0.00462 3.12527 3.12828 -0.00792 -0.00002 -3.13623 3.13543 -0.00925 0.00151 3.14000 0.00245 -3.13851 3.13638 -0.00458 3.12834 -0.01020 0.00062 -3.13793 0.00183 -3.14077 -3.13864 0.00194 0.00376 3.13535 -3.12620 0.00538 0.00543 -3.13551 -3.14150 0.00074 -0.00216 3.14055 3.13878 -0.00170 0.00002 3.14049 -3.14056 -0.00009 3.13896 0.00177 0.00742 -3.12978 3.13941 -0.00631 -0.00281 3.13465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.006453 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.906584e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 5 30 9 12 21 33 6 8 22 9 11 9 10 13 14 15 12 16 12 23 17 24 19 25 20 26 18 27 18 28 29 21 31 21 32 1.4661 0.998 1.2803 1.2739 1.4045 0.9895 1.5347 1.5352 1.1042 1.4998 1.3725 1.4906 1.4252 1.4167 1.4157 1.4213 1.4956 1.4139 1.4802 1.097 1.4104 1.0944 1.4114 1.0969 1.4068 1.0948 1.4114 1.0947 1.4175 1.0949 1.0951 1.4155 1.0977 1.4149 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 21 1 1 1 6 6 8 5 5 9 9 9 10 5 5 14 2 2 6 7 7 12 6 6 12 3 3 10 7 7 17 8 8 19 8 8 20 10 10 18 13 13 18 16 16 17 14 14 21 15 15 21 4 4 19 1 4 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 18 18 18 19 19 19 20 20 20 21 21 21 30 33 6 8 22 8 22 22 9 11 11 10 13 13 14 15 15 6 7 7 12 16 16 12 23 23 10 11 11 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 21 31 31 21 32 32 19 20 20 107.2219 111.0646 111.5562 113.9067 104.0075 111.5347 107.4552 107.8275 119.1785 121.2672 119.5533 120.6561 119.5656 119.7783 119.4158 122.1276 118.4522 120.5945 120.8092 118.5929 120.0482 119.902 120.0484 123.6735 120.9862 115.3354 122.005 120.546 117.4488 120.0394 118.4645 121.496 121.2864 119.6979 119.0124 120.9486 119.9804 119.0702 120.0333 118.37 121.5967 120.1173 119.9361 119.9465 120.1295 119.972 119.8984 119.3024 120.141 120.554 119.7332 121.4178 118.849 123.0001 116.7235 120.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 30 30 30 33 33 1 1 8 8 22 22 1 1 6 6 22 22 5 5 11 11 5 5 9 9 10 10 13 13 9 9 13 13 9 9 10 10 5 5 15 15 5 5 14 14 7 7 16 16 7 7 12 12 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 10 10 27 27 13 13 28 28 14 14 31 31 15 15 32 1 1 1 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 6 8 22 19 20 9 11 9 11 9 11 14 15 14 15 14 15 2 7 2 7 12 23 12 23 2 6 2 6 12 16 12 16 17 24 17 24 19 25 19 25 20 26 20 26 3 11 3 11 18 27 18 27 3 10 3 10 18 28 18 28 21 31 21 31 21 32 21 32 17 29 17 29 16 29 16 29 4 20 4 20 4 19 4 -54.2778 73.0823 -169.8058 0.091 179.8467 45.6424 -134.7316 -82.9892 96.6367 159.0352 -21.3389 126.1643 -53.06 -106.4645 74.3112 11.2871 -167.9372 -2.9256 177.7486 177.442 -1.8838 -177.8263 1.3322 1.7982 -179.0433 -178.5072 0.8171 1.4384 -179.2373 0.3524 179.9127 -179.5931 -0.0328 179.9676 -0.0939 -0.0864 179.8522 -179.517 -0.1889 -0.2641 179.064 179.2307 -0.4541 -0.0008 -179.6856 179.6587 -0.5146 0.0991 179.9258 0.1367 -179.8276 179.697 -0.2673 179.2273 -0.602 0.0254 -179.8039 0.1018 -179.9559 -179.8348 0.1075 0.2143 179.6424 -179.1183 0.3097 0.3106 -179.6523 -180.0017 0.0354 -0.1219 179.9426 179.8412 -0.0942 0.0024 179.9379 -179.9399 -0.0044 179.8496 0.1021 0.424 -179.3235 179.8756 -0.3615 -0.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.652455 0.000000 5.901146 5.360638 0.000000 6.333672 6.619625 8.537221 0.000000 1.420643 2.858306 4.856391 5.660094 0.000000 2.429872 2.376489 3.575375 6.347841 1.525387 0.000000 4.288599 2.369005 3.631707 7.883178 3.938252 2.555339 0.000000 2.441966 3.387178 5.515104 4.145790 1.514370 2.489374 4.659915 0.000000 2.865844 1.217147 4.147989 6.815152 2.588064 1.503594 1.492626 3.327200 0.000000 5.077257 3.630391 2.377661 8.353269 4.430577 2.906512 1.408819 5.171301 2.525364 0.000000 3.593395 3.572355 2.359595 6.897280 2.497503 1.336789 2.883286 3.313277 2.476212 2.542635 0.000000 4.851228 4.152663 1.211603 7.896115 3.901119 2.492913 2.523852 4.636628 2.938223 1.496861 1.493517 0.000000 5.162997 2.819452 4.802937 8.678672 5.076374 3.835212 1.397921 5.725210 2.493375 2.428726 4.280229 3.803737 0.000000 3.568700 4.756982 5.848280 3.681048 2.516831 3.463560 5.758608 1.400886 4.549354 6.021820 3.869946 5.205213 6.920322 0.000000 2.986748 3.091003 6.257370 3.619353 2.540692 3.180658 4.717141 1.406628 3.417012 5.481926 4.184433 5.283166 5.517091 2.429354 0.000000 6.428659 4.794886 2.840596 9.509988 5.825760 4.301932 2.429080 6.537824 3.802720 1.396280 3.824511 2.499160 2.802123 7.349440 6.776308 0.000000 6.500803 4.220109 5.045410 9.802817 6.334368 4.979380 2.425184 6.988707 3.785608 2.799977 5.146812 4.296787 1.402565 8.105979 6.810603 2.424117 0.000000 7.040195 5.029440 4.241718 10.179172 6.647687 5.165785 2.800974 7.334936 4.293472 2.423766 4.965149 3.790894 2.423708 8.291806 7.354376 1.403008 1.394494 0.000000 4.741326 5.650511 6.822927 2.433755 3.809614 4.655344 6.718043 2.431389 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1.104247 2.142702 4.698444 2.148092 3.485011 4.934439 2.613664 4.087084 5.957445 2.584778 3.455621 6.322018 7.143734 7.299008 3.991814 4.602162 4.812587 0.000000 3.962990 4.560680 2.599226 7.165294 2.759045 2.153497 3.988025 3.563162 3.493805 3.512964 1.097000 2.187267 5.404659 3.754924 4.724664 4.700250 6.235494 5.943303 4.989730 5.757259 5.865180 2.399623 0.000000 5.192372 2.502229 5.828734 8.512344 5.207355 4.184660 2.163911 5.704552 2.694557 3.440645 4.912559 4.692604 1.094408 6.987140 5.290549 3.927830 2.190819 3.452132 7.777826 6.284360 7.464819 6.143632 6.000553 0.000000 3.882450 5.405751 5.730358 4.639074 2.740304 3.675771 6.082233 2.178610 4.973705 6.171956 3.843851 5.184894 7.336476 1.096943 3.435280 7.480681 8.460821 8.523976 2.167320 3.916414 3.429486 2.317591 3.330769 7.545196 0.000000 2.942939 2.395222 6.606394 4.561330 2.807021 3.246810 4.276594 2.184960 3.025657 5.311601 4.486633 5.435275 4.822660 3.434313 1.094819 6.554640 6.161822 6.915722 3.920985 2.162057 3.427609 3.843062 5.072760 4.443326 4.347274 0.000000 7.273277 5.820313 2.544234 10.124115 6.469384 4.954589 3.439217 7.163767 4.692471 2.160660 4.170022 2.703341 3.928123 7.791594 7.574629 1.094722 3.453954 2.193027 8.708516 8.513490 9.036455 6.757684 4.835495 5.022106 7.791119 7.393145 0.000000 7.484120 4.918377 6.191112 10.420594 7.300139 5.994232 3.440776 7.829832 4.685542 3.925495 6.243252 5.421066 2.174708 8.967981 7.515038 3.442237 1.094943 2.181259 9.725571 8.394186 9.459494 8.104591 7.311427 2.528601 9.427215 6.788403 4.361021 0.000000 8.306181 6.164333 4.959079 11.118617 7.789316 6.281658 3.925903 8.408864 5.416409 3.439288 5.968172 4.694883 3.441015 9.294532 8.436690 2.176099 2.180860 1.095087 10.113291 9.325541 10.122478 8.346427 6.867473 4.358595 9.527904 7.971536 2.532058 2.509976 0.000000 0.997971 1.979301 6.182033 6.536699 2.002974 2.600942 4.009798 2.789649 2.573839 5.005673 3.918300 5.001980 4.722085 4.109138 2.927750 6.333839 6.109320 6.799995 5.169800 4.277349 5.231665 2.860648 4.467613 4.413757 4.546948 2.424798 7.145235 6.812407 7.886830 0.000000 5.742194 6.808150 7.520047 2.748315 4.728631 5.591443 7.625459 3.455496 6.580630 7.809737 5.860862 7.004532 8.701187 2.180184 3.923930 9.017469 9.793486 9.935790 1.097741 3.451893 2.188219 4.664251 5.495103 8.800926 2.494693 5.018696 9.347242 10.665778 10.896806 6.168470 0.000000 5.156658 4.792275 8.220871 2.591266 4.772016 5.329057 6.295393 3.459288 5.277373 7.164736 6.311998 7.205469 6.734812 3.913308 2.186379 8.282229 7.909746 8.613399 3.436675 1.093926 2.166121 5.584857 6.704844 6.360535 5.010057 2.509117 9.034936 8.441365 9.583851 4.826634 4.344018 0.000000 7.051693 7.559012 9.129483 0.989488 6.233096 7.000226 8.580759 4.720900 7.597301 8.979589 7.493382 8.490036 9.382986 3.943349 4.422848 10.095541 10.450602 10.777847 2.544765 3.244390 1.987642 6.503461 7.385420 9.307238 4.662880 5.372542 10.545448 11.163264 11.701676 7.194052 2.392623 3.564474 0.000000 0.5627878 0.1670451 0.1603216 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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9826 LenP2D= 32004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 223 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -954.331959408471 -954.438800413720 -0.106841005249 -954.555726510784 -0.116926097064 -952.527951284424 2.027775226361 -954.334914100043 -1.806962815619 -954.558985698440 -0.224071598396 -954.607576757682 -0.048591059242 -954.655068019478 -0.047491261796 -954.663914445619 -0.008846426141 -954.664395973085 -0.000481527466 -954.664449398992 -0.000053425907 -954.664454337927 -0.000004938935 -954.664341141599 0.000113196328 -954.664341030097 0.000000111503 -954.664341479996 -0.000000449900 -954.664341564162 -0.000000084166 -954.664341594036 -0.000000029874 -954.664341596268 -0.000000002232 -954.664341596372 -0.000000000104 -954.664341596371 0.000000000001 -954.664341596370 0.000000000001 -954.664341596 21 9.512266536219e+02 -5.312946728998e+03 1.864943432408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36843891e-01 5.76915840e-01 -5.74764740e-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 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004395402 -0.005469308 0.034989093 0.037549726 0.037704530 0.061097393 -0.035590327 -0.031751062 -0.070682698 0.020710354 0.013011454 -0.011703294 -0.001302820 -0.008211029 -0.005550775 0.013776095 0.004465360 0.020457677 0.008033689 -0.003910165 0.002658343 -0.002812213 -0.009762800 -0.002585682 -0.038852742 -0.032251628 -0.058877461 0.004458349 -0.006419573 -0.004686590 -0.021314459 -0.008561975 -0.024946943 0.037005767 0.026392832 0.065278434 0.000250558 0.008979404 0.010224123 -0.001342054 -0.006008443 -0.003066931 -0.006916585 0.004658338 0.008982650 -0.010275085 -0.000172742 -0.008114716 0.001422847 0.008736719 0.011399641 -0.010768928 -0.001322311 -0.009401676 -0.000963850 0.000294977 0.001010797 0.000963412 -0.000066268 -0.000301353 -0.001742971 0.002566634 0.002231782 -0.001322753 0.011973989 -0.007881253 0.002443555 -0.001317183 0.000111698 0.001063478 -0.000907437 -0.000330965 -0.001490771 -0.003677774 -0.000160815 0.001211359 0.001003998 -0.000780577 0.001361111 -0.001020691 -0.000284805 -0.001481959 0.002010674 0.001420022 -0.002636768 0.001094016 -0.000490799 -0.002803709 -0.002609244 -0.004210501 0.005300301 -0.002836664 -0.005990082 0.001733759 0.003022321 0.000060568 -0.000061768 0.000361049 0.000125697 0.070682698 0.017895331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.683681364647 -954.683779550656 -0.000098186009 -954.683776527558 0.000003023099 -954.683780126957 -0.000003599399 -954.683647413742 0.000132713215 -954.683646619677 0.000000794064 -954.683647724864 -0.000001105187 -954.683647834989 -0.000000110125 -954.683647971119 -0.000000136130 -954.683647974042 -0.000000002923 -954.683647974455 -0.000000000413 -954.683647974481 -0.000000000025 -954.683647974515 -0.000000000034 -954.683647975 13 9.500943716889e+02 -5.268301459835e+03 1.843229788193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800981 -18.790371 -18.777573 -18.754027 -10.022871 -10.010610 -9.977274 -9.973575 -9.959265 -9.950534 -9.948863 -9.944949 -9.941795 -9.940954 -9.939136 -9.937693 -9.919957 -9.919390 -9.918880 -9.913451 -9.910876 -0.981681 -0.978635 -0.967240 -0.926379 -0.819254 -0.788483 -0.776104 -0.722726 -0.715472 -0.695970 -0.688117 -0.651866 -0.625910 -0.594386 -0.584540 -0.565627 -0.548811 -0.536933 -0.502662 -0.494930 -0.488469 -0.461628 -0.454266 -0.444996 -0.430396 -0.419036 -0.412982 -0.411541 -0.405979 -0.398734 -0.387621 -0.384922 -0.378684 -0.374403 -0.371744 -0.363696 -0.352985 -0.344392 -0.343491 -0.331379 -0.326908 -0.309529 -0.302389 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6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 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C C C C C C C C H H H H H H H H H H H H -0.424566 -0.242485 -0.197602 -0.428681 -0.468653 0.472430 0.295875 0.539561 -0.070544 0.250433 -0.584099 -0.013351 -0.365927 -0.417068 -0.351290 -0.358932 -0.226791 -0.219846 -0.378389 -0.360030 0.284825 0.243666 0.262951 0.288929 0.224058 0.265453 0.288824 0.243800 0.243602 0.372638 0.222377 0.253192 0.355636 0.00000 -4.11322543e-01 8.08579752e-01 -7.36529118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0455 2.0552 -1.8721 2.9701 -102.2156 -120.8060 -124.7429 -16.2675 -19.5281 7.4178 13.7059 -4.8845 -8.8214 -16.2675 -19.5281 7.4178 -23.6037 13.8722 -6.3942 -23.7521 40.9611 -62.4873 44.5206 28.1728 6.0565 26.8717 -6007.1147 -1303.1218 -1191.6517 -198.3251 -203.4591 103.5521 -23.8746 65.0934 -107.4065 -1366.7227 -1146.7924 -464.4499 4.5952 9.1030 34.9125 0 -954.683648 6.947E-9 1.528E-5 10.1899829,-3.6315241,-6.5584589,-12.0944913,-14.5186963,5.5149401 C01 [X(C17H12O4)] -0.4113225 0.8085798 -0.7365291 @ 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-0.000018789 -0.000004567 -0.000008239 0.000002312 -0.000026051 -0.000002936 -0.000009988 -0.000018184 0.000011823 0.000008438 0.000009220 0.000004280 -0.000001753 0.000015517 -0.000006812 0.000007232 -0.000005117 -0.000005694 -0.000002471 0.000013750 268.17949999999985 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000245923 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28467.inp" -scrdir="/scratch/" chk=000245923-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 000245923 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000049 0.031122 0.010137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.2936559939 234 552 234 73 73 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766121 0.000000 5.977644 5.487523 0.000000 6.507650 6.808827 8.865974 0.000000 1.466135 2.909995 4.927489 5.777709 0.000000 2.481548 2.417253 3.654975 6.509406 1.534653 0.000000 4.428252 2.411594 3.697864 7.949243 3.972691 2.571156 0.000000 2.516102 3.459951 5.667800 4.242549 1.535225 2.538053 4.666334 0.000000 2.990437 1.280306 4.207672 6.953022 2.617013 1.499782 1.490554 3.361980 0.000000 5.195462 3.696211 2.424701 8.469903 4.470524 2.936486 1.425230 5.208227 2.533655 0.000000 3.639731 3.642645 2.393865 7.137855 2.534857 1.372524 2.892682 3.420848 2.482700 2.543372 0.000000 4.902210 4.214162 1.273914 8.117849 3.925091 2.515505 2.530361 4.715624 2.934159 1.495588 1.480213 0.000000 5.347384 2.848541 4.880811 8.661804 5.128706 3.866521 1.416650 5.711487 2.512459 2.458391 4.309081 3.827852 0.000000 3.639655 4.840636 5.995576 3.747782 2.548759 3.515999 5.751587 1.415730 4.580449 6.039957 3.979184 5.280532 6.888450 0.000000 3.103370 3.204036 6.484266 3.696146 2.588056 3.271870 4.755831 1.421346 3.500587 5.565581 4.342057 5.422706 5.508222 2.437598 0.000000 6.575444 4.868056 2.882313 9.590818 5.884242 4.350218 2.457546 6.574396 3.826521 1.413895 3.842780 2.520630 2.833658 7.359816 6.850290 0.000000 6.692449 4.258181 5.117202 9.755777 6.393669 5.019874 2.448764 6.974681 3.808718 2.830558 5.177162 4.326131 1.410376 8.064854 6.799517 2.451489 0.000000 7.219144 5.092008 4.292476 10.181408 6.711477 5.214299 2.830821 7.345223 4.321341 2.447152 4.990293 3.816361 2.450486 8.270731 7.384626 1.411359 1.417530 0.000000 4.834583 5.758078 7.026615 2.478236 3.859417 4.734512 6.714816 2.464118 5.613623 7.033521 5.187726 6.359906 7.738909 1.411442 2.826220 8.279910 8.881096 9.122099 0.000000 4.434879 4.456179 7.449899 2.400347 3.879715 4.550896 5.876192 2.460896 4.763600 6.626482 5.470225 6.477748 6.529986 2.819579 1.406820 7.826833 7.741031 8.321049 2.454523 0.000000 5.151303 5.593627 7.688732 1.404504 4.374411 5.151943 6.762761 2.839514 5.683249 7.288246 5.824165 6.887832 7.575412 2.439516 2.440357 8.486915 8.729667 9.139706 1.415455 1.414858 0.000000 2.037807 3.933321 4.876512 6.200246 1.104248 2.142702 4.698444 2.148092 3.485011 4.934440 2.613663 4.087083 5.957445 2.584778 3.455620 6.322018 7.143734 7.299007 3.991814 4.602162 4.812586 0.000000 3.962989 4.560680 2.599226 7.165293 2.759045 2.153497 3.988025 3.563162 3.493805 3.512964 1.096999 2.187267 5.404659 3.754924 4.724664 4.700250 6.235494 5.943303 4.989730 5.757259 5.865180 2.399623 0.000000 5.192372 2.502229 5.828734 8.512344 5.207355 4.184660 2.163911 5.704553 2.694557 3.440645 4.912560 4.692604 1.094408 6.987141 5.290549 3.927830 2.190818 3.452131 7.777826 6.284360 7.464820 6.143632 6.000553 0.000000 3.882450 5.405752 5.730358 4.639073 2.740305 3.675771 6.082233 2.178611 4.973706 6.171957 3.843851 5.184895 7.336477 1.096943 3.435281 7.480681 8.460822 8.523976 2.167320 3.916415 3.429486 2.317591 3.330769 7.545197 0.000000 2.942940 2.395223 6.606394 4.561329 2.807021 3.246810 4.276594 2.184960 3.025657 5.311601 4.486634 5.435275 4.822660 3.434313 1.094819 6.554641 6.161822 6.915722 3.920985 2.162057 3.427609 3.843062 5.072761 4.443327 4.347275 0.000000 7.273277 5.820313 2.544234 10.124115 6.469384 4.954589 3.439218 7.163767 4.692471 2.160659 4.170023 2.703341 3.928123 7.791594 7.574629 1.094722 3.453954 2.193026 8.708516 8.513490 9.036455 6.757684 4.835495 5.022106 7.791119 7.393145 0.000000 7.484120 4.918377 6.191112 10.420594 7.300139 5.994232 3.440776 7.829832 4.685542 3.925494 6.243252 5.421066 2.174708 8.967981 7.515038 3.442237 1.094942 2.181259 9.725572 8.394186 9.459495 8.104591 7.311427 2.528601 9.427216 6.788403 4.361021 0.000000 8.306180 6.164332 4.959079 11.118616 7.789315 6.281657 3.925902 8.408864 5.416408 3.439287 5.968171 4.694883 3.441015 9.294532 8.436690 2.176098 2.180860 1.095087 10.113291 9.325540 10.122477 8.346426 6.867472 4.358595 9.527904 7.971536 2.532058 2.509975 0.000000 0.997971 1.979302 6.182033 6.536699 2.002973 2.600943 4.009798 2.789649 2.573839 5.005673 3.918301 5.001980 4.722085 4.109138 2.927749 6.333840 6.109321 6.799995 5.169800 4.277348 5.231664 2.860648 4.467612 4.413757 4.546948 2.424799 7.145235 6.812407 7.886830 0.000000 5.742194 6.808150 7.520047 2.748314 4.728631 5.591442 7.625458 3.455496 6.580631 7.809737 5.860861 7.004531 8.701187 2.180184 3.923930 9.017468 9.793486 9.935789 1.097741 3.451893 2.188219 4.664251 5.495103 8.800926 2.494693 5.018695 9.347242 10.665778 10.896805 6.168470 0.000000 5.156658 4.792275 8.220870 2.591266 4.772016 5.329057 6.295393 3.459288 5.277373 7.164736 6.311998 7.205469 6.734812 3.913308 2.186380 8.282228 7.909746 8.613399 3.436675 1.093926 2.166122 5.584857 6.704844 6.360535 5.010058 2.509116 9.034935 8.441365 9.583850 4.826634 4.344019 0.000000 7.051693 7.559012 9.129483 0.989488 6.233096 7.000226 8.580759 4.720900 7.597301 8.979589 7.493382 8.490036 9.382985 3.943349 4.422848 10.095541 10.450601 10.777847 2.544765 3.244390 1.987642 6.503460 7.385420 9.307239 4.662880 5.372541 10.545448 11.163265 11.701676 7.194052 2.392623 3.564474 0.000000 C17H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:18,17,16,13,14,15,19,20,11,8,21,10,7,6,12,5,9,4,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,21.1/rA:33OO1O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s5;s2s6s7;s7;s6;s3s10s11;s7;s8;s8;s10;s13;s16s17;s14;s15;s4s19s20;s5;s11;s13;s14;s15;s16;s17;s18;s1;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627878 0.1670451 0.1603216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9826 LenP2D= 32004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 223 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -954.361998397631 -954.405402395727 -0.043403998096 -954.406014520219 -0.000612124492 -953.462641974347 0.943372545873 -953.473101477669 -0.010459503322 -954.635812534772 -1.162711057103 -954.647584090284 -0.011771555512 -954.682508026597 -0.034923936313 -954.683305839013 -0.000797812416 -954.683542810875 -0.000236971862 -954.683573995997 -0.000031185122 -954.683576924585 -0.000002928588 -954.683676675223 -0.000099750638 -954.683675875815 0.000000799408 -954.683676945110 -0.000001069295 -954.683677130563 -0.000000185453 -954.683677231209 -0.000000100646 -954.683677240409 -0.000000009200 -954.683677241168 -0.000000000759 -954.683677241270 -0.000000000102 -954.683677241301 -0.000000000031 -954.683677241 21 9.500941626005e+02 -5.268300670728e+03 1.843229174892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.15D+03 2.37D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.33D+02 2.77D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.41D+00 7.99D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.16D-04 1.81D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.35D-07 3.57D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.92D-11 4.95D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.96D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.971 0.591 209.912 -6.786 -7.583 134.134 525.788 71.964 583.676 -39.370 -73.846 279.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2796.900S 2018-01-31T17:18:09.000+01:00 -18.80098 -18.79037 -18.77758 -18.75402 -10.02288 -10.01063 -9.97727 -9.97357 -9.95928 -9.95056 -9.94888 -9.94497 -9.94181 -9.94097 -9.93915 -9.93771 -9.91995 -9.91939 -9.91887 -9.91345 -9.91088 -0.98169 -0.97863 -0.96724 -0.92638 -0.81926 -0.78849 -0.77612 -0.72273 -0.71548 -0.69597 -0.68811 -0.65187 -0.62591 -0.59440 -0.58454 -0.56563 -0.54881 -0.53694 -0.50267 -0.49494 -0.48848 -0.46163 -0.45427 -0.44500 -0.43040 -0.41904 -0.41299 -0.41155 -0.40599 -0.39874 -0.38762 -0.38492 -0.37869 -0.37440 -0.37175 -0.36369 -0.35299 -0.34440 -0.34350 -0.33138 -0.32691 -0.30953 -0.30239 -0.28777 -0.27099 -0.26009 -0.25862 -0.23869 -0.23681 -0.23103 -0.21791 -0.20248 -0.16443 -0.09367 -0.07237 -0.04821 -0.03699 -0.02224 0.01603 0.02553 0.06596 0.08085 0.08420 0.09027 0.09401 0.10850 0.11040 0.11380 0.12313 0.12798 0.13637 0.14013 0.14747 0.15536 0.15912 0.16941 0.17748 0.18534 0.18769 0.19915 0.20998 0.21481 0.21545 0.22688 0.22853 0.24191 0.25143 0.25557 0.26726 0.27539 0.27977 0.28284 0.28800 0.29567 0.29798 0.30377 0.31142 0.31477 0.32437 0.32848 0.33434 0.33842 0.34112 0.34416 0.34975 0.35396 0.36085 0.36279 0.36609 0.37482 0.38423 0.38648 0.39031 0.40060 0.40331 0.40673 0.41365 0.42180 0.42755 0.43715 0.45345 0.45773 0.46462 0.47231 0.47639 0.48436 0.48997 0.49991 0.51404 0.52781 0.53397 0.54213 0.56681 0.56731 0.59377 0.59925 0.60565 0.61462 0.63041 0.63504 0.65052 0.65489 0.67777 0.68814 0.69039 0.70301 0.71580 0.73051 0.74342 0.75354 0.77757 0.79602 0.79885 0.80715 0.83197 0.85192 0.85320 0.87836 0.89150 0.89673 0.90197 0.92083 0.94033 0.95358 0.96259 0.97709 0.97979 0.99096 1.01218 1.03767 1.04516 1.06562 1.08006 1.08489 1.10133 1.10492 1.12419 1.15810 1.16592 1.18032 1.21581 1.24487 1.28423 1.29933 1.37022 1.38418 1.45277 1.47235 1.63553 1.68830 1.71079 1.75502 22.21724 22.32752 22.44516 22.52138 22.54374 22.54992 22.56072 22.56846 22.61162 22.62382 22.64519 22.66522 22.68375 22.70037 22.71966 22.75941 22.78087 41.50858 41.51057 41.53668 41.55652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.424579 -0.242461 -0.197613 -0.428697 -0.468482 0.472351 0.295851 0.539664 -0.070464 0.250170 -0.584199 -0.013256 -0.365816 -0.417005 -0.351413 -0.358885 -0.226736 -0.219825 -0.378451 -0.360068 0.284950 0.243652 0.263006 0.288910 0.224041 0.265346 0.288816 0.243801 0.243591 0.372614 0.222378 0.253189 0.355623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.051965 -0.242461 -0.197613 -0.073074 -0.224831 0.472351 0.295851 0.539664 -0.070464 0.250170 -0.321193 -0.013256 -0.076907 -0.192964 -0.086067 -0.070069 0.017065 0.023765 -0.156073 -0.106879 0.284950 0.00000 3.98538721e-01 -1.57222413e-01 -1.08735359e+00 2.96970608e+02 5.91477749e-01 2.09911581e+02 -6.78633443e+00 -7.58279068e+00 1.34133732e+02 -7.2048 -4.8138 -0.0008 -0.0006 -0.0004 5.2760 17.2758 32.3498 38.1774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6606 32.3074 38.1311 84.8679 122.4963 129.1370 167.8250 179.5102 182.1489 204.7561 256.2023 276.9906 299.0921 355.9685 365.2946 373.5857 391.2984 408.0075 408.5752 442.0766 452.5112 465.7399 488.5781 516.6178 544.7254 565.5860 566.2686 617.5075 634.9250 668.5533 680.5677 706.6700 722.6900 744.7469 764.7067 792.0061 798.3450 804.3055 823.8848 833.3092 841.7114 913.2996 926.2451 933.6260 937.7749 968.8161 978.6918 997.2428 1003.8654 1015.3779 1027.8541 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