Gaussian 09 GINC-KIMIK2069 CBGUSER 000292573 EM64L-G09RevD.01 9-Apr-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 194.16719999999992 0 1 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3971.inp" -scrdir="/scratch/" chk=000292573.chk nprocshared=4 mem=3GB #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 000292573 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 2 4 19 3 17 18 5 6 10 11 8 20 9 21 8 9 15 22 23 13 24 14 25 13 14 16 26 27 28 29 30 31 32 33 1.4948 1.4235 1.0241 1.508 1.1141 1.1171 1.4029 1.4017 1.4096 1.4141 1.3952 1.0904 1.3961 1.0894 1.4047 1.4041 1.4939 1.0882 1.0881 1.3947 1.0861 1.3919 1.0866 1.4024 1.4049 1.4949 1.0891 1.0891 1.0982 1.0983 1.1005 1.0977 1.0975 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 17 2 2 5 1 1 10 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 13 4 4 14 13 13 14 10 10 12 11 11 12 7 7 7 28 28 29 12 12 12 31 31 32 1 1 1 2 2 2 2 2 2 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 15 15 15 16 16 16 16 16 16 4 19 19 3 17 18 17 18 18 5 6 6 10 11 11 8 20 20 9 21 21 9 15 15 7 22 22 7 23 23 13 24 24 14 25 25 14 16 16 12 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.9392 112.0411 113.881 110.4412 112.0317 107.0577 110.6634 110.3867 106.1109 120.0338 120.4886 119.4772 121.6013 118.7773 119.4044 120.319 119.7334 119.9473 120.2804 120.1117 119.6079 119.3397 120.3012 120.3551 120.2728 119.7417 119.9855 120.3103 119.6984 119.9914 119.8618 120.5944 119.5312 119.9637 120.2819 119.7513 119.0406 120.6165 120.3374 120.9319 119.253 119.8147 120.7951 119.4465 119.7583 112.4049 112.334 110.6354 106.9025 107.133 107.1244 112.1072 112.3049 110.6594 106.9276 107.3111 107.251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 19 19 19 2 2 19 19 1 1 17 17 18 18 2 2 6 6 2 2 5 5 1 1 11 11 1 1 10 10 3 3 20 20 3 3 21 21 9 9 15 15 8 8 15 15 8 8 8 9 9 9 4 4 24 24 4 4 25 25 14 14 16 16 13 13 16 16 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 8515 NPrTT= 43165 LenC2= 7380 LenP2D= 24118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.51D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00102 0.00240 0.00327 0.00408 0.01093 0.01487 0.01564 0.01701 0.01869 0.01987 0.02028 0.02055 0.02072 0.02079 0.02090 0.02098 0.02108 0.02110 0.02118 0.02123 0.02141 0.02173 0.02411 0.05274 0.06543 0.07163 0.07219 0.07251 0.07283 0.09818 0.13458 0.15468 0.15665 0.15964 0.15989 0.15996 0.15999 0.16001 0.16002 0.16011 0.16013 0.16023 0.16059 0.16100 0.16533 0.17830 0.21955 0.22099 0.22178 0.22681 0.22961 0.23115 0.23574 0.24023 0.25003 0.25750 0.25865 0.26701 0.31562 0.31888 0.32130 0.32958 0.33096 0.33599 0.33692 0.33874 0.33906 0.33963 0.34100 0.34691 0.34777 0.34909 0.34957 0.35027 0.35052 0.35216 0.35405 0.35704 0.40684 0.41081 0.41446 0.41564 0.42661 0.43889 0.44253 0.44642 0.45087 0.45395 0.46137 0.46623 0.46806 0.55132 RFO step: Lambda=-1.14408638D-08. 1 2 3 0.00405584 0.00002004 0.00000000 0.00001932 0.00000013 0.00000013 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 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 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 2.77270 2.64608 1.92758 2.87819 2.10467 2.09878 2.68254 2.67316 2.69185 2.69868 2.66481 2.07207 2.67246 2.07312 2.68491 2.67779 2.87108 2.07357 2.07264 2.67043 2.06838 2.65630 2.07480 2.67436 2.68742 2.87207 2.07393 2.07457 2.08570 2.08840 2.09244 2.09219 2.08661 2.09204 2.15746 2.03527 2.05901 1.94115 1.94929 1.89129 1.91200 1.91088 1.85697 2.10508 2.11211 2.06592 2.13481 2.09007 2.05824 2.10665 2.08040 2.09613 2.10859 2.08592 2.08866 2.05768 2.10895 2.11647 2.11454 2.08672 2.08192 2.11296 2.08658 2.08364 2.10017 2.10324 2.07974 2.10831 2.08286 2.09200 2.04447 2.12543 2.11327 2.13083 2.07201 2.08033 2.12429 2.07626 2.08263 1.94645 1.94592 1.93873 1.88472 1.87547 1.86903 1.94875 1.94239 1.94813 1.87654 1.86763 1.87640 -2.97357 1.16755 -0.87234 0.44087 -1.70120 2.54210 0.07179 -3.08247 2.93709 -0.21718 0.94320 -2.21123 3.10659 -0.04784 -1.14642 1.98233 3.12773 -0.01375 -0.00135 3.14034 -3.12297 0.02401 0.00606 -3.13014 3.11595 -0.03523 -0.01319 3.11882 -3.12236 0.01266 0.00711 -3.14105 -0.00524 3.14114 3.13624 -0.00056 -0.00431 -3.13993 3.13189 -0.00373 0.00696 -3.13941 -3.12072 0.01610 -0.00222 3.13341 3.12539 -0.02217 -2.86974 -0.76137 1.32179 0.28625 2.39461 -1.80542 0.00985 -3.13879 -3.12229 0.01226 0.00270 3.14141 -3.13229 0.00642 0.00005 -3.13447 3.13792 0.00341 -0.00631 3.13818 3.13897 0.00027 -2.08390 0.01318 2.10965 1.05384 -3.13228 -1.03580 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00005 -0.00003 0.00010 -0.00005 -0.00006 -0.00002 0.00006 0.00008 0.00002 -0.00003 0.00008 0.00001 -0.00005 -0.00003 0.00007 -0.00006 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00010 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00004 -0.00008 -0.00003 0.00007 -0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00011 0.00010 -0.00006 -0.00006 -0.00001 0.00002 0.00018 -0.00006 0.00013 -0.00017 0.00003 -0.00003 -0.00008 0.00013 0.00023 0.00022 0.00023 -0.00029 -0.00029 -0.00029 -0.00016 -0.00033 0.00036 0.00019 -0.00078 -0.00082 -0.00079 -0.00084 -0.00085 -0.00089 -0.00002 0.00009 0.00002 0.00013 0.00005 0.00001 0.00001 -0.00003 -0.00015 0.00018 0.00001 0.00034 0.00008 -0.00007 -0.00007 -0.00023 0.00000 -0.00002 -0.00012 -0.00013 -0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 -0.00023 -0.00022 0.00007 0.00002 0.00026 0.00021 -0.00865 -0.00871 -0.00884 -0.00885 -0.00891 -0.00903 0.00016 0.00018 -0.00016 -0.00014 -0.00002 -0.00012 0.00013 0.00003 -0.00025 -0.00027 -0.00058 -0.00060 0.00018 0.00028 0.00050 0.00060 0.01217 0.01210 0.01216 0.01184 0.01177 0.01183 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00017 -0.00018 -0.00016 0.00010 0.00009 0.00011 -0.00002 0.00015 -0.00030 -0.00012 0.00016 0.00011 0.00017 0.00012 0.00021 0.00016 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00016 0.00004 -0.00001 -0.00013 -0.00012 -0.00012 0.00005 0.00004 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00007 -0.00008 -0.00015 -0.00016 0.00004 0.00009 0.00013 0.00017 -0.00225 -0.00231 -0.00232 -0.00233 -0.00239 -0.00240 -0.00006 -0.00005 0.00006 0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00009 0.00008 0.00002 0.00001 -0.00005 -0.00008 0.00002 -0.00001 -0.00033 -0.00035 -0.00032 -0.00040 -0.00042 -0.00040 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00007 -0.00004 0.00008 -0.00004 -0.00005 -0.00003 0.00003 0.00006 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00010 0.00011 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00008 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00010 0.00010 -0.00006 -0.00008 0.00006 -0.00002 0.00020 -0.00009 0.00011 -0.00013 0.00002 -0.00006 -0.00007 0.00013 0.00007 0.00004 0.00007 -0.00018 -0.00020 -0.00018 -0.00019 -0.00018 0.00006 0.00007 -0.00062 -0.00071 -0.00062 -0.00072 -0.00064 -0.00074 -0.00004 0.00008 0.00005 0.00017 0.00005 0.00000 -0.00005 -0.00009 0.00000 0.00022 -0.00001 0.00021 -0.00003 -0.00019 -0.00002 -0.00018 0.00003 0.00003 -0.00010 -0.00010 -0.00004 -0.00004 0.00001 0.00001 -0.00011 -0.00011 -0.00038 -0.00038 0.00012 0.00011 0.00038 0.00038 -0.01091 -0.01103 -0.01116 -0.01118 -0.01130 -0.01144 0.00011 0.00013 -0.00011 -0.00008 -0.00004 -0.00011 0.00012 0.00005 -0.00017 -0.00019 -0.00056 -0.00058 0.00013 0.00020 0.00052 0.00059 0.01184 0.01175 0.01184 0.01143 0.01134 0.01143 2.77268 2.64607 1.92758 2.87820 2.10467 2.09879 2.68254 2.67314 2.69187 2.69866 2.66478 2.07207 2.67248 2.07312 2.68492 2.67775 2.87110 2.07359 2.07262 2.67043 2.06838 2.65627 2.07480 2.67436 2.68739 2.87207 2.07392 2.07459 2.08564 2.08847 2.09240 2.09228 2.08657 2.09199 2.15743 2.03529 2.05906 1.94115 1.94927 1.89131 1.91202 1.91087 1.85695 2.10512 2.11208 2.06591 2.13481 2.09010 2.05821 2.10666 2.08045 2.09608 2.10859 2.08590 2.08868 2.05767 2.10886 2.11657 2.11455 2.08667 2.08196 2.11296 2.08660 2.08361 2.10016 2.10322 2.07977 2.10834 2.08290 2.09193 2.04445 2.12546 2.11327 2.13084 2.07205 2.08027 2.12429 2.07616 2.08273 1.94639 1.94583 1.93879 1.88471 1.87567 1.86894 1.94886 1.94226 1.94815 1.87649 1.86756 1.87654 -2.97350 1.16760 -0.87228 0.44068 -1.70140 2.54191 0.07161 -3.08265 2.93715 -0.21710 0.94258 -2.21195 3.10597 -0.04856 -1.14706 1.98160 3.12769 -0.01367 -0.00130 3.14052 -3.12292 0.02401 0.00602 -3.13024 3.11595 -0.03501 -0.01320 3.11903 -3.12240 0.01247 0.00709 -3.14124 -0.00522 3.14116 3.13615 -0.00066 -0.00435 -3.13997 3.13190 -0.00372 0.00685 -3.13952 -3.12110 0.01572 -0.00211 3.13352 3.12577 -0.02179 -2.88064 -0.77240 1.31063 0.27507 2.38331 -1.81685 0.00996 -3.13866 -3.12239 0.01218 0.00266 3.14130 -3.13217 0.00647 -0.00012 -3.13466 3.13737 0.00283 -0.00618 3.13838 3.13949 0.00086 -2.07206 0.02492 2.12149 1.06527 -3.12093 -1.02437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.020344 0.004056 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.554601e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 2 4 19 3 17 18 5 6 10 11 8 20 9 21 8 9 15 22 23 13 24 14 25 13 14 16 26 27 28 29 30 31 32 33 1.4673 1.4002 1.02 1.5231 1.1137 1.1106 1.4195 1.4146 1.4245 1.4281 1.4102 1.0965 1.4142 1.097 1.4208 1.417 1.5193 1.0973 1.0968 1.4131 1.0945 1.4057 1.0979 1.4152 1.4221 1.5198 1.0975 1.0978 1.1037 1.1051 1.1073 1.1071 1.1042 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 3 3 17 2 2 5 1 1 10 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 13 4 4 14 13 13 14 10 10 12 11 11 12 7 7 7 28 28 29 12 12 12 31 31 32 1 1 1 2 2 2 2 2 2 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 15 15 15 16 16 16 16 16 16 4 19 19 3 17 18 17 18 18 5 6 6 10 11 11 8 20 20 9 21 21 9 15 15 7 22 22 7 23 23 13 24 24 14 25 25 14 16 16 12 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 123.6132 116.6123 117.9724 111.2194 111.686 108.3629 109.5494 109.4855 106.3965 120.6122 121.0152 118.3686 122.3155 119.7524 117.9283 120.702 119.1983 120.0997 120.8135 119.5144 119.6713 117.8963 120.8341 121.2647 121.1543 119.5601 119.285 121.0635 119.552 119.3836 120.3306 120.5068 119.1603 120.7971 119.3389 119.8629 117.1397 121.7783 121.0816 122.0873 118.7174 119.1941 121.7127 118.961 119.3261 111.5236 111.4927 111.0812 107.9867 107.4566 107.0877 111.6552 111.291 111.6199 107.5181 107.0071 107.51 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 19 19 19 2 2 19 19 1 1 17 17 18 18 2 2 6 6 2 2 5 5 1 1 11 11 1 1 10 10 3 3 20 20 3 3 21 21 9 9 15 15 8 8 15 15 8 8 8 9 9 9 4 4 24 24 4 4 25 25 14 14 16 16 13 13 16 16 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 3 17 18 3 17 18 10 11 10 11 5 6 5 6 5 6 8 20 8 20 9 21 9 21 13 24 13 24 14 25 14 25 7 22 7 22 7 23 7 23 5 22 5 22 6 23 6 23 28 29 30 28 29 30 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 31 32 33 31 32 -170.373 66.8958 -49.9815 25.2598 -97.4713 145.6514 4.1135 -176.6127 168.2829 -12.4432 54.0414 -126.6942 177.9944 -2.7412 -65.685 113.5794 179.206 -0.7881 -0.0775 179.9284 -178.9331 1.3755 0.3474 -179.3441 178.5308 -2.0183 -0.7557 178.6952 -178.8982 0.7255 0.4073 -179.9691 -0.3004 179.9739 179.6936 -0.0322 -0.2469 -179.9047 179.4441 -0.2137 0.3985 -179.875 -178.804 0.9225 -0.1274 179.531 179.0715 -1.2701 -164.4237 -43.6235 75.7327 16.4008 137.2011 -103.4427 0.5643 -179.8394 -178.894 0.7023 0.155 179.9897 -179.4667 0.368 0.0027 -179.5917 179.7899 0.1954 -0.3617 179.8042 179.8496 0.0155 -119.3984 0.755 120.874 60.3804 -179.4662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 194.16719999999992 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494805 0.000000 2.466349 1.507964 0.000000 1.423467 2.500920 3.698949 0.000000 3.162699 2.521859 1.402901 4.563502 0.000000 3.437364 2.526587 1.401715 4.421510 2.422445 0.000000 5.038714 4.319460 2.811505 6.298790 2.428079 2.428806 0.000000 4.425333 3.806589 2.427093 5.807449 1.395176 2.797004 1.404683 0.000000 4.626785 3.810081 2.426394 5.697643 2.796059 1.396097 1.404076 2.424324 0.000000 2.473094 2.955972 4.389329 1.409626 5.361919 5.070839 7.145056 6.672760 6.441910 0.000000 2.442125 3.745762 4.695071 1.414093 5.464483 5.270118 7.009035 6.580601 6.421519 2.438042 0.000000 4.237563 5.156293 6.427464 2.817489 7.376969 6.932469 8.996207 8.607320 8.230585 2.433656 2.431706 0.000000 3.738278 4.335512 5.738212 2.426928 6.734753 6.309218 8.452157 8.029437 7.676769 1.394690 2.798424 1.402410 0.000000 3.716844 4.903442 5.973112 2.429630 6.814459 6.470142 8.338065 7.952224 7.660554 2.801453 1.391887 1.404859 2.419330 0.000000 6.490420 5.813333 4.305386 7.744738 3.796501 3.797665 1.493949 2.514482 2.514638 8.625836 8.370253 10.416989 9.918863 9.698870 0.000000 5.731680 6.621121 7.902451 4.312337 8.871091 8.348544 10.455709 10.097709 9.642889 3.802938 3.798766 1.494887 2.517307 2.515910 11.864935 0.000000 2.173699 1.114067 2.168121 2.620068 3.424642 2.645128 4.829043 4.579235 4.029421 2.683063 3.888790 4.888253 3.953881 4.848103 6.295463 6.278352 0.000000 2.112341 1.117096 2.166908 3.031177 2.735576 3.346704 4.822020 4.085284 4.517730 3.185426 4.366889 5.537207 4.559025 5.442640 6.286300 6.964129 1.783185 0.000000 1.024105 2.105276 2.456617 2.062857 2.968327 3.286159 4.598964 4.038951 4.279425 3.340202 2.557872 4.742738 4.487754 3.943693 5.973742 6.214061 2.841074 2.861849 0.000000 3.126411 2.722204 2.162095 4.527598 1.090449 3.410523 3.415698 2.157438 3.886502 5.291100 5.442777 7.308969 6.653729 6.771463 4.670424 8.792771 3.768653 2.584615 3.052881 0.000000 3.612646 2.736738 2.164202 4.277219 3.412274 1.089398 3.412868 3.886386 2.153768 4.761034 5.097350 6.496161 5.872490 6.148244 4.667049 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15929 0.83097 0.82784 0.78596 0.93031 0.95635 1.17838 0.12576 0.13616 0.47331 1.17429 0.81414 0.72731 0.72013 0.85639 0.85261 0.93615 0.08748 0.12888 0.21934 1.17435 0.81395 0.75258 0.39747 0.89219 0.79079 0.92365 -0.11221 0.17399 -0.21054 1.17441 0.81406 0.76817 0.31830 0.83403 0.94704 0.79127 -0.06743 -0.15787 0.15704 1.17437 0.81402 0.75315 0.52905 0.90959 0.78058 0.93819 0.06747 0.22692 0.17759 1.17437 0.81398 0.75317 0.53966 0.91622 0.77762 0.93161 0.12963 0.23051 0.15260 1.17439 0.81403 0.76015 0.36439 0.89393 0.77303 0.92368 -0.08677 0.15660 -0.23117 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-1.9964 -0.4044 -0.6477 2.1375 -84.4016 -91.8687 -95.4697 2.5909 -2.2584 -0.8582 6.1784 -1.2887 -4.8897 2.5909 -2.2584 -0.8582 -35.4370 -8.2517 -21.8628 19.7547 -20.7381 -14.7836 -27.9024 -2.4256 -3.8811 -4.1035 -7128.8974 -476.6351 -430.6920 29.2208 -18.8134 -46.7385 -15.7344 21.5720 -6.3315 -1342.7698 -1336.0353 -163.9215 -8.6071 3.3055 -6.0856 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467251 0.000000 2.467845 1.523074 0.000000 1.400247 2.527489 3.800653 0.000000 3.018713 2.556715 1.419538 4.312421 0.000000 3.614888 2.557550 1.414576 4.921041 2.433994 0.000000 5.117738 4.392957 2.869988 6.504755 2.465816 2.464949 0.000000 4.355654 3.855475 2.459215 5.680905 1.410158 2.811837 1.420795 0.000000 4.792462 3.859773 2.459777 6.159856 2.813701 1.414206 1.417023 2.431162 0.000000 2.474337 2.975312 4.457228 1.424465 5.124039 5.495145 7.296088 6.529785 6.828526 0.000000 2.446383 3.819451 4.897228 1.428082 5.196011 6.015658 7.379029 6.476741 7.155541 2.444191 0.000000 4.284257 5.257710 6.641844 2.884432 7.097663 7.732395 9.372544 8.476377 9.018568 2.474767 2.469792 0.000000 3.755859 4.388003 5.863229 2.461522 6.462646 6.900834 8.688517 7.871177 8.238403 1.413133 2.807309 1.415208 0.000000 3.735174 4.990377 6.197184 2.463906 6.516476 7.312897 8.752974 7.824268 8.503373 2.815423 1.405651 1.422119 2.421027 0.000000 6.598507 5.912016 4.389170 7.985779 3.858183 3.862093 1.519312 2.557302 2.559481 8.806883 8.793901 10.849219 10.194170 10.178241 0.000000 5.803971 6.749452 8.151856 4.404254 8.591448 9.233006 10.887177 9.969331 10.531219 3.872365 3.861851 1.519836 2.564795 2.562029 12.361712 0.000000 2.144979 1.113741 2.166890 2.920139 3.466139 2.630234 4.882142 4.625906 4.042443 3.102393 4.223290 5.414529 4.452605 5.283330 6.375557 6.855263 0.000000 2.100727 1.110627 2.163736 2.758633 2.894998 3.233982 4.868358 4.209471 4.451476 2.787362 4.129511 5.171947 4.140954 5.131039 6.354846 6.599582 1.781081 0.000000 1.020033 2.129351 2.575521 2.083514 2.917785 3.608848 4.830606 4.086269 4.610103 3.369739 2.619522 4.836423 4.540465 4.017088 6.238766 6.333100 2.757496 2.949816 0.000000 2.831459 2.752884 2.176241 3.920027 1.096493 3.427402 3.456682 2.177551 3.910191 4.756792 4.677559 6.529346 5.992357 5.928989 4.733762 7.980162 3.825172 2.867416 2.802262 0.000000 3.885144 2.762292 2.175676 5.042517 3.430845 1.097050 3.453052 3.908823 2.177042 5.452425 6.187485 7.712667 6.814559 7.404420 4.735408 9.173695 2.366575 3.462949 3.986901 4.336914 0.000000 5.049635 4.728060 3.448647 6.293982 2.172398 3.909096 2.178967 1.097287 3.427628 7.188940 6.955367 8.983329 8.468232 8.270160 2.758304 10.441403 5.594214 4.978678 4.728740 2.501394 5.006089 0.000000 5.708869 4.731935 3.447569 7.048797 3.910450 2.175540 2.176244 3.428431 1.096793 7.665386 8.051429 9.877086 9.067142 9.386548 2.765145 11.379662 4.716336 5.339834 5.517825 5.006942 2.498228 4.338625 0.000000 2.739461 2.654237 4.145773 2.193189 4.956195 5.067717 6.989235 6.333384 6.424197 1.094540 3.446367 3.453017 2.168471 3.909569 8.499461 4.732792 2.625396 2.230569 3.736927 4.728769 4.944306 7.067006 7.209564 0.000000 2.673486 4.138978 4.930061 2.186638 5.059345 6.011455 7.116671 6.206114 7.008708 3.441370 1.097936 3.458803 3.905198 2.172149 8.448655 4.733609 4.630459 4.623426 2.413092 4.554251 6.287174 6.605486 7.905093 4.360858 0.000000 4.636357 5.025355 6.525856 3.446638 7.189891 7.496580 9.370447 8.596806 8.858205 2.166050 3.904715 2.173118 1.097479 3.420589 10.880035 2.771119 4.976532 4.622183 5.496072 6.751143 7.329729 9.217884 9.646804 2.473817 5.002628 0.000000 4.607005 5.947961 7.057431 3.450275 7.276408 8.167192 9.477721 8.519824 9.296666 3.913161 2.162287 2.181041 3.420657 1.097817 10.853709 2.765974 6.266066 6.148589 4.711141 6.649765 8.292546 8.889721 10.180297 5.007343 2.483943 4.335280 0.000000 7.147822 6.407186 4.907656 8.547315 4.637748 4.091467 2.181034 3.462852 2.684974 9.354362 9.370910 11.430980 10.755440 10.764085 1.103704 12.950527 6.706146 6.938710 6.764407 5.599800 4.776161 3.806638 2.444108 9.015338 9.021342 11.428397 11.443676 0.000000 6.880733 6.407387 4.907832 8.247618 4.156479 4.577764 2.181739 2.786571 3.380226 9.193077 8.903107 11.076711 10.545076 10.291100 1.105136 12.576610 6.969790 6.891109 6.396564 4.881589 5.507143 2.636787 3.674048 9.002597 8.438550 11.302954 10.875984 1.786839 0.000000 7.176160 6.379210 4.887845 8.533235 4.283597 4.427668 2.178204 2.989127 3.186667 9.246552 9.415380 11.358029 10.628981 10.770497 1.107272 12.857221 6.876112 6.651535 6.930339 5.080539 5.293796 3.018999 3.365055 8.858300 9.142589 11.248604 11.487297 1.782536 1.779466 0.000000 6.296868 7.300903 8.692356 4.920618 9.200012 9.693257 11.413696 10.559500 10.996463 4.521251 4.228591 2.185759 3.296995 2.897018 12.884034 1.107142 7.308709 7.286604 6.724618 8.650579 9.566810 11.066239 11.797225 5.404903 4.985320 3.535470 2.840040 13.413703 13.081165 13.449788 0.000000 6.298654 7.054499 8.516321 4.917197 9.031501 9.560310 11.316106 10.432688 10.897382 4.083270 4.648166 2.178955 2.671797 3.478026 12.811076 1.104188 7.080230 6.778815 6.950287 8.450021 9.436313 10.943500 11.720577 4.746473 5.612458 2.416218 3.835720 13.392165 13.102813 13.247521 1.783522 0.000000 6.287703 7.312622 8.642601 4.918818 8.917604 9.813795 11.285675 10.266193 11.057157 4.528574 4.221962 2.185256 3.304897 2.889677 12.726065 1.107059 7.558646 7.114400 6.760199 8.197099 9.859074 10.632278 11.960758 5.421033 4.973384 3.550804 2.827072 13.381610 12.870100 13.195989 1.779982 1.783363 0.000000 2.2952138 0.1668695 0.1613388 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7289 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.73D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.373626134664 -635.485169611354 -0.111543476690 -635.652858916212 -0.167689304857 -635.649766286474 0.003092629737 -635.669582687480 -0.019816401006 -635.669886014488 -0.000303327008 -635.669903193373 -0.000017178885 -635.669907454178 -0.000004260805 -635.669857412852 0.000050041326 -635.669857515026 -0.000000102174 -635.669857672072 -0.000000157046 -635.669857743215 -0.000000071143 -635.669857754277 -0.000000011062 -635.669857754445 -0.000000000168 -635.669857754461 -0.000000000016 -635.669857754483 -0.000000000021 -635.669857754 16 6.328745299606e+02 -3.401063881393e+03 1.169896378564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85459800e-01 -1.59119481e-01 -2.54806111e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003563031 0.002780048 -0.018623036 0.005028797 0.008789195 0.013118031 0.011364714 0.007188240 0.000656592 -0.015855403 -0.004576665 0.014580677 0.002536323 0.001590720 0.007748995 0.003608785 0.001300930 -0.005964316 -0.005560870 -0.004006177 -0.000826995 -0.001912122 -0.001392903 0.003547788 -0.001382964 -0.001252867 -0.003869179 -0.005677340 0.004304151 0.000539791 -0.002075740 -0.000240467 0.001606003 0.007195131 0.000607782 -0.003834836 0.001755105 0.002167424 -0.002149646 0.001244433 -0.003885288 -0.000657079 -0.011481103 -0.003948622 -0.001446769 0.010420956 -0.000402721 -0.001796736 0.000234605 -0.005074673 0.001466835 -0.002214285 -0.001257736 -0.004593374 0.000232363 -0.001585034 0.001297588 0.001877206 0.001678610 0.003450401 0.003769597 0.001244793 -0.003131045 -0.003927561 -0.001360598 0.003885967 -0.002766748 -0.001601338 -0.004729608 -0.003263124 0.004924262 0.000880313 -0.004904380 -0.005281879 0.001814165 0.003088442 0.003941620 -0.001504012 0.002881860 -0.004430861 -0.000879448 0.000272123 -0.001382578 -0.004107186 -0.000924663 -0.001297940 0.004016542 -0.004080537 0.002942059 -0.000564308 0.001049543 -0.004615253 -0.001590515 0.000975057 0.004306712 -0.001962892 0.004928765 -0.000172946 0.003621289 0.018623036 0.004915296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -635.679386765032 -635.679425321144 -0.000038556112 -635.679464874788 -0.000039553644 -635.679465056920 -0.000000182132 -635.679465046268 0.000000010652 -635.679465151549 -0.000000105280 -635.679465155095 -0.000000003546 -635.679465155216 -0.000000000122 -635.679465155247 -0.000000000031 -635.679465155285 -0.000000000037 -635.679465155 10 6.322356770075e+02 -3.374529688599e+03 1.157002122560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -14.002419 -9.934870 -9.934313 -9.918442 -9.916572 -9.907586 -9.906082 -9.905667 -9.905386 -9.894915 -9.891847 -9.889259 -9.888737 -9.888538 -9.885869 -9.879241 -0.847778 -0.781495 -0.754462 -0.713679 -0.678615 -0.675148 -0.660378 -0.644276 -0.604030 -0.585392 -0.550789 -0.540141 -0.518421 -0.512391 -0.473125 -0.449699 -0.430639 -0.418188 -0.404382 -0.401188 -0.381353 -0.379761 -0.374237 -0.373372 -0.371662 -0.358675 -0.357321 -0.348555 -0.338641 -0.324127 -0.316169 -0.307716 -0.302386 -0.298074 -0.296006 -0.281489 -0.241678 -0.227879 -0.215219 -0.209849 -0.154272 -0.041215 -0.038890 -0.022665 -0.003237 0.074694 0.083186 0.086387 0.092756 0.102967 0.108766 0.116000 0.120739 0.133348 0.137386 0.143729 0.147878 0.151747 0.155270 0.164064 0.168808 0.169695 0.171317 0.175301 0.179211 0.190157 0.194343 0.199198 0.204584 0.212989 0.240864 0.243725 0.247086 0.255728 0.261799 0.269094 0.278236 0.279343 0.290774 0.299779 0.307139 0.319693 0.323815 0.328269 0.339862 0.345044 0.351018 0.352100 0.358581 0.367281 0.370930 0.376990 0.381096 0.382435 0.394733 0.398004 0.406067 0.409493 0.411375 0.416499 0.424833 0.431048 0.433016 0.441632 0.445276 0.449268 0.456876 0.462557 0.491364 0.496992 0.502720 0.519948 0.522427 0.534038 0.570832 0.605135 0.628126 0.632190 0.644800 0.654784 0.657332 0.668857 0.674605 0.736549 0.740604 0.754828 0.763271 0.784085 0.833376 0.871135 0.878134 0.891616 0.906300 0.933247 0.939060 0.955516 0.965637 0.976827 0.981257 1.010028 1.025728 1.035198 1.048788 1.058264 1.069461 1.077533 1.087423 1.105215 1.126232 1.145204 1.158490 1.181389 1.189607 1.260881 1.280151 1.286625 1.336919 1.345333 1.374707 1.451139 1.482644 1.553974 22.301226 22.341414 22.529593 22.562049 22.572769 22.590560 22.600754 22.628044 22.645164 22.665858 22.675020 22.704495 22.720948 22.785208 22.799267 31.554819 22.046251 15.957843 15.957286 15.956679 15.955159 15.954833 15.954522 15.955049 15.955005 15.956131 15.956637 15.955150 15.955184 15.955266 15.955049 15.956435 1.809183 1.491689 1.512969 1.545003 1.546372 1.595829 1.572966 1.479908 1.576030 1.523699 1.414232 1.433548 1.443740 1.469191 1.199383 1.239171 1.194796 1.261265 1.317822 1.324068 1.149199 1.320876 0.963229 1.229527 1.208365 1.209407 0.926184 1.377467 1.195695 1.174095 1.056757 1.093588 1.479110 1.468753 1.336741 1.356623 1.257388 1.130574 1.222424 1.130681 1.497813 1.347213 1.456557 1.346405 1.540570 1.253582 1.334623 1.300192 1.201407 1.079594 1.180999 1.577989 1.176792 1.048492 1.210294 1.236496 1.315339 1.305875 1.145490 1.134752 1.217288 1.262196 1.055760 1.218541 1.145387 1.225277 0.897277 0.922216 0.920268 1.504750 1.296998 1.515457 1.448543 1.262345 1.430314 1.354212 1.282994 1.400953 1.328463 1.428546 1.515943 1.417387 1.370967 1.263296 1.368170 1.608863 1.733314 1.611263 1.787191 1.620772 1.958346 1.944758 1.871921 1.708458 1.703797 2.029780 1.799048 1.734118 1.900390 1.906492 2.092045 2.172599 1.754674 1.811636 1.644254 1.876842 2.002761 2.071610 1.771218 1.973454 1.697137 1.769033 2.261398 2.161388 2.305768 2.477320 3.450759 2.321383 3.153863 2.493581 2.593581 1.960021 1.999550 2.304114 2.373105 2.242713 2.312486 2.348679 2.586043 2.714472 2.706276 2.976471 3.123308 2.982137 2.873615 2.841229 3.035389 3.050839 3.092657 2.882700 2.847086 2.939625 3.031318 2.768171 2.584951 2.567081 2.686654 2.683857 2.766327 2.626696 2.623372 2.560833 2.627826 2.546968 2.580919 2.619649 2.695004 2.792693 2.883279 2.924577 2.974886 3.830988 57.410406 57.409603 57.414094 57.412729 57.408183 57.407798 57.405812 57.399442 57.390957 57.382843 57.383583 57.396673 57.396744 57.381912 57.381803 80.070705 6.322356770075D+02 PT4542.700S Mon Apr 9 23:12:52 2018 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 H H H H H H H H H H H H H H H H H -0.404337 -0.516708 0.403795 0.420975 -0.370910 -0.419365 0.457738 -0.399682 -0.399044 -0.340148 -0.435425 0.469532 -0.418013 -0.382488 -0.820139 -0.824717 0.217042 0.217676 0.283717 0.252082 0.241557 0.237485 0.237303 0.242934 0.222330 0.230559 0.230760 0.226666 0.226605 0.237646 0.221301 0.221969 0.231305 0.00000 -9.90759 -9.90608 -9.90567 -9.90539 -9.89491 -9.89185 -9.88926 -9.88874 -9.88854 -9.88587 -9.87924 -0.84778 -0.78149 -0.75446 -0.71368 -0.67861 -0.67515 -0.66038 -0.64428 -0.60403 -0.58539 -0.55079 -0.54014 -0.51842 -0.51239 -0.47312 -0.44970 -0.43064 -0.41819 -0.40438 -0.40119 -0.38135 -0.37976 -0.37424 -0.37337 -0.37166 -0.35867 -0.35732 -0.34856 -0.33864 -0.32413 -0.31617 -0.30772 -0.30239 -0.29807 -0.29601 -0.28149 -0.24168 -0.22788 -0.21522 -0.20985 -0.15427 -0.04121 -0.03889 -0.02267 -0.00324 0.07469 0.08319 0.08639 0.09276 0.10297 0.10877 0.11600 0.12074 0.13335 0.13739 0.14373 0.14788 0.15175 0.15527 0.16406 0.16881 0.16969 0.17132 0.17530 0.17921 0.19016 0.19434 0.19920 0.20458 0.21299 0.24086 0.24373 0.24709 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0.76704 0.90366 -0.12129 0.16600 -0.18585 1.17439 0.81405 0.75097 0.55048 0.91190 0.78208 0.91673 0.04544 0.24874 0.16825 1.17440 0.81405 0.75179 0.54681 0.91816 0.77846 0.91220 0.15317 0.23219 0.12081 1.17431 0.81415 0.74544 0.52142 0.91702 0.90241 0.81780 0.06563 0.12433 0.27688 1.17432 0.81414 0.74473 0.53553 0.91717 0.90298 0.81056 0.12623 0.13615 0.26373 1.17438 0.81412 0.75276 0.38105 0.88925 0.90165 0.79424 -0.11651 -0.23066 0.19538 1.17441 0.81402 0.75110 0.55734 0.91560 0.91999 0.76881 0.12854 0.15588 0.24754 1.17440 0.81407 0.75213 0.54193 0.91710 0.91931 0.77135 0.07620 0.12383 0.24912 1.17420 0.81432 0.72353 0.73002 0.87514 0.92232 0.93301 0.15451 0.22768 0.25140 1.17421 0.81433 0.72327 0.72810 0.87572 0.92929 0.92101 0.15544 0.26060 0.23206 0.51385 0.26858 0.51146 0.26915 0.49758 0.20779 0.51447 0.22952 0.51623 0.24979 0.51602 0.25421 0.51642 0.25346 0.51845 0.24891 0.51599 0.27082 0.51749 0.26140 0.51677 0.26151 0.51086 0.26483 0.50896 0.26416 0.50691 0.25773 0.50887 0.26690 0.51179 0.26767 0.50889 0.26708 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 H H H H H H H H H H H H H H H H H -0.433408 -0.489260 0.419710 0.459719 -0.381876 -0.437395 0.435481 -0.363029 -0.402021 -0.359383 -0.425541 0.444352 -0.433234 -0.339434 -0.806138 -0.814022 0.217568 0.219383 0.294626 0.256018 0.233975 0.229776 0.230118 0.232645 0.213194 0.221112 0.221714 0.224317 0.226876 0.235362 0.224229 0.220542 0.224025 0.00000 -8.85324036e-01 -1.51805664e-01 -7.60440793e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2503 -0.3859 -0.1933 2.2913 -85.0444 -92.3767 -95.1353 1.6412 0.6173 -3.7014 5.8077 -1.5246 -4.2832 1.6412 0.6173 -3.7014 -46.9569 -2.6983 1.2678 19.5907 -10.6395 7.9340 -27.1812 1.3671 2.1519 1.3476 -7644.2160 -429.7319 -384.4282 11.6844 -45.1870 -24.0998 65.3011 -69.2684 62.0564 -1450.0163 -1437.7670 -149.8563 -18.4491 -32.6384 -14.0482 0 -635.6794652 3.971E-9 7.477E-6 4.3179172,-1.1334812,-3.184436,1.2202153,0.458963,-2.7519265 C01 [X(C15H17N1)] -0.885324 -0.1518057 -0.0760441 @ -0.000004594 0.000001766 0.000008609 -0.000001470 -0.000001566 0.000001553 0.000001119 0.000003478 -0.000023695 0.000016068 0.000010815 -0.000002282 -0.000001208 -0.000003244 0.000008076 0.000014348 -0.000002059 -0.000002109 -0.000011113 0.000008208 -0.000009490 0.000005378 0.000010918 0.000011725 -0.000009399 -0.000017998 -0.000003800 -0.000021509 -0.000005035 0.000004060 -0.000015568 -0.000014358 0.000001972 0.000002330 0.000003734 0.000007289 0.000012898 0.000000853 0.000008487 0.000003901 -0.000014141 0.000002983 0.000015042 0.000007052 -0.000008877 -0.000012125 -0.000000317 -0.000008602 -0.000002946 -0.000002949 0.000001465 0.000007521 -0.000002587 -0.000000841 0.000005041 0.000006830 -0.000002113 0.000002066 0.000002409 -0.000000710 0.000001481 -0.000003275 -0.000002197 -0.000003765 0.000004459 -0.000000526 -0.000001579 -0.000001504 -0.000002248 -0.000001241 -0.000000810 -0.000005933 -0.000003420 0.000001973 0.000003891 0.000001510 0.000001256 -0.000001863 0.000003428 0.000005120 0.000001344 -0.000006026 0.000006228 -0.000002171 -0.000005537 -0.000009661 -0.000005810 -0.000002271 -0.000005253 0.000007661 0.000001430 -0.000002334 0.000009727 0.000013389 0.000006546 -0.000003690 -0.000003180 0.000005448 0.000008116 194.16719999999992 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292573 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5058.inp" -scrdir="/scratch/" chk=000292573-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 000292573 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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| 0.000076 0.000028 0.111192 0.030155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.533365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.6124182456 194 452 194 57 57 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467251 0.000000 2.467845 1.523074 0.000000 1.400247 2.527490 3.800653 0.000000 3.018713 2.556716 1.419539 4.312422 0.000000 3.614889 2.557550 1.414577 4.921042 2.433995 0.000000 5.117737 4.392957 2.869988 6.504755 2.465816 2.464949 0.000000 4.355654 3.855474 2.459215 5.680905 1.410158 2.811838 1.420795 0.000000 4.792462 3.859773 2.459777 6.159857 2.813701 1.414206 1.417023 2.431162 0.000000 2.474337 2.975312 4.457228 1.424465 5.124039 5.495146 7.296088 6.529786 6.828526 0.000000 2.446383 3.819451 4.897228 1.428081 5.196011 6.015658 7.379029 6.476741 7.155541 2.444191 0.000000 4.284256 5.257710 6.641843 2.884431 7.097663 7.732395 9.372544 8.476377 9.018568 2.474767 2.469792 0.000000 3.755860 4.388004 5.863228 2.461522 6.462646 6.900834 8.688517 7.871177 8.238403 1.413133 2.807310 1.415208 0.000000 3.735174 4.990377 6.197183 2.463906 6.516476 7.312897 8.752974 7.824268 8.503373 2.815423 1.405651 1.422119 2.421027 0.000000 6.598507 5.912016 4.389170 7.985779 3.858182 3.862093 1.519312 2.557302 2.559481 8.806883 8.793900 10.849218 10.194169 10.178241 0.000000 5.803971 6.749452 8.151856 4.404253 8.591448 9.233006 10.887177 9.969331 10.531219 3.872364 3.861851 1.519836 2.564795 2.562029 12.361712 0.000000 2.144980 1.113741 2.166890 2.920140 3.466139 2.630234 4.882141 4.625906 4.042443 3.102393 4.223290 5.414529 4.452606 5.283330 6.375557 6.855263 0.000000 2.100727 1.110626 2.163735 2.758634 2.894998 3.233982 4.868358 4.209471 4.451476 2.787362 4.129510 5.171947 4.140955 5.131039 6.354845 6.599581 1.781081 0.000000 1.020033 2.129351 2.575521 2.083514 2.917785 3.608849 4.830606 4.086269 4.610103 3.369740 2.619522 4.836423 4.540465 4.017088 6.238766 6.333100 2.757497 2.949816 0.000000 2.831458 2.752884 2.176241 3.920027 1.096493 3.427402 3.456683 2.177551 3.910191 4.756792 4.677558 6.529345 5.992357 5.928988 4.733762 7.980161 3.825171 2.867416 2.802262 0.000000 3.885144 2.762293 2.175677 5.042517 3.430846 1.097050 3.453052 3.908824 2.177042 5.452425 6.187485 7.712667 6.814559 7.404420 4.735408 9.173695 2.366575 3.462949 3.986901 4.336914 0.000000 5.049634 4.728060 3.448647 6.293982 2.172398 3.909096 2.178967 1.097287 3.427627 7.188941 6.955367 8.983329 8.468233 8.270160 2.758303 10.441402 5.594213 4.978677 4.728740 2.501395 5.006089 0.000000 5.708869 4.731935 3.447570 7.048798 3.910450 2.175540 2.176245 3.428431 1.096793 7.665387 8.051429 9.877086 9.067142 9.386549 2.765146 11.379662 4.716335 5.339834 5.517825 5.006943 2.498228 4.338625 0.000000 2.739461 2.654236 4.145772 2.193189 4.956195 5.067717 6.989234 6.333383 6.424196 1.094540 3.446367 3.453017 2.168471 3.909568 8.499460 4.732792 2.625396 2.230569 3.736927 4.728768 4.944306 7.067006 7.209564 0.000000 2.673486 4.138979 4.930061 2.186638 5.059345 6.011456 7.116671 6.206114 7.008708 3.441370 1.097936 3.458802 3.905198 2.172150 8.448654 4.733609 4.630459 4.623425 2.413092 4.554250 6.287174 6.605486 7.905094 4.360858 0.000000 4.636358 5.025355 6.525855 3.446638 7.189891 7.496580 9.370447 8.596806 8.858205 2.166050 3.904715 2.173118 1.097479 3.420588 10.880034 2.771119 4.976532 4.622183 5.496073 6.751142 7.329729 9.217884 9.646804 2.473818 5.002628 0.000000 4.607005 5.947962 7.057431 3.450275 7.276409 8.167193 9.477721 8.519825 9.296666 3.913160 2.162288 2.181040 3.420657 1.097817 10.853708 2.765974 6.266066 6.148589 4.711141 6.649765 8.292546 8.889721 10.180298 5.007343 2.483943 4.335280 0.000000 7.147822 6.407186 4.907656 8.547315 4.637748 4.091467 2.181034 3.462853 2.684974 9.354363 9.370910 11.430980 10.755441 10.764085 1.103705 12.950527 6.706146 6.938710 6.764407 5.599801 4.776162 3.806638 2.444108 9.015338 9.021342 11.428397 11.443676 0.000000 6.880733 6.407386 4.907832 8.247618 4.156479 4.577764 2.181738 2.786571 3.380226 9.193077 8.903107 11.076710 10.545076 10.291100 1.105136 12.576609 6.969790 6.891109 6.396564 4.881589 5.507144 2.636786 3.674048 9.002597 8.438550 11.302953 10.875984 1.786840 0.000000 7.176160 6.379210 4.887845 8.533235 4.283596 4.427668 2.178204 2.989127 3.186667 9.246552 9.415380 11.358029 10.628982 10.770497 1.107273 12.857221 6.876112 6.651535 6.930340 5.080540 5.293796 3.018999 3.365056 8.858300 9.142590 11.248604 11.487298 1.782537 1.779467 0.000000 6.296869 7.300903 8.692356 4.920618 9.200012 9.693257 11.413696 10.559500 10.996463 4.521251 4.228591 2.185760 3.296995 2.897018 12.884034 1.107142 7.308709 7.286604 6.724618 8.650579 9.566810 11.066239 11.797225 5.404903 4.985321 3.535470 2.840040 13.413703 13.081165 13.449788 0.000000 6.298654 7.054499 8.516320 4.917197 9.031501 9.560310 11.316106 10.432687 10.897382 4.083270 4.648166 2.178955 2.671796 3.478026 12.811076 1.104188 7.080230 6.778815 6.950287 8.450021 9.436313 10.943500 11.720577 4.746473 5.612458 2.416217 3.835719 13.392165 13.102812 13.247521 1.783523 0.000000 6.287703 7.312622 8.642600 4.918818 8.917604 9.813795 11.285675 10.266193 11.057157 4.528574 4.221962 2.185256 3.304897 2.889676 12.726064 1.107059 7.558646 7.114400 6.760199 8.197099 9.859074 10.632279 11.960759 5.421033 4.973384 3.550804 2.827071 13.381610 12.870100 13.195989 1.779982 1.783363 0.000000 C15H17N 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 0 194.16719999999992 AuxInfo=1/0/N:15,16,8,9,13,14,5,6,10,11,2,7,12,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s3;;s5s7;s6s7;s4;s4;;s10s12;s11s12;s7;s12;s2;s2;s1;s5;s6;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2952135 0.1668695 0.1613388 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= 8515 NPrTT= 43165 LenC2= 7289 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.73D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.398447836458 -635.501644940326 -0.103197103868 -635.658445762376 -0.156800822050 -635.654169795675 0.004275966701 -635.679076697232 -0.024906901557 -635.679367598528 -0.000290901296 -635.679389473532 -0.000021875004 -635.679398665238 -0.000009191706 -635.679452659053 -0.000053993815 -635.679452688267 -0.000000029214 -635.679452881208 -0.000000192942 -635.679452922269 -0.000000041061 -635.679452935468 -0.000000013199 -635.679452935787 -0.000000000319 -635.679452935790 -0.000000000003 -635.679452935800 -0.000000000010 -635.679452936 16 6.322358069095e+02 -3.374529969271e+03 1.157002291181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615228. 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= 18915 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= 7.81D-15 1.00D-09 XBig12= 4.87D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 1.22D+02 1.76D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 4.22D-01 5.25D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.43D-04 1.29D-03. 58 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.13D-08 9.33D-06. 5 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 6.66D-13 7.53D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 4.25D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.146 2.450 144.393 9.247 -0.723 104.147 432.238 6.552 292.913 25.001 -1.498 186.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1594S Mon Apr 9 23:19:38 2018 -14.00242 -9.93487 -9.93431 -9.91844 -9.91657 -9.90758 -9.90607 -9.90566 -9.90538 -9.89491 -9.89185 -9.88926 -9.88874 -9.88854 -9.88587 -9.87924 -0.84778 -0.78149 -0.75446 -0.71368 -0.67861 -0.67515 -0.66038 -0.64428 -0.60403 -0.58539 -0.55079 -0.54014 -0.51842 -0.51239 -0.47312 -0.44969 -0.43064 -0.41819 -0.40438 -0.40119 -0.38135 -0.37976 -0.37424 -0.37337 -0.37166 -0.35868 -0.35732 -0.34855 -0.33864 -0.32413 -0.31616 -0.30771 -0.30238 -0.29807 -0.29600 -0.28149 -0.24168 -0.22788 -0.21522 -0.20985 -0.15427 -0.04122 -0.03888 -0.02266 -0.00324 0.07469 0.08320 0.08640 0.09275 0.10297 0.10876 0.11600 0.12074 0.13335 0.13738 0.14372 0.14788 0.15175 0.15527 0.16405 0.16880 0.16969 0.17131 0.17530 0.17920 0.19016 0.19431 0.19920 0.20458 0.21299 0.24087 0.24372 0.24708 0.25573 0.26179 0.26909 0.27824 0.27935 0.29075 0.29982 0.30717 0.31970 0.32385 0.32827 0.33986 0.34505 0.35099 0.35210 0.35857 0.36729 0.37093 0.37699 0.38111 0.38246 0.39474 0.39804 0.40611 0.40948 0.41137 0.41651 0.42485 0.43106 0.43302 0.44163 0.44530 0.44927 0.45689 0.46256 0.49134 0.49699 0.50274 0.51998 0.52244 0.53404 0.57083 0.60514 0.62812 0.63219 0.64480 0.65478 0.65734 0.66888 0.67462 0.73654 0.74060 0.75482 0.76324 0.78408 0.83340 0.87115 0.87814 0.89162 0.90630 0.93326 0.93906 0.95552 0.96564 0.97682 0.98126 1.01003 1.02570 1.03519 1.04881 1.05825 1.06946 1.07752 1.08743 1.10520 1.12622 1.14523 1.15853 1.18139 1.18966 1.26088 1.28014 1.28662 1.33692 1.34533 1.37472 1.45113 1.48265 1.55398 22.30123 22.34142 22.52960 22.56205 22.57278 22.59057 22.60076 22.62805 22.64517 22.66586 22.67502 22.70450 22.72095 22.78521 22.79927 31.55482 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 H H H H H H H H H H H H H H H H H -0.433494 -0.489316 0.419594 0.459689 -0.381753 -0.437492 0.435517 -0.363101 -0.401966 -0.359404 -0.425430 0.444382 -0.433255 -0.339396 -0.806125 -0.814114 0.217608 0.219403 0.294656 0.256011 0.234023 0.229799 0.230120 0.232639 0.213183 0.221097 0.221729 0.224318 0.226862 0.235352 0.224260 0.220559 0.224047 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 N C C C C C C C C C C C C C C C -0.138837 -0.052305 0.419594 0.459689 -0.125742 -0.203469 0.435517 -0.133302 -0.171846 -0.126766 -0.212247 0.444382 -0.212159 -0.117667 -0.119594 -0.145248 0.00000 -8.87897343e-01 -7.27395151e-02 -1.37707749e-01 2.75146421e+02 2.44959318e+00 1.44393156e+02 9.24696069e+00 -7.22595606e-01 1.04147262e+02 -2.5177 -2.1042 0.0006 0.0007 0.0009 11.2983 22.5939 29.4136 32.0687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9061 29.2101 31.8748 34.8670 50.4123 90.4631 131.9176 155.8189 175.4883 258.7137 299.1950 321.5035 332.8822 365.8776 391.1021 410.8945 411.1125 446.2831 459.3147 509.0163 518.9984 557.6522 636.2753 640.3823 710.2836 716.1648 735.5423 770.4259 805.8908 813.6158 815.2053 822.7077 854.6388 860.2221 925.1678 949.3845 952.0521 977.2682 980.0826 982.6477 1001.0469 1002.1044 1015.9456 1045.4128 1047.6841 1094.4522 1123.2250 1132.2783 1190.0621 1192.0159 1205.5214 1220.0649 1223.4230 1228.0272 1274.3812 1309.4344 1317.1264 1343.3580 1369.5833 1381.8701 1397.4633 1397.8322 1406.5744 1418.3423 1462.2039 1470.5773 1471.5313 1474.5510 1483.7535 1493.3218 1510.8511 1525.3602 1583.3791 1586.4038 1626.7472 1638.2708 2912.6391 2965.0775 2967.0379 2975.9277 3041.4910 3055.7822 3074.5084 3085.5246 3102.8820 3114.6848 3115.7652 3116.3853 3128.6409 3137.1534 3144.0734 3152.4912 3561.6300 2.4021 1.3268 3.4863 1.0492 3.5983 3.6015 4.0267 3.3591 4.5390 3.3159 2.7356 3.4912 3.1226 2.6478 1.3672 2.4641 2.7087 3.0230 4.9671 2.3850 2.8814 4.3516 6.8570 6.6967 2.8064 3.2473 4.2038 3.6919 1.5492 1.4765 1.5592 4.0832 1.2606 3.2691 1.3090 1.3236 1.3395 1.4083 1.4874 1.4739 1.6500 2.6030 2.5734 1.5066 1.5607 3.8860 1.3104 1.4031 1.1038 1.1005 1.2394 4.1278 2.1465 2.2116 1.6565 1.2920 1.4426 1.9786 3.9102 3.3802 1.2393 1.2470 2.7189 3.5229 1.4151 1.0461 1.0610 1.0876 1.2129 1.1727 2.4925 3.0256 5.0091 6.0382 6.4318 6.5128 1.0646 1.0945 1.0372 1.0381 1.0978 1.0960 1.0981 1.0993 1.0863 1.0872 1.0886 1.0877 1.0965 1.0961 1.0970 1.0944 1.0769 0.0006 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