Gaussian 09 GINC-KIMIK2155 CBGUSER 000155999 EM64L-G09RevD.01 30-Aug-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12577.inp" -scrdir="/scratch/" chk=000155999.chk nprocshared=12 mem=21GB #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 000155999 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 6 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 1.4156 1.4233 1.5159 1.5172 1.0971 1.4132 1.3846 1.4135 1.3846 1.4475 1.3851 1.3851 1.3959 1.0843 1.396 1.0819 1.3981 1.0848 1.3982 1.0848 1.4052 1.0868 1.4052 1.0869 1.087 1.087 1.0952 1.0926 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 111.7508 111.7319 110.0346 112.1492 101.8918 109.472 111.119 110.3482 128.2426 121.4076 110.2904 128.3434 121.3639 108.7334 120.5407 130.726 108.7349 120.5621 130.703 118.0263 121.2816 120.6921 118.058 123.3538 118.4726 118.2909 121.6356 120.0735 118.2951 121.6375 120.0674 120.7938 119.7026 119.5035 120.7875 119.7402 119.4675 120.9405 119.6129 119.4466 120.9323 119.6155 119.4521 106.885 110.6788 113.1292 105.9003 106.9362 112.792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 16 25 26 27 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 12 18 12 18 4 10 4 10 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 179.9985 -67.5768 56.6525 -150.7801 94.348 -33.3483 117.0816 -62.4641 -0.3588 -179.9045 -118.0692 62.3851 -118.334 61.1046 0.3219 179.7605 116.8428 -63.7186 0.2744 -179.7325 179.8563 -0.1505 179.6589 -0.3476 0.158 -179.8485 -0.1785 179.8268 -179.6628 0.3425 -179.761 4.2118 -0.3777 -176.4049 -0.0592 179.9347 179.9485 -0.0575 0.0615 -179.9657 -179.947 0.0258 -0.1038 179.8692 179.9028 -0.1241 -0.0834 179.9579 179.9231 -0.0357 0.1897 -179.0052 176.415 -2.7799 0.0117 179.9894 -179.9615 0.0162 -0.0814 179.7871 179.9452 -0.1863 -0.0006 -179.9783 179.9582 -0.0195 0.0387 -179.83 179.2358 -0.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6173 LenP2D= 21321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.04D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00691 0.01107 0.01429 0.01549 0.01812 0.01878 0.01980 0.02063 0.02073 0.02093 0.02096 0.02104 0.02110 0.02205 0.02206 0.02215 0.02224 0.02253 0.02327 0.05668 0.06868 0.07679 0.10012 0.10661 0.14824 0.15663 0.15934 0.15986 0.15999 0.16000 0.16000 0.16000 0.16011 0.16035 0.16059 0.16535 0.21982 0.22001 0.22555 0.22593 0.22829 0.24544 0.24592 0.25039 0.25446 0.29490 0.30553 0.33919 0.34300 0.34376 0.34656 0.35161 0.35168 0.35179 0.35233 0.35418 0.35445 0.35528 0.36013 0.37475 0.37758 0.40218 0.40381 0.41580 0.42781 0.42894 0.43716 0.44703 0.45821 0.46283 0.47402 0.47524 0.47928 0.50247 RFO step: Lambda=-2.36902207D-08. 1 2 0.00076303 0.00000071 0.00000063 0.00000008 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 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 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 2.79533 2.76587 2.88187 2.90324 2.10740 2.69131 2.64973 2.69981 2.65623 2.79595 2.66543 2.66426 2.68159 2.06893 2.68279 2.07001 2.67621 2.07079 2.67604 2.07076 2.67741 2.07055 2.67452 2.07056 2.07104 2.07082 2.08211 2.09335 2.10141 1.98977 1.87463 2.02635 1.88523 1.78955 1.95946 1.92830 1.92821 2.24158 2.11302 1.91699 2.26653 2.09908 1.89353 2.10114 2.28851 1.89626 2.10622 2.28042 2.07050 2.10545 2.10715 2.07869 2.11679 2.08759 2.07080 2.11383 2.09855 2.07393 2.11107 2.09815 2.10301 2.09213 2.08804 2.10307 2.09043 2.08965 2.10777 2.08913 2.08628 2.10490 2.09034 2.08788 1.84584 1.95043 1.94616 1.90428 1.90985 1.90592 3.05706 -1.23631 0.93990 -2.89932 1.31380 -0.82485 2.12567 -0.98592 -0.01799 -3.12958 -2.08762 1.08398 -2.01740 1.16159 0.02038 -3.08381 2.11184 -0.99236 0.00951 -3.13309 3.12366 -0.01893 3.12441 -0.00300 0.01563 -3.11178 -0.01581 -3.13426 3.09255 -0.02590 3.13457 0.00900 0.03371 -3.09186 0.00401 3.11937 -3.13643 -0.02108 0.00920 -3.13607 -3.13366 0.00426 0.00084 3.13360 -3.11185 0.02091 -0.00318 3.14129 3.12422 -0.01450 -0.01721 3.13357 3.10863 -0.02378 0.00313 3.14036 -3.13481 0.00241 0.01578 -3.13829 -3.11705 0.01206 -0.00622 3.13973 3.13250 -0.00473 -0.00772 -3.13685 3.12469 -0.00444 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00008 -0.00003 0.00001 0.00003 -0.00007 0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00009 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00015 0.00005 -0.00016 0.00078 0.00083 0.00074 0.00108 0.00091 0.00116 -0.00019 -0.00006 -0.00024 -0.00011 -0.00023 -0.00010 0.00019 0.00024 0.00024 0.00029 0.00030 0.00035 0.00016 0.00006 0.00004 -0.00006 -0.00014 -0.00003 0.00000 0.00011 -0.00015 -0.00009 -0.00020 -0.00014 0.00009 -0.00003 0.00015 0.00002 -0.00001 -0.00007 0.00012 0.00005 0.00005 0.00008 -0.00009 -0.00006 0.00004 0.00001 0.00012 0.00008 0.00008 0.00006 -0.00003 -0.00005 -0.00006 -0.00007 0.00006 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00005 0.00007 0.00008 0.00010 -0.00010 -0.00009 -0.00008 -0.00007 -0.00004 -0.00006 -0.00003 -0.00005 0.00010 0.00009 -0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 -0.00018 0.00002 -0.00007 -0.00001 0.00013 0.00011 0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00007 -0.00001 0.00002 0.00006 -0.00001 0.00001 0.00045 0.00033 0.00044 0.00013 0.00011 0.00009 0.00021 0.00010 0.00028 0.00017 0.00009 -0.00002 -0.00002 0.00031 -0.00023 0.00009 -0.00003 0.00029 -0.00023 -0.00009 -0.00013 0.00001 0.00021 -0.00003 0.00009 -0.00015 0.00011 0.00027 -0.00018 -0.00002 -0.00037 -0.00028 -0.00002 0.00007 0.00007 -0.00011 -0.00009 -0.00028 -0.00001 -0.00014 0.00017 0.00004 0.00003 -0.00005 0.00024 0.00016 -0.00020 -0.00013 0.00004 0.00012 0.00004 0.00012 -0.00005 0.00003 -0.00010 -0.00003 0.00003 0.00010 -0.00002 -0.00010 0.00006 -0.00002 0.00021 0.00013 0.00013 0.00006 -0.00002 0.00006 -0.00010 -0.00002 0.00010 0.00006 -0.00008 -0.00012 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00005 -0.00011 -0.00017 0.00005 -0.00014 0.00001 0.00019 0.00007 0.00001 0.00001 -0.00001 0.00005 -0.00012 0.00006 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00009 0.00000 -0.00002 0.00002 -0.00002 -0.00012 0.00014 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00005 -0.00008 0.00004 0.00022 0.00004 -0.00015 0.00123 0.00115 0.00118 0.00121 0.00102 0.00125 0.00002 0.00004 0.00004 0.00006 -0.00015 -0.00012 0.00018 0.00055 0.00001 0.00038 0.00026 0.00064 -0.00006 -0.00003 -0.00008 -0.00005 0.00007 -0.00006 0.00009 -0.00004 -0.00004 0.00018 -0.00038 -0.00016 -0.00028 -0.00031 0.00013 0.00009 0.00007 -0.00019 0.00003 -0.00023 0.00004 -0.00006 0.00008 -0.00002 0.00008 -0.00004 0.00036 0.00024 -0.00012 -0.00007 0.00001 0.00006 -0.00002 0.00006 0.00001 0.00009 -0.00007 0.00000 0.00003 0.00010 0.00003 -0.00003 0.00014 0.00009 0.00011 0.00005 0.00006 -0.00001 -0.00006 0.00000 -0.00013 -0.00008 2.79543 2.76593 2.88178 2.90312 2.10739 2.69132 2.64971 2.69979 2.65622 2.79597 2.66540 2.66424 2.68158 2.06893 2.68275 2.07001 2.67620 2.07078 2.67603 2.07075 2.67738 2.07054 2.67450 2.07055 2.07104 2.07082 2.08206 2.09334 2.10146 1.98966 1.87446 2.02641 1.88509 1.78956 1.95965 1.92837 1.92821 2.24158 2.11301 1.91704 2.26641 2.09913 1.89352 2.10114 2.28853 1.89620 2.10618 2.28051 2.07050 2.10542 2.10717 2.07866 2.11668 2.08773 2.07080 2.11382 2.09856 2.07391 2.11109 2.09815 2.10301 2.09212 2.08806 2.10304 2.09045 2.08965 2.10777 2.08912 2.08629 2.10494 2.09030 2.08787 1.84579 1.95035 1.94620 1.90450 1.90989 1.90577 3.05828 -1.23515 0.94107 -2.89811 1.31482 -0.82360 2.12569 -0.98587 -0.01795 -3.12952 -2.08777 1.08385 -2.01723 1.16214 0.02039 -3.08343 2.11210 -0.99172 0.00945 -3.13312 3.12358 -0.01898 3.12448 -0.00306 0.01572 -3.11182 -0.01585 -3.13408 3.09217 -0.02606 3.13429 0.00869 0.03383 -3.09176 0.00408 3.11918 -3.13640 -0.02130 0.00924 -3.13613 -3.13358 0.00424 0.00091 3.13356 -3.11149 0.02116 -0.00330 3.14123 3.12423 -0.01443 -0.01723 3.13363 3.10864 -0.02369 0.00307 3.14036 -3.13478 0.00251 0.01581 -3.13832 -3.11691 0.01215 -0.00611 3.13978 3.13255 -0.00474 -0.00778 -3.13686 3.12455 -0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004775 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.228551e-08 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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 6 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 1.4792 1.4636 1.525 1.5363 1.1152 1.4242 1.4022 1.4287 1.4056 1.4796 1.4105 1.4099 1.419 1.0948 1.4197 1.0954 1.4162 1.0958 1.4161 1.0958 1.4168 1.0957 1.4153 1.0957 1.0959 1.0958 1.1018 1.1078 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 114.0052 107.4081 116.1015 108.0155 102.5337 112.2689 110.4832 110.4782 128.4328 121.0669 109.8356 129.8628 120.2681 108.4916 120.3862 131.1222 108.6474 120.6777 130.6584 118.6309 120.6332 120.7308 119.1001 121.2834 119.6102 118.6481 121.1138 120.2378 118.8274 120.9556 120.2151 120.4937 119.8701 119.6361 120.4971 119.7729 119.7279 120.766 119.6983 119.5351 120.6016 119.7679 119.6266 105.7587 111.7514 111.507 109.1074 109.4264 109.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 1 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 16 25 26 27 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 12 18 12 18 4 10 4 10 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 175.1566 -70.8351 53.8521 -166.1187 75.275 -47.2602 121.792 -56.4889 -1.0306 -179.3116 -119.6118 62.1073 -115.5887 66.5541 1.1679 -176.6893 120.9994 -56.8578 0.5449 -179.5127 178.9728 -1.0848 179.0155 -0.1719 0.8956 -178.2918 -0.9059 -179.58 177.1898 -1.4842 179.5975 0.5158 1.9314 -177.1503 0.2298 178.7265 -179.7043 -1.2076 0.5271 -179.6837 -179.5455 0.2438 0.048 179.5421 -178.2957 1.1983 -0.1822 179.9828 179.0044 -0.8306 -0.9858 179.5404 178.1115 -1.3623 0.1795 179.9293 -179.6116 0.1382 0.9041 -179.811 -178.5938 0.6911 -0.3564 179.8934 179.479 -0.2712 -0.4426 -179.7285 179.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415599 0.000000 2.427092 1.515850 0.000000 2.403645 1.517228 2.355342 0.000000 3.388097 2.405132 1.413182 2.325401 0.000000 3.378169 2.405697 2.325119 1.413504 1.447474 0.000000 3.159522 2.610241 1.384621 3.718627 2.440009 3.643276 0.000000 3.120665 2.612591 3.718806 1.384607 3.643246 2.439756 5.057313 0.000000 4.607571 3.718283 2.430029 3.684183 1.385137 2.574881 2.838621 4.951416 0.000000 4.591563 3.719211 3.683763 2.430536 2.574608 1.385098 4.951347 2.838464 3.254470 0.000000 4.431282 3.839667 2.383707 4.677790 2.777089 4.203242 1.395899 6.060562 2.439123 5.322746 0.000000 4.394845 3.842011 4.677986 2.384208 4.203298 2.777067 6.060742 1.396035 5.322934 2.439115 6.877720 0.000000 5.019762 4.267137 2.765912 4.663669 2.389350 3.791161 2.435431 6.016656 1.398111 4.629603 1.405153 6.568095 0.000000 4.992568 4.268971 4.663623 2.766610 3.791106 2.389415 6.016795 2.435517 4.629711 1.398164 6.568062 1.405205 5.985287 0.000000 1.423262 2.350069 3.704670 2.899516 4.551091 4.177009 4.500613 2.973189 5.860343 5.196824 5.815473 4.278468 6.386539 5.224390 0.000000 2.092543 1.097139 2.147159 2.169155 3.121920 3.131062 2.951260 2.987268 4.362716 4.377338 4.230285 4.263861 4.795806 4.821005 2.618604 0.000000 3.154051 2.897999 2.156882 4.265252 3.428312 4.480485 1.084336 5.500298 3.922955 5.839548 2.160902 6.649432 3.420467 6.790710 4.375018 3.005517 0.000000 3.168565 2.935699 4.295907 2.176018 4.500461 3.438440 5.533952 1.081949 5.857599 3.918628 6.679442 2.135344 6.814279 3.402391 2.545840 3.065603 5.787143 0.000000 5.465952 4.565824 3.424005 4.224228 2.161433 2.903719 3.923365 5.340891 1.084835 3.102929 3.419744 5.436461 2.156773 4.493803 6.642285 5.227484 5.007685 6.336914 0.000000 5.455700 4.566317 4.223586 3.424459 2.903288 2.161404 5.340727 3.923194 3.102753 1.084819 5.436192 3.419707 4.493609 2.156743 6.186409 5.236629 6.324928 5.003070 2.596668 0.000000 5.211744 4.748709 3.372674 5.709641 3.863735 5.288848 2.152458 7.085614 3.416516 6.403048 1.086801 7.947292 2.158643 7.654789 6.582591 5.041072 2.487905 7.647888 4.306737 6.476578 0.000000 5.174694 4.751578 5.710127 3.373368 5.289003 3.863775 7.086063 2.153087 6.403242 3.416374 7.947471 1.086929 7.654889 2.158407 4.800026 5.075985 7.616355 2.451474 6.476743 4.306474 9.011658 0.000000 6.079782 5.353359 3.852814 5.689793 3.376855 4.709002 3.413018 7.019979 2.153674 5.371690 2.158217 7.472354 1.087028 6.761566 7.457272 5.865746 4.309553 7.855171 2.478883 5.046420 2.474774 8.554562 0.000000 6.052707 5.355118 5.689608 3.853452 4.708813 3.376863 7.020020 3.413119 5.371653 2.153705 7.472215 2.158279 6.761454 1.086975 6.232620 5.890619 7.832990 4.285617 5.046456 2.478845 8.554403 2.474379 7.440988 0.000000 2.032358 3.219687 4.419450 3.956233 5.398354 5.173200 4.969997 4.046151 6.637830 6.222163 6.289969 5.315143 7.010099 6.269606 1.095151 3.417747 4.644442 3.541383 7.473319 7.182901 6.932328 5.769650 8.058165 7.261147 0.000000 2.077924 2.902329 4.218412 2.913209 4.780248 4.139316 5.184112 2.624165 6.091014 4.924638 6.407935 3.727225 6.791007 4.741823 1.092616 3.361218 5.218906 2.194409 6.739580 5.931193 7.249690 4.124403 7.840423 5.666258 1.746083 0.000000 2.109105 2.486987 3.961238 3.018007 4.836694 4.398772 4.768438 2.934487 6.185716 5.401134 6.127779 4.282597 6.725263 5.339842 1.094780 2.295853 4.591107 2.282940 6.971507 6.430261 6.891264 4.725627 7.811698 6.343745 1.759665 1.821845 0.000000 0.9798966 0.5615439 0.3674149 -9.90283 -9.90270 -9.90228 -9.90223 -9.90168 -9.90115 -9.90113 -9.90047 -9.90038 -9.89958 -0.96078 -0.81487 -0.77585 -0.73041 -0.70119 -0.67990 -0.65126 -0.64643 -0.59492 -0.57637 -0.53137 -0.52881 -0.52104 -0.47186 -0.45003 -0.44812 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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 1 O 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 1.13230 0.85942 0.94287 0.89209 1.12854 1.13131 1.18810 0.30961 0.27793 0.35393 1.17430 0.81386 0.73773 0.62717 0.90689 0.84081 0.86216 0.19559 0.07784 0.15596 1.17432 0.81369 0.75690 0.38307 0.92455 0.90926 0.78123 -0.08294 -0.19290 0.19734 1.17433 0.81366 0.75715 0.38611 0.93328 0.90311 0.77930 -0.09195 -0.11217 0.16602 1.17430 0.81366 0.75750 0.42305 0.92879 0.92963 0.78255 -0.06741 -0.09616 0.20545 1.17429 0.81366 0.75777 0.41485 0.92349 0.93404 0.78366 -0.05137 -0.11870 0.19993 1.17432 0.81398 0.75221 0.54829 0.93177 0.94714 0.76630 0.04281 0.22357 0.22966 1.17431 0.81396 0.75169 0.53809 0.93725 0.93925 0.77616 0.04344 0.16313 0.24958 1.17431 0.81400 0.75052 0.52962 0.92745 0.94298 0.77700 0.05809 0.19182 0.23797 1.17431 0.81400 0.75054 0.53053 0.93003 0.94137 0.77543 0.09256 0.16335 0.23798 1.17438 0.81412 0.75600 0.50768 0.94269 0.91282 0.76677 0.14456 -0.01273 0.23404 1.17437 0.81409 0.75391 0.52705 0.94352 0.91251 0.76732 0.16642 -0.01596 0.23812 1.17439 0.81410 0.75621 0.51505 0.93354 0.92227 0.76203 0.07526 0.04986 0.23693 1.17439 0.81410 0.75575 0.51400 0.92732 0.92853 0.76304 0.01716 0.10693 0.23651 1.17428 0.81431 0.74939 0.66133 0.80763 0.90219 0.96101 0.10636 0.18526 0.18135 0.51845 0.25658 0.52036 0.21888 0.52412 0.22020 0.52122 0.23244 0.52125 0.23203 0.52016 0.24858 0.52064 0.24804 0.52026 0.24917 0.52037 0.24897 0.51862 0.24510 0.51988 0.24178 0.52004 0.27508 -1.0195 0.1030 -1.1167 1.5156 -75.0984 -76.1564 -92.5297 -4.0603 -0.0815 -5.3135 6.1631 5.1051 -11.2682 -4.0603 -0.0815 -5.3135 11.9805 -13.2370 -1.4239 -9.3815 -0.8173 1.2160 0.5850 2.0116 0.9122 -3.0472 -2216.5600 -1285.6738 -159.8556 29.6169 11.7205 -11.4450 -12.2399 -0.8541 7.5819 -578.7887 -489.2761 -271.5168 -15.0791 -8.3283 -0.4521 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.479226 0.000000 2.421482 1.525018 0.000000 2.558928 1.536329 2.388071 0.000000 3.440461 2.423559 1.424178 2.362615 0.000000 3.500272 2.427139 2.356688 1.428680 1.479551 0.000000 3.089923 2.636314 1.402176 3.768661 2.460769 3.691908 0.000000 3.365155 2.665391 3.774941 1.405615 3.694880 2.457908 5.132621 0.000000 4.654251 3.759391 2.459661 3.747061 1.410482 2.631250 2.861349 5.026373 0.000000 4.762093 3.766791 3.738743 2.466622 2.625836 1.409867 5.022187 2.856676 3.325857 0.000000 4.392734 3.890393 2.426232 4.753435 2.817244 4.275304 1.419039 6.157375 2.462875 5.413434 0.000000 4.656486 3.917412 4.756645 2.435611 4.276127 2.816492 6.157308 1.419672 5.415807 2.459456 6.994160 0.000000 5.028063 4.320921 2.809890 4.742191 2.431127 3.864716 2.462014 6.110965 1.416190 4.718982 1.416823 6.680645 0.000000 5.223226 4.340913 4.740823 2.821620 3.863393 2.432773 6.110263 2.461278 4.720222 1.416099 6.680566 1.415293 6.094470 0.000000 1.463634 2.468177 3.766702 3.169494 4.701062 4.419034 4.470591 3.385044 6.003418 5.510016 5.820221 4.713712 6.465650 5.617789 0.000000 2.110003 1.115187 2.204151 2.191580 3.191875 3.187201 3.026359 3.002955 4.459584 4.450409 4.335644 4.316900 4.907223 4.896492 2.663421 0.000000 3.030570 2.918932 2.174671 4.310333 3.454830 4.529211 1.094833 5.573696 3.956058 5.912320 2.190921 6.745532 3.456873 6.885092 4.255053 3.066873 0.000000 3.391123 2.969122 4.336705 2.185113 4.545615 3.459319 5.592551 1.095402 5.928386 3.951562 6.762615 2.179937 6.899968 3.448702 2.954285 3.042041 5.839921 0.000000 5.538288 4.610993 3.459636 4.285919 2.188067 2.955056 3.957137 5.409636 1.095812 3.166079 3.454640 5.519627 2.183900 4.574190 6.824968 5.327663 5.051824 6.407144 0.000000 5.607633 4.611673 4.271184 3.464871 2.943268 2.185828 5.401565 3.952338 3.158847 1.095800 5.513041 3.451454 4.567994 2.183565 6.482389 5.317212 6.390650 5.047014 2.646055 0.000000 5.153170 4.805185 3.421668 5.791859 3.912852 5.369392 2.182409 7.190169 3.450256 6.503257 1.095686 8.072049 2.177889 7.776216 6.545605 5.150683 2.524248 7.737144 4.352135 6.564042 0.000000 5.452041 4.833180 5.795416 3.428926 5.370131 3.912128 7.189570 2.181935 6.505470 3.448180 8.071614 1.095693 7.776070 2.177510 5.259121 5.125135 7.718608 2.505089 6.570559 4.350804 9.143935 0.000000 6.093465 5.415955 3.905767 5.776415 3.426441 4.789925 3.450140 7.120874 2.178210 5.467257 2.177014 7.590144 1.095950 6.875751 7.540116 5.987273 4.357017 7.949013 2.511006 5.127471 2.498889 8.681417 0.000000 6.293962 5.435518 5.773224 3.917387 4.786452 3.427777 7.119147 3.450098 5.465680 2.178781 7.588699 2.176530 6.873816 1.095831 6.644891 5.976233 7.934151 4.346598 5.130283 2.511655 8.680124 2.500350 7.557946 0.000000 2.057217 3.365123 4.461516 4.184314 5.478803 5.340797 4.924333 4.430115 6.689954 6.445491 6.239455 5.707304 7.005088 6.587761 1.101805 3.578388 4.542728 3.976760 7.549302 7.375587 6.840587 6.210401 8.044120 7.594947 0.000000 2.137995 2.882358 4.240175 3.022407 4.890340 4.292632 5.167857 2.846285 6.231545 5.157887 6.448205 4.022403 6.896447 5.032289 1.107755 3.219058 5.129643 2.346883 6.919322 6.173536 7.268414 4.437527 7.962869 5.986318 1.800042 0.000000 2.138273 2.667387 4.061871 3.436597 5.078183 4.783922 4.723278 3.534064 6.410627 5.885389 6.130213 4.918728 6.844927 5.928865 1.112019 2.379933 4.406726 2.906854 7.258970 6.892546 6.825306 5.393464 7.934442 6.960652 1.807090 1.809413 0.000000 0.9023362 0.5500072 0.3521430 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6155 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.27D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.861387088334 -614.940384475401 -0.078997387067 -615.052755656804 -0.112371181403 -615.056687182094 -0.003931525289 -615.062001392079 -0.005314209985 -615.062370597940 -0.000369205861 -615.062390049682 -0.000019451743 -615.062392536700 -0.000002487018 -615.062462071848 -0.000069535148 -615.062462167616 -0.000000095768 -615.062462227838 -0.000000060222 -615.062462303702 -0.000000075864 -615.062462307385 -0.000000003683 -615.062462307557 -0.000000000173 -615.062462307592 -0.000000000035 -615.062462307582 0.000000000010 -615.062462308 16 6.129319848722e+02 -3.280332075387e+03 1.127780582613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01086225e-01 4.05418455e-02 -4.39357576e-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 8 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 0.021864452 0.017288755 0.013688886 0.002542132 -0.029415881 -0.006063233 -0.006491399 0.006506791 0.001640256 0.006171039 0.001774630 -0.007742706 0.000615352 0.006899438 -0.002091229 -0.003683687 0.005365221 0.000446422 -0.001297981 0.008598835 -0.002441512 -0.007031157 0.001092139 -0.006682726 0.004801415 -0.011306150 0.002026399 -0.001896382 -0.011873172 0.002648420 0.014251762 -0.004107157 0.001235420 -0.011525534 -0.010017490 0.002046480 0.010022371 -0.002664103 0.000983670 -0.009952191 -0.004743313 0.001414862 -0.005872349 0.025630923 0.013875579 -0.002750441 0.008566384 -0.009597801 0.000981162 0.007197216 -0.000718997 -0.001668287 0.006309789 -0.001732040 -0.001874295 -0.007084999 0.001229586 0.003479630 -0.006541242 0.001054638 0.006139648 0.001316742 0.000042243 -0.006214729 -0.000044093 -0.000061771 0.004916035 -0.003614076 0.000877189 -0.003874911 -0.004792821 0.000770403 0.002669747 0.006947054 0.002648423 -0.009833730 -0.005053516 -0.000977408 -0.004487669 -0.002235902 -0.008519456 0.029415881 0.007884658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.078044347958 -615.078062257100 -0.000017909142 -615.078062145142 0.000000111958 -615.078062344913 -0.000000199771 -615.078062361578 -0.000000016665 -615.078062364342 -0.000000002764 -615.078062364464 -0.000000000121 -615.078062364486 -0.000000000023 -615.078062364471 0.000000000016 -615.078062364 9 6.119137908436e+02 -3.243521798512e+03 1.110032974278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 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 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 -18.763094 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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 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 1 O 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 1.13244 0.85932 0.94991 0.91219 1.13720 1.06305 1.19438 0.35872 0.26460 0.38747 1.17442 0.81386 0.73497 0.66701 0.89435 0.82123 0.84630 0.19422 0.06934 0.15069 1.17436 0.81373 0.75537 0.41556 0.91513 0.90287 0.77863 -0.08192 -0.19221 0.19414 1.17437 0.81373 0.75469 0.42502 0.92305 0.89084 0.77699 -0.09517 -0.12508 0.17743 1.17435 0.81372 0.75409 0.46558 0.91257 0.91906 0.77783 -0.07524 -0.08980 0.20328 1.17436 0.81372 0.75520 0.46008 0.90815 0.92321 0.77385 -0.05607 -0.14126 0.20899 1.17437 0.81401 0.75188 0.56603 0.91793 0.94033 0.75966 0.04209 0.21707 0.23264 1.17437 0.81401 0.75033 0.56329 0.92396 0.92501 0.77088 0.06147 0.16523 0.25013 1.17436 0.81404 0.74975 0.54923 0.91410 0.93275 0.77226 0.05152 0.18858 0.24388 1.17436 0.81404 0.74975 0.55086 0.91863 0.92938 0.77121 0.08841 0.15729 0.24223 1.17442 0.81416 0.75567 0.52198 0.93412 0.90461 0.76208 0.13723 -0.00655 0.23831 1.17441 0.81414 0.75439 0.53161 0.93623 0.90053 0.76575 0.15555 -0.01564 0.23797 1.17443 0.81414 0.75611 0.52536 0.92523 0.91488 0.75908 0.07687 0.04478 0.24028 1.17442 0.81414 0.75598 0.52446 0.91811 0.92237 0.75957 0.01941 0.10417 0.23632 1.17436 0.81434 0.74877 0.66791 0.82089 0.85695 0.95405 0.12279 0.15673 0.18765 0.50980 0.27386 0.51516 0.22802 0.51752 0.24309 0.51618 0.24460 0.51605 0.24379 0.51584 0.25777 0.51594 0.25720 0.51598 0.25811 0.51593 0.25692 0.51363 0.25074 0.51449 0.26425 0.51237 0.29301 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 O 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 -0.259273 -0.366390 0.324342 0.284113 0.144548 0.179770 -0.416014 -0.398681 -0.390473 -0.396156 -0.236026 -0.254949 -0.231158 -0.228960 -0.504443 0.216341 0.256820 0.239394 0.239217 0.240160 0.226387 0.226863 0.225906 0.227150 0.235624 0.221262 0.194626 0.00000 -4.34195492e-01 3.42060598e-02 -4.15690195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1036 0.0869 -1.0566 1.5303 -74.7807 -75.0986 -93.0996 -3.8117 0.2449 -5.1479 6.2123 5.8944 -12.1066 -3.8117 0.2449 -5.1479 14.1643 -4.8464 -0.6561 -9.9533 -2.6451 0.7896 1.7164 4.5875 4.1464 -2.9198 -2240.3334 -1367.9700 -167.3990 8.0764 10.6519 -41.2429 -6.6776 -7.1147 6.0801 -605.5205 -503.0361 -289.0447 -17.8794 -11.7216 -11.7666 0 -615.0780624 4.644E-9 1.494E-5 4.6186647,4.3823098,-9.0009744,-2.8339257,0.1820971,-3.8273036 C01 [X(C14H12O1)] -0.4341955 0.0342061 -0.4156902 @ 0.000046368 0.000001835 0.000029240 -0.000024882 -0.000052078 -0.000043116 -0.000013843 0.000020848 0.000005155 0.000026334 -0.000001225 0.000020060 0.000015591 -0.000007375 -0.000009971 -0.000006653 -0.000007446 0.000021145 0.000007294 -0.000006770 0.000009624 -0.000023298 -0.000014459 -0.000016949 0.000000015 0.000005499 -0.000003871 -0.000005881 0.000004140 -0.000000805 -0.000006466 -0.000004137 -0.000004911 0.000007757 0.000008637 0.000002942 -0.000004717 0.000009759 0.000006015 0.000008925 0.000011941 -0.000000371 -0.000036037 0.000040763 0.000015952 -0.000003755 0.000008160 0.000003492 -0.000004457 -0.000003351 -0.000004046 0.000012895 0.000004251 0.000002830 -0.000001017 0.000004971 0.000006084 -0.000002363 0.000003075 0.000005073 -0.000003229 -0.000000077 -0.000001293 0.000003411 -0.000002733 -0.000000364 -0.000002081 0.000001286 0.000002845 0.000002932 0.000000616 0.000006465 0.000013458 -0.000012657 -0.000021865 0.000005518 -0.000004987 -0.000015062 -0.000011820 -0.000008485 -0.000014297 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000155999 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14016.inp" -scrdir="/scratch/" chk=000155999-Freq.chk nprocshared=12 mem=21GB #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 000155999 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000077 0.000016 0.006456 0.001540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.271334e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.4969783461 174 408 174 52 52 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 27 27 27 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.479226 0.000000 2.421482 1.525018 0.000000 2.558928 1.536329 2.388070 0.000000 3.440461 2.423560 1.424178 2.362616 0.000000 3.500272 2.427139 2.356688 1.428680 1.479551 0.000000 3.089923 2.636314 1.402176 3.768661 2.460769 3.691908 0.000000 3.365155 2.665391 3.774941 1.405614 3.694881 2.457907 5.132621 0.000000 4.654251 3.759391 2.459661 3.747061 1.410482 2.631250 2.861349 5.026372 0.000000 4.762093 3.766791 3.738743 2.466621 2.625836 1.409867 5.022187 2.856675 3.325857 0.000000 4.392734 3.890392 2.426232 4.753435 2.817243 4.275304 1.419039 6.157375 2.462875 5.413433 0.000000 4.656485 3.917412 4.756644 2.435611 4.276127 2.816492 6.157308 1.419672 5.415807 2.459456 6.994160 0.000000 5.028063 4.320921 2.809890 4.742190 2.431127 3.864716 2.462015 6.110965 1.416190 4.718982 1.416823 6.680644 0.000000 5.223227 4.340913 4.740822 2.821620 3.863393 2.432773 6.110263 2.461279 4.720222 1.416099 6.680566 1.415293 6.094469 0.000000 1.463634 2.468177 3.766702 3.169494 4.701063 4.419034 4.470591 3.385044 6.003418 5.510016 5.820221 4.713712 6.465650 5.617790 0.000000 2.110004 1.115187 2.204151 2.191581 3.191875 3.187201 3.026359 3.002955 4.459584 4.450409 4.335644 4.316900 4.907223 4.896492 2.663421 0.000000 3.030570 2.918933 2.174672 4.310334 3.454830 4.529211 1.094833 5.573696 3.956058 5.912320 2.190921 6.745532 3.456873 6.885092 4.255053 3.066874 0.000000 3.391123 2.969123 4.336705 2.185113 4.545615 3.459318 5.592551 1.095402 5.928386 3.951561 6.762615 2.179936 6.899967 3.448702 2.954285 3.042041 5.839922 0.000000 5.538289 4.610994 3.459636 4.285919 2.188067 2.955056 3.957137 5.409636 1.095812 3.166079 3.454640 5.519627 2.183899 4.574190 6.824968 5.327663 5.051824 6.407144 0.000000 5.607633 4.611673 4.271183 3.464870 2.943268 2.185828 5.401565 3.952338 3.158846 1.095800 5.513040 3.451453 4.567994 2.183564 6.482390 5.317212 6.390651 5.047013 2.646056 0.000000 5.153170 4.805184 3.421668 5.791859 3.912852 5.369392 2.182410 7.190169 3.450256 6.503256 1.095686 8.072049 2.177889 7.776216 6.545605 5.150683 2.524248 7.737144 4.352135 6.564042 0.000000 5.452041 4.833180 5.795416 3.428926 5.370131 3.912128 7.189570 2.181936 6.505470 3.448181 8.071614 1.095693 7.776070 2.177511 5.259121 5.125135 7.718608 2.505089 6.570560 4.350805 9.143935 0.000000 6.093465 5.415955 3.905767 5.776415 3.426441 4.789925 3.450140 7.120874 2.178210 5.467257 2.177013 7.590144 1.095950 6.875751 7.540117 5.987272 4.357017 7.949013 2.511006 5.127472 2.498888 8.681417 0.000000 6.293962 5.435518 5.773223 3.917387 4.786451 3.427777 7.119146 3.450098 5.465680 2.178781 7.588698 2.176530 6.873816 1.095830 6.644891 5.976232 7.934151 4.346598 5.130284 2.511655 8.680123 2.500351 7.557946 0.000000 2.057217 3.365124 4.461516 4.184315 5.478803 5.340797 4.924333 4.430115 6.689954 6.445491 6.239455 5.707304 7.005087 6.587762 1.101806 3.578389 4.542728 3.976761 7.549302 7.375587 6.840587 6.210401 8.044120 7.594947 0.000000 2.137995 2.882359 4.240175 3.022407 4.890341 4.292632 5.167857 2.846285 6.231545 5.157886 6.448204 4.022403 6.896447 5.032290 1.107755 3.219058 5.129643 2.346884 6.919322 6.173535 7.268414 4.437527 7.962869 5.986318 1.800042 0.000000 2.138273 2.667387 4.061872 3.436597 5.078184 4.783921 4.723278 3.534063 6.410627 5.885389 6.130213 4.918727 6.844927 5.928865 1.112019 2.379934 4.406726 2.906853 7.258971 6.892545 6.825306 5.393464 7.934442 6.960651 1.807091 1.809413 0.000000 C14H12O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9023361 0.5500073 0.3521430 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= 6555 NPrTT= 33762 LenC2= 6155 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.27D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.896037913416 -614.964767093435 -0.068729180019 -615.062574730677 -0.097807637242 -615.068875085967 -0.006300355291 -615.077446057057 -0.008570971090 -615.078023039707 -0.000576982650 -615.078044682007 -0.000021642299 -615.078048221172 -0.000003539166 -615.078060553268 -0.000012332096 -615.078060603061 -0.000000049793 -615.078060735197 -0.000000132136 -615.078060811070 -0.000000075874 -615.078060814745 -0.000000003675 -615.078060815001 -0.000000000256 -615.078060815024 -0.000000000023 -615.078060815035 -0.000000000010 -615.078060815 16 6.119137982885e+02 -3.243521829082e+03 1.110032991633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700377. IVT= 112852 IEndB= 112852 NGot= 2818572288 MDV= 2702551512 LenX= 2702551512 LenY= 2702520795 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.53D+02 1.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 8.39D+01 2.20D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 5.06D-01 7.65D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 1.60D-04 1.07D-03. 61 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 2.35D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 4.03D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.50D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.800 -4.730 167.886 2.199 11.904 72.113 427.336 -12.734 338.494 9.451 38.484 118.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.700S 2017-08-30T19:59:32.000+02:00 -18.76309 -9.95877 -9.93472 -9.91524 -9.91277 -9.91153 -9.91051 -9.91001 -9.90898 -9.90862 -9.90816 -9.90725 -9.90660 -9.90561 -9.90462 -0.92901 -0.80617 -0.76824 -0.72489 -0.69399 -0.67464 -0.64871 -0.63793 -0.59212 -0.57237 -0.52852 -0.52314 -0.51904 -0.46634 -0.44557 -0.43511 -0.43305 -0.40967 -0.39867 -0.39282 -0.38826 -0.37598 -0.37429 -0.36190 -0.35021 -0.34083 -0.31912 -0.31566 -0.31122 -0.30016 -0.29257 -0.26610 -0.25430 -0.22715 -0.22530 -0.20481 -0.19548 -0.06717 -0.05394 -0.02840 -0.00132 0.05525 0.07931 0.09087 0.09707 0.10484 0.12071 0.12240 0.12866 0.13293 0.13425 0.13915 0.14555 0.16041 0.17074 0.17955 0.18643 0.19713 0.20557 0.20998 0.21568 0.22662 0.24490 0.24881 0.25337 0.26616 0.27219 0.27547 0.28284 0.28722 0.29214 0.31369 0.31857 0.32175 0.32836 0.33055 0.34755 0.35334 0.36297 0.36498 0.37364 0.37426 0.38038 0.38674 0.39285 0.39446 0.40237 0.40998 0.41863 0.43391 0.43632 0.43732 0.45425 0.45812 0.47165 0.49398 0.50582 0.51282 0.51356 0.53334 0.55660 0.57478 0.59412 0.60253 0.60725 0.61603 0.64559 0.65328 0.68761 0.69626 0.72284 0.74169 0.76467 0.79458 0.82242 0.85361 0.88281 0.88894 0.92342 0.93888 0.94371 0.96208 0.97861 0.98848 0.99942 1.00946 1.01485 1.04567 1.08873 1.10481 1.12477 1.14971 1.15734 1.18543 1.20283 1.22102 1.22746 1.26288 1.27635 1.35622 1.41433 1.46585 1.47947 1.72295 22.27281 22.44928 22.51246 22.52976 22.57352 22.59274 22.61603 22.64847 22.66937 22.71054 22.71339 22.73617 22.78993 22.81429 41.52975 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 O 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 -0.259273 -0.366401 0.324326 0.284129 0.144541 0.179774 -0.416004 -0.398690 -0.390467 -0.396151 -0.236028 -0.254951 -0.231160 -0.228958 -0.504435 0.216345 0.256817 0.239395 0.239215 0.240161 0.226388 0.226864 0.225907 0.227150 0.235623 0.221260 0.194624 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 O C C C C C C C C C C C C C C -0.259273 -0.150056 0.324326 0.284129 0.144541 0.179774 -0.159187 -0.159295 -0.151252 -0.155990 -0.009640 -0.028087 -0.005253 -0.001808 0.147072 0.00000 4.35847241e-01 3.81662528e-02 4.13588144e-01 2.21799901e+02 -4.73041307e+00 1.67885835e+02 2.19887968e+00 1.19044748e+01 7.21125094e+01 -7.7167 -6.6199 0.0006 0.0006 0.0007 7.6464 55.2613 98.0711 114.9840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2151 98.0610 114.9703 122.2274 182.1137 198.4554 232.4446 292.2140 328.4898 359.6947 406.0026 426.0521 444.2484 506.5389 518.1165 565.7714 602.0572 619.6169 655.0924 718.1064 743.9777 745.7539 755.6611 788.7827 838.0894 853.9780 883.0531 884.2283 898.1030 948.6518 952.9201 985.4763 987.5364 996.4278 1021.8133 1030.9876 1035.6842 1095.1012 1106.4872 1108.9491 1143.1705 1163.2829 1168.7883 1175.6813 1182.8997 1208.1173 1242.8863 1287.1308 1298.7462 1305.5385 1376.3751 1404.9908 1427.6024 1439.1334 1445.3320 1454.5182 1466.6038 1483.6804 1485.7482 1593.0174 1597.9399 1617.5888 1622.6447 2913.7800 2929.5579 3018.9123 3097.6695 3123.3722 3124.5327 3132.1677 3136.3785 3144.5457 3149.0660 3161.9695 3164.0650 3.4002 3.0124 3.6412 3.5868 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