Gaussian 09 GINC-KIMIK2024 CBGUSER 000098032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18618.inp" -scrdir="/scratch/" chk=000098032.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098032 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 16 16 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 1 1 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 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 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 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 (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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 5 18 8 4 7 8 5 19 9 10 13 14 11 20 12 11 21 12 22 23 24 15 25 16 26 17 27 17 28 29 30 31 32 1.3609 1.4268 1.2261 1.381 1.381 1.4828 1.395 1.0865 1.395 1.4544 1.3949 1.3949 1.3947 1.0847 1.4895 1.3948 1.0846 1.352 1.0879 1.0863 1.0821 1.3949 1.0861 1.3949 1.0874 1.3947 1.0861 1.395 1.086 1.0861 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 3 3 5 1 1 4 10 10 13 3 3 11 2 2 3 5 5 11 6 6 12 7 7 9 8 8 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 30 30 31 1 3 3 3 4 4 4 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 18 18 18 18 7 8 8 5 19 19 4 9 9 13 14 14 11 20 20 3 12 12 11 21 21 12 22 22 9 23 23 10 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 117.0781 122.0391 118.983 118.9779 118.9735 121.5619 119.4638 120.0124 119.992 119.9955 119.9978 120.0094 119.9928 118.9854 123.3772 117.588 119.718 122.6076 117.6593 120.0037 123.8422 116.1539 125.1923 115.3417 119.4647 120.0028 119.9695 120.0253 120.3292 118.5899 120.9107 120.0042 122.6323 117.3498 120.0043 121.0563 118.9394 120.002 120.0342 119.9632 119.9945 120.018 119.9875 120.0023 120.006 119.9917 111.5581 111.5597 107.1658 112.2764 106.9625 106.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 5 7 7 8 8 4 4 8 8 4 4 7 7 3 3 19 19 1 1 4 4 13 13 14 14 10 10 14 14 10 10 13 13 3 3 20 20 2 2 3 3 5 5 21 21 6 6 22 22 6 6 25 25 6 6 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 18 18 18 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 9 30 31 32 5 19 5 19 11 20 11 20 2 12 2 12 1 9 1 9 11 21 11 21 12 22 12 22 15 25 15 25 16 26 16 26 9 23 9 23 10 24 10 24 7 23 7 23 8 24 8 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 179.9329 0.0116 63.2671 -63.1994 -179.9665 0.0082 -179.6849 179.9869 0.2938 -0.0024 -177.3796 -179.9811 2.6416 28.6427 -149.9808 -151.378 29.9985 -179.9426 -0.0213 -0.2429 179.6784 179.9501 -0.202 0.0287 179.8766 -20.0097 159.5826 160.002 -20.4057 -179.9796 -1.3669 0.0086 178.6214 179.9889 -0.0974 0.0006 179.9143 0.0097 -179.4178 177.5386 -1.8888 -0.0937 -175.3963 178.4871 3.1845 -0.0229 179.4042 -179.8821 -0.455 -179.1721 -3.9798 1.2511 176.4434 -0.0203 179.6843 -178.7049 0.9996 0.0018 179.9972 -179.9137 0.0816 0.0226 179.9287 -179.6822 0.2239 -0.0134 -179.9195 179.9912 0.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7768 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00382 0.00768 0.01339 0.01870 0.01905 0.01923 0.02088 0.02135 0.02140 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02172 0.02182 0.02188 0.02225 0.02246 0.02278 0.02327 0.02710 0.04400 0.09740 0.10709 0.14078 0.14849 0.15977 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16008 0.16029 0.16065 0.16096 0.16184 0.21386 0.21989 0.22002 0.22012 0.22098 0.22965 0.23494 0.23618 0.24038 0.24866 0.25081 0.25397 0.30205 0.31590 0.33475 0.34105 0.34205 0.34337 0.35045 0.35097 0.35151 0.35230 0.35247 0.35262 0.35272 0.35301 0.35400 0.35594 0.36294 0.37095 0.39371 0.40295 0.42184 0.42583 0.43777 0.45137 0.46004 0.46434 0.46480 0.46548 0.46684 0.47321 0.50396 0.51089 0.54430 0.56821 0.86750 RFO step: Lambda=-3.50616576D-09. 1 2 0.00084568 0.00000024 0.00000013 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.64978 2.76802 2.41222 2.67307 2.69313 2.85197 2.66851 2.06747 2.68233 2.77293 2.69665 2.69427 2.66178 2.06586 2.80941 2.67207 2.06751 2.59053 2.07995 2.07047 2.06739 2.65987 2.07028 2.66440 2.07263 2.67869 2.07050 2.67239 2.06995 2.07035 2.09317 2.09319 2.07804 2.05421 2.08147 2.04378 2.15792 2.10541 2.07970 2.09807 2.01405 2.17131 2.09783 2.15375 2.06694 2.06250 2.09050 2.11583 2.07679 2.09042 2.10975 2.08300 2.07759 2.11705 2.08854 2.23123 2.03507 2.01689 2.11356 2.09029 2.07933 2.10039 2.07331 2.10943 2.10736 2.09232 2.08351 2.11380 2.07618 2.09321 2.10032 2.09175 2.09111 2.09383 2.09352 2.09584 2.08856 2.09634 2.09828 1.94395 1.94405 1.83322 1.91334 1.91388 1.91384 -3.13871 0.00275 1.07169 -1.07036 -3.14094 -0.00326 3.13608 -3.13771 0.00163 -0.00029 -3.12949 3.13367 0.00446 0.08061 -3.05585 -3.05350 0.09322 -3.13844 0.00328 0.00543 -3.13603 -3.14119 -0.00112 0.00026 3.14033 0.00516 -3.13527 -3.13723 0.00552 3.14081 0.00010 0.00001 -3.14070 -3.14097 0.00033 -0.00013 3.14117 0.00386 -3.13643 3.13334 -0.00695 0.02747 -3.10296 -3.11931 0.03345 -0.00384 3.13646 3.13925 -0.00364 -3.13336 -0.00316 0.00708 3.13728 0.00008 -3.14133 3.14079 -0.00061 0.00016 3.14144 -3.14114 0.00015 -0.00005 -3.14134 3.14135 0.00007 -0.00006 3.14122 -3.14135 -0.00007 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 2.64979 2.76812 2.41221 2.67307 2.69312 2.85197 2.66851 2.06748 2.68232 2.77295 2.69663 2.69426 2.66179 2.06586 2.80942 2.67208 2.06751 2.59051 2.07995 2.07047 2.06740 2.65988 2.07029 2.66441 2.07263 2.67869 2.07050 2.67239 2.06995 2.07035 2.09316 2.09317 2.07804 2.05419 2.08147 2.04377 2.15792 2.10541 2.07969 2.09808 2.01403 2.17134 2.09782 2.15373 2.06695 2.06251 2.09049 2.11586 2.07677 2.09045 2.10973 2.08300 2.07760 2.11709 2.08849 2.23118 2.03506 2.01695 2.11356 2.09030 2.07932 2.10039 2.07333 2.10941 2.10736 2.09235 2.08348 2.11379 2.07620 2.09319 2.10033 2.09174 2.09112 2.09383 2.09351 2.09585 2.08856 2.09635 2.09828 1.94392 1.94402 1.83319 1.91340 1.91389 1.91385 -3.13865 0.00283 1.07154 -1.07055 -3.14110 -0.00319 3.13620 -3.13779 0.00160 -0.00029 -3.12954 3.13382 0.00457 0.07983 -3.05669 -3.05443 0.09223 -3.13850 0.00320 0.00532 -3.13617 -3.14118 -0.00106 0.00029 3.14041 0.00500 -3.13536 -3.13743 0.00539 3.14080 0.00006 0.00004 -3.14070 -3.14096 0.00035 -0.00016 3.14115 0.00381 -3.13651 3.13334 -0.00698 0.02741 -3.10310 -3.11931 0.03336 -0.00380 3.13653 3.13924 -0.00362 -3.13340 -0.00312 0.00697 3.13725 0.00006 -3.14135 3.14081 -0.00060 0.00018 3.14146 -3.14112 0.00015 -0.00005 -3.14135 3.14137 0.00006 -0.00008 3.14123 -3.14136 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003506 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.001894e-09 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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 5 18 8 4 7 8 5 19 9 10 13 14 11 20 12 11 21 12 22 23 24 15 25 16 26 17 27 17 28 29 30 31 32 1.4022 1.4648 1.2765 1.4145 1.4251 1.5092 1.4121 1.0941 1.4194 1.4674 1.427 1.4257 1.4086 1.0932 1.4867 1.414 1.0941 1.3708 1.1007 1.0956 1.094 1.4075 1.0955 1.4099 1.0968 1.4175 1.0957 1.4142 1.0954 1.0956 1.1077 1.1077 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 7 3 3 5 1 1 4 10 10 13 3 3 11 2 2 3 5 5 11 6 6 12 7 7 9 8 8 10 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 30 30 31 1 3 3 3 4 4 4 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 18 18 18 18 7 8 8 5 19 19 4 9 9 13 14 14 11 20 20 3 12 12 11 21 21 12 22 22 9 23 23 10 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 117.6975 119.2592 117.0998 123.6396 120.6308 119.1582 120.2108 115.3963 124.4067 120.1969 123.4009 118.4267 118.1724 119.7768 121.228 118.9914 119.7723 120.8799 119.3471 119.0374 121.2982 119.6643 127.8403 116.6007 115.559 121.0981 119.7649 119.1369 120.3437 118.7918 120.8614 120.7429 119.8808 119.3763 121.1116 118.9563 119.9321 120.3397 119.8483 119.8119 119.9675 119.95 120.0825 119.6659 120.1117 120.2224 111.38 111.3859 105.0359 109.6261 109.657 109.655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 5 5 5 7 7 8 8 4 4 8 8 4 4 7 7 3 3 19 19 1 1 4 4 13 13 14 14 10 10 14 14 10 10 13 13 3 3 20 20 2 2 3 3 5 5 21 21 6 6 22 22 6 6 25 25 6 6 26 26 13 13 27 27 14 14 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 18 18 18 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 9 30 31 32 5 19 5 19 11 20 11 20 2 12 2 12 1 9 1 9 11 21 11 21 12 22 12 22 15 25 15 25 16 26 16 26 9 23 9 23 10 24 10 24 7 23 7 23 8 24 8 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -179.8348 0.1574 61.4032 -61.3273 -179.9624 -0.1866 179.6844 -179.7775 0.0935 -0.0165 -179.3068 179.546 0.2558 4.6186 -175.0875 -174.9527 5.3413 -179.8193 0.1881 0.311 -179.6815 -179.9771 -0.0642 0.0148 179.9277 0.2958 -179.638 -179.7501 0.3161 179.9551 0.0055 0.0008 -179.9487 -179.9641 0.019 -0.0076 179.9756 0.2212 -179.7041 179.5274 -0.398 1.5742 -177.7864 -178.7231 1.9163 -0.2199 179.7059 179.8657 -0.2084 -179.5285 -0.1813 0.4058 179.753 0.0045 -179.985 179.9543 -0.0352 0.009 179.9915 -179.974 0.0085 -0.0031 -179.9855 179.9863 0.004 -0.0035 179.9787 -179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074726 0.000000 3.637185 2.346133 0.000000 2.386940 2.819821 1.380964 0.000000 1.360933 4.194926 2.391559 1.395025 0.000000 8.536603 4.289811 5.034892 6.198028 7.364785 0.000000 4.150736 3.530950 1.381039 2.416159 2.789804 5.255657 0.000000 4.854730 1.226076 1.482772 2.467804 3.746939 3.844385 2.467804 0.000000 2.386676 4.967620 2.761380 2.416182 1.395004 7.533335 2.415814 4.244152 0.000000 7.249085 2.836113 3.785984 4.879775 6.120218 1.454438 4.254585 2.465857 6.435904 0.000000 3.658456 4.702292 2.391467 2.789915 2.416110 6.591105 1.394676 3.746715 1.394827 5.634110 0.000000 6.089584 2.385388 2.543164 3.747575 4.891020 2.491996 2.919533 1.489487 5.108631 1.352042 4.289431 0.000000 8.883735 5.157361 5.345657 6.625386 7.623726 1.394939 5.201903 4.438928 7.537342 2.467785 6.425103 2.960236 0.000000 9.604271 5.105228 6.213800 7.270716 8.507488 1.394897 6.575383 4.911086 8.792909 2.467893 7.921168 3.712237 2.415981 0.000000 10.214453 6.515672 6.712844 7.988906 8.952012 2.416128 6.489276 5.828166 8.799720 3.746918 7.643477 4.345836 1.394907 2.789777 0.000000 10.846942 6.474512 7.422785 8.531718 9.715691 2.416122 7.634584 6.195357 9.896408 3.747013 8.937893 4.889186 2.789776 1.394939 2.416013 0.000000 11.122044 7.079118 7.636850 8.846915 9.913258 2.789869 7.597520 6.580708 9.899287 4.244307 8.816018 5.143535 2.415917 2.416102 1.394726 1.395013 0.000000 1.426812 6.431065 4.768472 3.671071 2.378184 9.711963 4.965279 6.107643 2.708472 8.480975 4.103052 7.253880 9.927373 10.839441 11.222887 12.037181 12.211476 0.000000 2.620505 2.589473 2.158298 1.086502 2.148871 6.385809 3.404391 2.693854 3.397156 5.002628 3.876374 4.077669 7.016730 7.304312 8.382344 8.624505 9.101415 4.038260 0.000000 5.234094 3.865813 2.175363 3.414039 3.873282 4.684181 1.084727 2.724871 3.381597 3.895439 2.126729 2.650304 4.424090 6.059776 5.655295 7.009359 6.838125 6.009364 4.323018 0.000000 2.693722 6.040685 3.844273 3.423318 2.192670 8.538314 3.371198 5.326849 1.084649 7.485474 2.110859 6.147579 8.458229 9.816599 9.676897 10.884226 10.821337 2.408519 4.326227 4.232171 0.000000 7.391199 2.525714 4.129284 5.037086 6.374384 2.157192 4.850356 2.661038 6.880172 1.087921 6.227596 2.111549 3.391747 2.655571 4.555485 4.037429 4.811547 8.704938 4.945616 4.638465 7.957149 0.000000 4.537644 5.641169 3.378246 3.876163 3.400665 7.044838 2.153771 4.619542 2.154500 6.249010 1.086279 4.930920 6.670712 8.415940 7.782335 9.321735 9.042130 4.728315 4.962627 2.439947 2.416715 6.943670 0.000000 6.189619 3.323244 2.720681 3.999102 4.918971 2.759389 2.614935 2.220797 4.870098 2.121777 3.878080 1.082056 2.714502 4.094572 4.034119 5.066670 5.042229 7.212883 4.542581 2.130177 5.831474 3.079416 4.347085 0.000000 8.295992 5.034422 4.786866 6.120036 6.988595 2.181588 4.410524 4.130451 6.747482 2.729776 5.553005 2.713114 1.086073 3.417090 2.125404 3.874856 3.381411 9.247720 6.658886 3.535601 7.617045 3.763397 5.699837 2.161380 0.000000 9.597475 4.907870 6.368559 7.286329 8.596395 2.166374 6.938547 4.969088 9.045600 2.703256 8.303352 4.019074 3.408460 1.087404 3.877047 2.143892 3.394310 10.900737 7.159198 6.558143 10.100341 2.454854 8.907938 4.617464 4.332158 0.000000 10.643732 7.283612 7.197189 8.504246 9.348739 3.400611 6.774733 6.482386 9.039866 4.620273 7.808342 5.009212 2.154551 3.875907 1.086139 3.400047 2.153634 11.554152 9.004523 5.861392 9.839911 5.504143 7.797310 4.506125 2.437681 4.963163 0.000000 11.702494 7.217745 8.344695 9.394189 10.617335 3.400384 8.640263 7.061538 10.870185 4.620143 9.956151 5.831739 3.875795 2.154309 3.400059 1.086020 2.154052 12.928521 9.401307 8.052845 11.872035 4.730698 10.373502 6.083283 4.960788 2.464448 4.296664 0.000000 12.153369 8.165140 8.681610 9.899351 10.937588 3.876008 8.582155 7.656538 10.875137 5.330447 9.761235 6.208799 3.400239 3.400330 2.154090 2.154196 1.086140 13.216367 10.169733 7.786746 11.769669 5.878866 9.923855 6.047332 4.271171 4.288233 2.480363 2.480752 0.000000 2.093803 6.712542 4.988604 4.033813 2.718838 10.002901 5.013953 6.369976 2.718286 8.770792 4.032710 7.518334 10.152928 11.186651 11.453703 12.379285 12.500653 1.095320 4.518967 5.998835 2.227108 9.008216 4.522878 7.460511 9.408246 11.288862 11.738181 13.303690 13.504277 0.000000 2.093826 6.847941 4.987141 4.032861 2.718386 9.752282 5.012246 6.368310 2.717200 8.618546 4.031178 7.355004 9.863168 10.900930 11.098631 12.030265 12.120155 1.095323 4.516282 6.009506 2.228193 8.953436 4.525148 7.171305 9.153206 11.034253 11.363642 12.938683 13.087476 1.819074 0.000000 2.038854 7.078644 5.642092 4.425339 3.273032 10.547419 5.977419 6.893084 3.788480 9.279187 5.182746 8.105425 10.845177 11.615402 12.151368 12.843484 13.088951 1.094962 4.568498 7.038573 3.486103 9.420458 5.823190 8.136229 10.213537 11.602058 12.524853 13.696584 14.104163 1.760246 1.760247 0.000000 1.4277075 0.1413658 0.1316667 -9.92025 -9.91603 -9.91196 -9.91132 -9.91118 -9.91090 -9.91062 -9.90878 -9.90824 -9.90552 -9.90287 -9.90109 -9.90089 -0.99645 -0.96034 -0.80077 -0.79467 -0.73738 -0.70598 -0.69866 -0.69081 -0.67528 -0.64380 -0.60378 -0.56890 -0.55841 -0.54948 -0.52656 -0.50218 -0.47549 -0.46836 -0.44651 -0.43854 -0.43139 -0.42958 -0.41540 -0.40975 -0.38923 -0.38657 -0.38382 -0.37487 -0.36901 -0.36022 -0.34735 -0.34298 -0.33653 -0.32833 -0.32246 -0.31167 -0.30679 -0.28679 -0.27921 -0.27399 -0.23883 -0.23494 -0.21429 -0.20042 -0.19411 -0.10337 -0.05039 -0.04378 -0.03103 -0.00598 0.04281 0.05304 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2.846774 2.454616 1.419426 7.798002 2.457815 4.354289 0.000000 7.346564 2.835876 3.842119 4.972964 6.257860 1.467372 4.400671 2.479631 6.619165 0.000000 3.758467 4.862518 2.451302 2.816053 2.441833 6.830358 1.408552 3.861522 1.414000 5.808338 0.000000 6.220808 2.405744 2.585950 3.850152 5.038539 2.549593 3.031479 1.486674 5.285977 1.370850 4.438982 0.000000 9.235296 5.284121 5.547263 6.896302 7.971830 1.427004 5.483522 4.577843 7.932477 2.548515 6.785233 3.095809 0.000000 9.804790 5.061809 6.325832 7.440839 8.741851 1.425747 6.778431 4.948815 9.077701 2.485509 8.181593 3.792269 2.447492 0.000000 10.635841 6.631726 6.947062 8.302206 9.361142 2.463945 6.812312 5.978570 9.266314 3.828309 8.068578 4.500137 1.407544 2.820046 0.000000 11.137256 6.459897 7.586945 8.763332 10.028416 2.469428 7.895665 6.271150 10.267088 3.791616 9.277005 5.009164 2.828455 1.409941 2.448161 0.000000 11.517824 7.140619 7.859102 9.147450 10.309444 2.853027 7.914837 6.710027 10.355916 4.319404 9.231898 5.298863 2.450743 2.445352 1.417502 1.414169 0.000000 1.464775 6.404322 4.907808 3.721162 2.453787 10.028274 5.136610 6.207903 2.887847 8.678848 4.300654 7.486502 10.418809 11.155547 11.803193 12.461561 12.761847 0.000000 2.584049 2.427508 2.169306 1.094060 2.178486 6.495133 3.438875 2.663509 3.447132 5.044455 3.910090 4.142188 7.235018 7.419879 8.636696 8.795684 9.340172 4.045479 0.000000 5.322974 4.105929 2.200361 3.450191 3.923645 4.828141 1.093207 2.846197 3.437735 4.027492 2.161428 2.714680 4.648095 6.226293 5.913817 7.224006 7.095638 6.202834 4.354721 0.000000 2.788978 6.143602 3.940756 3.453262 2.196655 8.847539 3.442432 5.448361 1.094081 7.697403 2.174331 6.354536 8.914396 10.145820 10.220852 11.314135 11.352688 2.586173 4.361964 4.328306 0.000000 7.313544 2.432429 4.113994 5.006312 6.380320 2.193398 4.962359 2.612927 6.960176 1.100660 6.339574 2.095860 3.503126 2.652669 4.657287 4.061216 4.885695 8.716550 4.837545 4.791355 8.053810 0.000000 4.656835 5.840636 3.444484 3.911683 3.432486 7.309121 2.171806 4.753766 2.169902 6.447439 1.095643 5.091426 7.056477 8.705778 8.244508 9.696920 9.497265 4.955690 5.005718 2.482343 2.488958 7.099434 0.000000 6.452410 3.367602 2.776511 4.174428 5.150154 2.840729 2.667019 2.230192 5.098292 2.148190 4.022822 1.094017 2.846124 4.238785 4.217021 5.262420 5.257909 7.588004 4.705300 2.001147 6.103803 3.086435 4.474374 0.000000 8.647300 5.196841 4.981021 6.378415 7.325951 2.189583 4.685864 4.271916 7.134336 2.794158 5.910520 2.819434 1.095546 3.445389 2.166625 3.923945 3.438701 9.744320 6.864758 3.757798 8.068585 3.876192 6.085770 2.205027 0.000000 9.682918 4.769356 6.408066 7.371504 8.734862 2.179414 7.072488 4.937384 9.235535 2.675790 8.479143 4.045895 3.440531 1.096787 3.916830 2.175800 3.439186 11.085379 7.190577 6.670790 10.323398 2.370169 9.114442 4.723176 4.352400 0.000000 11.137071 7.444046 7.467977 8.860197 9.813147 3.454456 7.133916 6.664624 9.566649 4.716585 8.288420 5.179881 2.171813 3.915708 1.095662 3.440513 2.180379 12.223300 9.300039 6.148480 10.458201 5.628464 8.321315 4.691650 2.490277 5.012492 0.000000 11.970979 7.165860 8.497764 9.611828 10.916615 3.458724 8.894967 7.121690 11.231207 4.659795 10.287943 5.948211 3.923822 2.174819 3.442603 1.095369 2.180047 13.328508 9.556023 8.265326 12.291462 4.733812 10.744524 6.290363 5.019314 2.504064 4.347826 0.000000 12.594218 8.234235 8.926003 10.227656 11.371748 3.948604 8.924408 7.799924 11.374425 5.414916 10.214679 6.378371 3.442207 3.439354 2.183536 2.181722 1.095580 13.823640 10.433668 8.064392 12.353607 5.959997 10.421722 6.282997 4.340107 4.345781 2.511855 2.514689 0.000000 2.134344 6.789796 5.142066 4.092215 2.780544 10.250104 5.192619 6.499147 2.877651 8.937714 4.229459 7.710557 10.569679 11.414230 11.937148 12.694210 12.937816 1.107659 4.540838 6.210212 2.384624 9.035716 4.751584 7.736309 9.852541 11.391087 12.310871 13.584681 13.986481 0.000000 2.134422 6.818877 5.141687 4.093594 2.780101 10.218054 5.190818 6.501559 2.874656 8.922855 4.227478 7.685586 10.509687 11.395824 11.869081 12.663628 12.884454 1.107667 4.545427 6.211041 2.379641 9.045309 4.750495 7.682882 9.778068 11.393097 12.225780 13.563101 13.927110 1.810533 0.000000 2.047077 6.933371 5.725858 4.425550 3.327897 10.781479 6.114059 6.911431 3.959687 9.388789 5.365834 8.266527 11.267231 11.839471 12.663976 13.178892 13.562372 1.099650 4.510330 7.196113 3.680018 9.319633 6.051655 8.465487 10.648066 11.684784 13.135589 14.001209 14.637040 1.804330 1.804314 0.000000 1.5509726 0.1327997 0.1225070 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7658 LenP2D= 24854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.215870278233 -767.311578422812 -0.095708144579 -767.396870741176 -0.085292318365 -765.139656586709 2.257214154467 -767.255356429660 -2.115699842951 -767.481388391263 -0.226031961603 -767.489853084210 -0.008464692947 -767.493344349643 -0.003491265432 -767.493595196329 -0.000250846686 -767.493601374406 -0.000006178077 -767.493686739270 -0.000085364864 -767.493686424613 0.000000314658 -767.493687096510 -0.000000671897 -767.493687135505 -0.000000038995 -767.493687160282 -0.000000024778 -767.493687162743 -0.000000002461 -767.493687162830 -0.000000000088 -767.493687162853 -0.000000000023 -767.493687163 18 7.648991198828e+02 -4.039314720820e+03 1.381231091644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26505994e-02 1.67613146e+00 -3.82391431e-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 8 8 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 1 1 0.006446060 -0.032276777 -0.008397668 -0.002214176 -0.065934808 0.013707650 -0.023983162 -0.009720587 -0.001042512 0.016401049 -0.015913127 -0.006485605 -0.000412787 0.011007189 0.002722943 0.021359495 -0.004750673 0.002647665 0.002668218 0.031087642 0.005670589 -0.006612017 0.046383260 -0.011372410 -0.001001408 0.023884006 0.004764336 -0.008785026 -0.004943711 0.001468693 -0.002554810 0.005745520 0.003340332 0.011824568 -0.005271523 0.002228524 -0.006540413 0.020945043 -0.000182182 -0.011084095 -0.011420001 -0.000778465 0.002438105 0.010388985 0.000913189 -0.007484587 -0.008028441 -0.002898691 -0.013691713 0.004577329 -0.002943281 0.019679617 -0.003429268 -0.005327441 -0.002080360 -0.005056734 0.000399428 -0.007437931 -0.000916545 0.001036065 0.006749677 -0.001032225 -0.002121379 0.005628446 -0.008201000 0.000666413 0.000911599 0.006104842 0.001369161 0.000626600 0.007514779 -0.002209640 0.007134037 -0.000308645 0.002129085 0.003517793 -0.005651989 0.000443244 -0.000869621 0.006420262 0.000623933 -0.005005076 -0.003813383 -0.001463842 -0.006087074 0.002555630 -0.000856546 0.000684924 0.007320575 0.005458237 -0.001120642 0.008963880 -0.002052169 0.000894709 -0.006229507 -0.001457657 0.065934808 0.012161197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.514288073049 -767.514356525097 -0.000068452047 -767.514312315619 0.000044209478 -767.514311430074 0.000000885545 -767.514312643701 -0.000001213627 -767.514312631471 0.000000012230 -767.514312676591 -0.000000045120 -767.514312677237 -0.000000000646 -767.514312677501 -0.000000000264 -767.514312677542 -0.000000000041 -767.514312678 10 7.636166959276e+02 -3.992365981571e+03 1.358583059255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85935 0.94626 0.90197 0.95365 1.16978 1.30439 0.13732 0.38374 0.47480 1.13254 0.85917 0.97445 0.86908 1.34086 1.04697 0.97585 0.46824 0.21910 0.36114 1.17439 0.81383 0.75482 0.46526 0.90793 0.90988 0.77740 -0.11248 -0.23086 0.21861 1.17433 0.81396 0.74878 0.59138 0.90205 0.95966 0.76515 0.09600 0.21380 0.21605 1.17447 0.81396 0.77520 0.32557 0.82923 0.89514 0.80537 -0.08163 -0.06448 0.19608 1.17438 0.81393 0.75789 0.42201 0.91382 0.91602 0.77064 -0.13310 -0.31496 0.21050 1.17436 0.81402 0.74948 0.55896 0.93423 0.90896 0.77483 0.13068 0.07374 0.24406 1.17459 0.81373 0.78695 0.37787 0.93496 0.85532 0.68658 0.04108 0.04883 0.18397 1.17434 0.81411 0.74922 0.53704 0.93906 0.89780 0.79178 0.12285 0.06481 0.27027 1.17444 0.81385 0.75988 0.57543 0.92365 0.96384 0.69893 -0.02037 0.16959 0.20871 1.17440 0.81407 0.75249 0.54017 0.91057 0.93377 0.76164 -0.03726 0.14796 0.23884 1.17435 0.81389 0.74951 0.55446 0.91169 0.93301 0.77633 0.02752 0.09937 0.26556 1.17439 0.81401 0.75285 0.56017 0.93446 0.92128 0.75228 0.11851 0.10766 0.23817 1.17441 0.81401 0.75523 0.55754 0.92096 0.93674 0.74441 0.05677 0.18014 0.24414 1.17441 0.81411 0.75493 0.53043 0.91392 0.93890 0.75179 -0.02908 0.14391 0.24438 1.17441 0.81413 0.75454 0.53504 0.93143 0.92312 0.75179 0.08258 0.03020 0.24118 1.17444 0.81414 0.75792 0.53318 0.93839 0.91331 0.74332 0.13013 -0.00954 0.23889 1.17435 0.81432 0.74840 0.68721 0.73809 0.93332 0.96389 0.09221 0.19807 0.18721 0.50446 0.19496 0.51862 0.26277 0.51527 0.24030 0.50859 0.22281 0.51601 0.25926 0.51889 0.27257 0.51752 0.25590 0.51502 0.24565 0.51569 0.25514 0.51558 0.25252 0.51534 0.25156 0.51165 0.26759 0.51169 0.26789 0.51273 0.23880 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 O O 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 H H -0.263606 -0.247401 0.321229 -0.481144 0.331079 0.468868 -0.363315 0.096125 -0.361265 -0.267960 -0.236666 -0.305707 -0.373774 -0.384357 -0.237701 -0.238401 -0.234179 -0.537054 0.300587 0.218612 0.244431 0.268597 0.224733 0.208537 0.226576 0.239327 0.229174 0.231898 0.233094 0.220762 0.220426 0.248474 0.00000 2.52059819e-02 1.66794226e+00 2.00350427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0641 4.2395 0.5092 4.2704 -61.6928 -101.5413 -111.9662 8.9060 0.4725 0.8792 30.0406 -9.8079 -20.2328 8.9060 0.4725 0.8792 87.4204 9.9036 24.7001 -28.8105 27.9538 5.0271 9.8917 -9.9009 13.6933 -3.0192 -7544.8589 -903.0885 -153.9195 111.5863 14.8062 -1.7144 -41.9546 48.7153 -59.3668 -1696.3214 -1852.8286 -197.2111 3.9407 26.7671 -13.2718 0 -767.5143127 7.743E-9 7.295E-6 22.3344854,-7.291907,-15.0425784,6.6213902,0.3512855,0.6536292 C01 [X(C16H14O2)] 0.025206 1.6679423 0.2003504 @ -0.000023788 -0.000017062 -0.000006140 -0.000002639 0.000010834 0.000005630 0.000002242 0.000003983 0.000007343 -0.000002735 0.000000008 0.000003705 0.000004426 0.000005517 0.000006463 -0.000014147 0.000006273 0.000004251 -0.000008399 -0.000004446 -0.000009913 0.000009823 -0.000016180 -0.000001998 0.000000810 -0.000006087 -0.000003867 0.000018714 -0.000005175 0.000006691 0.000000215 0.000004757 -0.000003023 -0.000013746 0.000004959 0.000000928 0.000011004 -0.000010244 -0.000004422 0.000008857 0.000001169 0.000001405 -0.000005475 0.000000232 -0.000002711 -0.000002449 0.000000316 0.000003816 -0.000000148 0.000000043 -0.000002564 0.000031034 0.000022277 0.000008126 0.000000636 -0.000001149 0.000003222 -0.000000917 0.000001646 -0.000001122 -0.000002402 0.000005295 -0.000005296 -0.000003863 -0.000001502 0.000003493 0.000000438 0.000001949 -0.000008626 0.000000349 0.000003345 -0.000002803 -0.000000641 0.000002928 -0.000004260 -0.000001768 -0.000002020 0.000005682 0.000000808 0.000000261 -0.000005927 0.000000928 -0.000002271 0.000004170 -0.000000577 -0.000000584 -0.000001453 -0.000003749 -0.000000365 -0.000002128 -0.000001907 -0.000006854 -0.000002093 -0.000000937 -0.000001851 0.000003420 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000098032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15901.inp" -scrdir="/scratch/" chk=000098032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098032 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 16 16 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 1 1 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 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 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 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 (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| 0.000095 0.000023 0.099581 0.030620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.028547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.6519071764 208 488 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965768 0.000000 3.693959 2.412533 0.000000 2.378791 2.793146 1.414528 0.000000 1.402203 4.204656 2.455686 1.412112 0.000000 8.735057 4.298287 5.134683 6.357101 7.584739 0.000000 4.229803 3.722124 1.425144 2.450004 2.830705 5.439256 0.000000 4.868111 1.276490 1.509199 2.494705 3.808840 3.885277 2.586830 0.000000 2.496050 5.073135 2.846774 2.454616 1.419426 7.798002 2.457815 4.354289 0.000000 7.346564 2.835876 3.842120 4.972965 6.257860 1.467371 4.400672 2.479631 6.619166 0.000000 3.758467 4.862518 2.451302 2.816053 2.441833 6.830358 1.408551 3.861522 1.414000 5.808338 0.000000 6.220809 2.405744 2.585951 3.850152 5.038539 2.549593 3.031479 1.486674 5.285978 1.370850 4.438981 0.000000 9.235296 5.284120 5.547263 6.896302 7.971830 1.427004 5.483522 4.577843 7.932478 2.548514 6.785233 3.095808 0.000000 9.804791 5.061809 6.325832 7.440839 8.741851 1.425747 6.778431 4.948815 9.077702 2.485509 8.181592 3.792269 2.447492 0.000000 10.635841 6.631726 6.947063 8.302206 9.361142 2.463946 6.812312 5.978570 9.266315 3.828309 8.068578 4.500137 1.407544 2.820047 0.000000 11.137255 6.459896 7.586944 8.763332 10.028415 2.469428 7.895665 6.271149 10.267088 3.791615 9.277004 5.009164 2.828455 1.409941 2.448162 0.000000 11.517824 7.140618 7.859102 9.147449 10.309443 2.853027 7.914836 6.710027 10.355916 4.319404 9.231897 5.298863 2.450743 2.445351 1.417502 1.414169 0.000000 1.464775 6.404322 4.907808 3.721162 2.453787 10.028273 5.136610 6.207902 2.887847 8.678848 4.300653 7.486502 10.418808 11.155547 11.803192 12.461560 12.761846 0.000000 2.584049 2.427509 2.169306 1.094059 2.178485 6.495133 3.438875 2.663509 3.447131 5.044455 3.910090 4.142188 7.235018 7.419879 8.636697 8.795684 9.340172 4.045478 0.000000 5.322975 4.105929 2.200361 3.450191 3.923645 4.828141 1.093207 2.846197 3.437736 4.027492 2.161428 2.714680 4.648095 6.226293 5.913817 7.224005 7.095638 6.202834 4.354721 0.000000 2.788979 6.143602 3.940756 3.453262 2.196655 8.847539 3.442432 5.448361 1.094081 7.697403 2.174331 6.354537 8.914396 10.145820 10.220852 11.314135 11.352687 2.586173 4.361964 4.328307 0.000000 7.313543 2.432428 4.113993 5.006312 6.380319 2.193398 4.962358 2.612927 6.960176 1.100659 6.339573 2.095860 3.503125 2.652669 4.657287 4.061215 4.885695 8.716549 4.837545 4.791354 8.053809 0.000000 4.656836 5.840637 3.444485 3.911684 3.432487 7.309122 2.171806 4.753766 2.169903 6.447440 1.095644 5.091427 7.056477 8.705778 8.244508 9.696920 9.497265 4.955690 5.005718 2.482343 2.488958 7.099434 0.000000 6.452410 3.367602 2.776511 4.174428 5.150154 2.840729 2.667019 2.230192 5.098292 2.148190 4.022822 1.094017 2.846123 4.238785 4.217021 5.262420 5.257908 7.588004 4.705300 2.001147 6.103803 3.086434 4.474375 0.000000 8.647300 5.196841 4.981021 6.378415 7.325951 2.189584 4.685863 4.271916 7.134336 2.794158 5.910519 2.819434 1.095546 3.445389 2.166625 3.923945 3.438700 9.744319 6.864758 3.757797 8.068585 3.876192 6.085770 2.205026 0.000000 9.682918 4.769356 6.408066 7.371504 8.734862 2.179413 7.072488 4.937384 9.235536 2.675790 8.479143 4.045895 3.440531 1.096787 3.916830 2.175799 3.439186 11.085379 7.190577 6.670790 10.323399 2.370170 9.114443 4.723177 4.352400 0.000000 11.137072 7.444046 7.467978 8.860198 9.813147 3.454457 7.133916 6.664625 9.566650 4.716585 8.288420 5.179881 2.171814 3.915709 1.095662 3.440513 2.180379 12.223300 9.300039 6.148480 10.458201 5.628464 8.321316 4.691650 2.490278 5.012492 0.000000 11.970979 7.165859 8.497764 9.611828 10.916614 3.458724 8.894967 7.121689 11.231208 4.659795 10.287942 5.948210 3.923822 2.174818 3.442604 1.095369 2.180048 13.328508 9.556023 8.265326 12.291462 4.733812 10.744525 6.290363 5.019314 2.504064 4.347826 0.000000 12.594218 8.234234 8.926002 10.227655 11.371747 3.948604 8.924408 7.799924 11.374426 5.414915 10.214679 6.378371 3.442207 3.439353 2.183536 2.181722 1.095580 13.823639 10.433668 8.064391 12.353607 5.959996 10.421722 6.282997 4.340107 4.345781 2.511854 2.514689 0.000000 2.134344 6.789797 5.142066 4.092215 2.780544 10.250104 5.192620 6.499147 2.877650 8.937714 4.229459 7.710557 10.569679 11.414230 11.937148 12.694210 12.937816 1.107659 4.540837 6.210212 2.384624 9.035715 4.751585 7.736309 9.852541 11.391087 12.310872 13.584681 13.986481 0.000000 2.134423 6.818878 5.141687 4.093595 2.780102 10.218054 5.190819 6.501560 2.874656 8.922856 4.227478 7.685587 10.509687 11.395825 11.869082 12.663628 12.884454 1.107667 4.545427 6.211042 2.379641 9.045309 4.750496 7.682882 9.778068 11.393098 12.225781 13.563101 13.927110 1.810533 0.000000 2.047078 6.933372 5.725858 4.425550 3.327898 10.781479 6.114059 6.911431 3.959687 9.388789 5.365834 8.266528 11.267231 11.839472 12.663977 13.178892 13.562372 1.099650 4.510330 7.196114 3.680018 9.319633 6.051655 8.465488 10.648066 11.684785 13.135590 14.001209 14.637040 1.804330 1.804314 0.000000 C16H14O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,11,13,14,7,9,10,12,4,6,3,5,8,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;;s3;s2s3;s5;s6;s7s9;s8s10;s6;s6;s13;s14;s15s16;s1;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5509725 0.1327997 0.1225070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7658 LenP2D= 24854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.256495381459 -767.339839358215 -0.083343976756 -767.386844867557 -0.047005509342 -765.329286639071 2.057558228486 -767.290743940669 -1.961457301599 -767.496337551552 -0.205593610883 -767.507783504219 -0.011445952667 -767.513854431055 -0.006070926836 -767.514249405851 -0.000394974795 -767.514262459774 -0.000013053923 -767.514314606983 -0.000052147210 -767.514313231074 0.000001375910 -767.514315181207 -0.000001950133 -767.514315191927 -0.000000010720 -767.514315221205 -0.000000029278 -767.514315234388 -0.000000013183 -767.514315234668 -0.000000000280 -767.514315234659 0.000000000009 -767.514315234670 -0.000000000011 -767.514315235 19 7.636166550673e+02 -3.992365898347e+03 1.358583020869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811915. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 1.10D+03 2.33D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.91D+02 3.04D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 8.04D-01 8.28D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 5.68D-04 2.62D-03. 72 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 1.58D-07 2.96D-05. 15 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 1.21D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.88D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.326 0.827 180.016 -0.332 0.530 74.310 653.182 11.470 421.303 -1.322 1.206 110.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.700S 2017-06-21T17:30:46.000+02:00 -18.79548 -18.73898 -9.98019 -9.97043 -9.95405 -9.92936 -9.92221 -9.92047 -9.92011 -9.91915 -9.91881 -9.91794 -9.91756 -9.91700 -9.91669 -9.91205 -9.91015 -9.90407 -0.97171 -0.93241 -0.79135 -0.78301 -0.73198 -0.69841 -0.69193 -0.68716 -0.67317 -0.63660 -0.60220 -0.56611 -0.55573 -0.54614 -0.52435 -0.49365 -0.47219 -0.46763 -0.44025 -0.43446 -0.43081 -0.41611 -0.41174 -0.40847 -0.38602 -0.38466 -0.38286 -0.36877 -0.36360 -0.36033 -0.34430 -0.33983 -0.33009 -0.32956 -0.31837 -0.31431 -0.30472 -0.28259 -0.28177 -0.27344 -0.23873 -0.23125 -0.21260 -0.19939 -0.19656 -0.11235 -0.05992 -0.04821 -0.03647 -0.00977 0.03875 0.04137 0.07348 0.08598 0.08908 0.09842 0.10478 0.11566 0.12117 0.12609 0.13086 0.13312 0.14445 0.15528 0.16144 0.16535 0.17293 0.18223 0.18428 0.19345 0.20043 0.21540 0.22416 0.22696 0.22822 0.24173 0.24746 0.25296 0.25515 0.27078 0.27211 0.27854 0.28404 0.29367 0.29623 0.29728 0.30985 0.31540 0.31899 0.32524 0.33386 0.33698 0.34434 0.34918 0.35547 0.36120 0.36635 0.36897 0.37123 0.38062 0.38944 0.39233 0.39359 0.39761 0.40608 0.40916 0.41952 0.42061 0.42898 0.43796 0.44840 0.46291 0.46488 0.47021 0.48222 0.48927 0.49106 0.50831 0.51179 0.53563 0.56379 0.56571 0.57969 0.60144 0.61174 0.62275 0.63941 0.64406 0.65924 0.66729 0.69150 0.70025 0.72767 0.74202 0.77195 0.77823 0.79538 0.81902 0.83712 0.85626 0.87289 0.89613 0.91143 0.92612 0.93051 0.94456 0.96937 0.97906 1.01375 1.02296 1.02637 1.03871 1.04082 1.05225 1.07695 1.09368 1.11221 1.12540 1.14428 1.16714 1.18142 1.21882 1.24494 1.27707 1.28561 1.34864 1.39361 1.44783 1.47040 1.51247 1.68067 1.77964 22.24981 22.39108 22.48454 22.50811 22.51454 22.54087 22.54229 22.57983 22.61723 22.63950 22.67331 22.69642 22.71402 22.75428 22.77840 22.78488 41.55396 41.56018 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 O O 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 H H -0.263583 -0.247404 0.321379 -0.481252 0.331030 0.468855 -0.363439 0.096145 -0.361228 -0.267986 -0.236674 -0.305665 -0.373768 -0.384356 -0.237715 -0.238399 -0.234170 -0.537068 0.300634 0.218619 0.244402 0.268604 0.224750 0.208526 0.226580 0.239336 0.229183 0.231900 0.233091 0.220768 0.220434 0.248473 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 O O C C C C C C C C C C C C C C C C -0.263583 -0.247404 0.321379 -0.180618 0.331030 0.468855 -0.144820 0.096145 -0.116826 0.000618 -0.011925 -0.097139 -0.147188 -0.145020 -0.008532 -0.006500 -0.001080 0.152607 0.00000 -2.83575651e-02 1.67975363e+00 2.60987890e-02 3.82326227e+02 8.27328976e-01 1.80015839e+02 -3.32210354e-01 5.29638970e-01 7.43102795e+01 -5.6393 -0.0012 -0.0011 -0.0010 3.6428 4.8821 12.2164 27.2117 49.9370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6745 27.1716 49.9188 79.6927 91.0444 113.4245 146.9484 182.1571 201.2704 205.0402 241.8008 262.5038 275.9992 289.0732 402.5907 416.6598 433.3347 434.7708 489.5845 526.7416 545.3051 548.5935 562.8947 615.0960 654.3414 679.7369 691.7684 714.8267 744.4589 772.7142 797.2159 829.9117 847.2204 877.5240 884.2454 892.6204 927.4968 942.7274 968.1717 979.9734 980.0870 987.9034 997.5488 997.8038 1017.8457 1024.8455 1053.5205 1083.1146 1098.7517 1111.8473 1149.7983 1171.7056 1174.3091 1189.2001 1193.4010 1220.7783 1246.3397 1281.4401 1305.0700 1327.1942 1336.2652 1386.6092 1396.6870 1427.6775 1438.9540 1443.1390 1467.8679 1472.8508 1473.8201 1484.8868 1521.4353 1579.8054 1581.7650 1609.8231 1615.4165 1637.2443 2958.0485 3045.7116 3095.6457 3125.4442 3126.9035 3129.0597 3134.6042 3141.2573 3150.4098 3153.1494 3163.8494 3167.5652 3169.4813 3174.9230 4.7544 4.3720 5.0784 3.3467 6.0474 3.0935 5.0919 2.6584 4.1104 2.6034 4.2123 1.6725 3.0535 5.0194 2.7554 6.9687 4.0524 3.7378 2.8589 5.0383 4.9595 4.5527 6.7622 6.4318 7.1540 2.4929 1.8304 1.9032 6.9891 1.7513 1.9671 5.3607 1.2811 1.5145 1.7638 4.2692 1.4414 1.5290 1.3437 2.0530 2.4678 6.1770 4.9029 1.4086 1.2359 2.2136 1.9753 1.6101 1.7442 1.2596 1.5349 1.6819 1.0717 1.1672 1.2096 1.7108 3.0111 1.3892 2.0995 1.6918 1.3008 6.9572 8.6611 1.7962 2.0193 1.8069 1.0515 1.2959 1.7179 2.3154 9.3008 5.7590 5.8447 5.9564 6.7013 5.6327 1.0332 1.1039 1.0892 1.0855 1.0990 1.0874 1.0869 1.0918 1.0934 1.0940 1.0908 1.1016 1.0917 1.0959 0.0003 0.0019 0.0075 0.0125 0.0295 0.0234 0.0648 0.0520 0.0981 0.0645 0.1451 0.0679 0.1370 0.2471 0.2631 0.7128 0.4483 0.4163 0.4037 0.8236 0.8689 0.8073 1.2624 1.4337 1.8047 0.6786 0.5161 0.5730 2.2822 0.6161 0.7366 2.1754 0.5418 0.6871 0.8126 2.0041 0.7306 0.8007 0.7421 1.1617 1.3967 3.5519 2.8746 0.8263 0.7544 1.3698 1.2917 1.1129 1.2406 0.9175 1.1956 1.3605 0.8707 0.9726 1.0150 1.5021 2.7558 1.3440 2.1069 1.7557 1.3685 7.8812 9.9545 2.1570 2.4635 2.2171 1.3348 1.6563 2.1986 3.0079 12.6846 8.4685 8.6158 9.0948 10.3033 8.8959 5.3264 6.0336 6.1496 6.2476 6.3312 6.2731 6.2923 6.3472 6.3941 6.4086 6.4333 6.5121 6.4613 6.5087 0.2118 1.8221 0.6977 3.4963 0.1437 2.1477 1.4471 0.1276 0.5956 1.3650 0.4753 0.4378 1.6742 13.5145 0.0218 0.1940 2.0185 2.0648 15.2607 5.7926 2.2906 0.8299 43.2902 0.1496 1.5557 4.1579 68.9130 0.3799 47.6346 115.5547 4.1514 11.3858 0.3801 6.6341 15.1702 2.0289 0.0008 13.8995 0.4311 3.6258 5.0353 16.2266 130.7310 14.1837 40.3817 8.8547 6.5012 5.1421 9.9257 0.2408 10.7795 27.0643 1.0342 9.8739 12.9065 59.4473 392.4753 15.9166 128.4045 97.8985 62.4921 27.5849 10.5626 64.0078 17.9317 76.3780 13.8687 7.1269 35.4558 28.2580 298.7188 5.9562 32.5587 3.2186 6.7970 312.6529 77.3233 49.8111 0.8562 4.9943 26.0727 0.3879 9.1145 8.5577 7.1156 32.5915 21.4547 35.3902 3.5892 21.2069 8 8 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 1 1 -0.01 -0.02 -0.20 0.00 0.01 0.14 0.00 0.01 0.09 0.00 0.00 -0.04 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.02 0.22 0.00 0.01 0.09 -0.01 0.00 0.07 0.00 0.01 0.07 -0.01 0.01 0.21 0.00 0.01 0.03 0.01 0.01 -0.14 0.00 -0.01 0.08 0.02 0.00 -0.20 0.00 -0.02 0.02 0.01 -0.01 -0.12 -0.01 -0.03 -0.21 0.00 0.00 -0.13 0.00 0.03 0.34 -0.01 0.00 0.07 -0.01 0.00 0.16 -0.01 0.02 0.32 0.01 0.02 -0.06 0.02 0.02 -0.21 -0.01 -0.02 0.19 0.03 0.00 -0.32 -0.01 -0.03 0.08 0.01 -0.02 -0.17 0.04 0.06 -0.17 -0.07 -0.11 -0.16 -0.01 -0.04 -0.34 -0.01 0.01 -0.04 0.00 -0.01 0.19 0.00 -0.01 0.07 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.14 0.01 0.00 -0.09 0.00 -0.01 0.06 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