Gaussian 09 GINC-KIMIK2019 CBGUSER 000141268 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 507.0774543999996 0 1 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23427.inp" -scrdir="/scratch/" chk=000141268.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141268 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 20 20 21 22 22 24 26 27 27 31 31 31 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 22 24 23 27 30 31 30 23 25 26 28 29 30 32 33 34 1.3614 1.3555 1.3553 1.3544 1.3556 1.3507 1.3521 1.3499 1.358 1.3585 1.3616 1.3512 1.3501 1.3497 1.3505 1.3506 1.352 1.4294 1.4197 1.4233 1.4214 1.3641 1.431 1.2244 1.5227 1.5162 1.513 1.5091 1.5147 1.5154 1.0933 1.0941 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 22 23 30 1 1 1 18 18 23 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 8 9 9 9 10 10 24 11 11 11 19 19 29 12 12 12 13 13 14 15 15 15 16 16 17 20 20 21 20 20 20 32 32 33 18 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 24 27 31 18 23 25 23 25 25 3 19 22 19 22 22 5 18 26 18 26 26 7 8 22 8 22 22 10 24 28 24 28 28 19 29 30 29 30 30 13 14 26 14 26 26 16 17 27 17 27 27 21 27 27 32 33 34 33 34 34 115.8791 115.176 115.4942 110.023 108.7093 107.7872 109.9299 107.49 112.8625 107.2744 109.9835 109.9276 108.4528 110.0579 111.0577 107.6294 110.1459 109.8536 108.6737 109.5228 110.9436 107.5104 107.7448 111.2202 107.5479 110.6725 111.9493 106.5571 109.0939 108.8399 108.6889 108.7885 114.5734 109.4377 108.0148 111.9628 107.6537 110.0959 109.5583 107.6958 107.6071 110.5785 107.8168 111.258 111.7091 107.8308 107.4979 111.404 107.5967 111.6117 110.7124 125.9806 109.7581 124.2563 108.1206 110.2475 110.2445 108.7225 108.7221 110.7161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 22 22 22 27 27 27 23 23 23 31 31 30 30 30 1 1 1 18 18 18 25 25 25 1 1 1 18 18 18 23 23 23 4 4 4 5 5 5 18 18 18 9 9 9 10 10 10 24 24 24 11 11 11 19 19 19 30 30 30 11 11 19 19 29 29 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 22 22 22 24 24 24 23 23 23 27 27 27 30 30 31 31 31 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 1 23 25 4 5 26 2 3 22 11 29 30 21 27 32 33 34 2 3 19 2 3 19 2 3 19 6 7 8 6 7 8 6 7 8 9 10 28 9 10 28 9 10 28 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 20 21 20 21 20 21 0.3121 120.0007 -116.7997 58.1425 -59.5359 179.996 -58.0886 58.9403 179.9983 -33.4651 -150.6248 90.0003 0.0113 -179.2077 -179.9537 61.3158 -61.2253 178.5281 60.583 -59.5262 58.0425 -59.9026 179.9881 -61.9458 -179.8909 59.9998 -179.9411 -60.5032 59.4634 -61.3792 58.0588 178.0253 60.0018 179.4398 -60.5937 -175.6923 -59.8789 62.0282 -57.6797 58.1337 -179.9592 62.2835 178.097 -59.9959 177.944 -62.4226 58.1259 62.214 -178.1525 -57.604 -59.6388 59.9947 -179.4568 -177.7976 -57.1973 62.6334 -59.7161 60.8842 -179.2851 60.0007 -179.3989 -59.5682 -30.5804 150.1843 -152.5607 28.204 89.2312 -90.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 18528 NPrTT= 100341 LenC2= 13913 LenP2D= 42608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.65D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00194 0.00395 0.00504 0.00560 0.00617 0.00920 0.01242 0.01291 0.01718 0.02113 0.02168 0.04087 0.05171 0.05415 0.06466 0.07177 0.07275 0.07864 0.08315 0.08468 0.08614 0.08780 0.08843 0.08921 0.08979 0.09045 0.09125 0.09841 0.10386 0.10843 0.11823 0.12249 0.13881 0.15772 0.16007 0.16040 0.17046 0.18502 0.19379 0.19585 0.19955 0.20923 0.21169 0.21434 0.22161 0.23627 0.24287 0.24678 0.24945 0.24960 0.24997 0.25001 0.25025 0.25085 0.25160 0.25192 0.25362 0.25451 0.25986 0.26259 0.27425 0.29174 0.30709 0.30933 0.31251 0.31421 0.31826 0.33182 0.34324 0.34346 0.34414 0.37192 0.39576 0.41292 0.42145 0.47096 0.48718 0.50760 0.51945 0.52499 0.52961 0.53364 0.53805 0.53896 0.54097 0.54630 0.54649 0.54808 0.54844 0.54923 0.54965 0.55118 0.55347 0.59072 0.93631 RFO step: Lambda=-3.77767272D-08. 1 2 3 0.00205487 0.00000180 0.00000000 0.00000132 0.00000001 0.00000001 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 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 A59 A60 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 2.68241 2.68652 2.67833 2.67428 2.66841 2.63869 2.65244 2.63204 2.66490 2.66469 2.69355 2.64764 2.63901 2.64314 2.64844 2.63668 2.65032 2.73248 2.66056 2.64579 2.73658 2.58227 2.82036 2.34849 2.97367 2.97828 2.97053 2.97255 2.96412 2.96078 2.07317 2.08247 2.08226 2.14958 2.10972 2.02173 1.96401 1.88034 1.87136 1.86434 1.86174 2.02475 1.84504 1.97142 1.92387 1.94583 1.88110 1.89454 1.85682 1.96303 1.91757 1.96604 1.89526 1.86455 1.88843 1.90703 1.93912 1.88694 1.89437 1.94627 1.88977 1.89731 1.88372 1.87250 1.88655 2.03004 1.93449 1.87503 1.93965 1.81309 1.93589 1.96128 1.89491 1.89127 1.93535 1.88766 1.94439 1.90888 1.89627 1.88686 1.93125 1.88954 1.94155 1.91700 2.22282 1.91200 2.14785 1.82132 1.91330 1.91005 1.94896 1.94762 1.91997 -0.02573 2.03427 -2.07316 1.06307 -1.03528 -3.11483 -0.67603 1.39861 -2.81514 -0.83832 -2.84724 1.32505 -0.00471 -3.11248 3.11116 1.02154 -1.08560 3.05205 1.04641 -1.06346 0.93798 -1.06765 3.10566 -1.13453 -3.14017 1.03314 3.07555 -1.13329 0.94349 -1.09985 0.97449 3.05128 0.97410 3.04844 -1.15796 -2.92801 -0.88806 1.22574 -0.90377 1.13618 -3.03321 1.22110 -3.02213 -0.90834 -2.96174 -0.84909 1.23675 1.28115 -2.88940 -0.80355 -0.82516 1.28748 -2.90986 -3.12575 -1.01610 1.07559 -1.07507 1.03458 3.12627 1.01869 3.12834 -1.06316 -0.60294 2.57073 -2.76335 0.41032 1.49888 -1.61063 0.00000 -0.00009 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00003 0.00012 0.00005 0.00008 -0.00008 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00006 -0.00003 -0.00005 -0.00009 -0.00006 0.00001 0.00006 0.00001 0.00008 0.00001 -0.00003 0.00007 0.00001 0.00002 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00004 -0.00001 0.00002 -0.00003 -0.00009 -0.00009 0.00018 0.00001 0.00000 0.00005 0.00000 -0.00007 -0.00009 0.00011 -0.00001 0.00001 -0.00002 -0.00005 -0.00005 0.00011 -0.00002 0.00003 0.00007 0.00005 0.00001 -0.00013 0.00001 0.00005 -0.00005 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00003 0.00004 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00005 0.00065 0.00057 0.00064 -0.00057 -0.00053 -0.00051 0.00016 0.00014 0.00005 0.00038 0.00037 0.00036 -0.00004 -0.00004 -0.00017 -0.00016 -0.00020 0.00019 0.00025 0.00033 0.00024 0.00029 0.00037 0.00007 0.00012 0.00020 -0.00002 0.00001 -0.00001 0.00005 0.00007 0.00006 0.00008 0.00010 0.00008 0.00060 0.00063 0.00066 0.00055 0.00057 0.00061 0.00053 0.00055 0.00058 0.00050 0.00044 0.00044 0.00048 0.00042 0.00042 0.00049 0.00043 0.00044 -0.00078 -0.00082 -0.00077 -0.00078 -0.00082 -0.00078 -0.00079 -0.00083 -0.00078 -0.00074 -0.00074 -0.00073 -0.00073 -0.00072 -0.00071 0.00001 -0.00010 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00008 -0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00003 -0.00005 0.00001 0.00001 -0.00008 0.00002 0.00009 -0.00002 0.00006 0.00005 -0.00003 -0.00004 -0.00002 -0.00001 0.00008 0.00000 -0.00007 0.00006 -0.00005 0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00006 -0.00003 0.00000 0.00005 0.00004 0.00001 -0.00006 0.00006 -0.00002 -0.00006 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00008 -0.00001 -0.00008 0.00010 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00065 0.00059 0.00066 -0.00031 -0.00030 -0.00030 -0.00014 -0.00014 -0.00022 0.00048 0.00047 0.00041 0.00001 -0.00009 -0.00023 -0.00025 -0.00022 0.00004 0.00006 0.00013 0.00014 0.00015 0.00022 0.00012 0.00014 0.00020 0.00014 0.00014 0.00008 0.00010 0.00009 0.00004 0.00006 0.00006 0.00001 0.00010 0.00008 0.00007 0.00012 0.00010 0.00010 0.00004 0.00002 0.00002 0.00025 0.00024 0.00025 0.00026 0.00025 0.00026 0.00024 0.00024 0.00024 -0.00094 -0.00099 -0.00093 -0.00087 -0.00093 -0.00086 -0.00090 -0.00095 -0.00089 -0.00158 -0.00167 -0.00158 -0.00167 -0.00159 -0.00169 0.00010 -0.00007 0.00014 0.00003 0.00008 -0.00009 -0.00001 0.00007 0.00002 -0.00006 -0.00004 -0.00004 0.00006 -0.00002 0.00013 -0.00005 -0.00010 -0.00015 -0.00010 -0.00001 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00007 0.00003 0.00002 -0.00003 -0.00002 -0.00008 -0.00017 0.00020 0.00010 -0.00002 0.00011 0.00005 -0.00010 -0.00013 0.00008 -0.00002 0.00009 -0.00002 -0.00012 0.00001 0.00005 0.00000 0.00004 0.00008 0.00000 -0.00004 -0.00008 -0.00002 0.00005 0.00000 0.00001 0.00007 -0.00011 0.00006 0.00000 -0.00007 -0.00001 -0.00006 0.00009 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00016 0.00001 0.00002 0.00012 -0.00002 -0.00012 0.00014 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00130 0.00116 0.00130 -0.00088 -0.00083 -0.00081 0.00002 0.00000 -0.00017 0.00086 0.00084 0.00077 -0.00003 -0.00013 -0.00040 -0.00042 -0.00042 0.00024 0.00031 0.00046 0.00038 0.00045 0.00060 0.00019 0.00026 0.00041 0.00012 0.00014 0.00008 0.00015 0.00017 0.00010 0.00014 0.00016 0.00009 0.00069 0.00070 0.00073 0.00067 0.00068 0.00070 0.00056 0.00057 0.00060 0.00074 0.00068 0.00069 0.00073 0.00067 0.00068 0.00073 0.00067 0.00068 -0.00172 -0.00182 -0.00170 -0.00166 -0.00175 -0.00164 -0.00169 -0.00178 -0.00167 -0.00232 -0.00241 -0.00231 -0.00240 -0.00231 -0.00240 2.68251 2.68645 2.67847 2.67430 2.66849 2.63860 2.65243 2.63210 2.66492 2.66463 2.69351 2.64760 2.63907 2.64312 2.64857 2.63663 2.65022 2.73233 2.66046 2.64578 2.73661 2.58231 2.82040 2.34848 2.97367 2.97832 2.97053 2.97257 2.96418 2.96076 2.07317 2.08246 2.08226 2.14966 2.10975 2.02175 1.96398 1.88033 1.87128 1.86418 1.86193 2.02485 1.84502 1.97153 1.92392 1.94573 1.88097 1.89462 1.85681 1.96312 1.91755 1.96592 1.89527 1.86460 1.88843 1.90706 1.93920 1.88695 1.89433 1.94619 1.88976 1.89735 1.88372 1.87251 1.88662 2.02993 1.93456 1.87503 1.93958 1.81308 1.93584 1.96136 1.89489 1.89130 1.93533 1.88766 1.94437 1.90892 1.89627 1.88687 1.93109 1.88956 1.94158 1.91712 2.22280 1.91188 2.14800 1.82130 1.91331 1.91002 1.94898 1.94762 1.91998 -0.02443 2.03543 -2.07187 1.06220 -1.03611 -3.11565 -0.67601 1.39861 -2.81531 -0.83746 -2.84640 1.32582 -0.00474 -3.11260 3.11076 1.02113 -1.08602 3.05228 1.04672 -1.06301 0.93836 -1.06720 3.10626 -1.13435 -3.13991 1.03355 3.07567 -1.13315 0.94357 -1.09970 0.97466 3.05138 0.97424 3.04860 -1.15787 -2.92731 -0.88735 1.22647 -0.90310 1.13686 -3.03250 1.22167 -3.02156 -0.90774 -2.96099 -0.84841 1.23744 1.28188 -2.88872 -0.80287 -0.82443 1.28816 -2.90917 -3.12747 -1.01792 1.07389 -1.07673 1.03282 3.12463 1.01701 3.12656 -1.06483 -0.60525 2.56833 -2.76566 0.40792 1.49657 -1.61303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.008783 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049299e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 20 20 21 22 22 24 26 27 27 31 31 31 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 22 24 23 27 30 31 30 23 25 26 28 29 30 32 33 34 1.4195 1.4216 1.4173 1.4152 1.4121 1.3963 1.4036 1.3928 1.4102 1.4101 1.4254 1.4011 1.3965 1.3987 1.4015 1.3953 1.4025 1.446 1.4079 1.4001 1.4481 1.3665 1.4925 1.2428 1.5736 1.576 1.5719 1.573 1.5685 1.5668 1.0971 1.102 1.1019 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 A60 22 23 30 1 1 1 18 18 23 2 2 2 3 3 19 4 4 4 5 5 18 6 6 6 7 7 8 9 9 9 10 10 24 11 11 11 19 19 29 12 12 12 13 13 14 15 15 15 16 16 17 20 20 21 20 20 20 32 32 33 18 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 24 27 31 18 23 25 23 25 25 3 19 22 19 22 22 5 18 26 18 26 26 7 8 22 8 22 22 10 24 28 24 28 28 19 29 30 29 30 30 13 14 26 14 26 26 16 17 27 17 27 27 21 27 27 32 33 34 33 34 34 123.162 120.8783 115.8366 112.5297 107.7356 107.221 106.8191 106.6696 116.0094 105.7128 112.9543 110.2297 111.4876 107.779 108.549 106.3882 112.4736 109.8687 112.6458 108.5903 106.8307 108.1993 109.2645 111.1037 108.1138 108.5396 111.513 108.2761 108.7076 107.9293 107.2863 108.0914 116.3125 110.8384 107.4312 111.1338 103.8825 110.9185 112.373 108.5705 108.362 110.8874 108.1551 111.4054 109.3707 108.6481 108.1092 110.6526 108.2628 111.2428 109.8359 127.3583 109.5494 123.063 104.3537 109.6243 109.4376 111.6671 111.5902 110.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 22 22 22 27 27 27 23 23 23 31 31 30 30 30 1 1 1 18 18 18 25 25 25 1 1 1 18 18 18 23 23 23 4 4 4 5 5 5 18 18 18 9 9 9 10 10 10 24 24 24 11 11 11 19 19 19 30 30 30 11 11 19 19 29 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 22 22 22 24 24 24 23 23 23 27 27 27 30 30 31 31 31 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 1 23 25 4 5 26 2 3 22 11 29 30 21 27 32 33 34 2 3 19 2 3 19 2 3 19 6 7 8 6 7 8 6 7 8 9 10 28 9 10 28 9 10 28 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 20 21 20 21 20 -1.4744 116.555 -118.7835 60.9095 -59.3171 -178.4669 -38.7338 80.1346 -161.2957 -48.0321 -163.1349 75.9195 -0.2696 -178.3317 178.2563 58.5302 -62.2004 174.8694 59.955 -60.9319 53.7424 -61.1719 177.9412 -65.004 -179.9184 59.1947 176.2161 -64.933 54.058 -63.0165 55.8344 174.8253 55.8119 174.6627 -66.3463 -167.7626 -50.8819 70.2296 -51.782 65.0986 -173.7899 69.964 -173.1553 -52.0438 -169.695 -48.6494 70.8607 73.4042 -165.5502 -46.04 -47.2782 73.7674 -166.7224 -179.0922 -58.2184 61.6267 -61.597 59.2768 179.1219 58.3668 179.2406 -60.9143 -34.5457 147.2922 -158.3285 23.5095 85.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 507.0774543999996 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526311 0.000000 2.747256 2.183001 0.000000 2.481918 4.919083 4.372335 0.000000 2.480385 4.289061 2.953448 2.187271 0.000000 3.520057 2.645316 4.158004 4.273640 4.902483 0.000000 2.733289 4.147009 4.720469 2.854897 4.289349 2.179779 0.000000 2.745134 3.466540 4.176780 4.362566 5.005935 2.181260 2.179665 0.000000 4.619685 4.709878 4.249314 3.517482 2.708385 5.297170 5.268466 6.393580 0.000000 4.700489 6.150369 5.381998 2.726382 2.705322 6.141235 5.285918 6.799720 2.177453 0.000000 4.443265 2.885916 2.279212 6.503680 5.189346 5.191317 6.217657 4.911653 6.372374 7.655577 0.000000 4.866835 6.072595 6.187542 2.661420 4.157441 4.931835 3.889940 5.918235 3.517177 2.757075 8.322302 0.000000 4.798159 4.612272 5.242251 3.475852 4.171894 3.828129 3.867075 5.449735 2.770828 3.522361 7.168154 2.181185 0.000000 6.117450 6.448243 6.569020 4.162961 4.712356 5.950742 5.576030 7.343170 2.740353 2.735112 8.685066 2.179621 2.181668 0.000000 4.975714 4.796316 4.727160 7.430673 6.936586 5.633421 6.220483 4.167116 8.748135 9.484253 3.522765 9.529736 8.804430 10.580246 0.000000 4.434895 4.788188 3.747751 6.851061 5.834735 6.213207 6.527020 4.915894 7.874176 8.529590 2.722583 9.191112 8.596328 10.054257 2.182925 0.000000 6.038177 5.102992 4.756903 8.443626 7.409795 6.782808 7.680123 5.809400 8.991227 10.030962 2.756423 10.506968 9.527502 11.182585 2.179438 2.180895 0.000000 2.286680 2.779788 2.799095 2.274749 2.255193 2.779726 2.739594 3.583572 2.810152 3.585502 4.846170 3.481754 2.684137 4.210239 6.373533 5.958132 7.093758 0.000000 2.791820 2.276410 2.254746 5.077994 4.487793 3.470786 4.196431 2.672515 6.021149 6.910039 2.272104 6.997838 6.128923 7.863089 2.764943 2.779498 3.568639 3.673776 0.000000 6.240626 3.664345 4.441925 8.274193 7.343661 5.577984 7.191477 5.557048 8.075941 9.588091 2.574967 9.718653 8.235188 10.054567 3.768884 4.293678 2.916415 6.345699 3.542281 0.000000 5.288580 3.184977 4.513690 7.289288 6.971112 3.968318 5.553787 3.724519 7.863758 9.091018 3.493044 8.653099 7.355641 9.388648 3.105387 4.441151 3.734049 5.550686 2.770783 2.307089 0.000000 1.361354 2.358588 2.360278 2.800892 2.787000 2.367607 2.361006 2.377182 4.139973 4.747186 4.062338 4.573581 3.946862 5.596279 5.018537 4.778705 5.957709 1.429369 2.429338 5.524911 4.517215 0.000000 2.345541 1.355544 1.355318 4.171484 3.442560 2.920598 3.714977 2.938588 4.634182 5.694580 2.588201 5.869755 4.855312 6.527975 4.182837 3.852383 4.700607 2.417710 1.423313 4.109613 3.543949 1.522651 0.000000 2.515187 4.078752 3.456257 1.354362 1.355635 4.059540 3.349300 4.533149 2.340423 2.334928 5.697028 2.926221 2.941117 3.724640 7.233348 6.509694 7.935946 1.419747 4.642811 7.516996 6.830974 2.414599 3.479127 0.000000 2.326612 2.919805 3.710585 3.384287 4.120129 1.350676 1.352094 1.349885 5.161289 5.639137 4.965213 4.688905 4.104290 6.008998 5.125259 5.489019 6.450455 2.375819 2.956548 5.839702 4.269445 1.516173 2.532021 3.414987 0.000000 4.024710 4.937772 4.504424 2.348453 2.344716 4.918679 4.385855 5.825788 1.358030 1.358516 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13097 0.86121 1.02835 0.92447 1.42167 1.18905 1.32290 0.46637 0.33725 0.40349 1.13097 0.86122 1.02990 0.90808 1.41459 1.21564 1.30609 0.46887 0.35425 0.40631 1.13099 0.86120 1.03214 0.90492 1.42582 1.21518 1.29332 0.46127 0.35959 0.40224 1.13099 0.86120 1.03178 0.90630 1.40392 1.41295 1.11716 0.45761 0.47772 0.28877 1.13099 0.86120 1.03194 0.90707 1.36236 1.16932 1.40081 0.43959 0.32192 0.46950 1.13099 0.86122 1.03340 0.89698 1.41319 1.17086 1.34867 0.48434 0.32565 0.44028 1.13099 0.86122 1.03346 0.89587 1.21628 1.41441 1.30213 0.35537 0.47700 0.41516 1.13100 0.86120 1.03430 0.89821 1.21670 1.41793 1.29606 0.35014 0.47996 0.40841 1.13099 0.86122 1.03139 0.90911 1.40370 1.41793 1.10815 0.46832 0.48001 0.29039 1.13099 0.86122 1.03151 0.91060 1.28288 1.23368 1.41210 0.39113 0.36418 0.48454 1.13097 0.86123 1.02794 0.92149 1.40439 1.34940 1.18143 0.46318 0.42320 0.33849 1.13099 0.86122 1.03363 0.89633 1.38103 1.41814 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.0774543999996 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665770 0.000000 2.787447 2.263007 0.000000 2.836490 5.067847 4.459429 0.000000 2.838669 4.352187 2.980660 2.263675 0.000000 3.647637 2.834993 4.334601 4.513907 5.140555 0.000000 2.836643 4.335129 4.835483 3.037259 4.483712 2.268066 0.000000 2.782119 3.798266 4.400030 4.663642 5.323575 2.274423 2.263996 0.000000 4.870494 4.401535 4.110917 3.647766 2.736084 5.319368 5.375051 6.528700 0.000000 5.084585 6.025501 5.434310 2.726411 2.836471 6.141064 5.315291 6.980576 2.285659 0.000000 4.838253 3.053964 2.897975 7.126801 5.871252 5.333773 6.544291 5.141674 6.673835 8.262004 0.000000 4.993257 5.590095 5.992828 2.839372 4.319102 4.419455 3.586754 5.665345 3.640462 2.968166 8.393034 0.000000 5.178619 4.202163 5.123318 3.970850 4.399921 3.792414 4.202281 5.643223 2.742252 3.635317 7.179700 2.271446 0.000000 6.427291 6.197316 6.558462 4.291741 4.848619 5.855441 5.604963 7.423407 2.913154 2.684576 8.993944 2.270241 2.263582 0.000000 4.838125 4.835465 4.998022 7.577796 7.255987 5.200974 5.925454 3.735319 8.693652 9.650610 3.651696 9.023411 8.469779 10.395446 0.000000 4.603726 4.903068 4.112779 7.386793 6.473541 6.166150 6.650413 4.856618 8.183133 9.179972 2.816554 9.275432 8.687962 10.373744 2.271894 0.000000 6.193382 5.227300 5.288110 8.899289 8.047953 6.544191 7.648737 5.621642 9.226184 10.560455 2.827127 10.303387 9.347089 11.299576 2.270043 2.267205 0.000000 2.382982 2.771177 2.795579 2.346940 2.346711 2.862899 2.749328 3.664825 2.877647 3.603474 5.224021 3.246620 2.848385 4.279994 6.218765 6.150008 7.240075 0.000000 2.802737 2.352416 2.328684 5.324376 4.695531 3.515940 4.323152 2.848584 5.927938 7.041944 2.365863 6.726866 5.995062 7.825292 2.784214 2.768272 3.625877 3.645617 0.000000 6.356389 3.716892 4.930930 8.516029 7.743136 5.248234 7.076301 5.445969 8.010238 9.724115 2.654546 9.120411 7.663661 9.794311 3.847159 4.426317 3.011314 6.366337 3.630765 0.000000 5.050890 2.993309 4.611481 7.062714 6.885294 3.218825 5.061794 3.414015 7.274998 8.634058 3.576732 7.492345 6.370899 8.568862 3.259535 4.598034 3.930906 5.071471 2.821058 2.339375 0.000000 1.419471 2.458537 2.418059 3.023689 3.012509 2.453241 2.420905 2.456379 4.214431 4.891271 4.396103 4.382195 4.085153 5.686683 4.829451 4.899153 6.036400 1.445967 2.416236 5.539378 4.127208 0.000000 2.419086 1.421648 1.417313 4.377987 3.606026 3.048468 3.856907 3.149534 4.539420 5.777973 2.868182 5.603679 4.736248 6.503792 4.169957 3.963705 4.853483 2.425653 1.400089 4.231388 3.378252 1.573599 0.000000 2.763356 4.029619 3.418861 1.415165 1.412062 4.159676 3.424375 4.698287 2.425214 2.403465 6.185247 2.977475 3.221354 3.849534 7.254746 6.909747 8.273326 1.407906 4.699805 7.632332 6.438271 2.510020 3.518781 0.000000 2.413182 3.128277 3.863610 3.642815 4.381643 1.396335 1.403611 1.392814 5.253991 5.738236 5.216733 4.360389 4.265782 6.038533 4.759950 5.513157 6.337041 2.425312 3.031032 5.681275 3.732825 1.576040 2.671183 3.535744 0.000000 4.307088 4.694170 4.425113 2.446585 2.424905 4.878198 4.422926 5.936240 1.410206 1.410094 7.130827 2.451297 2.455201 2.426965 8.572357 8.250590 9.441289 2.394742 5.918996 8.409213 7.307428 3.796578 4.600602 1.571936 4.630674 0.000000 4.238881 2.828044 3.132249 6.719540 5.899982 4.406245 5.612440 3.926943 6.864913 8.241611 1.425365 7.943704 6.926524 8.868771 2.444424 2.448063 2.433158 4.871410 1.448134 2.398931 2.474635 3.777961 2.477589 5.977396 4.247677 7.063693 0.000000 5.089546 5.026447 5.406586 3.170708 3.863488 4.563105 4.270688 6.036444 2.414287 2.416670 7.838664 1.401070 1.396506 1.398690 9.033625 9.074490 10.028041 2.938080 6.506217 8.661636 7.329160 4.314230 5.224548 2.671597 4.653356 1.573005 7.607037 0.000000 4.816021 4.334005 4.236444 7.557551 6.824333 5.469338 6.352962 4.371927 8.177487 9.345925 2.414845 9.073855 8.297743 10.185611 1.401496 1.395269 1.402491 6.019991 2.376428 3.219261 3.374157 4.746974 3.705637 7.014881 5.083320 8.263721 1.568543 8.876019 0.000000 5.138052 2.884671 4.147802 7.348292 6.789293 4.058141 5.765954 4.080716 7.277675 8.787557 2.469175 8.050164 6.816049 8.949188 2.982846 3.832705 2.992522 5.294063 2.484363 1.366478 1.242766 4.335054 3.187733 6.586405 4.369997 7.486975 1.566777 7.728804 2.604991 0.000000 7.481168 4.583094 6.175794 9.445342 8.849025 5.693257 7.741887 6.199199 8.796757 10.569732 4.113805 9.668400 8.083658 10.286782 4.902340 5.832086 4.205059 7.231750 4.880411 1.492470 2.793726 6.516668 5.356653 8.569146 6.404521 9.199211 3.795636 9.226675 4.543032 2.423287 0.000000 8.343780 5.360453 6.795994 10.331235 9.568223 6.730395 8.773444 7.226973 9.449814 11.327357 4.491543 10.583524 8.900773 11.061596 5.610253 6.308523 4.498286 8.086994 5.671476 2.059819 3.848235 7.412552 6.143098 9.384550 7.420369 9.969230 4.454135 10.053474 5.094410 3.290097 1.097072 0.000000 7.712236 5.159026 6.766745 9.758812 9.365860 5.780536 7.768629 6.078658 9.462526 11.098562 4.738922 9.983072 8.554733 10.797090 4.675313 5.985688 4.255195 7.643928 5.156943 2.132275 2.758036 6.808249 5.800108 9.012590 6.473863 9.728811 4.134707 9.684831 4.615462 2.701734 1.101993 1.819530 0.000000 7.400478 4.220261 6.086803 9.083462 8.569951 5.224599 7.398666 6.126562 8.222970 10.038635 4.465794 9.018772 7.319948 9.525985 5.504089 6.431067 5.065202 6.815766 5.018131 2.129825 2.807272 6.283934 5.225644 8.167947 6.122521 8.643481 4.164974 8.537339 5.178266 2.725018 1.101886 1.818612 1.805382 0.000000 0.2793157 0.0794880 0.0776909 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= 296 296 296 296 296 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 18528 NPrTT= 100341 LenC2= 13855 LenP2D= 42191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.38D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 296 296 296 297 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2378.06861736033 -2377.79243302348 0.276184336851 -2378.46260825895 -0.670175235473 -2377.98042365441 0.482184604544 -2378.60949083380 -0.629067179389 -2378.66755980743 -0.058068973632 -2378.67279659032 -0.005236782891 -2378.67322478445 -0.000428194129 -2378.67323659412 -0.000011809670 -2378.67332066091 -0.000084066785 -2378.67332130401 -0.000000643107 -2378.67331940524 0.000001898769 -2378.67332253295 -0.000003127707 -2378.67332272074 -0.000000187792 -2378.67332272424 -0.000000003502 -2378.67332272437 -0.000000000127 -2378.67332272432 0.000000000047 -2378.67332272 17 2.372493389248e+03 -1.386750162438e+04 5.001491934934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 939524096 MDV= 939318931 LenX= 939318931 LenY= 939218634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.94632850e-01 6.96811429e-01 9.07527126e-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 34 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.011424679 -0.037495432 -0.030714041 -0.000072667 0.041683035 0.032061992 0.028243637 -0.037136978 0.024085277 0.021054854 -0.004298061 -0.045305010 -0.009018506 -0.045274481 0.017056126 -0.000922323 0.038156816 0.025899708 0.037884376 -0.002723734 -0.023766054 -0.034246014 -0.006289901 -0.025969397 -0.016233679 0.003173432 0.044891361 0.029213165 -0.033767501 -0.012573620 -0.009849436 -0.022202882 0.045303769 0.015330239 -0.000816746 -0.044816190 -0.028805044 0.034590220 0.009520042 0.033489885 -0.000246260 0.028910778 -0.007280572 0.022496585 -0.040488802 0.019088972 -0.039988236 -0.005448526 -0.037818408 -0.002283243 0.027130658 0.006484269 0.012653157 0.016809943 0.018555397 -0.002943611 -0.023103198 0.005862503 -0.022397143 0.002878767 0.003594832 0.021719167 -0.018453216 0.001866573 0.011286126 0.005258355 -0.024600775 -0.008926162 -0.020284030 -0.022234195 0.018913742 0.006047206 -0.001461169 0.003542667 -0.000925709 -0.006153969 0.010002891 0.000331804 -0.001220589 0.017398391 -0.012116565 0.000546184 0.003278425 -0.002127614 0.008570687 -0.001985286 -0.004103895 -0.005476119 0.004196507 0.017281775 -0.013739413 0.020915254 0.010816963 -0.000262028 -0.005481818 0.003473448 -0.002029530 0.004380679 -0.005310166 0.003063542 0.005870380 -0.002251941 0.045305010 0.021133521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2378.74405513174 -2378.74408583310 -0.000030701356 -2378.74408516770 0.000000665401 -2378.74408607948 -0.000000911781 -2378.74408610516 -0.000000025676 -2378.74408614119 -0.000000036039 -2378.74408614173 -0.000000000536 -2378.74408614184 -0.000000000108 -2378.74408614 8 2.369297498238e+03 -1.369106776645e+04 4.916021739024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 939524096 MDV= 939318931 LenX= 939318931 LenY= 939218634 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.358986 -24.353988 -24.352984 -24.352148 -24.352088 -24.351483 -24.351413 -24.351294 -24.351055 -24.349615 -24.349518 -24.349403 -24.348867 -24.346610 -24.346422 -24.342486 -24.340181 -18.903870 -18.897139 -18.867722 -18.824100 -10.210447 -10.209631 -10.205926 -10.202752 -10.200595 -10.164318 -10.162675 -10.144778 -10.095242 -9.991215 -1.248891 -1.245644 -1.241989 -1.227560 -1.221240 -1.206645 -1.194369 -1.177832 -1.169503 -1.165603 -1.165549 -1.162630 -1.162129 -1.161362 -1.159667 -1.155346 -1.154127 -1.080239 -1.078009 -1.069107 -0.997452 -0.837975 -0.806114 -0.775071 -0.724040 -0.712078 -0.705328 -0.666859 -0.647545 -0.629653 -0.615423 -0.609257 -0.596391 -0.592828 -0.588011 -0.584366 -0.579767 -0.573283 -0.570550 -0.560208 -0.556520 -0.554922 -0.554410 -0.549516 -0.543652 -0.540147 -0.532932 -0.530166 -0.474324 -0.473386 -0.467741 -0.453854 -0.448320 -0.439507 -0.437601 -0.436627 -0.435933 -0.434768 -0.432760 -0.431349 -0.430595 -0.430093 -0.427208 -0.422789 -0.421097 -0.417231 -0.414621 -0.414540 -0.413114 -0.411643 -0.408160 -0.405280 -0.404546 -0.403914 -0.402021 -0.396429 -0.394675 -0.393964 -0.392093 -0.391610 -0.389188 -0.387356 -0.386807 -0.385521 -0.384827 -0.382470 -0.376241 -0.365032 -0.359789 -0.351003 -0.343215 -0.312489 -0.289030 -0.124165 -0.097040 -0.082834 -0.070926 -0.057106 -0.050012 -0.016769 -0.013952 -0.007219 -0.001349 0.000563 0.002992 0.008550 0.009144 0.013447 0.029630 0.044622 0.049628 0.051319 0.056850 0.058250 0.083060 0.091200 0.093919 0.106891 0.111232 0.124390 0.128357 0.138101 0.142997 0.156677 0.163073 0.180778 0.188897 0.198602 0.200156 0.209942 0.216608 0.226123 0.229015 0.240330 0.241714 0.251493 0.257751 0.266012 0.269954 0.280616 0.285015 0.290634 0.306192 0.329577 0.330435 0.346927 0.365748 0.378678 0.379125 0.386666 0.401668 0.404743 0.426235 0.429759 0.440641 0.450200 0.478061 0.483339 0.506490 0.545483 0.567739 0.602800 0.617263 0.634334 0.653635 0.664757 0.674693 0.689018 0.692883 0.703313 0.711598 0.717522 0.723584 0.728083 0.739656 0.740586 0.751331 0.753239 0.761897 0.765326 0.777307 0.782994 0.804712 0.806235 0.812883 0.814833 0.831611 0.840747 0.855174 0.879349 0.887296 0.896126 0.907123 0.912754 0.923715 0.932504 0.939595 0.945264 0.966593 0.969886 0.976928 0.983301 0.984208 0.996515 1.000260 1.010223 1.013864 1.028215 1.030833 1.038923 1.044555 1.048290 1.054115 1.063256 1.069384 1.085949 1.087866 1.096041 1.097090 1.108785 1.116640 1.120252 1.126863 1.145162 1.170098 1.179352 1.201789 1.204318 1.224963 1.233239 1.275746 1.298372 1.308294 1.617719 1.688987 1.704511 1.712721 1.791483 1.811527 1.840632 1.845533 1.861281 1.875172 1.884254 1.908242 1.936581 1.970329 1.976874 2.020780 2.065903 2.113191 2.128140 2.149468 2.186232 22.136353 22.183200 22.224930 22.291570 22.338948 22.373695 22.381200 22.412903 22.439999 22.472611 41.445406 41.488157 41.496364 41.508828 52.866177 52.871448 52.886031 52.891953 52.893907 52.899417 52.916176 52.925945 52.932757 52.942830 52.952608 52.955651 52.978494 52.991092 53.006275 53.011600 53.015879 37.166132 37.166280 37.166312 37.166207 37.166306 37.166535 37.166548 37.166107 37.166083 37.166172 37.166338 37.166295 37.166167 37.166103 37.166074 37.166057 37.166514 29.113546 29.113404 29.115411 29.116373 15.964965 15.964653 15.964233 15.964530 15.963761 15.960282 15.959751 15.959860 15.955822 15.958175 3.205781 3.226830 3.254600 3.230439 3.274782 3.494052 3.621569 3.553004 3.795813 3.853186 3.860632 3.862823 3.858614 3.858593 3.888726 3.877159 3.911834 2.854022 2.829586 2.703751 2.841016 2.196720 2.199641 2.346067 1.916151 2.488671 2.449667 2.651899 2.509825 2.813099 2.401551 2.211547 2.386291 2.449882 2.295023 2.568495 2.555940 2.736013 2.612758 2.790387 2.785036 2.768990 2.772737 2.731701 2.625338 2.680459 2.988151 2.195859 1.753067 2.708490 2.353422 2.580388 2.986756 3.034915 2.640511 3.121364 2.880871 2.996270 3.109462 3.114393 2.950425 3.142785 2.953601 3.184671 2.698920 3.226786 3.213240 3.039794 3.133091 3.136685 3.009695 3.204778 3.215941 3.246521 3.312672 3.018723 3.467624 3.278927 3.340375 3.279033 3.234458 3.462605 3.441979 3.371074 3.321673 3.216197 3.033779 2.645137 3.141035 2.728701 2.908698 2.344557 2.578952 2.574810 3.181113 3.295594 3.340281 3.254816 3.409923 3.367641 3.362106 3.947393 3.966960 3.436337 4.180317 3.881027 3.796421 3.699498 3.766942 3.761244 3.788389 3.469875 2.860753 2.488795 3.109850 3.249068 2.829094 3.432921 2.825671 3.147280 3.131997 1.281749 1.431915 3.264477 3.331658 2.434447 1.425279 1.928311 1.693765 1.707170 1.658351 2.029410 1.897928 1.763310 2.050191 1.909118 1.996455 1.877813 1.970064 1.870441 1.972372 1.876437 1.954418 2.013172 1.932673 2.126641 2.068628 1.830593 2.213222 1.848443 1.929908 1.904676 2.222917 2.287728 2.125080 2.643497 2.594630 2.326820 2.410596 2.712538 2.822266 2.567933 2.663243 2.779808 2.681585 2.961012 2.996357 2.951853 3.026847 3.133478 2.900732 3.006567 3.097658 3.169256 3.088135 3.183071 3.111451 3.129223 3.144714 3.069342 3.177374 3.159091 3.300587 3.213379 3.025117 3.202404 3.138111 3.254744 3.111465 3.254000 3.254816 3.180772 3.363824 3.215468 3.244275 3.386094 3.296503 3.290300 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13104 0.86118 1.03242 0.92920 1.41558 1.19619 1.28965 0.47660 0.36854 0.40536 1.13104 0.86119 1.03249 0.91961 1.41388 1.23893 1.25058 0.48251 0.40100 0.40042 1.13105 0.86118 1.03472 0.91379 1.40046 1.17829 1.32378 0.46869 0.36743 0.43513 1.13105 0.86117 1.03447 0.91586 1.37484 1.41388 1.11336 0.46272 0.48728 0.32440 1.13105 0.86117 1.03452 0.91701 1.39776 1.10904 1.39542 0.47278 0.32247 0.47801 1.13105 0.86117 1.03614 0.90888 1.40912 1.17901 1.31603 0.48678 0.35319 0.43789 1.13105 0.86118 1.03562 0.90860 1.19651 1.40864 1.29929 0.37051 0.48191 0.42949 1.13105 0.86117 1.03652 0.90839 1.20106 1.41501 1.28844 0.36549 0.48482 0.41897 1.13105 0.86119 1.03372 0.91885 1.38658 1.41061 1.10485 0.47603 0.47901 0.32038 1.13105 0.86119 1.03379 0.91864 1.18512 1.31383 1.40316 0.36300 0.42720 0.48784 1.13104 0.86120 1.03144 0.92715 1.41004 1.32477 1.16697 0.48467 0.42554 0.35862 1.13105 0.86118 1.03601 0.90772 1.40273 1.39405 1.10745 0.48899 0.47781 0.32176 1.13105 0.86118 1.03592 0.90878 1.25054 1.28992 1.36382 0.39859 0.41758 0.46610 1.13105 0.86118 1.03594 0.90897 1.17082 1.40532 1.32815 0.35712 0.48061 0.44527 1.13105 0.86118 1.03556 0.90762 1.41393 1.33551 1.15501 0.49133 0.45192 0.34323 1.13105 0.86118 1.03603 0.90803 1.40389 1.10107 1.40045 0.48124 0.31392 0.47940 1.13105 0.86119 1.03529 0.90725 1.13385 1.41133 1.36021 0.33265 0.49466 0.45938 1.13227 0.85934 0.93702 0.90790 0.98792 1.21184 1.25820 0.15530 0.39380 0.42877 1.13230 0.85930 0.94194 0.90530 0.93808 1.33581 1.17901 0.10156 0.47105 0.38170 1.13241 0.85924 0.95702 0.88468 1.15774 1.11966 1.13594 0.34878 0.30864 0.31380 1.13258 0.85904 0.98412 0.85964 1.08496 1.16582 1.11006 0.35204 0.28725 0.33762 1.17466 0.81368 0.77616 0.51955 0.79806 0.79544 0.81401 0.02648 0.05169 0.04911 1.17477 0.81384 0.80660 0.31391 0.83708 0.71531 0.78318 0.04498 0.06535 0.08339 1.17478 0.81394 0.81054 0.30358 0.82291 0.73568 0.77749 0.06439 0.07928 0.05662 1.17481 0.81388 0.81937 0.26951 0.71361 0.81906 0.76817 0.07109 0.08248 0.07821 1.17468 0.81376 0.79165 0.44529 0.77819 0.86230 0.74401 0.05985 0.06559 0.06239 1.17465 0.81366 0.77627 0.50836 0.77897 0.89346 0.73728 0.00743 0.07696 0.02925 1.17482 0.81394 0.82522 0.25559 0.72384 0.86756 0.71025 0.07394 0.08749 0.07451 1.17483 0.81379 0.81874 0.28069 0.78976 0.73804 0.76818 0.08471 0.07889 0.08504 1.17453 0.81408 0.80351 0.21905 0.78884 0.88695 0.79766 0.12408 0.04844 0.11411 1.17438 0.81430 0.75554 0.68556 0.96275 0.69529 0.96797 0.18584 0.06301 0.18491 0.51080 0.23508 0.50796 0.23556 0.50794 0.23410 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 34 F F F F F F F F F F F F F F F F F O O O O C C C C C C C C C C H H H -0.105756 -0.131660 -0.114523 -0.119033 -0.119232 -0.119246 -0.122795 -0.110921 -0.122277 -0.124820 -0.121447 -0.128745 -0.123490 -0.124439 -0.126338 -0.116265 -0.126868 -0.272362 -0.246043 -0.217921 -0.173143 0.181177 0.361596 0.360804 0.389805 0.202282 0.203713 0.392845 0.367343 0.228758 -0.489556 0.254117 0.256481 0.257957 0.00000 -1.33194183e+00 1.11840732e+00 8.36191371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3855 2.8427 2.1254 4.9051 -161.5740 -170.7453 -172.1407 -14.1739 -10.5393 8.6178 6.5794 -2.5920 -3.9874 -14.1739 -10.5393 8.6178 -70.1478 24.0061 2.2252 -24.6875 82.6073 42.6023 -10.5873 19.3110 16.9501 -37.4396 -10798.5670 -1880.6253 -1671.2778 -433.1089 -279.2667 -120.5049 -49.8996 -85.0852 -58.7586 -2002.3542 -2054.9458 -556.0130 140.3961 -105.9802 -91.6588 0 -2378.7440861 8.264E-9 2.107E-5 4.8916006,-1.9270938,-2.9645069,-10.5379504,-7.8357282,6.407107 C01 [X(C10H3F17O4)] -1.3319418 1.1184073 0.8361914 @ 0.000006509 0.000003978 0.000002829 0.000003744 -0.000073410 -0.000049281 -0.000006001 0.000005051 -0.000005188 -0.000000435 -0.000004977 0.000006998 -0.000004208 0.000017386 -0.000015409 -0.000000203 -0.000000587 0.000002707 -0.000004495 -0.000006647 0.000001358 -0.000014812 0.000012551 -0.000021534 -0.000000523 -0.000011606 0.000006494 -0.000002199 0.000002391 0.000007072 -0.000003819 -0.000000484 0.000010430 -0.000001887 -0.000002068 0.000006736 -0.000009741 0.000016281 0.000012765 -0.000000462 0.000000366 0.000004742 -0.000001690 0.000031288 -0.000034082 0.000000845 0.000018747 -0.000005348 0.000013309 -0.000004388 -0.000013008 -0.000003534 -0.000019857 0.000007474 -0.000033859 -0.000009270 0.000024217 -0.000017886 0.000023717 0.000013721 -0.000003701 -0.000005724 0.000023051 0.000006153 0.000016216 -0.000024465 0.000004258 0.000076509 0.000070192 -0.000000445 -0.000002749 -0.000004800 0.000018205 -0.000006200 0.000027770 0.000003134 0.000015846 -0.000021195 0.000039051 -0.000001927 -0.000048881 0.000008726 -0.000028492 -0.000019396 -0.000020433 -0.000043281 0.000058930 0.000020086 0.000013570 -0.000033151 -0.000000039 -0.000040748 0.000003069 0.000001398 -0.000001007 0.000000787 0.000004192 0.000006169 0.000002439 0.000000762 0.000003356 0.000001956 507.0774543999996 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000141268 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H3F17O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 507.0774543999996 0 1 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9387.inp" -scrdir="/scratch/" chk=000141268-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 000141268 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000138 0.000050 0.127271 0.029081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.617473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4027.0043202311 316 756 316 124 124 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 34 34 34 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 0 507.0774543999996 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665770 0.000000 2.787447 2.263007 0.000000 2.836489 5.067846 4.459429 0.000000 2.838669 4.352187 2.980660 2.263675 0.000000 3.647637 2.834993 4.334602 4.513907 5.140556 0.000000 2.836642 4.335128 4.835483 3.037259 4.483712 2.268066 0.000000 2.782120 3.798265 4.400030 4.663643 5.323575 2.274422 2.263996 0.000000 4.870494 4.401534 4.110917 3.647767 2.736084 5.319368 5.375051 6.528700 0.000000 5.084585 6.025501 5.434310 2.726411 2.836470 6.141064 5.315291 6.980576 2.285659 0.000000 4.838254 3.053965 2.897975 7.126801 5.871252 5.333774 6.544291 5.141674 6.673835 8.262004 0.000000 4.993258 5.590095 5.992829 2.839373 4.319102 4.419456 3.586754 5.665346 3.640462 2.968166 8.393035 0.000000 5.178619 4.202163 5.123319 3.970850 4.399921 3.792414 4.202281 5.643223 2.742252 3.635317 7.179701 2.271447 0.000000 6.427292 6.197316 6.558463 4.291742 4.848619 5.855442 5.604963 7.423408 2.913154 2.684576 8.993944 2.270242 2.263582 0.000000 4.838125 4.835465 4.998022 7.577795 7.255987 5.200973 5.925453 3.735319 8.693651 9.650610 3.651696 9.023411 8.469779 10.395445 0.000000 4.603726 4.903068 4.112779 7.386792 6.473541 6.166150 6.650412 4.856618 8.183133 9.179972 2.816554 9.275433 8.687963 10.373745 2.271894 0.000000 6.193383 5.227301 5.288110 8.899290 8.047954 6.544192 7.648737 5.621642 9.226185 10.560455 2.827127 10.303388 9.347090 11.299577 2.270044 2.267205 0.000000 2.382982 2.771176 2.795579 2.346941 2.346711 2.862899 2.749327 3.664825 2.877647 3.603474 5.224021 3.246621 2.848386 4.279994 6.218764 6.150008 7.240075 0.000000 2.802736 2.352416 2.328684 5.324375 4.695531 3.515940 4.323151 2.848584 5.927937 7.041944 2.365863 6.726866 5.995062 7.825292 2.784213 2.768272 3.625878 3.645616 0.000000 6.356389 3.716892 4.930930 8.516028 7.743136 5.248233 7.076300 5.445968 8.010238 9.724115 2.654547 9.120412 7.663661 9.794311 3.847158 4.426317 3.011315 6.366336 3.630765 0.000000 5.050890 2.993309 4.611481 7.062713 6.885294 3.218825 5.061794 3.414014 7.274998 8.634058 3.576732 7.492346 6.370899 8.568863 3.259534 4.598034 3.930907 5.071470 2.821058 2.339375 0.000000 1.419472 2.458536 2.418059 3.023689 3.012509 2.453241 2.420905 2.456379 4.214431 4.891271 4.396103 4.382195 4.085153 5.686683 4.829451 4.899153 6.036400 1.445966 2.416235 5.539377 4.127208 0.000000 2.419087 1.421648 1.417314 4.377987 3.606027 3.048469 3.856907 3.149535 4.539421 5.777974 2.868182 5.603680 4.736249 6.503793 4.169956 3.963705 4.853483 2.425654 1.400088 4.231388 3.378252 1.573599 0.000000 2.763356 4.029618 3.418861 1.415165 1.412062 4.159675 3.424375 4.698287 2.425215 2.403465 6.185247 2.977475 3.221354 3.849534 7.254745 6.909747 8.273326 1.407906 4.699804 7.632331 6.438271 2.510020 3.518781 0.000000 2.413182 3.128276 3.863610 3.642815 4.381643 1.396335 1.403611 1.392814 5.253991 5.738236 5.216733 4.360390 4.265782 6.038533 4.759950 5.513157 6.337041 2.425311 3.031032 5.681274 3.732825 1.576040 2.671183 3.535743 0.000000 4.307089 4.694170 4.425113 2.446585 2.424905 4.878199 4.422926 5.936241 1.410207 1.410095 7.130827 2.451297 2.455201 2.426965 8.572357 8.250591 9.441290 2.394743 5.918996 8.409213 7.307428 3.796578 4.600603 1.571937 4.630674 0.000000 4.238882 2.828044 3.132250 6.719541 5.899983 4.406246 5.612439 3.926944 6.864913 8.241611 1.425365 7.943704 6.926525 8.868771 2.444424 2.448063 2.433158 4.871410 1.448135 2.398930 2.474635 3.777961 2.477589 5.977396 4.247677 7.063693 0.000000 5.089546 5.026447 5.406586 3.170708 3.863487 4.563105 4.270689 6.036445 2.414286 2.416670 7.838664 1.401071 1.396506 1.398690 9.033624 9.074490 10.028042 2.938080 6.506216 8.661635 7.329161 4.314230 5.224548 2.671597 4.653356 1.573004 7.607037 0.000000 4.816021 4.334005 4.236444 7.557550 6.824333 5.469337 6.352961 4.371927 8.177487 9.345925 2.414845 9.073855 8.297743 10.185610 1.401496 1.395268 1.402491 6.019991 2.376428 3.219261 3.374157 4.746973 3.705636 7.014880 5.083320 8.263721 1.568543 8.876018 0.000000 5.138053 2.884671 4.147802 7.348292 6.789294 4.058142 5.765953 4.080717 7.277675 8.787558 2.469175 8.050165 6.816050 8.949188 2.982846 3.832705 2.992522 5.294063 2.484364 1.366478 1.242767 4.335054 3.187733 6.586405 4.369997 7.486976 1.566776 7.728805 2.604991 0.000000 7.481169 4.583095 6.175795 9.445343 8.849026 5.693257 7.741887 6.199200 8.796757 10.569733 4.113806 9.668401 8.083659 10.286782 4.902340 5.832086 4.205059 7.231750 4.880412 1.492470 2.793727 6.516668 5.356654 8.569147 6.404521 9.199211 3.795636 9.226676 4.543033 2.423288 0.000000 8.343781 5.360453 6.795994 10.331235 9.568224 6.730395 8.773443 7.226973 9.449814 11.327357 4.491543 10.583525 8.900773 11.061596 5.610253 6.308524 4.498287 8.086994 5.671477 2.059819 3.848235 7.412552 6.143098 9.384550 7.420369 9.969231 4.454135 10.053475 5.094410 3.290097 1.097072 0.000000 7.712236 5.159025 6.766745 9.758812 9.365860 5.780535 7.768628 6.078657 9.462526 11.098562 4.738922 9.983072 8.554733 10.797090 4.675312 5.985687 4.255195 7.643927 5.156943 2.132275 2.758035 6.808248 5.800107 9.012589 6.473862 9.728811 4.134706 9.684831 4.615462 2.701733 1.101993 1.819531 0.000000 7.400478 4.220261 6.086803 9.083462 8.569951 5.224599 7.398666 6.126562 8.222969 10.038635 4.465794 9.018772 7.319947 9.525985 5.504088 6.431067 5.065202 6.815765 5.018131 2.129825 2.807272 6.283933 5.225643 8.167946 6.122521 8.643481 4.164973 8.537339 5.178266 2.725017 1.101887 1.818612 1.805382 0.000000 C10H3F17O4 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 0 507.0774543999996 AuxInfo=1/0/N:31,30,27,26,22,29,28,25,24,23,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19,18/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:2.3,28.1/rA:34FFFFFFFFFFFFFFFFFOOOO1CCCCCCCCC3CHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s18;s2s3s19s22;s4s5s18;s6s7s8s22;s9s10s24;s11s19;s12s13s14s26;s15s16s17s27;s20s21s27;s20;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793157 0.0794880 0.0776908 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= 18528 NPrTT= 100341 LenC2= 13855 LenP2D= 42191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.38D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 294 295 295 296 296 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2378.05684536863 -2377.54121816871 0.515627199919 -2378.50416869446 -0.962950525751 -2378.11684549221 0.387323202251 -2378.67260889864 -0.555763406431 -2378.73815400818 -0.065545109547 -2378.74320853204 -0.005054523851 -2378.74390484769 -0.000696315651 -2378.74392372364 -0.000018875952 -2378.74393541455 -0.000011690916 -2378.74406350742 -0.000128092870 -2378.74406497112 -0.000001463692 -2378.74406416368 0.000000807439 -2378.74406532692 -0.000001163241 -2378.74406544504 -0.000000118121 -2378.74406544676 -0.000000001716 -2378.74406544700 -0.000000000245 -2378.74406544722 -0.000000000224 -2378.74406545 18 2.369297669585e+03 -1.369106757544e+04 4.916021520180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322486 IEndB= 322486 NGot= 939524096 MDV= 939318423 LenX= 939318423 LenY= 939218126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 1.34D+02 4.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 8.30D+01 2.41D+00. 102 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 4.64D-01 6.57D-02. 102 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 8.16D-04 2.74D-03. 100 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 3.41D-07 3.71D-05. 38 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 5.99D-11 7.60D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.89D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.062 11.120 126.737 -3.929 -1.165 118.094 220.520 16.572 213.652 -23.169 -3.905 228.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4873S 2017-07-14T22:49:56.000+02:00 -24.35897 -24.35399 -24.35299 -24.35216 -24.35209 -24.35148 -24.35142 -24.35132 -24.35108 -24.34965 -24.34951 -24.34940 -24.34887 -24.34661 -24.34643 -24.34247 -24.34016 -18.90386 -18.89715 -18.86770 -18.82405 -10.21045 -10.20964 -10.20593 -10.20275 -10.20060 -10.16432 -10.16267 -10.14478 -10.09522 -9.99120 -1.24889 -1.24566 -1.24199 -1.22756 -1.22124 -1.20664 -1.19437 -1.17782 -1.16951 -1.16562 -1.16555 -1.16265 -1.16213 -1.16136 -1.15967 -1.15535 -1.15413 -1.08024 -1.07800 -1.06910 -0.99743 -0.83798 -0.80611 -0.77507 -0.72403 -0.71208 -0.70533 -0.66686 -0.64754 -0.62966 -0.61543 -0.60926 -0.59639 -0.59283 -0.58801 -0.58437 -0.57977 -0.57329 -0.57055 -0.56022 -0.55652 -0.55493 -0.55441 -0.54952 -0.54364 -0.54015 -0.53293 -0.53016 -0.47431 -0.47338 -0.46773 -0.45384 -0.44832 -0.43951 -0.43760 -0.43664 -0.43593 -0.43477 -0.43277 -0.43135 -0.43060 -0.43010 -0.42721 -0.42279 -0.42109 -0.41724 -0.41462 -0.41454 -0.41312 -0.41165 -0.40817 -0.40528 -0.40455 -0.40392 -0.40202 -0.39643 -0.39468 -0.39397 -0.39209 -0.39161 -0.38919 -0.38737 -0.38681 -0.38552 -0.38483 -0.38247 -0.37624 -0.36503 -0.35979 -0.35100 -0.34321 -0.31247 -0.28899 -0.12416 -0.09704 -0.08284 -0.07093 -0.05711 -0.05001 -0.01677 -0.01395 -0.00722 -0.00136 0.00056 0.00298 0.00855 0.00914 0.01344 0.02962 0.04462 0.04962 0.05131 0.05685 0.05825 0.08306 0.09119 0.09392 0.10689 0.11123 0.12439 0.12835 0.13811 0.14301 0.15667 0.16308 0.18080 0.18888 0.19856 0.20016 0.20993 0.21660 0.22610 0.22900 0.24034 0.24171 0.25146 0.25775 0.26600 0.26991 0.28059 0.28497 0.29063 0.30618 0.32959 0.33041 0.34681 0.36575 0.37866 0.37915 0.38667 0.40161 0.40474 0.42623 0.42974 0.44067 0.45020 0.47805 0.48338 0.50654 0.54551 0.56773 0.60281 0.61726 0.63434 0.65364 0.66473 0.67468 0.68901 0.69289 0.70332 0.71160 0.71752 0.72359 0.72808 0.73965 0.74058 0.75135 0.75324 0.76191 0.76534 0.77726 0.78298 0.80471 0.80621 0.81288 0.81484 0.83161 0.84074 0.85518 0.87934 0.88727 0.89613 0.90712 0.91274 0.92368 0.93248 0.93962 0.94525 0.96660 0.96987 0.97692 0.98330 0.98425 0.99648 1.00023 1.01021 1.01387 1.02823 1.03080 1.03894 1.04457 1.04830 1.05410 1.06325 1.06939 1.08596 1.08786 1.09603 1.09705 1.10879 1.11662 1.12023 1.12686 1.14515 1.17009 1.17928 1.20177 1.20434 1.22496 1.23325 1.27574 1.29836 1.30827 1.61773 1.68900 1.70454 1.71275 1.79148 1.81147 1.84064 1.84550 1.86124 1.87517 1.88422 1.90823 1.93652 1.97033 1.97690 2.02075 2.06585 2.11315 2.12809 2.14940 2.18623 22.13635 22.18320 22.22493 22.29157 22.33894 22.37370 22.38120 22.41291 22.44001 22.47262 41.44543 41.48816 41.49637 41.50885 52.86617 52.87143 52.88602 52.89195 52.89389 52.89941 52.91617 52.92594 52.93276 52.94283 52.95261 52.95566 52.97850 52.99109 53.00626 53.01160 53.01587 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 34 F F F F F F F F F F F F F F F F F O O O O C C C C C C C C C C H H H -0.105886 -0.131587 -0.114528 -0.118980 -0.119211 -0.119194 -0.122745 -0.110890 -0.122273 -0.124791 -0.121449 -0.128721 -0.123465 -0.124411 -0.126293 -0.116204 -0.126835 -0.272327 -0.245926 -0.217960 -0.173130 0.182126 0.360918 0.360515 0.389525 0.202315 0.203729 0.392769 0.367108 0.228809 -0.489561 0.254114 0.256485 0.257955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F F F F F F F F F F F F F F F O O O O C C C C C C C C C C -0.105886 -0.131587 -0.114528 -0.118980 -0.119211 -0.119194 -0.122745 -0.110890 -0.122273 -0.124791 -0.121449 -0.128721 -0.123465 -0.124411 -0.126293 -0.116204 -0.126835 -0.272327 -0.245926 -0.217960 -0.173130 0.182126 0.360918 0.360515 0.389525 0.202315 0.203729 0.392769 0.367108 0.228809 0.278993 0.00000 1.29383904e+00 1.41795180e+00 -1.95256184e-01 1.53062104e+02 1.11202400e+01 1.26737278e+02 -3.92901768e+00 -1.16457635e+00 1.18093698e+02 -5.9662 -2.8904 -0.0007 -0.0005 -0.0002 1.2684 6.0106 17.0136 20.0273 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 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|A|A|A 5.5062 16.8988 20.0155 23.0337 27.5080 36.6102 43.4817 46.9399 51.0442 65.2897 76.2582 79.5288 86.4357 96.1300 128.8432 141.2619 158.7368 170.7100 178.0844 191.7531 193.0481 201.3461 207.5770 215.6509 224.6952 236.1104 251.8958 262.7419 269.2065 277.8966 282.2201 296.9759 299.4986 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