Gaussian 09 GINC-KIMIK2035 CBGUSER 000271835 EM64L-G09RevD.01 15-Mar-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:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19226.inp" -scrdir="/scratch/" chk=000271835.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271835 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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 10 16 3 4 8 5 9 6 11 7 10 7 12 17 13 18 14 19 15 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.2883 1.4652 1.4205 1.4395 1.4335 1.4345 1.4323 1.3864 1.4967 1.3736 1.4966 1.4269 1.4962 1.09 1.3711 1.0926 1.3715 1.0899 1.5043 1.0992 1.0997 1.1 1.0991 1.0975 1.0998 1.4246 1.0883 1.0881 1.0973 1.0991 1.0994 1.1061 1.1014 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 13 3 3 14 1 1 5 4 4 4 20 20 21 6 6 6 23 23 24 8 8 14 9 9 13 10 10 10 28 28 29 1 1 1 31 31 32 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 8 8 5 9 9 6 11 11 7 10 10 7 12 12 6 17 17 13 18 18 14 19 19 5 15 15 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 122.6965 119.8553 118.2198 121.9245 118.8549 119.382 121.762 119.734 120.3238 119.9413 120.4527 120.1297 119.4051 120.1475 121.6742 118.1783 120.9382 120.323 118.7368 121.3121 118.151 120.5367 120.8217 118.6373 120.5343 117.5559 128.7763 113.6599 111.1917 110.9696 113.0339 107.5077 106.9519 106.898 111.3359 112.6639 111.1332 107.1315 107.3997 106.8924 120.1964 120.9671 118.8359 120.0597 121.0365 118.9031 112.7559 110.5541 111.3379 107.5731 107.5475 106.8032 107.9115 116.5582 108.3825 108.3589 106.9326 108.306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 2 2 2 6 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 4 7 7 7 2 2 18 18 3 3 19 19 1 1 1 5 5 5 8 8 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 16 16 16 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 5 15 31 32 33 5 9 5 9 6 11 6 11 13 18 13 18 7 10 7 10 14 19 14 19 7 12 7 12 20 21 22 20 21 22 6 17 6 17 1 15 1 15 5 17 5 17 23 24 25 23 24 25 14 26 14 26 13 27 13 27 28 29 30 28 29 30 9 27 9 27 179.3683 0.4609 126.9989 4.8841 -117.5368 0.9196 -178.7114 -179.3273 1.0416 0.2047 179.8715 -179.5389 0.1278 -0.5033 179.6552 179.2444 -0.5972 -1.5414 177.1635 178.0805 -3.2146 -0.8586 178.2071 179.5215 -1.4129 -0.7422 179.2774 179.5898 -0.3906 122.0443 -118.3435 1.7361 -58.2897 61.3226 -178.5978 1.0312 -178.4537 -177.6831 2.8321 97.5955 -83.3344 -83.686 95.3841 0.127 179.6199 -179.892 -0.3991 60.0825 -179.5325 -59.5985 -119.8983 0.4868 120.4207 -0.2508 -179.9598 179.587 -0.122 0.0994 179.7886 -178.9484 0.7407 -11.8132 108.6475 -132.8017 169.2444 -70.295 48.2558 0.4601 -179.2356 -179.8247 0.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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= 7900 LenP2D= 26298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00222 0.00383 0.00752 0.00849 0.01514 0.01564 0.01663 0.01691 0.01830 0.01881 0.01938 0.02030 0.02059 0.02083 0.02130 0.02172 0.02236 0.02305 0.02319 0.03142 0.04410 0.06954 0.07111 0.07127 0.07197 0.07265 0.07432 0.09442 0.10378 0.13242 0.15656 0.15759 0.15914 0.15998 0.16006 0.16008 0.16017 0.16033 0.16047 0.16097 0.16158 0.16176 0.16287 0.16332 0.16416 0.16625 0.22016 0.22487 0.23460 0.24353 0.24581 0.24764 0.24914 0.25094 0.25641 0.29345 0.31315 0.32323 0.32682 0.32909 0.33031 0.33152 0.33264 0.33441 0.33670 0.33713 0.33742 0.33790 0.33924 0.34044 0.34220 0.34348 0.34516 0.34852 0.34958 0.34977 0.35019 0.35122 0.35926 0.38576 0.38739 0.39522 0.40478 0.40575 0.43458 0.44303 0.46330 0.48715 0.49236 0.50020 0.60281 0.75360 RFO step: Lambda=-7.43209593D-08. 1 2 3 0.00101977 0.00000112 0.00000000 0.00000109 0.00000020 0.00000020 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.47760 2.78488 2.74531 2.73472 2.71602 2.72937 2.71412 2.66416 2.87267 2.64550 2.84299 2.70305 2.87648 2.06964 2.63867 2.06791 2.63825 2.06746 2.90292 2.07888 2.09227 2.09156 2.09133 2.08404 2.09036 2.69858 2.07064 2.07051 2.09165 2.09132 2.07867 2.09031 2.09807 2.09290 2.11609 2.10626 2.06406 2.11265 2.07356 2.07034 2.13816 2.08082 2.08580 2.11647 2.07177 2.15706 2.05392 2.08313 2.13655 2.06345 2.14914 2.05406 2.07995 2.12313 2.08115 2.07881 2.12083 2.07927 2.08260 2.03704 2.18177 2.05999 1.95165 1.94527 1.94487 1.87488 1.87603 1.86692 1.95518 1.93100 1.95183 1.87634 1.86996 1.87562 2.09369 2.09768 2.09169 2.09316 2.09736 2.09260 1.95787 1.91550 1.94406 1.86778 1.89257 1.88299 1.88774 2.03701 1.89163 1.89174 1.85842 1.88960 3.06777 0.02911 2.21422 0.07688 -2.06076 0.02327 -3.06869 -3.14052 0.05071 0.02467 -3.13127 -3.09411 0.03314 -0.02505 3.13094 3.09426 -0.03293 -0.05697 3.05220 3.03296 -0.14105 -0.04084 3.06746 -3.13087 -0.02256 -0.03808 3.11499 3.11811 -0.01200 3.12129 -1.06299 1.02119 -0.03495 2.06396 -2.13505 0.04518 -3.10496 -3.06592 0.06713 2.37755 -0.85953 -0.79615 2.24995 0.00324 -3.12969 3.13383 0.00090 1.07529 -3.11455 -1.02434 -2.05495 0.03840 2.12861 -0.01251 -3.13671 3.11471 -0.00950 0.00337 3.13336 -3.10488 0.02512 -1.09032 0.98356 3.06769 2.15544 -2.05386 0.03027 0.02385 -3.10617 -3.13507 0.01809 -0.00007 -0.00001 0.00002 0.00006 -0.00001 0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00008 -0.00005 0.00001 -0.00007 -0.00010 0.00003 -0.00001 0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00001 -0.00006 0.00008 -0.00006 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00006 0.00000 0.00008 -0.00009 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00014 0.00006 0.00015 -0.00002 -0.00007 -0.00002 0.00003 0.00003 0.00007 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00006 -0.00005 -0.00003 0.00007 -0.00013 0.00014 0.00001 -0.00007 -0.00012 0.00004 -0.00045 -0.00067 -0.00052 -0.00009 -0.00018 0.00003 -0.00007 -0.00008 0.00025 -0.00020 0.00014 0.00006 0.00001 0.00018 0.00012 0.00017 0.00015 0.00028 0.00025 0.00001 0.00005 -0.00009 -0.00005 0.00016 0.00022 -0.00018 -0.00012 0.00051 0.00057 0.00042 0.00085 0.00091 0.00076 -0.00010 -0.00005 -0.00008 -0.00003 0.00036 0.00021 0.00034 0.00019 -0.00007 -0.00012 -0.00013 -0.00018 0.00015 0.00014 0.00010 0.00021 0.00020 0.00016 0.00001 0.00006 0.00006 0.00011 0.00007 0.00016 0.00002 0.00012 -0.00152 -0.00154 -0.00157 -0.00136 -0.00138 -0.00140 -0.00008 -0.00017 -0.00013 -0.00022 -0.00009 -0.00008 -0.00002 0.00007 -0.00004 0.00004 0.00000 -0.00009 0.00004 -0.00005 0.00003 0.00006 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00003 -0.00010 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00006 -0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00007 0.00008 -0.00004 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00007 -0.00007 -0.00001 -0.00004 -0.00002 -0.00006 0.00001 0.00011 0.00063 0.00030 -0.00262 -0.00251 -0.00262 0.00012 0.00010 -0.00003 -0.00004 -0.00020 -0.00028 -0.00005 -0.00013 0.00005 -0.00004 -0.00010 -0.00019 0.00003 -0.00007 0.00005 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00013 0.00012 0.00021 0.00020 0.00135 0.00130 0.00130 0.00127 0.00122 0.00121 -0.00011 -0.00009 -0.00001 0.00000 -0.00033 -0.00002 -0.00043 -0.00012 0.00002 0.00001 0.00003 0.00002 -0.00106 -0.00100 -0.00105 -0.00107 -0.00101 -0.00106 -0.00005 -0.00006 0.00004 0.00003 -0.00004 -0.00005 -0.00001 -0.00002 0.00035 0.00032 0.00025 0.00001 -0.00002 -0.00009 0.00004 0.00006 0.00006 0.00007 -0.00012 -0.00005 -0.00003 0.00016 -0.00009 0.00005 -0.00007 -0.00019 0.00007 -0.00006 0.00009 0.00012 0.00001 -0.00001 0.00007 -0.00002 0.00008 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00000 0.00000 -0.00004 0.00007 -0.00001 0.00001 0.00003 -0.00002 -0.00007 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00009 0.00004 0.00003 0.00014 -0.00018 -0.00001 0.00004 -0.00003 -0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00009 0.00011 -0.00004 -0.00004 -0.00012 0.00005 0.00020 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00006 -0.00008 -0.00002 -0.00002 0.00004 0.00001 -0.00008 0.00007 -0.00005 0.00005 0.00001 -0.00004 0.00014 -0.00011 -0.00004 0.00003 -0.00014 0.00008 0.00002 0.00005 0.00051 0.00033 -0.00307 -0.00318 -0.00314 0.00003 -0.00008 0.00000 -0.00012 -0.00028 -0.00003 -0.00025 0.00000 0.00011 -0.00003 0.00008 -0.00006 0.00021 0.00008 0.00032 0.00020 0.00005 0.00006 -0.00007 -0.00006 0.00029 0.00034 0.00003 0.00008 0.00186 0.00187 0.00172 0.00212 0.00213 0.00197 -0.00020 -0.00014 -0.00009 -0.00002 0.00004 0.00019 -0.00009 0.00006 -0.00005 -0.00012 -0.00010 -0.00016 -0.00091 -0.00087 -0.00096 -0.00086 -0.00082 -0.00091 -0.00004 0.00000 0.00010 0.00014 0.00003 0.00011 0.00001 0.00010 -0.00117 -0.00122 -0.00132 -0.00134 -0.00139 -0.00149 -0.00003 -0.00012 -0.00007 -0.00016 2.47748 2.78482 2.74528 2.73488 2.71593 2.72942 2.71405 2.66397 2.87274 2.64544 2.84308 2.70317 2.87649 2.06963 2.63874 2.06789 2.63833 2.06744 2.90290 2.07884 2.09225 2.09158 2.09131 2.08405 2.09037 2.69848 2.07064 2.07051 2.09161 2.09138 2.07866 2.09031 2.09810 2.09287 2.11602 2.10621 2.06412 2.11263 2.07355 2.07031 2.13820 2.08087 2.08571 2.11651 2.07180 2.15721 2.05374 2.08312 2.13658 2.06343 2.14913 2.05413 2.07990 2.12312 2.08118 2.07880 2.12083 2.07934 2.08254 2.03704 2.18167 2.06010 1.95161 1.94523 1.94475 1.87492 1.87623 1.86689 1.95514 1.93101 1.95183 1.87638 1.87001 1.87554 2.09366 2.09767 2.09172 2.09318 2.09728 2.09267 1.95782 1.91555 1.94408 1.86774 1.89270 1.88287 1.88770 2.03704 1.89149 1.89183 1.85844 1.88964 3.06828 0.02945 2.21114 0.07370 -2.06390 0.02330 -3.06877 -3.14052 0.05059 0.02438 -3.13129 -3.09436 0.03315 -0.02494 3.13091 3.09434 -0.03299 -0.05676 3.05228 3.03329 -0.14085 -0.04079 3.06752 -3.13093 -0.02262 -0.03779 3.11533 3.11815 -0.01191 3.12315 -1.06112 1.02290 -0.03282 2.06609 -2.13307 0.04498 -3.10510 -3.06601 0.06710 2.37759 -0.85935 -0.79624 2.25001 0.00319 -3.12980 3.13373 0.00074 1.07438 -3.11542 -1.02530 -2.05581 0.03758 2.12770 -0.01254 -3.13671 3.11481 -0.00936 0.00339 3.13347 -3.10486 0.02522 -1.09149 0.98234 3.06637 2.15410 -2.05525 0.02878 0.02382 -3.10629 -3.13514 0.01793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.005565 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 10 16 3 4 8 5 9 6 11 7 10 7 12 17 13 18 14 19 15 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.3111 1.4737 1.4528 1.4472 1.4373 1.4443 1.4363 1.4098 1.5202 1.3999 1.5044 1.4304 1.5222 1.0952 1.3963 1.0943 1.3961 1.0941 1.5362 1.1001 1.1072 1.1068 1.1067 1.1028 1.1062 1.428 1.0957 1.0957 1.1069 1.1067 1.1 1.1061 1.1102 1.1075 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 13 3 3 14 1 1 5 4 4 4 20 20 21 6 6 6 23 23 24 8 8 14 9 9 13 10 10 10 28 28 29 1 1 1 31 31 32 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 8 8 5 9 9 6 11 11 7 10 10 7 12 12 6 17 17 13 18 18 14 19 19 5 15 15 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 121.243 120.6796 118.2622 121.0458 118.8065 118.6217 122.5075 119.222 119.5078 121.2649 118.7035 123.5907 117.681 119.3545 122.4151 118.2272 123.1368 117.6889 119.1725 121.6465 119.2412 119.1073 121.5149 119.1336 119.3244 116.7136 125.006 118.0287 111.821 111.4559 111.4328 107.4225 107.4883 106.9667 112.0234 110.638 111.8317 107.5064 107.1406 107.4653 119.9593 120.1883 119.8449 119.9294 120.17 119.8973 112.178 109.7503 111.3867 107.0159 108.4361 107.8872 108.1596 116.7119 108.3824 108.3889 106.4797 108.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 10 10 10 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 2 2 2 6 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 4 7 7 7 2 2 18 18 3 3 19 19 1 1 1 5 5 5 8 8 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 10 10 16 16 16 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 11 11 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 5 15 31 32 33 5 9 5 9 6 11 6 11 13 18 13 18 7 10 7 10 14 19 14 19 7 12 7 12 20 21 22 20 21 22 6 17 6 17 1 15 1 15 5 17 5 17 23 24 25 23 24 25 14 26 14 26 13 27 13 27 28 29 30 28 29 30 9 27 9 175.7703 1.6681 126.8654 4.4047 -118.0726 1.3334 -175.823 -179.9383 2.9053 1.4132 -179.4084 -177.2794 1.899 -1.4353 179.3897 177.2881 -1.8868 -3.2641 174.8784 173.776 -8.0815 -2.3402 175.7526 -179.3855 -1.2926 -2.1817 178.476 178.6548 -0.6874 178.8366 -60.9046 58.5098 -2.0023 118.2564 -122.3291 2.5886 -177.9011 -175.6641 3.8462 136.2238 -49.2476 -45.616 128.9126 0.1855 -179.3179 179.5552 0.0518 61.6093 -178.4508 -58.6905 -117.74 2.1999 121.9601 -0.7165 -179.7202 178.4595 -0.5442 0.1929 179.5283 -177.8964 1.439 -62.4707 56.3539 175.7658 123.4979 -117.6775 1.7344 1.3666 -177.9706 -179.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602424 0.000000 3.336116 1.420476 0.000000 5.073179 1.439549 2.475065 0.000000 2.383997 2.458143 1.434544 2.829484 0.000000 4.495855 2.444169 2.834420 1.386360 2.436888 0.000000 3.176838 2.817079 2.437668 2.438279 1.373632 1.426936 0.000000 5.712718 1.433508 2.449166 2.511916 3.759723 3.766046 4.250085 0.000000 3.571196 2.462818 1.432257 3.781050 2.504469 4.266309 3.753507 2.801159 0.000000 1.288268 3.832055 2.540320 4.325298 1.496633 3.803173 2.479015 4.988829 2.941565 0.000000 6.544398 2.547157 3.846236 1.496692 4.326104 2.496669 3.811537 2.954209 5.009762 5.821644 0.000000 5.570794 3.833498 4.329610 2.517704 3.781384 1.496171 2.508184 5.029392 5.761543 4.983313 2.919109 0.000000 5.833784 2.444919 2.818891 3.765548 4.253271 4.889023 5.077782 1.371064 2.422320 5.181203 4.325120 6.253947 0.000000 4.890952 2.832579 2.438279 4.271965 3.755059 5.094806 4.875838 2.423628 1.371477 4.312529 5.200051 6.568341 1.424569 0.000000 2.519916 4.558674 3.315978 5.091994 2.511941 4.610120 3.367368 5.603488 3.487932 1.504307 6.539180 5.726548 5.684781 4.749581 0.000000 1.465201 6.005750 4.675653 6.524187 3.773254 5.902472 4.532957 7.047015 4.645566 2.417796 8.002034 6.895121 7.012104 5.906663 3.022489 0.000000 3.186681 3.906929 3.430585 3.413279 2.141723 2.172555 1.090044 5.340038 4.642308 2.683995 4.668155 2.682229 6.144466 5.850239 3.479378 4.352581 0.000000 6.678214 2.174040 3.431291 2.722529 4.628190 4.100724 4.879934 1.092550 3.893689 5.953033 2.561159 5.137507 2.143753 3.420899 6.567264 8.051081 5.951390 0.000000 3.028638 3.441629 2.176155 4.647649 2.722630 4.893000 4.089104 3.890930 1.089938 2.557121 5.971807 6.357828 3.417513 2.141920 2.991011 3.848164 4.796142 4.983419 0.000000 7.120810 3.288529 4.498987 2.153511 4.827208 2.808290 4.158595 3.729297 5.701830 6.285672 1.099158 2.864642 5.074708 5.935615 6.821764 8.550409 4.893999 3.296394 6.631049 0.000000 6.857654 3.264822 4.479542 2.151162 4.829685 2.825144 4.172513 3.688501 5.664963 6.304437 1.099706 2.897683 5.025716 5.887288 7.189904 8.317787 4.912026 3.255626 6.590420 1.773349 0.000000 7.080819 2.664086 4.080348 2.176779 4.869349 3.429095 4.614261 2.488993 5.005546 6.345191 1.099976 4.012336 3.795039 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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 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 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 1.15978 0.83031 0.88716 0.73234 0.95185 0.83388 1.12686 -0.04025 0.26678 0.26032 1.17431 0.81371 0.75156 0.45833 0.92250 0.92386 0.77739 -0.20749 -0.05200 0.22008 1.17430 0.81371 0.75170 0.46989 0.92061 0.92161 0.78528 -0.21210 -0.03612 0.22036 1.17432 0.81377 0.75106 0.41198 0.90485 0.92034 0.78218 -0.07038 -0.01224 0.21184 1.17430 0.81370 0.75741 0.37909 0.90678 0.93462 0.78278 -0.21116 -0.10761 0.18663 1.17434 0.81385 0.75363 0.38592 0.92361 0.90972 0.77222 -0.18686 -0.15932 0.20331 1.17434 0.81388 0.75028 0.56284 0.92249 0.94082 0.77321 0.27518 0.24376 0.25581 1.17434 0.81394 0.75141 0.53308 0.93922 0.92825 0.76423 0.17342 0.08460 0.24751 1.17434 0.81393 0.75277 0.54085 0.94999 0.92172 0.76105 0.18712 0.03059 0.24276 1.17444 0.81381 0.76820 0.43014 0.91226 0.74842 0.89123 0.01495 0.24064 0.10781 1.17414 0.81426 0.72117 0.72324 0.88966 0.93865 0.92426 0.16555 0.22704 0.22777 1.17415 0.81426 0.72310 0.73049 0.93794 0.88922 0.92418 0.25286 0.17205 0.22704 1.17437 0.81408 0.75283 0.52942 0.92216 0.94321 0.76026 0.04630 0.09229 0.24551 1.17437 0.81409 0.75272 0.52760 0.91856 0.94712 0.76154 -0.01299 0.13687 0.24942 1.17416 0.81424 0.72562 0.69442 0.93501 0.92879 0.88500 0.22301 0.23519 0.16720 1.17425 0.81435 0.73616 0.70341 0.80929 0.94284 0.94795 0.11020 0.23100 0.20688 0.51974 0.22592 0.52050 0.26505 0.51935 0.23223 0.51124 0.26007 0.51064 0.25731 0.51658 0.25795 0.51139 0.26360 0.51521 0.24590 0.51086 0.26133 0.51997 0.25057 0.52000 0.25045 0.51323 0.26240 0.50715 0.24448 0.50867 0.22819 0.50964 0.25147 0.51741 0.29389 0.50888 0.25417 0.1974 0.5562 1.7111 1.8100 -80.0702 -86.3497 -100.9597 -1.9213 4.1535 0.0682 9.0564 2.7768 -11.8332 -1.9213 4.1535 0.0682 11.5356 -22.3537 -4.9465 -9.6901 -6.9301 -1.4544 -2.6201 0.6660 -2.4321 2.6827 -2818.4770 -1768.0783 -340.6264 57.1662 -18.5834 67.9329 43.2731 17.0512 57.6811 -789.6640 -570.9773 -391.9826 19.6672 -1.2085 -2.0244 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:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835707 0.000000 3.636317 1.452754 0.000000 5.106376 1.447154 2.519950 0.000000 2.399097 2.493723 1.444323 2.887319 0.000000 4.303412 2.464524 2.876891 1.409814 2.488997 0.000000 2.899620 2.817955 2.447059 2.451675 1.399938 1.430394 0.000000 6.074401 1.437257 2.480635 2.511035 3.796478 3.785761 4.254614 0.000000 4.129630 2.484411 1.436251 3.815480 2.525569 4.309656 3.778288 2.822036 0.000000 1.311087 3.902507 2.598801 4.386716 1.504445 3.832822 2.485956 5.077622 3.053751 0.000000 6.599178 2.563631 3.904334 1.520154 4.407202 2.554017 3.858972 2.938852 5.046502 5.905786 0.000000 5.225798 3.884483 4.397056 2.570072 3.849396 1.522169 2.534289 5.079852 5.829700 5.008483 3.014801 0.000000 6.359299 2.474138 2.859378 3.794578 4.303417 4.937308 5.109248 1.396325 2.444945 5.302047 4.334042 6.331482 0.000000 5.512014 2.863629 2.471472 4.309755 3.802094 5.149832 4.916048 2.445509 1.396099 4.448692 5.224830 6.649953 1.428025 0.000000 2.527745 4.565640 3.210801 5.282124 2.606751 4.936367 3.709787 5.513258 3.176819 1.536161 6.753596 6.164591 5.470208 4.437249 0.000000 1.473693 6.234899 4.951009 6.559429 3.787192 5.724751 4.304951 7.419313 5.201173 2.427962 8.056576 6.547579 7.565006 6.561304 2.956909 0.000000 2.617304 3.913140 3.431322 3.438793 2.141070 2.184656 1.095205 5.349669 4.657852 2.633910 4.735466 2.711632 6.176426 5.885854 3.910876 3.858154 0.000000 6.998050 2.190831 3.473680 2.733270 4.679355 4.134076 4.897836 1.094290 3.916171 6.044732 2.544672 5.203584 2.152617 3.433467 6.530859 8.384045 5.978010 0.000000 3.696744 3.474363 2.188553 4.699314 2.757700 4.956386 4.140977 3.915341 1.094051 2.702936 6.026004 6.443861 3.434197 2.154564 2.583136 4.530392 4.835844 5.009231 0.000000 6.944158 3.490059 4.701078 2.182729 4.930935 2.667380 4.092358 4.027989 5.955210 6.387103 1.100095 2.518960 5.423972 6.257227 7.329234 8.382765 4.777762 3.627850 6.874772 0.000000 7.064451 2.888695 4.264506 2.183580 4.927406 3.278501 4.503524 2.917182 5.244676 6.424330 1.107183 3.751151 4.228307 5.240594 7.329590 8.536704 5.404463 2.337820 6.252806 1.779169 0.000000 7.215939 2.871902 4.247301 2.183002 4.906564 3.301120 4.507646 2.909701 5.252972 6.372935 1.106804 3.801026 4.236211 5.258214 7.005351 8.641258 5.415071 2.328842 6.277022 1.779613 1.779346 0.000000 6.023724 4.287354 4.944187 2.925662 4.508511 2.192057 3.267398 5.358742 6.367122 5.676034 3.021004 1.106684 6.661647 7.097960 6.656607 7.307461 3.463538 5.348610 7.040947 2.339636 3.921764 3.548867 0.000000 4.869729 4.635439 4.857442 3.471032 3.997723 2.171769 2.597823 5.939506 6.267988 4.884162 4.101232 1.102828 7.106725 7.247601 6.095030 6.059219 2.305928 6.179957 6.724741 3.612335 4.811671 4.870253 1.781923 0.000000 5.863336 4.258178 4.929452 2.903936 4.529245 2.189281 3.290167 5.304694 6.319810 5.739139 2.989213 1.106172 6.593922 7.029890 6.992083 7.208792 3.503507 5.290096 6.985553 2.337355 3.450649 3.930297 1.780433 1.781041 0.000000 7.429474 3.465452 3.955079 4.674638 5.399146 5.909053 6.177828 2.165425 3.434422 6.372710 4.952526 7.240830 1.095736 2.190272 6.459395 8.606750 7.253143 2.479654 4.333911 6.051751 4.707661 4.720591 7.510018 8.074955 7.432404 0.000000 6.117501 3.959027 3.463022 5.404671 4.688054 6.219908 5.893956 3.434988 2.164968 5.092398 6.288179 7.726944 2.190780 1.095665 4.869338 7.002687 6.812642 4.332415 2.482684 7.333776 6.247763 6.278997 8.185591 8.291649 8.103738 2.519512 0.000000 2.917070 5.208233 3.781964 6.082413 3.375969 5.826186 4.591161 6.003750 3.355528 2.206489 7.554334 7.102627 5.729101 4.506686 1.106854 3.003842 4.796073 7.071490 2.460863 8.198194 8.025224 7.819149 7.661004 7.034661 7.860424 6.647961 4.706513 0.000000 2.843630 5.380705 4.120680 5.917149 3.313998 5.397549 4.136967 6.400752 4.237390 2.175655 7.365393 6.453175 6.446548 5.474747 1.106677 2.916082 4.099852 7.370195 3.683170 7.832598 8.045869 7.589020 6.860823 6.244538 7.368753 7.433004 5.905516 1.779544 0.000000 3.410144 4.068751 2.843982 4.907858 2.661865 4.805490 3.805671 4.859450 2.722489 2.191376 6.291167 6.117576 4.766610 3.818213 1.099986 4.033313 4.239449 5.854702 2.371014 6.949465 6.892509 6.388919 6.482361 6.219456 6.963671 5.710325 4.278579 1.790299 1.783954 0.000000 2.100340 6.750721 5.471294 7.118312 4.417711 6.326680 4.955966 7.872917 5.602215 3.164993 8.596939 7.140849 7.946621 6.900981 3.778051 1.106143 4.542826 8.843342 4.873711 8.940231 8.961131 9.255460 7.994926 6.654975 7.675579 8.955153 7.262693 3.589414 3.897636 4.840190 0.000000 2.208020 6.536882 5.165717 7.021098 4.153120 6.308035 4.883214 7.625575 5.194662 2.657154 8.537114 7.241821 7.621807 6.506198 2.552863 1.110249 4.557453 8.638670 4.391463 8.943256 9.052333 9.008702 7.913904 6.821146 7.979967 8.626401 6.827208 2.373229 2.359086 3.645261 1.797512 0.000000 2.104225 6.838327 5.656617 6.962396 4.350700 5.954001 4.565113 8.113554 6.088467 3.120068 8.416543 6.549449 8.391378 7.473690 3.670682 1.107512 3.876886 9.023014 5.503675 8.611452 8.972669 9.020277 7.262453 5.900640 7.243201 9.457736 7.984071 3.895185 3.350946 4.709822 1.773466 1.797229 0.000000 0.6921568 0.4333503 0.2787464 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= 190 190 190 190 190 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 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= 7871 LenP2D= 26169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.12D-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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.363518651545 -635.472966949945 -0.109448298400 -635.629002751282 -0.156035801337 -635.395413466578 0.233589284704 -635.626168530872 -0.230755064294 -635.656022290952 -0.029853760080 -635.656072933527 -0.000050642574 -635.656084982174 -0.000012048648 -635.656086451556 -0.000001469381 -635.656209368278 -0.000122916722 -635.656209552508 -0.000000184230 -635.656209495216 0.000000057293 -635.656209675728 -0.000000180512 -635.656209684154 -0.000000008427 -635.656209684722 -0.000000000567 -635.656209684769 -0.000000000047 -635.656209684791 -0.000000000022 -635.656209684789 0.000000000002 -635.656209685 18 6.329935191621e+02 -3.552104125479e+03 1.245393832495e+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= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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. 7.76530323e-02 2.18835751e-01 6.73206128e-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 0.009129325 0.000716199 -0.017194952 -0.013388142 0.002224816 -0.000437090 0.013668936 -0.000790721 0.001523723 -0.005165125 -0.013176467 0.001171465 0.007908009 -0.012361227 -0.001206506 0.013646809 0.008321369 -0.000160044 -0.008452066 0.007898602 -0.000822651 -0.008679686 0.016141749 -0.001298940 0.011374942 0.012466710 0.000504610 -0.010623727 -0.000682646 0.007174190 -0.010156696 -0.000109379 -0.000414172 -0.003637512 0.007917770 -0.001377227 0.003492576 -0.016193675 0.000993055 -0.007941240 -0.013998443 0.000478994 0.008628141 -0.004142584 0.009069348 0.001143701 -0.000328964 -0.005182115 0.002941459 0.002391498 0.000014948 -0.000105226 -0.004773019 0.000117230 0.003644981 -0.000965556 -0.000318419 -0.002256761 0.004200746 0.002552847 -0.002253238 0.003565419 -0.003324256 -0.000531479 0.002839523 -0.000137211 -0.004571330 0.002331536 0.002908785 0.004011104 0.000664777 0.000240787 -0.004233151 0.001754504 -0.003065269 -0.004062012 -0.003264028 0.000040098 0.002638243 -0.004560604 0.000196367 0.004093816 -0.000912691 0.001475198 -0.001441918 0.004529614 0.001955816 -0.003686997 -0.001542291 0.000671826 0.000650514 0.000600713 -0.000312363 0.003675449 -0.000781000 0.004714827 0.000538301 0.000017752 -0.000552899 0.017194952 0.006049204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.666337772830 -635.666347298713 -0.000009525884 -635.666347241327 0.000000057387 -635.666347349447 -0.000000108121 -635.666347361579 -0.000000012132 -635.666347363487 -0.000000001908 -635.666347363577 -0.000000000090 -635.666347363583 -0.000000000006 -635.666347363583 0.000000000000 -635.666347364 9 6.322865732779e+02 -3.527650671615e+03 1.233607467187e+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= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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. (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 -13.982198 -9.943597 -9.912061 -9.910047 -9.909758 -9.908934 -9.908781 -9.905881 -9.902364 -9.902039 -9.900689 -9.899999 -9.894933 -9.894063 -9.889885 -9.888564 -0.834098 -0.789878 -0.746844 -0.717005 -0.683334 -0.666088 -0.660843 -0.635542 -0.617521 -0.599993 -0.554591 -0.535872 -0.525198 -0.475261 -0.449139 -0.446377 -0.425897 -0.404238 -0.400709 -0.395598 -0.386853 -0.381354 -0.375359 -0.366937 -0.359553 -0.356794 -0.349644 -0.344424 -0.337171 -0.333448 -0.330356 -0.326995 -0.313819 -0.288079 -0.280385 -0.278544 -0.250423 -0.232269 -0.212429 -0.186849 -0.180539 -0.071901 -0.037093 -0.031639 0.011237 0.053481 0.084365 0.088595 0.104126 0.105049 0.115276 0.117393 0.122906 0.133544 0.135848 0.139611 0.141323 0.150331 0.153197 0.161865 0.164269 0.166417 0.168934 0.177408 0.179059 0.195302 0.197825 0.205431 0.217071 0.227877 0.230261 0.241163 0.243684 0.254399 0.262834 0.267441 0.267738 0.274812 0.280164 0.289361 0.298224 0.305997 0.306448 0.318745 0.330466 0.333703 0.337324 0.343543 0.352604 0.358856 0.368004 0.374702 0.378020 0.387069 0.391233 0.396184 0.398570 0.416046 0.421288 0.423273 0.438261 0.443655 0.453125 0.456000 0.471236 0.487199 0.495359 0.506740 0.517090 0.525652 0.533210 0.542062 0.554851 0.583596 0.591437 0.604661 0.614063 0.632323 0.637339 0.652632 0.661386 0.680773 0.688903 0.703971 0.768688 0.801232 0.838503 0.851895 0.874726 0.890687 0.907832 0.923206 0.929635 0.954254 0.971518 0.983169 1.006745 1.016547 1.035868 1.038855 1.045297 1.056797 1.077094 1.113788 1.121777 1.129477 1.133188 1.135749 1.146384 1.165300 1.191559 1.220390 1.231533 1.249054 1.253868 1.284913 1.322994 1.363833 1.401516 1.406983 1.417395 1.489242 22.300346 22.488811 22.564646 22.571503 22.589774 22.616005 22.628117 22.634426 22.649243 22.668597 22.690049 22.729823 22.762793 22.782954 22.837544 31.537534 22.047063 15.955791 15.953304 15.954644 15.953307 15.957050 15.955191 15.952825 15.955221 15.955397 15.953957 15.954117 15.955468 15.953044 15.955447 15.955697 1.859856 1.490997 1.496506 1.537392 1.532885 1.517021 1.541804 1.468051 1.500638 1.513590 1.483458 1.535966 1.445961 1.279543 1.266418 1.433161 1.287734 1.272156 1.189005 1.050364 1.181339 0.906597 1.198474 1.311177 1.058210 0.963382 1.315170 1.054208 1.304077 1.285593 1.189388 1.042871 1.340573 1.474812 1.379678 1.246440 1.249405 1.291322 1.190696 1.612592 1.477257 1.441730 1.528890 1.514797 1.567424 1.583117 1.093154 1.157040 1.253083 1.121038 1.097983 1.133851 1.159478 1.075952 1.138386 1.265097 1.101372 0.989982 1.122227 1.054390 1.058902 1.128751 1.189614 1.262210 1.331633 1.194900 1.230003 1.344715 1.115566 1.249687 1.123076 1.302349 1.216812 1.545733 1.444066 1.055914 1.562909 1.662318 1.577410 1.403715 1.420763 1.610030 1.835897 1.355295 1.700005 1.466253 1.649143 1.590731 1.795718 1.937332 1.544772 1.863045 2.094153 1.479302 1.811009 1.869191 2.280930 1.953929 1.645957 1.891082 2.125706 1.821694 2.214748 2.333955 1.932044 2.231346 1.737258 2.009689 2.087633 2.403773 2.031978 1.720860 1.848081 2.886165 2.284372 1.949564 1.960044 2.478105 2.217118 2.861274 2.325247 2.578821 2.332843 3.035653 2.302999 2.324123 2.263210 2.675931 2.500753 3.079294 2.673786 2.842292 2.983600 2.781669 2.940982 2.901264 2.924037 2.815723 2.733798 2.639005 2.560199 2.761390 2.625525 2.587615 2.685955 2.607991 2.643673 2.762621 2.615877 2.694446 2.939202 2.789010 3.069587 2.993096 2.942199 2.713736 2.733599 2.756136 2.813544 3.489069 3.384324 2.892528 57.412554 57.408644 57.394728 57.407127 57.412851 57.404750 57.406213 57.385872 57.396602 57.396745 57.402202 57.403134 57.397839 57.386946 57.385124 80.068088 6.322865732779D+02 PT6226.100S 2018-03-15T10:35:22.000+01:00 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 -0.009032 0.217755 0.190775 0.112281 0.383449 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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 1.15981 0.83032 0.88537 0.75871 0.93670 0.92580 1.03440 -0.03427 0.27561 0.27688 1.17434 0.81375 0.74954 0.48374 0.91104 0.91649 0.77898 -0.18962 -0.07056 0.21047 1.17434 0.81374 0.74900 0.49441 0.91098 0.91714 0.77812 -0.19570 -0.06169 0.22358 1.17438 0.81381 0.74968 0.45259 0.89583 0.90984 0.77119 -0.05755 -0.05821 0.21064 1.17434 0.81376 0.75353 0.43934 0.89560 0.92213 0.78476 -0.19063 -0.10419 0.20789 1.17440 0.81390 0.75256 0.41964 0.91661 0.89487 0.76614 -0.17810 -0.12241 0.21607 1.17440 0.81385 0.75319 0.57788 0.92555 0.93261 0.75106 0.24337 0.25050 0.23866 1.17437 0.81397 0.75014 0.57037 0.93739 0.91972 0.75956 0.17878 0.03731 0.26054 1.17436 0.81395 0.75180 0.55590 0.94407 0.91356 0.76036 0.17119 0.03585 0.25046 1.17450 0.81387 0.76821 0.43238 0.90279 0.78857 0.83099 -0.01005 0.21053 0.10890 1.17417 0.81427 0.71934 0.74541 0.87906 0.93689 0.92075 0.16826 0.27622 0.22686 1.17419 0.81428 0.72203 0.73584 0.93552 0.87611 0.91982 0.28415 0.17437 0.21845 1.17440 0.81411 0.75259 0.54081 0.91926 0.93198 0.75644 0.04651 0.08304 0.24678 1.17440 0.81412 0.75256 0.53852 0.91366 0.93847 0.75725 -0.01622 0.14535 0.25288 1.17420 0.81427 0.72369 0.71946 0.93269 0.90884 0.88629 0.25250 0.21108 0.19742 1.17426 0.81435 0.73477 0.71609 0.80567 0.94155 0.94562 0.10524 0.22628 0.22663 0.51409 0.22477 0.51899 0.23494 0.51891 0.23295 0.51442 0.23017 0.50785 0.25526 0.50825 0.25681 0.50857 0.26167 0.51288 0.24736 0.50859 0.25923 0.51654 0.25813 0.51654 0.25759 0.50649 0.26118 0.50613 0.25220 0.51042 0.22197 0.50941 0.24936 0.51379 0.27678 0.50842 0.25631 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 -0.049330 0.221833 0.196080 0.137794 0.303473 0.346326 -0.661068 -0.402156 -0.371504 -0.020688 -0.861219 -0.854755 -0.265909 -0.270988 -0.820448 -0.690463 0.261144 0.246070 0.248143 0.255403 0.236890 0.234937 0.229761 0.239759 0.232181 0.225322 0.225877 0.232328 0.241668 0.267610 0.241227 0.209430 0.235272 0.00000 4.80720364e-03 -4.79026929e-02 5.52260846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0122 -0.1218 1.4037 1.4090 -79.2096 -87.2082 -101.1535 -3.0909 3.8768 -0.2678 9.9809 1.9822 -11.9631 -3.0909 3.8768 -0.2678 14.4042 -26.1179 -12.2579 -10.5989 -6.9334 0.9726 -1.1270 -2.6800 -2.6013 4.7885 -2921.5691 -1840.5223 -294.8861 1.4841 -8.1879 -22.1112 130.3072 12.5728 164.2652 -820.3946 -588.3459 -408.6200 50.5872 1.6498 -27.8131 0 -635.6663474 5.801E-9 2.4E-5 7.4205182,1.4737338,-8.894252,-2.2979932,2.8823066,-0.1991047 C01 [X(C15H17N1)] 0.0048072 -0.0479027 0.5522608 @ -0.000033266 0.000022595 0.000069012 -0.000024644 -0.000060216 0.000014735 0.000003298 -0.000018643 -0.000003073 0.000051546 0.000052226 -0.000027067 -0.000042669 -0.000000091 -0.000018563 -0.000067883 -0.000025091 0.000011024 0.000064400 -0.000023818 0.000009917 0.000012848 0.000048429 -0.000010258 0.000017112 0.000045379 -0.000001680 0.000062659 0.000017595 -0.000054183 -0.000027885 0.000034501 0.000029918 0.000003359 0.000002061 0.000021107 0.000040125 -0.000036652 0.000004297 -0.000065350 -0.000018242 -0.000001296 0.000000782 -0.000027572 -0.000013629 0.000008208 -0.000022786 -0.000006112 -0.000006727 0.000000991 -0.000000977 0.000007913 -0.000015842 0.000005169 -0.000012575 -0.000009092 -0.000003558 0.000010867 0.000008342 -0.000015063 0.000003564 0.000007561 0.000007807 0.000007812 0.000008520 -0.000015418 -0.000000486 -0.000006297 -0.000001602 0.000000972 0.000001215 -0.000000339 0.000004177 0.000003461 -0.000004908 -0.000008276 0.000007617 -0.000002776 0.000005060 0.000005148 -0.000000613 -0.000003663 0.000010224 -0.000002016 0.000004235 0.000002058 0.000008229 0.000002148 0.000007991 0.000006961 -0.000004072 -0.000012779 -0.000001591 -0.000002247 -0.000000954 0.000008485 -0.000011341 -0.000007838 -0.000011938 194.16719999999992 AuxInfo=1/0/N:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271835 EM64L-G09RevD.01 15-Mar-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:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20572.inp" -scrdir="/scratch/" chk=000271835-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 000271835 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| 0.000173 0.000058 0.070467 0.012315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.201264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.0903100455 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:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835706 0.000000 3.636316 1.452754 0.000000 5.106375 1.447154 2.519951 0.000000 2.399097 2.493723 1.444323 2.887319 0.000000 4.303412 2.464524 2.876892 1.409814 2.488997 0.000000 2.899620 2.817955 2.447060 2.451675 1.399938 1.430393 0.000000 6.074400 1.437257 2.480635 2.511036 3.796478 3.785761 4.254614 0.000000 4.129630 2.484410 1.436250 3.815479 2.525570 4.309657 3.778288 2.822035 0.000000 1.311086 3.902507 2.598802 4.386716 1.504445 3.832822 2.485957 5.077622 3.053751 0.000000 6.599177 2.563632 3.904334 1.520154 4.407202 2.554017 3.858971 2.938853 5.046502 5.905787 0.000000 5.225798 3.884483 4.397056 2.570072 3.849396 1.522169 2.534288 5.079852 5.829700 5.008483 3.014800 0.000000 6.359298 2.474137 2.859378 3.794578 4.303417 4.937309 5.109248 1.396324 2.444945 5.302047 4.334042 6.331482 0.000000 5.512013 2.863629 2.471471 4.309755 3.802094 5.149832 4.916048 2.445508 1.396099 4.448692 5.224830 6.649953 1.428025 0.000000 2.527744 4.565639 3.210801 5.282124 2.606751 4.936367 3.709787 5.513258 3.176819 1.536160 6.753596 6.164591 5.470208 4.437249 0.000000 1.473694 6.234899 4.951009 6.559429 3.787193 5.724751 4.304952 7.419313 5.201173 2.427962 8.056577 6.547580 7.565006 6.561304 2.956909 0.000000 2.617304 3.913140 3.431322 3.438793 2.141071 2.184656 1.095205 5.349670 4.657853 2.633911 4.735466 2.711632 6.176426 5.885854 3.910876 3.858154 0.000000 6.998049 2.190831 3.473680 2.733270 4.679355 4.134076 4.897836 1.094290 3.916170 6.044732 2.544672 5.203584 2.152617 3.433467 6.530859 8.384045 5.978010 0.000000 3.696743 3.474363 2.188552 4.699314 2.757699 4.956386 4.140977 3.915341 1.094052 2.702935 6.026004 6.443861 3.434197 2.154564 2.583135 4.530391 4.835844 5.009231 0.000000 6.944157 3.490059 4.701079 2.182728 4.930935 2.667380 4.092357 4.027989 5.955209 6.387103 1.100095 2.518960 5.423972 6.257226 7.329234 8.382765 4.777762 3.627850 6.874772 0.000000 7.064451 2.888695 4.264507 2.183580 4.927406 3.278502 4.503523 2.917182 5.244676 6.424330 1.107183 3.751151 4.228307 5.240594 7.329590 8.536705 5.404463 2.337820 6.252806 1.779169 0.000000 7.215939 2.871903 4.247302 2.183003 4.906564 3.301120 4.507646 2.909701 5.252972 6.372936 1.106805 3.801026 4.236211 5.258214 7.005351 8.641259 5.415072 2.328842 6.277022 1.779614 1.779346 0.000000 6.023724 4.287355 4.944187 2.925662 4.508511 2.192057 3.267398 5.358742 6.367122 5.676035 3.021004 1.106683 6.661647 7.097960 6.656607 7.307462 3.463538 5.348610 7.040947 2.339636 3.921764 3.548868 0.000000 4.869730 4.635439 4.857442 3.471032 3.997724 2.171769 2.597823 5.939507 6.267988 4.884163 4.101232 1.102828 7.106725 7.247601 6.095030 6.059220 2.305928 6.179957 6.724741 3.612335 4.811672 4.870254 1.781923 0.000000 5.863336 4.258178 4.929452 2.903936 4.529245 2.189280 3.290166 5.304694 6.319810 5.739140 2.989213 1.106172 6.593922 7.029889 6.992083 7.208792 3.503507 5.290095 6.985553 2.337355 3.450649 3.930297 1.780432 1.781042 0.000000 7.429473 3.465452 3.955079 4.674638 5.399146 5.909053 6.177828 2.165424 3.434421 6.372710 4.952527 7.240830 1.095736 2.190272 6.459395 8.606749 7.253143 2.479654 4.333911 6.051751 4.707661 4.720591 7.510018 8.074955 7.432403 0.000000 6.117500 3.959027 3.463022 5.404671 4.688054 6.219908 5.893956 3.434987 2.164968 5.092398 6.288179 7.726944 2.190780 1.095666 4.869338 7.002687 6.812642 4.332415 2.482685 7.333776 6.247764 6.278998 8.185591 8.291650 8.103738 2.519512 0.000000 2.917070 5.208232 3.781964 6.082413 3.375969 5.826186 4.591162 6.003750 3.355528 2.206489 7.554334 7.102627 5.729101 4.506686 1.106854 3.003842 4.796073 7.071490 2.460862 8.198194 8.025225 7.819150 7.661005 7.034661 7.860424 6.647961 4.706513 0.000000 2.843630 5.380704 4.120679 5.917149 3.313997 5.397549 4.136967 6.400752 4.237390 2.175655 7.365392 6.453174 6.446548 5.474746 1.106676 2.916082 4.099852 7.370195 3.683168 7.832597 8.045869 7.589019 6.860823 6.244538 7.368752 7.433003 5.905516 1.779544 0.000000 3.410143 4.068751 2.843981 4.907857 2.661864 4.805489 3.805671 4.859450 2.722489 2.191376 6.291167 6.117575 4.766611 3.818213 1.099985 4.033312 4.239449 5.854702 2.371013 6.949464 6.892509 6.388920 6.482361 6.219455 6.963671 5.710325 4.278579 1.790299 1.783953 0.000000 2.100340 6.750721 5.471294 7.118312 4.417711 6.326680 4.955967 7.872917 5.602215 3.164992 8.596939 7.140849 7.946621 6.900980 3.778051 1.106143 4.542826 8.843342 4.873710 8.940231 8.961131 9.255460 7.994927 6.654976 7.675579 8.955153 7.262693 3.589414 3.897636 4.840190 0.000000 2.208020 6.536882 5.165718 7.021098 4.153120 6.308035 4.883215 7.625576 5.194663 2.657154 8.537114 7.241821 7.621807 6.506198 2.552863 1.110249 4.557454 8.638670 4.391463 8.943256 9.052333 9.008703 7.913904 6.821147 7.979967 8.626401 6.827209 2.373229 2.359087 3.645262 1.797512 0.000000 2.104226 6.838327 5.656617 6.962395 4.350700 5.954000 4.565113 8.113553 6.088467 3.120067 8.416542 6.549449 8.391377 7.473690 3.670682 1.107513 3.876885 9.023013 5.503675 8.611451 8.972669 9.020278 7.262453 5.900640 7.243201 9.457736 7.984071 3.895185 3.350946 4.709822 1.773466 1.797229 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:12,11,15,16,13,14,8,9,7,6,4,10,2,3,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s1s5;s4;s6;s8;s9s13;s10;s1;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6921568 0.4333503 0.2787464 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= 7871 LenP2D= 26169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.12D-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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.392568208701 -635.491013168467 -0.098444959765 -635.627896329134 -0.136883160667 -635.280854164602 0.347042164532 -635.620534697371 -0.339680532770 -635.666331250761 -0.045796553390 -635.666456203770 -0.000124953009 -635.666490547843 -0.000034344073 -635.666495745538 -0.000005197695 -635.666393848377 0.000101897161 -635.666393710170 0.000000138207 -635.666394025692 -0.000000315522 -635.666394087917 -0.000000062225 -635.666394107569 -0.000000019652 -635.666394108691 -0.000000001122 -635.666394108779 -0.000000000088 -635.666394108763 0.000000000016 -635.666394109 17 6.322862110021e+02 -3.527649854046e+03 1.233606938889e+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= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 5.42D+02 1.42D+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= 1.64D+02 2.09D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 6.12D-01 6.84D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.30D-04 8.22D-04. 56 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.65D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.78D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 1.36D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.982 9.894 214.710 -4.667 0.047 93.840 428.608 32.497 441.035 -18.275 -0.413 157.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2097.600S 2018-03-15T10:44:17.000+01:00 -13.98221 -9.94360 -9.91207 -9.91006 -9.90977 -9.90894 -9.90880 -9.90588 -9.90237 -9.90204 -9.90070 -9.90001 -9.89494 -9.89408 -9.88988 -9.88858 -0.83410 -0.78988 -0.74685 -0.71701 -0.68334 -0.66609 -0.66085 -0.63554 -0.61753 -0.60000 -0.55460 -0.53588 -0.52520 -0.47527 -0.44914 -0.44638 -0.42590 -0.40424 -0.40071 -0.39560 -0.38686 -0.38136 -0.37536 -0.36694 -0.35956 -0.35680 -0.34965 -0.34443 -0.33717 -0.33345 -0.33036 -0.32700 -0.31382 -0.28808 -0.28039 -0.27855 -0.25043 -0.23227 -0.21243 -0.18685 -0.18054 -0.07191 -0.03710 -0.03165 0.01123 0.05348 0.08436 0.08858 0.10411 0.10504 0.11527 0.11735 0.12290 0.13354 0.13585 0.13960 0.14132 0.15031 0.15319 0.16187 0.16426 0.16640 0.16892 0.17740 0.17905 0.19528 0.19781 0.20543 0.21704 0.22788 0.23023 0.24114 0.24366 0.25439 0.26279 0.26743 0.26773 0.27482 0.28016 0.28933 0.29820 0.30597 0.30643 0.31865 0.33043 0.33371 0.33721 0.34348 0.35260 0.35881 0.36794 0.37469 0.37800 0.38704 0.39115 0.39615 0.39856 0.41603 0.42128 0.42322 0.43825 0.44367 0.45315 0.45598 0.47125 0.48722 0.49534 0.50670 0.51706 0.52568 0.53325 0.54205 0.55484 0.58360 0.59145 0.60463 0.61400 0.63230 0.63733 0.65262 0.66138 0.68078 0.68889 0.70396 0.76872 0.80118 0.83855 0.85188 0.87471 0.89069 0.90784 0.92321 0.92963 0.95426 0.97152 0.98312 1.00670 1.01649 1.03584 1.03885 1.04527 1.05676 1.07706 1.11378 1.12178 1.12947 1.13319 1.13573 1.14635 1.16529 1.19153 1.22038 1.23159 1.24901 1.25384 1.28489 1.32299 1.36384 1.40152 1.40694 1.41739 1.48921 22.30034 22.48880 22.56464 22.57150 22.58977 22.61600 22.62811 22.63442 22.64923 22.66859 22.69004 22.72981 22.76278 22.78295 22.83753 31.53753 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 -0.049328 0.221671 0.196285 0.137968 0.303360 0.346044 -0.660779 -0.402137 -0.371717 -0.020724 -0.861228 -0.854729 -0.265887 -0.270914 -0.820431 -0.690474 0.261092 0.246067 0.248188 0.255404 0.236881 0.234933 0.229792 0.239767 0.232210 0.225315 0.225849 0.232337 0.241659 0.267597 0.241232 0.209419 0.235277 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 -0.049328 0.221671 0.196285 0.137968 0.303360 0.346044 -0.399687 -0.156070 -0.123529 -0.020724 -0.134010 -0.152959 -0.040571 -0.045064 -0.078838 -0.004546 0.00000 -2.84019334e-03 -1.41602480e-01 5.35790623e-01 2.30981732e+02 9.89357629e+00 2.14710486e+02 -4.66679305e+00 4.72416007e-02 9.38401217e+01 -3.4269 -0.0001 0.0005 0.0007 7.8293 11.6761 51.0992 70.3880 84.4695 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 51.0887 70.3595 84.4509 110.3806 115.5169 137.3855 160.1490 176.0961 198.6604 224.3221 247.4016 259.3637 295.1578 304.0452 337.4639 344.4272 386.5404 440.1575 442.5246 474.7138 510.1534 511.2212 579.3844 610.1034 630.3671 642.2735 660.8847 694.1136 754.3876 770.2383 792.0798 864.0549 874.5491 880.5512 907.4776 958.5439 977.3918 987.8157 997.4624 1017.7667 1023.9656 1033.2029 1037.4928 1051.2436 1065.9052 1084.8303 1086.2037 1107.8501 1169.3020 1177.0224 1181.8657 1243.9430 1268.3440 1301.4987 1370.3324 1376.8379 1381.0501 1396.2511 1401.5571 1407.2527 1408.6116 1427.4880 1451.6454 1452.6934 1457.6566 1468.5435 1469.5137 1477.6993 1485.1504 1491.7774 1493.0494 1519.7096 1582.6350 1592.4546 1615.9768 1623.2422 2938.7294 2974.3892 2975.0709 2978.5768 3029.2746 3043.1343 3048.9376 3050.9528 3055.3625 3084.5938 3108.8975 3114.6499 3125.2244 3140.5790 3142.2488 3157.0360 3167.0886 2.8311 2.8090 1.1738 2.7510 2.8205 1.9090 1.2998 1.0632 1.2212 3.6786 4.0011 3.2239 3.3231 3.1161 2.9045 3.2523 3.3730 5.0324 3.5077 4.8942 3.2967 3.4158 3.7207 3.9898 3.5208 3.2199 3.1782 4.8608 4.6402 1.3960 2.7677 3.8441 1.6452 2.8064 1.4448 1.3697 2.2674 1.3303 1.5571 1.5984 1.4541 2.5662 2.8580 1.6530 2.2852 1.5154 2.1041 1.5725 1.9607 1.7223 1.3584 1.6351 1.8210 3.0890 4.7430 1.2345 1.9744 1.5081 1.2385 1.7262 1.9676 3.4107 1.7283 1.1740 1.0634 1.0594 1.3541 1.0711 1.0535 1.0641 1.0662 3.4415 6.4596 6.3722 7.5540 6.5400 1.0364 1.0399 1.0385 1.0387 1.0955 1.0969 1.0976 1.0974 1.0972 1.0980 1.0944 1.0976 1.0850 1.0889 1.0911 1.0940 1.0994 0.0044 0.0082 0.0049 0.0197 0.0222 0.0212 0.0196 0.0194 0.0284 0.1091 0.1443 0.1278 0.1706 0.1697 0.1949 0.2273 0.2969 0.5744 0.4047 0.6498 0.5055 0.5260 0.7359 0.8750 0.8243 0.7826 0.8179 1.3798 1.5559 0.4880 1.0231 1.6909 0.7414 1.2821 0.7010 0.7415 1.2762 0.7648 0.9128 0.9755 0.8983 1.6141 1.8125 1.0763 1.5297 1.0508 1.4626 1.1371 1.5795 1.4058 1.1180 1.4907 1.7260 3.0829 5.2475 1.3788 2.2187 1.7323 1.4334 2.0141 2.3003 4.0949 2.1458 1.4597 1.3313 1.3461 1.7229 1.3780 1.3691 1.3953 1.4004 4.6830 9.5327 9.5209 11.6225 10.1530 5.2734 5.4204 5.4159 5.4293 5.9229 5.9851 6.0116 6.0187 6.0345 6.1553 6.2320 6.2734 6.2440 6.3281 6.3476 6.4241 6.4975 0.3093 1.2826 1.6481 2.8062 3.9320 1.7818 0.1844 1.0583 0.2781 2.0017 0.4457 2.2825 2.9898 1.7773 2.2840 2.7563 3.2185 0.6631 3.4513 1.1119 0.0783 3.0711 3.1801 0.9692 6.1743 2.6221 0.3065 1.2051 0.9277 80.3786 1.5299 3.1240 0.1460 2.5730 14.8702 1.3993 9.3879 0.1944 10.0238 1.6236 7.6190 8.9893 6.9166 1.1760 0.9646 4.9630 0.8595 12.5631 5.5602 4.8206 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