Gaussian 09 GINC-KIMIK2023 CBGUSER 000142807 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9259.inp" -scrdir="/scratch/" chk=000142807.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142807 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 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 4 5 24 4 6 16 17 5 7 18 19 10 11 8 20 21 9 22 23 12 14 13 15 11 25 26 13 27 28 15 29 30 1.3815 1.3811 1.0097 1.5075 1.5645 1.0963 1.0982 1.5076 1.5646 1.0983 1.0963 1.3821 1.3824 1.5186 1.0966 1.0976 1.5187 1.0976 1.0966 1.4019 1.4017 1.4018 1.4018 1.4292 1.0813 1.0812 1.3892 1.0874 1.0874 1.3946 1.0873 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 4 6 6 16 5 5 5 7 7 18 1 1 2 1 1 3 2 2 2 8 8 20 3 3 3 9 9 22 6 6 12 7 7 13 4 4 11 5 5 10 8 8 13 9 9 12 8 8 15 9 9 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 5 24 24 6 16 17 16 17 17 7 18 19 18 19 19 2 10 10 3 11 11 8 20 21 20 21 21 9 22 23 22 23 23 12 14 14 13 15 15 11 25 25 10 26 26 13 27 27 12 28 28 15 29 29 14 30 30 109.1574 123.5394 123.5497 114.2565 109.9689 108.561 109.1165 108.4028 106.2144 114.2643 108.5515 109.9664 108.4073 109.114 106.2162 120.8937 105.7599 133.1996 120.9008 105.7618 133.1924 112.5651 109.6896 108.943 109.8978 109.3864 106.15 112.559 108.9512 109.6909 109.3832 109.903 106.1448 117.9344 119.6258 119.698 117.9376 119.6241 119.6983 107.3082 125.76 126.1817 107.292 125.7579 126.1938 119.0128 120.7152 118.6199 119.0086 120.7229 118.6133 118.8883 120.4949 118.8688 118.8838 120.4959 118.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 24 24 4 4 24 24 6 6 16 16 17 17 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 5 5 5 18 18 18 19 19 19 1 1 2 2 1 1 3 3 2 2 20 20 21 21 3 3 22 22 23 23 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 4 4 25 25 8 8 27 27 8 8 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 15 15 15 15 2 10 2 10 3 11 3 11 1 10 1 10 1 10 8 20 21 8 20 21 8 20 21 1 11 1 11 1 11 9 22 23 9 22 23 9 22 23 11 25 11 25 10 26 10 26 12 14 12 14 12 14 13 15 13 15 13 15 13 27 13 27 15 29 15 29 12 28 12 28 14 30 14 30 5 26 5 26 9 28 9 28 9 30 9 30 -154.5863 21.5619 4.1959 -179.6558 154.5922 -21.5809 -4.1875 179.6395 92.2779 -82.6341 -144.6354 40.4526 -28.8244 156.2636 -35.0436 -157.7373 86.4672 -158.5907 78.7157 -37.0799 86.1463 -36.5474 -152.3429 -92.2728 82.6726 28.8336 -156.221 144.64 -40.4146 35.0194 -86.489 157.7164 -86.1667 152.3249 36.5303 158.5669 37.0585 -78.7361 -12.8699 176.581 162.5947 -7.9544 12.9227 -176.5661 -162.5719 7.9392 95.4261 -65.7711 -141.9972 56.8056 -25.8321 172.9707 -95.4216 65.7815 25.8407 -172.9562 142.0006 -56.7963 -143.4012 21.7493 17.7819 -177.0675 143.0983 -21.6742 -17.7654 177.4621 143.394 -21.7419 -17.7948 177.0693 -143.1032 21.6794 17.7671 -177.4504 -0.0308 -170.4889 170.4673 0.0091 0.0096 165.461 -165.4539 -0.0025 0.0027 -165.0291 165.0253 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 7004 LenP2D= 24617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.54D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00439 0.01172 0.01542 0.01740 0.01789 0.01893 0.01952 0.01987 0.02020 0.02100 0.02125 0.02139 0.02144 0.02188 0.02191 0.02419 0.03030 0.03039 0.03875 0.05174 0.05311 0.05429 0.05739 0.05958 0.06114 0.07861 0.08345 0.08709 0.08812 0.09627 0.09659 0.10687 0.10831 0.13122 0.15278 0.15359 0.15668 0.15747 0.15777 0.15842 0.15987 0.16033 0.17413 0.20222 0.21989 0.22325 0.22461 0.22729 0.22832 0.23321 0.24193 0.26307 0.29229 0.30384 0.30436 0.31381 0.33155 0.33872 0.33880 0.33948 0.34059 0.34063 0.34069 0.34095 0.34340 0.34986 0.35116 0.35127 0.35143 0.35818 0.35845 0.37059 0.40537 0.41095 0.43206 0.43639 0.43821 0.45197 0.45712 0.46037 0.47523 0.48287 0.49078 RFO step: Lambda=-4.95482901D-07. 1 2 0.00050027 0.00000021 0.00000132 0.00000131 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.64207 2.64206 1.92594 2.86395 3.03881 2.08729 2.09444 2.86394 3.03883 2.09444 2.08729 2.66006 2.66007 2.87290 2.09090 2.08916 2.87289 2.08916 2.09090 2.68191 2.68640 2.68191 2.68640 2.73052 2.05934 2.05934 2.66159 2.07108 2.07108 2.68377 2.07484 2.07484 1.95171 2.15014 2.15014 2.00493 1.91455 1.90875 1.88947 1.87985 1.86067 2.00493 1.90876 1.91454 1.87986 1.88946 1.86067 2.08749 1.84883 2.33541 2.08749 1.84883 2.33540 1.90963 1.89019 1.89016 1.96874 1.92330 1.87989 1.90964 1.89014 1.89019 1.92331 1.96874 1.87990 2.05465 2.13579 2.05144 2.05466 2.13579 2.05144 1.88529 2.19129 2.20622 1.88529 2.19129 2.20622 2.10175 2.08484 2.08269 2.10175 2.08484 2.08269 2.09599 2.09093 2.08698 2.09599 2.09092 2.08698 -2.90878 0.09244 -0.02582 2.97540 2.90884 -0.09234 0.02587 -2.97530 1.33227 -1.62179 -2.81826 0.51087 -0.78339 2.54574 -0.46857 -2.62092 1.62825 -2.61473 1.51611 -0.51790 1.66279 -0.48956 -2.52357 -1.33221 1.62180 0.78347 -2.54571 2.81834 -0.51084 0.46844 -1.62839 2.62079 -1.66295 2.52341 0.48940 2.61457 0.51775 -1.51626 -0.05453 3.11538 2.91769 -0.19560 0.05427 -3.11545 -2.91789 0.19557 1.42567 -1.40335 -2.75236 0.70180 -0.65074 2.80343 -1.42559 1.40345 0.65080 -2.80333 2.75244 -0.70170 -2.56742 0.39460 0.27691 -3.04425 2.55360 -0.44136 -0.27596 3.01227 2.56744 -0.39459 -0.27691 3.04424 -2.55364 0.44133 0.27595 -3.01227 0.00016 -3.11300 3.11314 -0.00002 0.00001 2.96225 -2.96224 0.00001 0.00001 -2.99529 2.99530 0.00000 -0.00009 -0.00009 -0.00004 0.00001 -0.00015 -0.00001 0.00003 0.00001 -0.00015 0.00002 -0.00002 -0.00009 -0.00009 0.00004 -0.00006 0.00005 0.00004 0.00005 -0.00006 -0.00014 0.00007 -0.00014 0.00007 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00009 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 -0.00005 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00006 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00009 -0.00010 -0.00002 -0.00001 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00006 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00007 -0.00004 -0.00004 0.00006 0.00001 0.00001 -0.00007 0.00009 -0.00005 -0.00003 0.00002 0.00004 -0.00006 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0.00028 0.00036 -0.00036 -0.00115 0.00084 0.00005 0.00000 -0.00020 0.00020 0.00000 -0.00001 -0.00012 0.00011 0.00001 2.64179 2.64179 1.92583 2.86403 3.03850 2.08723 2.09448 2.86403 3.03854 2.09448 2.08723 2.65986 2.65985 2.87308 2.09075 2.08931 2.87307 2.08931 2.09075 2.68158 2.68654 2.68158 2.68654 2.73056 2.05928 2.05928 2.66157 2.07104 2.07104 2.68356 2.07480 2.07480 1.95179 2.15020 2.15020 2.00469 1.91450 1.90868 1.88983 1.87984 1.86070 2.00470 1.90868 1.91449 1.87984 1.88983 1.86070 2.08776 1.84888 2.33505 2.08778 1.84888 2.33505 1.90950 1.89026 1.89011 1.96885 1.92324 1.87995 1.90950 1.89010 1.89026 1.92325 1.96884 1.87995 2.05462 2.13603 2.05136 2.05463 2.13602 2.05136 1.88524 2.19125 2.20634 1.88524 2.19125 2.20634 2.10179 2.08492 2.08254 2.10178 2.08492 2.08255 2.09596 2.09108 2.08687 2.09596 2.09108 2.08687 -2.90964 0.09138 -0.02583 2.97518 2.90964 -0.09150 0.02584 -2.97530 1.33125 -1.62261 -2.81901 0.51032 -0.78417 2.54516 -0.46806 -2.62052 1.62858 -2.61427 1.51646 -0.51763 1.66304 -0.48942 -2.52351 -1.33121 1.62281 0.78422 -2.54495 2.81905 -0.51012 0.46801 -1.62864 2.62045 -1.66310 2.52344 0.48935 2.61421 0.51755 -1.51654 -0.05368 3.11503 2.91837 -0.19611 0.05400 -3.11494 -2.91821 0.19604 1.42549 -1.40401 -2.75247 0.70122 -0.65075 2.80295 -1.42546 1.40404 0.65077 -2.80291 2.75251 -0.70118 -2.56764 0.39415 0.27719 -3.04420 2.55382 -0.44124 -0.27623 3.01190 2.56764 -0.39416 -0.27720 3.04418 -2.55382 0.44123 0.27623 -3.01190 -0.00020 -3.11415 3.11398 0.00003 0.00000 2.96205 -2.96204 0.00001 0.00000 -2.99540 2.99541 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000038 0.002609 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.796910e-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 1 1 1 2 2 2 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 4 5 24 4 6 16 17 5 7 18 19 10 11 8 20 21 9 22 23 12 14 13 15 11 25 26 13 27 28 15 29 30 1.3981 1.3981 1.0192 1.5155 1.6081 1.1045 1.1083 1.5155 1.6081 1.1083 1.1045 1.4076 1.4076 1.5203 1.1065 1.1055 1.5203 1.1055 1.1065 1.4192 1.4216 1.4192 1.4216 1.4449 1.0898 1.0898 1.4085 1.096 1.096 1.4202 1.098 1.098 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 4 4 5 4 4 4 6 6 16 5 5 5 7 7 18 1 1 2 1 1 3 2 2 2 8 8 20 3 3 3 9 9 22 6 6 12 7 7 13 4 4 11 5 5 10 8 8 13 9 9 12 8 8 15 9 9 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 5 24 24 6 16 17 16 17 17 7 18 19 18 19 19 2 10 10 3 11 11 8 20 21 20 21 21 9 22 23 22 23 23 12 14 14 13 15 15 11 25 25 10 26 26 13 27 27 12 28 28 15 29 29 14 30 30 111.8249 123.1938 123.1938 114.8741 109.6955 109.3632 108.2585 107.7077 106.6085 114.874 109.3641 109.6948 107.7082 108.2579 106.6085 119.6045 105.9299 133.8091 119.6046 105.9299 133.8085 109.4137 108.2998 108.298 112.8004 110.1972 107.71 109.4141 108.2969 108.2998 110.1978 112.8003 107.7102 117.7226 122.3717 117.5387 117.7231 122.3715 117.5389 108.019 125.5518 126.4071 108.0194 125.5519 126.407 120.4215 119.4526 119.3293 120.4212 119.4528 119.3295 120.0914 119.8013 119.5751 120.0914 119.8012 119.5752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 24 24 4 4 24 24 6 6 16 16 17 17 4 4 4 16 16 16 17 17 17 7 7 18 18 19 19 5 5 5 18 18 18 19 19 19 1 1 2 2 1 1 3 3 2 2 20 20 21 21 3 3 22 22 23 23 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 4 4 25 25 8 8 27 27 8 8 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 15 15 15 2 10 2 10 3 11 3 11 1 10 1 10 1 10 8 20 21 8 20 21 8 20 21 1 11 1 11 1 11 9 22 23 9 22 23 9 22 23 11 25 11 25 10 26 10 26 12 14 12 14 12 14 13 15 13 15 13 15 13 27 13 27 15 29 15 29 12 28 12 28 14 30 14 30 5 26 5 26 9 28 9 28 9 30 9 -166.6608 5.2963 -1.4791 170.478 166.6642 -5.2906 1.4824 -170.4723 76.3334 -92.9218 -161.4743 29.2705 -44.8849 145.8599 -26.8471 -150.1677 93.292 -149.8128 86.8667 -29.6736 95.271 -28.0495 -144.5898 -76.3299 92.9222 44.8896 -145.8583 161.4792 -29.2688 26.8397 -93.2996 150.1604 -95.2799 144.5807 28.0408 149.804 29.6647 -86.8753 -3.1242 178.4979 167.1711 -11.2068 3.1096 -178.5019 -167.1829 11.2056 81.685 -80.406 -157.6987 40.2104 -37.2846 160.6245 -81.6805 80.412 37.2882 -160.6192 157.703 -40.2044 -147.1024 22.609 15.8656 -174.4229 146.3106 -25.2879 -15.8114 172.5901 147.1036 -22.6081 -15.8659 174.4224 -146.3128 25.2861 15.8109 -172.5902 0.0093 -178.3617 178.3695 -0.0014 0.0003 169.7246 -169.7237 0.0006 0.0004 -171.6174 171.6179 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.513953 0.000000 2.513781 4.867500 0.000000 1.381508 1.507545 3.637553 0.000000 1.381120 3.637341 1.507628 2.251300 0.000000 3.428108 1.564535 5.325054 2.580387 4.317495 0.000000 3.428108 5.325220 1.564597 4.317886 2.580623 5.322900 0.000000 3.238631 2.564667 4.467372 2.890297 3.813321 1.518643 4.115662 0.000000 3.238606 4.467451 2.564658 3.813575 2.890287 4.115607 1.518679 2.748900 0.000000 2.203625 2.652447 3.740721 1.382098 2.264554 3.502698 4.458624 3.713042 4.209101 0.000000 2.203590 3.740689 2.652735 2.264544 1.382408 4.458504 3.503386 4.209295 3.713564 1.429200 0.000000 3.635278 3.415308 4.292433 3.267551 3.715286 2.503226 3.696016 1.401866 2.404918 3.576806 3.844703 0.000000 3.635368 4.292675 3.415238 3.715594 3.267581 3.696075 2.503241 2.405031 1.401797 3.844539 3.577400 1.389200 0.000000 3.180090 3.167637 4.101559 3.383719 3.819460 2.524984 3.714789 1.401689 2.408060 4.412478 4.633172 2.424247 2.795468 0.000000 3.180049 4.101488 3.167749 3.819643 3.383647 3.714672 2.525127 2.407982 1.401844 4.632915 4.412923 2.795432 2.424325 1.394600 0.000000 3.342747 1.096276 5.746481 2.145538 4.395484 2.184716 6.290594 3.467843 5.476924 2.914560 4.223488 4.185920 5.157956 4.217357 5.186826 0.000000 2.629333 1.098222 5.024324 2.129038 3.955967 2.176861 5.570091 3.012660 4.759362 3.446366 4.351539 4.110703 4.874324 3.157489 4.105682 1.755072 0.000000 2.629209 5.024422 1.098297 3.956266 2.129042 5.570149 2.177029 4.759531 3.012915 4.351613 3.446560 4.874353 4.110881 4.106042 3.157849 5.946841 4.938500 0.000000 3.342551 5.746421 1.096329 4.395581 2.145619 6.290342 2.184778 5.476788 3.467816 4.223447 2.914578 5.157586 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3.992622 5.335875 4.366112 6.624869 6.112922 1.774327 0.000000 4.064050 2.219790 6.249521 3.496199 5.296447 1.106457 6.236255 2.199815 4.928492 4.645121 5.608302 3.434822 4.628720 2.820733 4.202829 2.716699 2.348738 6.389356 7.256924 0.000000 4.075627 2.219097 6.148311 3.143202 5.012792 1.105536 6.124371 2.166559 4.840631 3.818246 4.908412 2.673067 4.052084 3.458403 4.616481 2.363132 3.045891 6.579492 7.014683 1.786243 0.000000 4.075657 6.148363 2.219094 5.012888 3.143255 6.124411 1.105536 4.840668 2.166563 4.908635 3.818315 4.052125 2.673102 4.616493 3.458393 7.014804 6.579432 3.045862 2.363077 6.942479 6.584639 0.000000 4.063964 6.249427 2.219801 5.296404 3.496178 6.236217 1.106456 4.928470 2.199811 5.608368 4.645117 4.628715 3.434832 4.202793 2.820694 7.256866 6.389129 2.348725 2.716762 6.835139 6.942418 1.786246 0.000000 1.019166 2.744565 2.744564 2.133928 2.133927 3.308763 3.308693 2.806882 2.806826 3.213034 3.213029 3.340684 3.340665 2.461199 2.461162 3.774607 2.632235 2.632314 3.774623 3.820729 4.241771 4.241744 3.820586 0.000000 3.295055 3.103306 4.827445 2.225507 3.360766 4.017451 5.588550 4.351982 5.170397 1.089758 2.268156 3.913338 4.378522 5.367391 5.718234 2.936575 3.992442 5.484967 5.173540 5.007768 3.903564 5.768167 6.617903 4.234610 0.000000 3.295055 4.827418 3.103295 3.360757 2.225509 5.588390 4.017445 5.170249 4.351870 2.268154 1.089758 4.378306 3.913139 5.718139 5.367311 5.173565 5.484980 3.992435 2.936539 6.617794 5.767881 3.903610 5.007782 4.234604 2.738511 0.000000 3.768066 3.459288 4.935563 3.255777 4.043239 2.730294 4.597044 2.178275 3.436315 3.311421 3.814562 1.095967 2.167282 3.425530 3.906321 3.900439 4.421808 5.689792 5.626353 3.722341 2.436733 4.720377 5.551724 4.156882 3.544568 4.399921 0.000000 3.768058 4.935598 3.459228 4.043296 3.255722 4.597041 2.730302 3.436320 2.178276 3.814742 3.311287 2.167284 1.095968 3.906325 3.425532 5.626481 5.689741 4.421805 3.900273 5.551725 4.720327 2.436785 3.722373 4.156860 4.400190 3.544338 2.482130 0.000000 3.656023 3.575298 5.028549 4.052152 4.713698 2.842434 4.677423 2.185833 3.450151 5.286503 5.618258 3.428061 3.908761 1.097958 2.182129 4.580326 3.366031 4.926069 6.129364 2.653985 3.819181 5.574415 4.915135 2.884808 6.074199 6.614566 4.338963 5.004190 0.000000 3.655992 5.028453 3.575380 4.713661 4.052163 4.677420 2.842418 3.450150 2.185831 5.618299 5.286468 3.908757 3.428060 2.182131 1.097958 6.129280 4.925831 3.366237 4.580417 4.915182 5.574408 3.819147 2.653925 2.884751 6.614630 6.074156 5.004186 4.338962 2.504017 0.000000 0.9226461 0.7513794 0.5290180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6994 LenP2D= 24504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.75D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.095098214683 -596.182052884292 -0.086954669609 -596.345759292000 -0.163706407708 -596.348154803057 -0.002395511057 -596.367840712494 -0.019685909437 -596.367946146772 -0.000105434278 -596.367992499519 -0.000046352746 -596.367994717435 -0.000002217916 -596.367765419381 0.000229298054 -596.367766310924 -0.000000891543 -596.367766243908 0.000000067016 -596.367766385541 -0.000000141633 -596.367766394985 -0.000000009444 -596.367766395526 -0.000000000541 -596.367766395653 -0.000000000127 -596.367766395662 -0.000000000009 -596.367766395666 -0.000000000005 -596.367766396 17 5.940379722878e+02 -3.390459402395e+03 1.197424594702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14155137e-04 1.14419093e-01 -5.09996598e-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 7 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 0.000215603 0.037734708 -0.001480878 -0.003810467 -0.007456477 -0.003485383 0.003802047 -0.007483404 -0.003506008 0.029248658 -0.017908617 -0.015853673 -0.029427399 -0.018132991 -0.015523807 0.005848005 0.013859235 0.004999600 -0.005842042 0.013856720 0.004997356 0.020621315 -0.008519229 0.000554793 -0.020620921 -0.008478610 0.000393009 0.006800872 0.000291110 0.020709454 -0.006859415 0.000535359 0.020516490 0.006522121 -0.001888680 0.003231023 -0.006491258 -0.001928599 0.003307606 0.004270564 -0.000062116 -0.004469827 -0.004328275 -0.000097778 -0.004340971 0.005723186 -0.001946206 0.002109720 0.000945907 0.000968833 -0.006983642 -0.000960062 0.000975330 -0.006937584 -0.005691790 -0.001932453 0.002097764 0.007408266 0.000077214 -0.006134278 0.001514886 -0.001643052 0.005217299 -0.001501819 -0.001656189 0.005192488 -0.007376948 0.000056657 -0.006124995 -0.000002458 0.008804637 -0.004691022 0.003582700 -0.002381329 0.003918608 -0.003597695 -0.002392082 0.003957993 0.005149863 0.000016768 0.004072659 -0.005139184 0.000027515 0.004029465 0.005439962 0.003356377 -0.004883226 -0.005444223 0.003347349 -0.004890031 0.037734708 0.009368136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.392241128442 -596.392265332269 -0.000024203827 -596.392262235916 0.000003096353 -596.392266539921 -0.000004304005 -596.392266625047 -0.000000085126 -596.392266630557 -0.000000005509 -596.392266631569 -0.000000001013 -596.392266631669 -0.000000000099 -596.392266631697 -0.000000000028 -596.392266632 9 5.932081847473e+02 -3.380739849140e+03 1.193074946968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.017594 -9.915899 -9.915889 -9.908166 -9.908147 -9.907439 -9.907434 -9.903650 -9.903647 -9.902973 -9.902682 -9.896767 -9.896443 -9.874018 -9.873792 -0.879619 -0.778594 -0.734723 -0.690587 -0.684615 -0.675174 -0.668686 -0.605021 -0.594131 -0.545576 -0.532616 -0.517020 -0.510370 -0.496543 -0.450164 -0.428464 -0.405184 -0.403039 -0.395739 -0.392806 -0.374388 -0.373805 -0.367267 -0.359653 -0.345085 -0.338124 -0.325437 -0.318417 -0.315398 -0.303840 -0.300509 -0.292112 -0.285138 -0.271838 -0.223599 -0.198588 -0.195420 -0.164314 -0.043189 -0.036594 0.007138 0.043645 0.070399 0.079357 0.084460 0.095984 0.115190 0.116535 0.119501 0.130180 0.136225 0.138173 0.142659 0.147846 0.152074 0.165068 0.166924 0.176441 0.183323 0.188122 0.196658 0.208037 0.215646 0.225737 0.226267 0.230281 0.239243 0.253996 0.254371 0.258469 0.263966 0.286321 0.292246 0.304493 0.308412 0.315371 0.328406 0.337301 0.341879 0.347982 0.351216 0.366290 0.376345 0.381706 0.382569 0.383079 0.386066 0.395064 0.399728 0.414026 0.422306 0.427563 0.431541 0.452964 0.458162 0.465760 0.469851 0.489637 0.496175 0.506905 0.517120 0.535498 0.565698 0.568456 0.572246 0.586644 0.609760 0.629650 0.630449 0.651044 0.671978 0.680895 0.693347 0.700724 0.710156 0.716245 0.771882 0.778039 0.807962 0.858644 0.866003 0.891034 0.936036 0.940323 0.943645 0.950891 0.954478 0.990700 1.024648 1.032355 1.041942 1.060086 1.064469 1.076914 1.109647 1.124833 1.149601 1.160796 1.171262 1.187932 1.193253 1.220147 1.229778 1.230117 1.347061 1.392569 1.401842 1.477343 1.480221 1.508496 22.320632 22.459003 22.469255 22.577150 22.578880 22.589959 22.634291 22.639936 22.672223 22.677154 22.680115 22.708091 22.765965 22.795479 31.533008 22.043911 15.956210 15.957289 15.954365 15.956603 15.958098 15.958668 15.957947 15.958311 15.954947 15.955486 15.954015 15.954707 15.956255 15.955707 1.798276 1.471863 1.409149 1.504918 1.521397 1.626876 1.615193 1.610723 1.471944 1.402468 1.532305 1.444343 1.345060 1.450726 1.121152 1.075894 1.289043 1.321456 1.046130 1.054159 1.191759 1.242423 1.198747 1.293363 1.318798 1.220374 1.287216 1.289296 1.408688 1.318527 1.254240 1.253539 1.319334 1.357071 1.175781 1.275802 1.352706 1.300833 1.464245 1.362013 1.679717 1.460764 1.619266 1.205290 1.069699 1.192565 1.131915 1.110481 1.158650 1.210212 1.158669 1.077415 1.310638 1.129419 1.170960 1.304765 1.451544 1.285403 1.214370 1.434977 1.305942 1.677217 1.255197 1.170723 1.448324 1.277819 1.137808 1.133594 1.355339 1.253820 1.089385 1.316602 1.357099 1.451334 1.524819 1.405016 1.471232 1.099379 1.216202 1.747632 1.701212 2.501048 1.579633 1.843783 1.892238 2.041682 1.947285 1.838927 2.091383 2.069634 2.261205 1.808233 1.758041 2.014245 1.965989 2.180747 2.056138 1.895316 2.054736 2.022139 2.107545 2.211440 2.166439 2.255156 2.130847 2.565580 2.826058 3.057986 2.276817 2.033765 2.307495 2.995718 2.233600 1.916574 2.023358 1.946542 2.157883 2.302663 2.272137 2.831950 2.692720 2.771343 2.941176 2.871124 3.037806 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15919 0.83103 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0.92023 0.09661 0.22649 0.13349 1.17439 0.81406 0.74677 0.56313 0.91043 0.80048 0.89944 0.10163 0.24189 0.17606 1.17439 0.81406 0.74677 0.56313 0.91041 0.80049 0.89944 0.10168 0.24184 0.17607 0.51254 0.25700 0.51309 0.27918 0.51309 0.27918 0.51254 0.25700 0.51393 0.26923 0.51451 0.26906 0.51451 0.26906 0.51393 0.26922 0.49344 0.18664 0.51575 0.23861 0.51575 0.23861 0.51600 0.25207 0.51600 0.25207 0.51542 0.24439 0.51542 0.24439 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 N 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 -0.451191 -0.553672 -0.553682 0.392117 0.392115 -0.562554 -0.562575 0.429011 0.429027 -0.451535 -0.451519 -0.348649 -0.348647 -0.428291 -0.428300 0.230459 0.207727 0.207733 0.230459 0.216841 0.216427 0.216428 0.216844 0.319914 0.245640 0.245642 0.231927 0.231926 0.240190 0.240191 0.00000 -5.32212515e-05 1.37428942e-01 -4.34524482e-01 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AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000142807 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19952.inp" -scrdir="/scratch/" chk=000142807-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 000142807 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 14 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 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 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 (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| 0.000294 0.000112 0.020951 0.008024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.997401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0644340482 180 420 180 53 53 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 30 30 30 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518950 0.000000 2.518948 4.993085 0.000000 1.398121 1.515535 3.722879 0.000000 1.398120 3.722875 1.515532 2.315797 0.000000 3.328290 1.608068 5.486476 2.633046 4.437852 0.000000 3.328265 5.486452 1.608082 4.437869 2.633052 5.510698 0.000000 2.954399 2.553876 4.553166 2.827664 3.819119 1.520272 4.241821 0.000000 2.954367 4.553125 2.553890 3.819120 2.827638 4.241813 1.520268 2.845699 0.000000 2.239758 2.689227 3.800876 1.407644 2.308170 3.652031 4.615242 3.737574 4.252227 0.000000 2.239759 3.800856 2.689221 2.308162 1.407647 4.615125 3.652036 4.252126 3.737497 1.444930 0.000000 3.144902 3.270851 4.210806 3.002257 3.503566 2.516493 3.754242 1.419205 2.454011 3.374557 3.663575 0.000000 3.144891 4.210813 3.270825 3.503603 3.002211 3.754238 2.516496 2.454015 1.419204 3.663721 3.374427 1.408455 0.000000 3.053328 3.326273 4.260958 3.487864 3.931177 2.578057 3.804288 1.421583 2.462181 4.557931 4.777681 2.429121 2.810856 0.000000 3.053308 4.260883 3.326339 3.931158 3.487867 3.804285 2.578050 2.462180 1.421584 4.777745 4.557873 2.810855 2.429123 1.420190 0.000000 3.406603 1.104546 5.856502 2.155272 4.470691 2.217854 6.436356 3.435853 5.536915 2.909083 4.246793 3.992730 5.027199 4.366067 5.335829 0.000000 2.719147 1.108328 5.197994 2.153850 4.074416 2.213248 5.776021 3.074689 4.914496 3.471110 4.417262 4.050762 4.866583 3.420774 4.363165 1.774327 0.000000 2.719189 5.198048 1.108328 4.074447 2.153859 5.776154 2.213266 4.914651 3.074784 4.417258 3.471113 4.866670 4.050815 4.363370 3.420959 6.112952 5.165349 0.000000 3.406605 5.856492 1.104544 4.470679 2.155260 6.436334 2.217857 5.536904 3.435823 4.246770 2.909056 5.027113 3.992622 5.335875 4.366112 6.624869 6.112922 1.774327 0.000000 4.064050 2.219790 6.249521 3.496199 5.296447 1.106457 6.236255 2.199815 4.928492 4.645121 5.608303 3.434821 4.628720 2.820733 4.202829 2.716699 2.348738 6.389356 7.256924 0.000000 4.075628 2.219098 6.148312 3.143202 5.012793 1.105536 6.124372 2.166559 4.840632 3.818246 4.908413 2.673067 4.052084 3.458403 4.616482 2.363132 3.045891 6.579492 7.014684 1.786243 0.000000 4.075658 6.148362 2.219094 5.012889 3.143254 6.124411 1.105536 4.840668 2.166563 4.908635 3.818315 4.052125 2.673102 4.616493 3.458393 7.014805 6.579432 3.045861 2.363077 6.942479 6.584639 0.000000 4.063965 6.249427 2.219801 5.296404 3.496177 6.236217 1.106456 4.928470 2.199811 5.608368 4.645117 4.628715 3.434832 4.202793 2.820694 7.256867 6.389130 2.348725 2.716762 6.835139 6.942419 1.786245 0.000000 1.019166 2.744564 2.744565 2.133928 2.133927 3.308762 3.308693 2.806882 2.806826 3.213034 3.213029 3.340684 3.340664 2.461198 2.461162 3.774607 2.632235 2.632315 3.774623 3.820728 4.241771 4.241744 3.820586 0.000000 3.295055 3.103307 4.827446 2.225507 3.360768 4.017451 5.588550 4.351982 5.170398 1.089758 2.268157 3.913339 4.378522 5.367391 5.718235 2.936575 3.992442 5.484968 5.173540 5.007768 3.903564 5.768167 6.617903 4.234611 0.000000 3.295055 4.827418 3.103295 3.360757 2.225509 5.588390 4.017445 5.170249 4.351870 2.268155 1.089757 4.378306 3.913139 5.718139 5.367310 5.173566 5.484979 3.992435 2.936539 6.617794 5.767882 3.903610 5.007781 4.234604 2.738512 0.000000 3.768067 3.459288 4.935564 3.255777 4.043240 2.730293 4.597043 2.178274 3.436314 3.311421 3.814562 1.095967 2.167281 3.425530 3.906322 3.900440 4.421808 5.689792 5.626353 3.722340 2.436733 4.720377 5.551724 4.156882 3.544568 4.399921 0.000000 3.768058 4.935597 3.459228 4.043296 3.255721 4.597040 2.730301 3.436320 2.178275 3.814741 3.311287 2.167284 1.095968 3.906325 3.425532 5.626481 5.689740 4.421805 3.900273 5.551724 4.720327 2.436785 3.722373 4.156860 4.400191 3.544338 2.482130 0.000000 3.656023 3.575298 5.028548 4.052151 4.713697 2.842435 4.677422 2.185833 3.450151 5.286502 5.618258 3.428061 3.908759 1.097958 2.182129 4.580326 3.366031 4.926068 6.129364 2.653985 3.819182 5.574414 4.915134 2.884807 6.074198 6.614565 4.338962 5.004189 0.000000 3.655992 5.028453 3.575380 4.713661 4.052162 4.677420 2.842418 3.450151 2.185831 5.618299 5.286468 3.908757 3.428059 2.182131 1.097957 6.129280 4.925832 3.366237 4.580417 4.915182 5.574409 3.819146 2.653924 2.884751 6.614631 6.074155 5.004185 4.338962 2.504017 0.000000 C14H15N 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,6,7,2,3,10,11,8,9,4,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30NCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s6;s7;s4;s5s10;s8;s9s12;s8;s9s14;s2;s2;s3;s3;s6;s6;s7;s7;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9226461 0.7513793 0.5290180 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= 7260 NPrTT= 36945 LenC2= 6994 LenP2D= 24504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.75D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.147998629073 -596.224778921684 -0.076780292611 -596.366465770360 -0.141686848676 -596.369364596127 -0.002898825767 -596.391665213698 -0.022300617571 -596.391745004422 -0.000079790724 -596.391775385512 -0.000030381089 -596.391776141667 -0.000000756155 -596.392255744701 -0.000479603035 -596.392256877140 -0.000001132438 -596.392256737125 0.000000140015 -596.392256967818 -0.000000230694 -596.392256975773 -0.000000007955 -596.392256976365 -0.000000000591 -596.392256976376 -0.000000000012 -596.392256976390 -0.000000000013 -596.392256976 16 5.932082393714e+02 -3.380740123259e+03 1.193075192863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663801. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.24D-15 1.08D-09 XBig12= 3.68D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.24D-15 1.08D-09 XBig12= 1.38D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 7.24D-15 1.08D-09 XBig12= 4.00D-01 6.89D-02. 90 vectors produced by pass 3 Test12= 7.24D-15 1.08D-09 XBig12= 1.10D-04 1.32D-03. 56 vectors produced by pass 4 Test12= 7.24D-15 1.08D-09 XBig12= 7.95D-09 8.79D-06. 4 vectors produced by pass 5 Test12= 7.24D-15 1.08D-09 XBig12= 5.35D-13 7.46D-08. 3 vectors produced by pass 6 Test12= 7.24D-15 1.08D-09 XBig12= 5.01D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.286 0.000 130.627 0.000 19.597 120.545 359.772 0.000 225.333 0.000 72.910 260.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.300S 2017-07-17T17:37:09.000+02:00 -14.01761 -9.91592 -9.91591 -9.90815 -9.90813 -9.90745 -9.90744 -9.90364 -9.90363 -9.90295 -9.90266 -9.89676 -9.89644 -9.87402 -9.87379 -0.87962 -0.77858 -0.73472 -0.69059 -0.68461 -0.67517 -0.66868 -0.60502 -0.59413 -0.54557 -0.53261 -0.51702 -0.51036 -0.49655 -0.45016 -0.42845 -0.40518 -0.40304 -0.39574 -0.39281 -0.37438 -0.37380 -0.36726 -0.35965 -0.34508 -0.33812 -0.32544 -0.31841 -0.31540 -0.30384 -0.30051 -0.29211 -0.28513 -0.27183 -0.22359 -0.19858 -0.19541 -0.16432 -0.04318 -0.03657 0.00713 0.04363 0.07040 0.07937 0.08446 0.09600 0.11519 0.11654 0.11950 0.13020 0.13623 0.13818 0.14266 0.14788 0.15207 0.16507 0.16693 0.17644 0.18334 0.18812 0.19668 0.20804 0.21567 0.22577 0.22627 0.23029 0.23925 0.25400 0.25437 0.25847 0.26400 0.28632 0.29226 0.30454 0.30842 0.31539 0.32846 0.33732 0.34189 0.34799 0.35125 0.36629 0.37633 0.38170 0.38257 0.38311 0.38604 0.39506 0.39969 0.41402 0.42229 0.42760 0.43152 0.45295 0.45816 0.46579 0.46987 0.48964 0.49617 0.50691 0.51715 0.53551 0.56573 0.56848 0.57231 0.58663 0.60977 0.62967 0.63038 0.65101 0.67200 0.68090 0.69336 0.70073 0.71016 0.71624 0.77188 0.77797 0.80799 0.85865 0.86599 0.89105 0.93609 0.94030 0.94364 0.95088 0.95448 0.99071 1.02466 1.03238 1.04194 1.06007 1.06448 1.07690 1.10963 1.12485 1.14959 1.16080 1.17128 1.18794 1.19330 1.22018 1.22976 1.23015 1.34707 1.39258 1.40183 1.47734 1.48022 1.50850 22.32064 22.45900 22.46925 22.57716 22.57889 22.58996 22.63429 22.63994 22.67222 22.67716 22.68012 22.70810 22.76596 22.79549 31.53299 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 N 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 -0.450950 -0.553961 -0.553968 0.391760 0.391755 -0.561955 -0.561975 0.429086 0.429103 -0.451328 -0.451311 -0.348826 -0.348823 -0.428248 -0.428258 0.230519 0.207807 0.207811 0.230519 0.216725 0.216257 0.216257 0.216728 0.319906 0.245603 0.245606 0.231929 0.231927 0.240151 0.240153 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 N C C C C C C C C C C C C C C -0.131044 -0.115634 -0.115638 0.391760 0.391755 -0.128973 -0.128991 0.429086 0.429103 -0.205725 -0.205705 -0.116897 -0.116896 -0.188097 -0.188105 0.00000 1.42427921e-05 -2.11062661e-01 -4.03880163e-01 1.77286467e+02 -2.04399624e-04 1.30626745e+02 2.21004878e-04 1.95971354e+01 1.20544742e+02 -10.4407 -7.0365 0.0005 0.0006 0.0007 16.5738 100.0485 129.7387 142.6648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.0118 129.7304 142.6203 189.7096 229.3695 265.6027 291.3267 331.1269 356.8584 358.8570 374.1050 428.7384 490.2418 503.4008 564.7465 612.8897 625.7752 642.2039 642.2596 665.3916 698.6002 722.8661 736.4656 772.1967 779.4501 797.9271 807.7526 835.4389 846.8855 874.9497 881.5140 884.8781 940.4339 952.4346 955.5803 977.4323 992.2049 996.4709 1004.4102 1041.1808 1096.2385 1137.7244 1144.0828 1167.2021 1168.8556 1183.6399 1184.0751 1200.4431 1204.1725 1261.8760 1264.3154 1268.4105 1291.9015 1310.5979 1314.3286 1319.1543 1373.8927 1398.9062 1405.9576 1414.1610 1457.9905 1458.2231 1473.2640 1473.5916 1493.8447 1496.4705 1566.5200 1577.9159 1601.9373 2981.0371 2981.5057 2996.0414 2997.0122 3048.4241 3048.6551 3066.6062 3066.9475 3102.0327 3122.2099 3126.4895 3147.9216 3194.0214 3215.2511 3570.4115 2.3851 3.8694 2.8963 5.9273 2.5914 3.5597 2.4300 2.3015 2.6029 4.4144 4.2274 2.7319 5.1914 3.8989 2.8166 2.7789 6.2928 1.2708 3.9161 4.0318 3.0784 2.2415 3.5453 1.2691 1.8755 2.0288 1.3805 1.4920 1.9821 2.3992 3.8509 4.2828 1.3945 1.4383 1.9289 1.9884 3.1469 2.5928 2.8901 1.4686 1.4017 1.1449 1.1852 1.2806 1.2928 1.1301 1.4317 3.2222 1.8548 1.1874 2.2416 1.4215 1.3348 1.2435 1.4919 1.6818 6.8530 2.5304 3.2084 3.4090 1.0969 1.1291 1.1285 1.1061 2.6148 6.9744 6.3991 3.6789 6.3112 1.0633 1.0634 1.0606 1.0609 1.0994 1.0991 1.1030 1.1028 1.0865 1.0869 1.0959 1.0973 1.0924 1.1032 1.0798 0.0141 0.0384 0.0347 0.1257 0.0803 0.1480 0.1215 0.1487 0.1953 0.3349 0.3486 0.2959 0.7351 0.5821 0.5293 0.6150 1.4519 0.3088 0.9517 1.0517 0.8852 0.6901 1.1329 0.4459 0.6714 0.7610 0.5307 0.6135 0.8376 1.0821 1.7631 1.9758 0.7266 0.7687 1.0377 1.1193 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