Gaussian 09 GINC-KIMIK2022 CBGUSER 000228052 EM64L-G09RevD.01 7-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 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-609.inp" -scrdir="/scratch/" chk=000228052.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 000228052 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 14 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 6 12 3 4 6 5 9 7 19 20 8 21 22 10 8 23 24 11 25 11 26 27 13 28 14 15 16 29 17 30 18 31 18 32 33 1.4313 1.2952 1.4047 1.5029 1.4168 1.5057 1.4057 1.4961 1.1142 1.1174 1.4978 1.1141 1.114 1.4052 1.3349 1.0897 1.089 1.3943 1.088 1.3961 1.0871 1.089 1.4816 1.1042 1.4064 1.4041 1.3961 1.0889 1.3976 1.0929 1.3996 1.0887 1.3979 1.089 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 3 3 4 2 2 5 2 2 2 7 7 19 3 3 3 8 8 21 1 1 2 4 4 8 5 5 7 3 3 11 6 6 11 9 9 10 1 1 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 4 4 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 12 4 6 6 5 9 9 7 19 20 19 20 20 8 21 22 21 22 22 2 10 10 8 23 23 7 24 24 11 25 25 11 26 26 10 27 27 13 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 121.6751 121.8395 118.7291 119.4314 121.6634 120.1389 118.1976 114.7081 109.3864 108.7038 109.2793 109.468 104.8309 114.7188 109.0989 109.0744 108.9457 108.9681 105.6462 118.0921 120.9414 120.7891 123.5961 114.6528 121.751 123.4303 114.6897 121.88 120.5413 119.7912 119.6672 119.5744 120.2458 120.1674 120.2254 119.999 119.7756 119.9143 125.4011 114.6814 118.7216 121.6382 119.6396 120.0237 120.2715 119.7044 120.0389 119.5989 120.362 120.1639 119.8974 119.9387 120.1721 119.786 120.0419 119.9616 119.9753 120.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 9 9 9 2 2 5 5 2 2 19 19 20 20 3 3 21 21 22 22 1 1 2 2 4 4 23 23 3 3 25 25 6 6 26 26 1 1 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 12 12 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 10 13 28 5 9 5 9 7 19 20 7 19 20 1 10 1 10 8 21 22 8 21 22 11 25 11 25 8 23 8 23 8 23 7 24 7 24 7 24 11 26 11 26 5 24 5 24 10 27 10 27 9 27 9 27 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 129.8624 -54.941 178.8691 -1.8139 -0.1414 179.7703 179.848 -0.2403 -1.548 121.6273 -124.4429 178.4626 -58.362 55.5677 175.3734 0.1691 -4.637 -179.8412 1.7357 124.2589 -120.7981 -178.1776 -55.6543 59.2886 -0.0422 -179.8267 179.8725 0.088 1.6717 -178.301 -121.5611 58.4662 124.1546 -55.8182 -1.6776 178.2834 -124.2835 55.6775 120.9135 -59.1255 -174.8811 3.8413 0.1858 178.9082 -0.0397 -179.998 179.9313 -0.0271 0.4041 -179.6278 -179.8111 0.157 -0.4724 179.5594 -179.1958 0.836 165.7044 -14.5609 -13.6828 166.0518 179.8092 -0.403 0.0692 179.857 -179.6843 0.4768 0.0479 -179.791 -0.1473 179.8691 -179.9364 0.0801 -0.0873 179.9536 179.7505 -0.2087 0.1082 -179.8975 -179.9083 0.0861 0.0094 -179.9849 179.9685 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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= 9591 NPrTT= 49251 LenC2= 8415 LenP2D= 27609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00663 0.00749 0.01083 0.01243 0.01305 0.01538 0.01599 0.01689 0.01714 0.01850 0.01913 0.01991 0.02029 0.02067 0.02069 0.02084 0.02091 0.02102 0.02105 0.02112 0.02113 0.02121 0.02130 0.02157 0.03217 0.03911 0.04208 0.04683 0.06635 0.06736 0.10332 0.10373 0.11263 0.11461 0.15105 0.15848 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16031 0.21857 0.21989 0.21999 0.22015 0.22144 0.22446 0.23216 0.23579 0.23884 0.24669 0.24910 0.24966 0.26513 0.30718 0.31356 0.31812 0.32117 0.32169 0.32172 0.32400 0.32790 0.33225 0.34420 0.34566 0.34858 0.34928 0.34933 0.34943 0.34957 0.34959 0.35023 0.35096 0.35359 0.39674 0.40096 0.41215 0.41653 0.41859 0.43620 0.44689 0.45107 0.45316 0.45765 0.45968 0.46241 0.48779 0.57024 0.68504 RFO step: Lambda=-3.06867921D-07. 1 2 3 0.00153996 0.00000171 0.00000000 0.00000142 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.68646 2.47527 2.67804 2.87496 2.70708 2.88386 2.68305 2.85588 2.09847 2.09752 2.85744 2.09976 2.10080 2.68679 2.56231 2.07587 2.07563 2.66341 2.07329 2.66387 2.07113 2.07044 2.78477 2.10089 2.68698 2.69064 2.66681 2.07416 2.66039 2.06892 2.67296 2.07023 2.68000 2.07070 2.07081 2.12317 2.13327 2.07973 2.07015 2.12554 2.08903 2.06858 1.99241 1.91375 1.89703 1.91084 1.93010 1.81094 1.99635 1.90480 1.90729 1.90978 1.90890 1.82928 2.05308 2.12678 2.10127 2.16219 2.03408 2.08690 2.15488 2.03730 2.09100 2.11287 2.07899 2.09124 2.09241 2.08805 2.10161 2.09089 2.09727 2.09494 2.13617 2.12579 2.02104 2.08438 2.11898 2.07982 2.10363 2.08427 2.09528 2.09821 2.06268 2.12229 2.09312 2.09494 2.09513 2.09899 2.09347 2.09073 2.09260 2.09506 2.09552 2.51734 -0.69283 3.05794 -0.10509 0.00545 3.13806 3.13855 -0.01203 -0.04752 2.10359 -2.21097 3.10253 -1.02955 0.93908 3.09352 0.01946 -0.05626 -3.13032 0.03853 2.18420 -2.10790 -3.09417 -0.94851 1.04258 -0.00238 -3.12984 3.13052 0.00306 0.04728 -3.09976 -2.10540 1.03074 2.19287 -0.95418 -0.04039 3.10382 -2.18336 0.96085 2.10517 -1.03381 -3.08358 0.00737 -0.01243 3.07852 -0.00328 3.13562 -3.13926 -0.00036 0.00959 -3.11800 3.13695 0.00936 -0.00211 3.12550 -3.09266 0.03495 3.11317 -0.03059 -0.00819 3.13124 3.14018 -0.00190 0.00070 -3.14138 -3.14047 -0.00031 -0.00104 3.13912 -0.00010 3.14139 -3.14120 0.00028 0.00079 3.14142 -3.13933 0.00131 -0.00017 -3.14114 3.14153 0.00055 -0.00018 3.14080 -3.14081 0.00017 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00015 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00016 -0.00008 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00012 0.00010 -0.00003 -0.00002 0.00007 -0.00004 -0.00006 -0.00009 0.00001 0.00002 -0.00012 0.00001 0.00002 0.00005 -0.00008 -0.00006 -0.00005 -0.00003 -0.00007 -0.00013 -0.00005 -0.00004 0.00017 -0.00011 0.00002 -0.00003 -0.00002 -0.00007 -0.00004 -0.00004 -0.00011 -0.00003 -0.00005 -0.00004 -0.00004 0.00039 -0.00014 0.00006 0.00008 0.00004 0.00000 -0.00004 0.00008 -0.00008 -0.00003 0.00003 -0.00004 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00025 0.00040 -0.00015 0.00000 -0.00009 0.00009 -0.00003 -0.00009 0.00013 -0.00002 0.00003 -0.00002 0.00008 0.00013 -0.00021 0.00003 -0.00003 0.00001 0.00001 0.00023 -0.00025 0.00000 0.00011 -0.00011 0.00007 0.00000 -0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00077 -0.00072 -0.00062 0.00005 -0.00002 0.00009 -0.00001 0.00010 -0.00013 -0.00008 -0.00011 -0.00014 -0.00009 -0.00012 0.00017 0.00009 0.00017 0.00010 0.00015 0.00015 0.00018 0.00004 0.00004 0.00007 -0.00017 -0.00017 -0.00006 -0.00006 0.00016 0.00020 0.00018 0.00022 0.00014 0.00018 -0.00012 -0.00018 -0.00015 -0.00021 -0.00013 -0.00019 -0.00026 -0.00027 -0.00021 -0.00022 -0.00003 0.00003 -0.00007 -0.00001 0.00005 0.00008 0.00005 0.00008 0.00014 0.00011 0.00015 0.00011 0.00082 0.00093 0.00018 0.00030 -0.00001 -0.00001 -0.00012 -0.00012 -0.00011 -0.00006 0.00000 0.00005 0.00013 0.00011 0.00012 0.00010 0.00011 0.00020 0.00006 0.00015 -0.00002 -0.00012 0.00000 -0.00010 -0.00010 0.00000 -0.00020 -0.00010 -0.00027 -0.00015 0.00004 -0.00001 0.00005 0.00002 0.00009 -0.00002 0.00010 -0.00003 0.00011 -0.00004 0.00006 -0.00012 0.00000 0.00004 0.00002 0.00002 0.00003 0.00008 0.00008 0.00006 -0.00016 0.00004 0.00002 -0.00006 0.00003 0.00007 -0.00003 0.00006 0.00007 0.00003 0.00007 0.00004 0.00003 0.00009 -0.00011 0.00013 -0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00011 0.00006 -0.00002 0.00015 -0.00015 0.00005 -0.00003 -0.00011 0.00011 0.00004 -0.00008 -0.00007 0.00026 -0.00021 0.00000 -0.00019 0.00018 -0.00014 -0.00001 0.00016 -0.00015 0.00019 -0.00005 0.00016 0.00001 -0.00016 0.00003 -0.00003 0.00000 -0.00004 0.00018 -0.00014 -0.00013 0.00007 0.00006 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00007 0.00001 0.00000 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0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00048 -0.00024 0.00019 0.00005 0.00001 0.00003 -0.00004 0.00014 -0.00019 0.00003 0.00001 0.00011 -0.00012 0.00008 -0.00001 -0.00011 0.00009 0.00000 -0.00006 -0.00033 0.00066 -0.00035 0.00000 -0.00028 0.00028 -0.00018 -0.00010 0.00028 -0.00017 0.00023 -0.00006 0.00024 0.00014 -0.00037 0.00006 -0.00007 0.00000 -0.00002 0.00042 -0.00039 -0.00013 0.00018 -0.00005 0.00004 0.00005 -0.00009 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00005 -0.00004 0.00008 -0.00004 0.00008 -0.00019 -0.00159 -0.00123 0.00015 0.00001 -0.00012 -0.00026 -0.00244 -0.00247 -0.00270 -0.00218 -0.00221 -0.00244 0.00027 0.00048 0.00001 0.00023 0.00223 0.00239 0.00226 0.00237 0.00253 0.00240 0.00007 0.00030 -0.00007 0.00017 0.00242 0.00237 0.00256 0.00251 0.00264 0.00259 -0.00234 -0.00231 -0.00245 -0.00242 -0.00242 -0.00240 -0.00025 -0.00014 -0.00052 -0.00041 -0.00002 -0.00004 0.00004 0.00002 -0.00011 0.00033 -0.00034 0.00010 0.00033 -0.00010 0.00021 -0.00023 -0.00040 -0.00011 -0.00074 -0.00046 0.00026 0.00000 -0.00002 -0.00028 -0.00033 -0.00021 -0.00004 0.00008 0.00002 0.00015 0.00028 0.00041 0.00011 0.00022 -0.00001 0.00010 0.00005 0.00012 -0.00008 -0.00001 -0.00011 -0.00018 -0.00023 -0.00030 2.68630 2.47522 2.67805 2.87494 2.70719 2.88383 2.68308 2.85577 2.09857 2.09750 2.85743 2.09974 2.10088 2.68671 2.56223 2.07585 2.07560 2.66339 2.07325 2.66382 2.07115 2.07046 2.78477 2.10082 2.68702 2.69056 2.66682 2.07416 2.66032 2.06894 2.67292 2.07023 2.68002 2.07070 2.07080 2.12365 2.13302 2.07992 2.07021 2.12555 2.08906 2.06854 1.99255 1.91356 1.89705 1.91085 1.93021 1.81082 1.99643 1.90479 1.90718 1.90987 1.90890 1.82922 2.05275 2.12745 2.10092 2.16219 2.03380 2.08718 2.15470 2.03719 2.09129 2.11271 2.07921 2.09117 2.09265 2.08818 2.10124 2.09094 2.09720 2.09495 2.13614 2.12621 2.02065 2.08425 2.11916 2.07977 2.10367 2.08432 2.09519 2.09824 2.06269 2.12226 2.09310 2.09492 2.09517 2.09904 2.09347 2.09068 2.09256 2.09514 2.09549 2.51742 -0.69302 3.05635 -0.10631 0.00560 3.13806 3.13844 -0.01229 -0.04996 2.10112 -2.21367 3.10035 -1.03176 0.93664 3.09379 0.01995 -0.05625 -3.13009 0.04076 2.18659 -2.10564 -3.09180 -0.94597 1.04498 -0.00230 -3.12953 3.13045 0.00322 0.04971 -3.09740 -2.10284 1.03324 2.19551 -0.95159 -0.04272 3.10151 -2.18581 0.95842 2.10275 -1.03620 -3.08383 0.00723 -0.01295 3.07810 -0.00329 3.13558 -3.13922 -0.00034 0.00948 -3.11768 3.13661 0.00945 -0.00178 3.12540 -3.09245 0.03472 3.11277 -0.03070 -0.00893 3.13078 3.14043 -0.00190 0.00068 3.14153 -3.14080 -0.00052 -0.00108 3.13920 -0.00008 3.14154 -3.14092 0.00069 0.00090 -3.14154 -3.13934 0.00141 -0.00012 -3.14102 3.14145 0.00054 -0.00029 3.14062 -3.14104 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.007605 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.812316e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 6 12 3 4 6 5 9 7 19 20 8 21 22 10 8 23 24 11 25 11 26 27 13 28 14 15 16 29 17 30 18 31 18 32 33 1.4216 1.3099 1.4172 1.5214 1.4325 1.5261 1.4198 1.5113 1.1105 1.11 1.5121 1.1111 1.1117 1.4218 1.3559 1.0985 1.0984 1.4094 1.0971 1.4097 1.096 1.0956 1.4736 1.1117 1.4219 1.4238 1.4112 1.0976 1.4078 1.0948 1.4145 1.0955 1.4182 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 3 3 4 2 2 5 2 2 2 7 7 19 3 3 3 8 8 21 1 1 2 4 4 8 5 5 7 3 3 11 6 6 11 9 9 10 1 1 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 4 4 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 12 4 6 6 5 9 9 7 19 20 19 20 20 8 21 22 21 22 22 2 10 10 8 23 23 7 24 24 11 25 25 11 26 26 10 27 27 13 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 121.6488 122.2272 119.1599 118.6111 121.7843 119.6928 118.5209 114.1568 109.6497 108.6917 109.483 110.5864 103.7594 114.3823 109.1372 109.2799 109.4222 109.372 104.81 117.6326 121.8557 120.3941 123.8845 116.5443 119.5705 123.4655 116.7286 119.8057 121.0588 119.1173 119.8189 119.8863 119.6363 120.4132 119.799 120.1648 120.0313 122.3935 121.799 115.7971 119.4263 121.4089 119.1647 120.5293 119.42 120.0508 120.2187 118.1831 121.5981 119.9269 120.031 120.0421 120.2632 119.9469 119.7899 119.8972 120.0381 120.0647 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 9 9 9 2 2 5 5 2 2 19 19 20 20 3 3 21 21 22 22 1 1 2 2 4 4 23 23 3 3 25 25 6 6 26 26 1 1 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 12 12 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 10 13 28 5 9 5 9 7 19 20 7 19 20 1 10 1 10 8 21 22 8 21 22 11 25 11 25 8 23 8 23 8 23 7 24 7 24 7 24 11 26 11 26 5 24 5 24 10 27 10 27 9 27 9 27 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 144.2331 -39.6965 175.2071 -6.021 0.3125 179.7974 179.8257 -0.6894 -2.7226 120.527 -126.6792 177.7616 -58.9888 53.805 177.2458 1.1152 -3.2233 -179.3539 2.2075 125.1452 -120.7738 -177.2831 -54.3455 59.7355 -0.1361 -179.3264 179.3655 0.1752 2.7092 -177.6033 -120.6305 59.057 125.6421 -54.6704 -2.314 177.8357 -125.0973 55.0524 120.6175 -59.2327 -176.6759 0.4222 -0.7122 176.386 -0.1878 179.6581 -179.8664 -0.0205 0.5493 -178.6485 179.7339 0.5361 -0.121 179.0778 -177.1963 2.0026 178.3714 -1.7527 -0.4693 179.4066 179.9188 -0.109 0.0401 180.0123 -179.9359 -0.0178 -0.0597 179.8584 -0.0057 179.9883 -179.9777 0.0163 0.045 -180.01 -179.8702 0.0748 -0.0096 -179.9743 179.9964 0.0317 -0.0101 179.9546 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442440 0.000000 3.723226 1.404684 0.000000 2.831533 1.502905 2.541506 0.000000 4.983246 2.541822 1.505723 2.987931 0.000000 1.431274 1.416770 2.427663 2.521612 3.826512 0.000000 4.320969 2.525248 2.874303 1.496126 2.495670 3.834111 0.000000 5.118142 2.874402 2.529170 2.496117 1.497785 4.291087 1.334907 0.000000 4.220166 2.435530 1.405659 3.826380 2.498653 2.791593 4.279471 3.817598 0.000000 2.468100 2.453602 2.811384 3.820230 4.316223 1.405246 4.978291 5.157775 2.419257 0.000000 3.736355 2.819500 2.431414 4.322099 3.791365 2.420797 5.149054 4.960358 1.394283 1.396070 0.000000 1.295214 3.501928 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3.687308 4.498168 5.687211 4.572371 6.704217 5.784951 6.748012 0.000000 2.656870 2.151486 3.313643 1.109958 3.845534 2.773917 2.166930 3.282099 4.497578 4.127149 4.825630 3.865199 4.571378 5.952332 4.304519 6.887480 5.522704 6.708186 1.746842 0.000000 5.687751 3.310840 2.162256 3.836689 1.111148 4.508835 3.264008 2.153712 2.779853 4.829137 4.123435 6.848185 8.120034 9.337314 8.345216 10.570043 9.701440 10.735551 4.728701 4.458964 0.000000 5.679584 3.288348 2.164509 3.789329 1.111696 4.492729 3.239898 2.153477 2.819268 4.839390 4.157968 6.672293 7.991397 9.079670 8.396162 10.354527 9.757035 10.660959 4.330532 4.734095 1.761254 0.000000 4.973110 3.536655 4.000009 2.230342 3.518140 4.751632 1.098501 2.124925 5.419271 5.998523 6.272441 6.085316 6.806871 8.091955 6.533622 8.986792 7.611227 8.776308 2.575400 2.566767 4.167580 4.148815 0.000000 6.213448 4.000428 3.545228 3.522180 2.233125 5.432699 2.127321 1.098378 4.746357 6.279034 5.991437 7.384980 8.426843 9.685804 8.409747 10.768876 9.634392 10.748283 4.151753 4.188172 2.554643 2.578682 2.443981 0.000000 5.335431 3.441884 2.176131 4.746381 2.709467 3.915669 4.938728 4.198551 1.097135 3.432642 2.174400 6.164575 7.609524 8.576979 8.242036 9.939737 9.648251 10.422195 5.401697 5.419645 2.662317 2.733047 6.022174 4.905459 0.000000 2.725999 3.465830 3.937616 4.721652 5.462654 2.182609 5.995366 6.273795 3.435149 1.095995 2.180043 2.771024 4.050504 4.733766 5.007823 6.069857 6.281434 6.738008 4.930075 4.850579 5.894137 5.920399 6.921806 7.351598 4.341971 0.000000 4.655239 3.944501 3.453920 5.465183 4.709031 3.444919 6.266845 5.989551 2.176865 2.175653 1.095627 5.063675 6.461293 7.175997 7.341185 8.543998 8.678987 9.217748 5.925085 5.895458 4.853825 4.907907 7.345513 6.914329 2.505541 2.513042 0.000000 2.118111 3.931049 4.929340 4.594111 6.333383 2.657281 6.046448 6.715004 4.976128 2.783172 4.077789 1.111746 2.198524 2.666641 3.492601 4.075589 4.652920 4.888785 4.264267 4.684710 7.072628 6.729676 6.739353 7.795888 5.997890 2.403516 4.638142 0.000000 4.012398 6.186025 7.289367 6.547362 8.648016 4.956465 8.018264 8.865821 7.368585 5.103559 6.399610 2.704933 2.181673 1.097597 3.447565 2.178890 3.923002 3.441657 6.013680 6.449661 9.418451 9.038953 8.523396 9.920480 8.378851 4.477973 6.817825 2.397005 0.000000 2.587803 4.566194 5.950285 4.161985 6.961851 3.929393 5.483117 6.634592 6.659475 4.959437 6.249446 2.724638 2.167573 3.436030 1.094826 3.927289 2.189925 3.453111 3.970876 3.398138 7.572739 7.761359 5.670053 7.569100 7.738205 4.954601 7.099224 3.819692 4.337543 0.000000 5.854272 8.204290 9.447824 8.254569 10.733737 7.060596 9.694688 10.727308 9.678133 7.393125 8.752807 4.676060 3.451781 2.176955 3.928266 1.095516 3.445395 2.180004 7.652072 7.932574 11.502965 11.213238 9.989844 11.738028 10.726432 6.760721 9.203727 4.756940 2.509126 5.022787 0.000000 4.996503 7.074515 8.470073 6.533937 9.439760 6.393514 7.737398 8.980566 9.163965 7.308179 8.658383 4.697332 3.447920 3.921172 2.173205 3.443316 1.095766 2.180850 6.184334 5.738934 10.059255 10.223867 7.705019 9.839698 10.248527 7.099317 9.429668 5.621969 5.018764 2.528522 4.348964 0.000000 6.222348 8.556909 9.929274 8.250077 11.063465 7.617466 9.580677 10.775893 10.418156 8.268228 9.677172 5.408449 3.934998 3.439399 3.442247 2.180220 2.183861 1.095827 7.720581 7.655296 11.772307 11.712388 9.652329 11.704897 11.511091 7.804119 10.293699 5.964473 4.347320 4.360908 2.511468 2.511580 0.000000 0.9794161 0.1909846 0.1641689 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= 205 205 205 205 205 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 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= 9591 NPrTT= 49251 LenC2= 8385 LenP2D= 27448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -710.292216746503 -710.389656875213 -0.097440128710 -710.536111500782 -0.146454625569 -710.545659660470 -0.009548159688 -710.557189190266 -0.011529529796 -710.558037236362 -0.000848046096 -710.558079972458 -0.000042736096 -710.558098785455 -0.000018812997 -710.557987410290 0.000111375165 -710.557987188908 0.000000221382 -710.557987758266 -0.000000569358 -710.557987803779 -0.000000045512 -710.557987840349 -0.000000036570 -710.557987841292 -0.000000000943 -710.557987841410 -0.000000000118 -710.557987841398 0.000000000012 -710.557987841 16 7.074642391326e+02 -3.921902696082e+03 1.368043574948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57064271e-01 -8.97892887e-02 -4.02092532e-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 7 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 1 1 1 0.018036916 0.002114177 0.000551113 0.001352304 -0.000096468 0.001569202 0.002660079 0.001513058 -0.000801952 -0.012516900 0.002604843 0.002906055 0.009600479 -0.000982013 -0.000890831 -0.013995332 0.002399644 0.004009306 -0.015557659 0.006928243 0.001446362 0.018019669 -0.002420554 -0.001298781 0.003821236 -0.001942552 -0.000198787 -0.005252614 -0.003658212 -0.001756812 0.003216414 -0.010486303 -0.002178756 -0.018246643 0.003127100 0.002891214 0.013529052 -0.007866474 -0.007042638 -0.000296897 -0.002992072 -0.004430266 0.004370070 0.003688983 0.011525386 -0.007672486 -0.000356078 -0.008192214 0.001989137 0.003012794 0.009836951 -0.011488054 0.002584903 -0.000405428 -0.000234701 0.000177249 0.002967023 -0.000267796 -0.000196774 -0.004684452 0.000233563 0.000027841 -0.002532330 0.000966548 -0.000439290 0.002107339 0.002050305 0.006472885 0.000780973 0.002206920 0.007065337 0.000866734 0.005924739 -0.000817045 -0.000220650 -0.005041519 -0.003153945 0.000929544 0.001012121 -0.004626390 -0.000426308 0.006083847 -0.000866623 -0.003420013 0.002482267 -0.002292979 -0.004689945 0.002425123 -0.000879128 -0.000713939 -0.003381735 -0.000191377 -0.003377602 -0.001376533 0.001381134 0.004119193 -0.004651920 0.001166085 0.000755309 0.018246643 0.005730955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.564424928318 -710.564787038330 -0.000362110012 -710.564786986463 0.000000051867 -710.564788302141 -0.000001315678 -710.564735024299 0.000053277842 -710.564735166211 -0.000000141912 -710.564735169461 -0.000000003250 -710.564735309993 -0.000000140532 -710.564735326279 -0.000000016286 -710.564735326771 -0.000000000492 -710.564735326848 -0.000000000078 -710.564735326851 -0.000000000002 -710.564735327 12 7.067847062572e+02 -3.900108496413e+03 1.357537463450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.001125 -9.947525 -9.932965 -9.921680 -9.915980 -9.915696 -9.914297 -9.912868 -9.909437 -9.909312 -9.908493 -9.902182 -9.901195 -9.900281 -9.897309 -9.893706 -9.893547 -9.893006 -0.857718 -0.785806 -0.774647 -0.730258 -0.705634 -0.683722 -0.680044 -0.666201 -0.641716 -0.592349 -0.574039 -0.555227 -0.543304 -0.534440 -0.501379 -0.465113 -0.460964 -0.452500 -0.430457 -0.424511 -0.413159 -0.394421 -0.392082 -0.391471 -0.380086 -0.378280 -0.366474 -0.360767 -0.351837 -0.346111 -0.331620 -0.330243 -0.323309 -0.311685 -0.305905 -0.293461 -0.292164 -0.272971 -0.244074 -0.233658 -0.221261 -0.215467 -0.196365 -0.187846 -0.092166 -0.043773 -0.030176 -0.025676 -0.002038 0.006193 0.092287 0.098202 0.099697 0.104731 0.109277 0.114661 0.122098 0.123799 0.127301 0.131360 0.141379 0.145411 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|33 H 1S|2S 1.15967 0.83038 0.87491 0.76299 0.93638 0.98869 1.01540 -0.06341 0.28466 0.28659 1.17437 0.81373 0.75009 0.47149 0.91297 0.89588 0.77411 -0.06393 -0.00677 0.20293 1.17439 0.81385 0.75326 0.42422 0.90512 0.90737 0.76992 -0.18324 -0.10478 0.20579 1.17420 0.81418 0.72367 0.67153 0.90794 0.86552 0.92659 0.14377 0.10724 0.20495 1.17422 0.81418 0.72295 0.68146 0.89518 0.87989 0.92022 0.16841 0.11416 0.18897 1.17437 0.81391 0.76246 0.39510 0.85235 0.92688 0.80504 -0.06555 0.00016 0.20748 1.17444 0.81415 0.75064 0.50897 0.90907 0.90741 0.76692 -0.01548 0.14215 0.24925 1.17444 0.81417 0.74992 0.50655 0.93366 0.88071 0.77189 0.07488 0.05811 0.24841 1.17437 0.81405 0.75010 0.55616 0.93308 0.90950 0.77677 0.19647 0.04234 0.24587 1.17436 0.81406 0.75040 0.54024 0.93181 0.91039 0.77946 0.12289 0.10274 0.25773 1.17440 0.81412 0.75273 0.53071 0.91349 0.93162 0.76513 -0.02157 0.14050 0.24417 1.17446 0.81400 0.77060 0.54670 0.90538 0.80096 0.86354 0.02490 0.22603 0.25297 1.17438 0.81394 0.75783 0.42894 0.90660 0.82623 0.86960 -0.13481 0.03647 -0.11396 1.17440 0.81404 0.75388 0.55379 0.92042 0.81704 0.86817 0.04971 0.22356 0.19398 1.17440 0.81400 0.75503 0.56538 0.94051 0.80210 0.86161 0.10909 0.18366 0.16770 1.17441 0.81415 0.75491 0.52673 0.92640 0.81412 0.86576 0.07633 0.16165 0.11970 1.17442 0.81413 0.75572 0.52347 0.91389 0.81870 0.87157 -0.03731 0.21355 0.17269 1.17444 0.81416 0.75837 0.52703 0.93676 0.80503 0.85260 0.13487 0.15588 0.07217 0.50736 0.26121 0.50536 0.24901 0.50850 0.26830 0.50798 0.26746 0.51592 0.27354 0.51590 0.27498 0.51680 0.24807 0.51541 0.24029 0.51629 0.25854 0.51358 0.26357 0.51514 0.25682 0.51115 0.21779 0.51584 0.25490 0.51559 0.25515 0.51557 0.25365 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 N 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 H H H -0.076264 0.075135 0.334122 -0.539582 -0.559626 0.127796 -0.207510 -0.212743 -0.398699 -0.384090 -0.245305 -0.379549 0.434777 -0.368998 -0.373481 -0.234166 -0.220832 -0.231307 0.231431 0.245632 0.223201 0.224561 0.210542 0.209111 0.235131 0.244294 0.225166 0.222857 0.228036 0.271057 0.229258 0.229260 0.230785 0.00000 -3.56985437e-01 -1.68024121e-01 -3.35354873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9074 -0.4271 -0.8524 1.3162 -85.3116 -99.7226 -106.0012 -0.6803 0.6649 6.7918 11.7002 -2.7108 -8.9894 -0.6803 0.6649 6.7918 -33.1095 -22.4808 17.7821 10.3865 -0.6462 -1.6652 -20.8235 -4.6323 5.3943 -15.1077 -6202.1573 -1246.5777 -370.9000 -181.6052 -28.0015 -141.2639 -142.0993 -42.4069 -180.0531 -1397.3360 -1254.7529 -286.6250 42.8098 -18.7628 -43.7044 0 -710.5647353 6.029E-9 3.455E-5 8.6988175,-2.0154137,-6.6834038,-0.5057497,0.4943303,5.0495529 C01 [X(C17H15N1)] -0.3569854 -0.1680241 -0.3353549 @ 0.000075128 0.000094863 -0.000084179 -0.000004761 -0.000026668 0.000022576 -0.000015067 0.000036242 -0.000017826 0.000055727 0.000003134 0.000060979 -0.000017860 -0.000000939 0.000037065 -0.000135152 -0.000090729 0.000054292 0.000028790 -0.000031841 -0.000017485 -0.000013347 0.000044092 -0.000002491 0.000030553 -0.000020231 0.000001322 0.000108506 0.000071989 0.000027492 -0.000015544 -0.000006523 -0.000053165 -0.000052592 0.000039507 0.000009169 0.000044041 -0.000038333 0.000059558 0.000001756 -0.000006294 0.000005136 -0.000028353 -0.000027864 -0.000016366 -0.000013423 0.000018297 -0.000001658 0.000041715 -0.000004855 -0.000003420 -0.000019399 -0.000003728 -0.000016161 -0.000000795 -0.000002283 -0.000033208 -0.000028333 0.000011410 -0.000028052 0.000018186 -0.000005739 -0.000030258 -0.000014121 0.000008290 -0.000029146 -0.000024965 -0.000011749 0.000033738 0.000007406 -0.000021089 0.000025465 -0.000009366 -0.000015765 0.000005505 0.000013399 -0.000027382 0.000001611 0.000009998 -0.000010828 -0.000000561 -0.000038027 0.000026679 -0.000016512 -0.000004112 0.000002877 -0.000012654 0.000006002 0.000001327 0.000002925 -0.000002177 -0.000003389 -0.000001831 -0.000003640 0.000000163 0.000005287 -0.000000173 -0.000002640 0.000012857 218.1885999999999 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228052 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29141.inp" -scrdir="/scratch/" chk=000228052-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 000228052 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 14 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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| 0.000210 0.000054 0.089507 0.022510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.582354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.2216032052 210 492 210 62 62 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 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441751 0.000000 3.738058 1.417157 0.000000 2.822360 1.521362 2.573399 0.000000 5.013433 2.572063 1.526074 3.032310 0.000000 1.421611 1.432522 2.457395 2.540455 3.874743 0.000000 4.326376 2.545641 2.901803 1.511268 2.527077 3.864426 0.000000 5.140266 2.902314 2.553540 2.531270 1.512094 4.334633 1.355917 0.000000 4.238581 2.453075 1.419811 3.866196 2.532570 2.818549 4.321157 3.858016 0.000000 2.485153 2.476803 2.842499 3.854886 4.367689 1.421786 5.021777 5.209528 2.438917 0.000000 3.763125 2.849042 2.463155 4.369756 3.842201 2.450705 5.202162 5.016048 1.409417 1.409660 0.000000 1.309857 3.583546 4.790133 3.984352 6.127672 2.385548 5.488396 6.312268 5.084008 2.967340 4.348172 0.000000 2.440392 4.838601 6.137897 4.916722 7.398894 3.756276 6.400170 7.393448 6.521749 4.385147 5.784958 1.473634 0.000000 3.708776 6.047607 7.276066 6.209562 8.582780 4.884379 7.685121 8.648329 7.518302 5.268275 6.642632 2.500453 1.421888 0.000000 2.919636 5.182200 6.563373 4.921595 7.678342 4.337565 6.311122 7.442523 7.147077 5.203065 6.574128 2.527012 1.423825 2.454023 0.000000 4.897344 7.274460 8.559742 7.265119 9.818924 6.171407 8.704851 9.763154 8.869944 6.622192 8.011586 3.800110 2.460059 1.411212 2.832750 0.000000 4.325786 6.568656 7.958917 6.196902 9.035503 5.743958 7.516481 8.709860 8.553520 6.566012 7.950646 3.812322 2.454988 2.825413 1.407820 2.451886 0.000000 5.146388 7.499541 8.861131 7.261980 10.022698 6.533547 8.633193 9.792983 9.329977 7.181243 8.589404 4.312632 2.839171 2.446210 2.450644 1.414468 1.418194 0.000000 2.785289 2.164224 3.290860 1.110464 3.791174 2.824952 2.153257 3.243558 4.489468 4.174318 4.847953 3.687309 4.498169 5.687212 4.572371 6.704217 5.784952 6.748012 0.000000 2.656871 2.151486 3.313643 1.109958 3.845534 2.773918 2.166929 3.282099 4.497578 4.127150 4.825630 3.865199 4.571379 5.952332 4.304519 6.887480 5.522705 6.708187 1.746843 0.000000 5.687750 3.310840 2.162256 3.836688 1.111147 4.508835 3.264008 2.153711 2.779852 4.829136 4.123434 6.848185 8.120033 9.337314 8.345215 10.570042 9.701440 10.735550 4.728701 4.458963 0.000000 5.679584 3.288348 2.164510 3.789329 1.111696 4.492729 3.239898 2.153477 2.819269 4.839391 4.157968 6.672293 7.991397 9.079670 8.396162 10.354526 9.757035 10.660959 4.330531 4.734094 1.761255 0.000000 4.973109 3.536655 4.000010 2.230342 3.518140 4.751631 1.098501 2.124925 5.419272 5.998523 6.272441 6.085315 6.806871 8.091955 6.533621 8.986791 7.611227 8.776308 2.575400 2.566766 4.167581 4.148815 0.000000 6.213448 4.000428 3.545228 3.522180 2.233125 5.432699 2.127322 1.098378 4.746357 6.279033 5.991436 7.384980 8.426843 9.685804 8.409747 10.768876 9.634392 10.748282 4.151753 4.188171 2.554643 2.578682 2.443982 0.000000 5.335431 3.441884 2.176131 4.746380 2.709466 3.915669 4.938728 4.198551 1.097136 3.432642 2.174401 6.164575 7.609524 8.576979 8.242036 9.939737 9.648251 10.422194 5.401697 5.419645 2.662316 2.733047 6.022173 4.905458 0.000000 2.725999 3.465830 3.937615 4.721652 5.462654 2.182609 5.995366 6.273795 3.435148 1.095994 2.180042 2.771024 4.050504 4.733767 5.007823 6.069857 6.281435 6.738008 4.930075 4.850579 5.894136 5.920399 6.921806 7.351598 4.341971 0.000000 4.655240 3.944501 3.453920 5.465183 4.709031 3.444919 6.266845 5.989551 2.176865 2.175653 1.095628 5.063675 6.461293 7.175998 7.341185 8.543998 8.678988 9.217748 5.925085 5.895458 4.853825 4.907908 7.345514 6.914329 2.505541 2.513042 0.000000 2.118112 3.931049 4.929339 4.594111 6.333383 2.657281 6.046448 6.715005 4.976128 2.783172 4.077789 1.111746 2.198525 2.666642 3.492601 4.075589 4.652921 4.888785 4.264267 4.684710 7.072628 6.729676 6.739353 7.795888 5.997890 2.403516 4.638142 0.000000 4.012398 6.186025 7.289366 6.547363 8.648016 4.956465 8.018264 8.865822 7.368585 5.103559 6.399609 2.704933 2.181673 1.097597 3.447565 2.178889 3.923002 3.441657 6.013680 6.449661 9.418450 9.038953 8.523395 9.920480 8.378851 4.477972 6.817825 2.397005 0.000000 2.587803 4.566194 5.950284 4.161984 6.961852 3.929393 5.483116 6.634592 6.659475 4.959437 6.249446 2.724638 2.167574 3.436030 1.094826 3.927289 2.189925 3.453111 3.970877 3.398139 7.572738 7.761359 5.670052 7.569100 7.738205 4.954601 7.099225 3.819692 4.337544 0.000000 5.854272 8.204290 9.447823 8.254569 10.733737 7.060596 9.694688 10.727308 9.678132 7.393125 8.752806 4.676060 3.451780 2.176955 3.928266 1.095516 3.445394 2.180004 7.652072 7.932574 11.502964 11.213237 9.989843 11.738028 10.726431 6.760721 9.203727 4.756940 2.509126 5.022788 0.000000 4.996502 7.074514 8.470072 6.533937 9.439760 6.393514 7.737398 8.980566 9.163964 7.308179 8.658382 4.697331 3.447919 3.921172 2.173205 3.443315 1.095765 2.180850 6.184334 5.738934 10.059254 10.223866 7.705019 9.839698 10.248527 7.099317 9.429668 5.621969 5.018764 2.528522 4.348963 0.000000 6.222348 8.556909 9.929274 8.250078 11.063465 7.617467 9.580677 10.775893 10.418156 8.268229 9.677172 5.408450 3.934999 3.439399 3.442248 2.180220 2.183861 1.095828 7.720582 7.655297 11.772307 11.712389 9.652329 11.704897 11.511091 7.804120 10.293700 5.964474 4.347320 4.360909 2.511468 2.511580 0.000000 C17H15N 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 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,8,7,11,14,15,5,9,4,10,12,13,3,2,6,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5s7;s3;s6;s9s10;s1;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9794161 0.1909846 0.1641689 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= 9591 NPrTT= 49251 LenC2= 8385 LenP2D= 27448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -710.319227327792 -710.408980276474 -0.089752948682 -710.539378970200 -0.130398693726 -710.548824558354 -0.009445588154 -710.563699655456 -0.014875097102 -710.564516995921 -0.000817340465 -710.564552991499 -0.000035995578 -710.564570912658 -0.000017921158 -710.564573272277 -0.000002359620 -710.564745163907 -0.000171891630 -710.564745278847 -0.000000114940 -710.564745384905 -0.000000106058 -710.564745494092 -0.000000109188 -710.564745506490 -0.000000012397 -710.564745507821 -0.000000001331 -710.564745507892 -0.000000000071 -710.564745507902 -0.000000000009 -710.564745508 17 7.067846426497e+02 -3.900108380250e+03 1.357537388887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 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= 9.18D-15 1.00D-09 XBig12= 9.94D+02 2.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 1.60D+02 3.14D+00. 99 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 5.92D-01 6.04D-02. 99 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 2.68D-04 1.27D-03. 69 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 3.11D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 3.11D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 1.52D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.187 22.509 183.174 -6.600 12.659 95.857 642.989 55.233 355.639 -24.058 40.419 168.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.700S Sun Jan 7 04:42:00 2018 -14.00114 -9.94753 -9.93297 -9.92167 -9.91597 -9.91569 -9.91429 -9.91286 -9.90944 -9.90930 -9.90850 -9.90219 -9.90120 -9.90028 -9.89731 -9.89372 -9.89355 -9.89302 -0.85772 -0.78580 -0.77465 -0.73026 -0.70563 -0.68372 -0.68004 -0.66620 -0.64172 -0.59235 -0.57404 -0.55522 -0.54330 -0.53444 -0.50138 -0.46511 -0.46097 -0.45250 -0.43046 -0.42451 -0.41316 -0.39442 -0.39208 -0.39147 -0.38008 -0.37828 -0.36648 -0.36077 -0.35184 -0.34611 -0.33162 -0.33025 -0.32331 -0.31168 -0.30590 -0.29346 -0.29216 -0.27297 -0.24408 -0.23365 -0.22126 -0.21547 -0.19637 -0.18785 -0.09216 -0.04377 -0.03018 -0.02568 -0.00204 0.00619 0.09229 0.09821 0.09969 0.10473 0.10927 0.11466 0.12210 0.12379 0.12730 0.13136 0.14137 0.14541 0.15148 0.15990 0.16585 0.16861 0.18836 0.19322 0.19847 0.20054 0.21014 0.21393 0.21804 0.22038 0.22753 0.23286 0.25331 0.26389 0.26863 0.27119 0.28052 0.28436 0.28539 0.29995 0.30304 0.31668 0.32533 0.32591 0.32801 0.33813 0.34664 0.34986 0.35364 0.35922 0.36074 0.37067 0.37761 0.37851 0.38697 0.39009 0.39334 0.39648 0.40105 0.40242 0.40826 0.41188 0.41448 0.41682 0.42061 0.43156 0.43490 0.44755 0.45182 0.46154 0.47996 0.48402 0.48515 0.50483 0.50833 0.51650 0.52402 0.54448 0.57346 0.57955 0.59235 0.59750 0.60921 0.61536 0.62754 0.64430 0.65035 0.65754 0.67186 0.67937 0.70532 0.70802 0.74369 0.75582 0.77950 0.79715 0.84313 0.88412 0.89908 0.90497 0.90949 0.93206 0.94511 0.94905 0.95882 0.97493 0.97892 0.98998 1.00633 1.03259 1.04519 1.07383 1.07944 1.11564 1.13308 1.14508 1.16009 1.17092 1.19581 1.20240 1.24846 1.26342 1.26624 1.28012 1.32771 1.35468 1.44750 1.47438 1.52421 1.53701 22.28609 22.34536 22.47291 22.50710 22.54836 22.56719 22.59491 22.61118 22.63114 22.65920 22.66440 22.67938 22.69936 22.72906 22.74358 22.76817 22.81320 31.56298 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 N 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 H H H -0.076261 0.075058 0.334276 -0.539547 -0.559689 0.127720 -0.207515 -0.212733 -0.398782 -0.384028 -0.245289 -0.379570 0.434899 -0.368970 -0.373552 -0.234215 -0.220850 -0.231319 0.231425 0.245640 0.223209 0.224574 0.210533 0.209109 0.235133 0.244281 0.225155 0.222859 0.228041 0.271083 0.229276 0.229262 0.230786 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 N C C C C C C C C C C C C C C C C C -0.076261 0.075058 0.334276 -0.062482 -0.111905 0.127720 0.003018 -0.003624 -0.163648 -0.139747 -0.020134 -0.156710 0.434899 -0.140929 -0.102469 -0.004939 0.008412 -0.000533 0.00000 -3.69652235e-01 2.50078012e-01 2.62664559e-01 3.47187389e+02 2.25094695e+01 1.83173956e+02 -6.59999954e+00 1.26592782e+01 9.58572199e+01 -12.3719 -1.1854 -0.0007 -0.0006 -0.0003 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