Gaussian 09 GINC-KIMIK2151 CBGUSER 000008973 EM64L-G09RevD.01 16-Apr-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 180.07129999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22699.inp" -scrdir="/scratch/" chk=000008973.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 000008973 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 8 13 7 20 9 22 10 23 11 27 12 8 9 14 10 15 11 16 12 17 18 19 21 24 25 26 1.4328 1.417 1.4316 0.9727 1.4351 0.9726 1.4236 0.9726 1.4251 0.9723 1.2273 1.5387 1.5358 1.0968 1.5346 1.099 1.5249 1.0954 1.5149 1.093 1.0946 1.0939 1.1036 1.0936 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 10 11 2 2 2 8 8 9 1 1 1 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 18 6 6 10 1 1 1 24 24 25 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 20 22 23 27 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 21 21 24 25 26 25 26 26 111.106 107.5002 107.9301 107.5928 107.5071 109.9548 107.2579 106.6129 115.4747 108.0581 109.1362 107.2496 109.6794 108.0024 116.9624 106.4716 108.1334 107.8806 107.0057 107.2827 114.0419 111.3694 108.9498 107.9414 107.6681 106.4878 113.8798 112.9645 107.5296 108.8419 107.2031 108.3236 111.2545 112.2515 108.7986 124.2719 120.3568 115.3671 111.1932 112.4329 107.4676 111.2538 106.6354 107.5411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 20 20 20 22 22 22 23 23 23 27 27 27 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 1 1 1 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 4 4 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 10 15 24 25 26 8 9 14 7 11 16 8 12 17 9 18 19 1 10 15 1 10 15 1 10 15 3 11 16 3 11 16 3 11 16 4 12 17 4 12 17 4 12 17 5 18 19 5 18 19 5 18 19 6 21 6 21 6 21 175.5767 -56.4526 61.1784 83.6719 -41.8277 -159.975 -62.5929 63.7026 -179.4954 -60.4599 62.6553 179.4505 -172.4904 64.1623 -50.9214 61.5384 -178.0221 -60.7713 68.7024 -54.9099 -175.8765 -52.8041 -176.4164 62.617 -175.3021 61.0856 -59.8809 172.3343 53.6212 -70.1854 -64.7187 176.5682 52.7616 57.2033 -61.5098 174.6837 174.9478 -65.5651 57.4833 -62.69 56.7971 179.8455 57.3986 176.8857 -60.0659 59.3529 -58.5548 179.2555 178.5627 60.6551 -61.5346 -56.3359 -174.2435 63.5668 4.0485 -175.2061 -115.5934 65.1521 118.4406 -60.814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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= 5671 NPrTT= 28756 LenC2= 5306 LenP2D= 18084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00330 0.00407 0.00468 0.00605 0.00691 0.00847 0.01244 0.01573 0.01618 0.01674 0.03837 0.04227 0.04580 0.04618 0.04991 0.05134 0.05293 0.05512 0.05694 0.05881 0.06257 0.07275 0.07491 0.07691 0.07977 0.10069 0.10684 0.11371 0.12959 0.14645 0.15077 0.15813 0.15920 0.16026 0.16129 0.16232 0.16621 0.16781 0.17530 0.17620 0.18583 0.18900 0.19078 0.21092 0.21414 0.21603 0.22813 0.27667 0.28546 0.29803 0.30209 0.30303 0.32083 0.33308 0.33562 0.33864 0.34040 0.34210 0.34248 0.34322 0.34362 0.34401 0.34539 0.40051 0.41122 0.41416 0.42222 0.43060 0.44524 0.51145 0.52570 0.52757 0.52901 0.88834 RFO step: Lambda=-3.65027325D-07. 1 2 3 0.00140219 0.00000215 0.00000000 0.00000201 0.00000028 0.00000028 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 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 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 2.79694 2.78295 2.78880 1.88502 2.77717 1.88254 2.73931 1.89321 2.79779 1.87181 2.37955 2.90349 2.91815 2.08492 2.93016 2.08649 2.90648 2.10797 2.89329 2.10614 2.08415 2.09031 2.09725 2.09370 2.09057 2.08180 1.98591 1.83947 1.85375 1.85499 1.91198 1.90270 1.90251 1.84873 1.97028 1.90150 1.93395 1.88115 1.87019 1.94518 1.95749 1.91200 1.89810 1.89543 1.90797 1.90729 1.95166 1.89365 1.90738 1.91072 1.92478 1.92336 1.99010 1.85976 1.85287 1.90878 1.81978 1.96031 1.92034 1.93810 1.91303 2.09634 2.14047 2.04252 1.93151 1.93763 1.84890 1.90533 1.90993 1.93004 1.99733 -2.17582 -0.10120 1.16014 -0.95851 -3.05449 -0.84870 1.30905 -2.89241 -2.73927 -0.60564 1.48114 2.30965 0.10647 -1.93352 1.39284 -2.83714 -0.76719 0.88859 -1.16586 3.00791 -1.22837 3.00036 0.89095 2.89852 0.84407 -1.26535 -2.88830 1.28804 -0.81691 -0.77124 -2.87809 1.30016 1.36700 -0.73984 -2.84479 3.08086 -1.03692 1.00113 -1.14136 1.02405 3.06210 0.97606 3.14147 -1.10367 0.92130 -1.06770 3.09436 3.02084 1.03184 -1.08929 -1.16542 3.12876 1.00763 -0.13995 3.09347 -2.29777 0.93564 1.94337 -1.10640 0.00006 0.00012 0.00002 -0.00002 0.00002 0.00007 0.00000 0.00001 0.00022 0.00001 0.00003 0.00008 -0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00006 0.00002 0.00005 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00005 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00009 0.00005 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00014 -0.00002 0.00015 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00011 -0.00001 0.00022 -0.00002 -0.00014 0.00015 -0.00001 -0.00005 -0.00014 0.00004 0.00001 -0.00011 0.00012 -0.00014 0.00014 -0.00001 0.00000 0.00006 0.00019 -0.00006 -0.00006 -0.00019 0.00005 -0.00002 0.00005 -0.00004 -0.00009 -0.00003 0.00014 0.00027 -0.00002 -0.00024 0.00012 -0.00007 -0.00006 0.00009 0.00003 -0.00011 0.00004 -0.00001 0.00006 0.00005 -0.00003 -0.00010 0.00060 0.00077 0.00077 0.00004 -0.00004 0.00006 -0.00018 -0.00027 -0.00028 0.00361 0.00369 0.00383 -0.00024 -0.00014 -0.00032 -0.00104 -0.00078 -0.00098 0.00036 0.00021 0.00012 0.00036 0.00020 0.00012 0.00041 0.00026 0.00017 0.00022 -0.00002 0.00008 0.00031 0.00007 0.00017 0.00027 0.00003 0.00013 -0.00055 -0.00058 -0.00048 -0.00053 -0.00056 -0.00046 -0.00046 -0.00048 -0.00038 0.00115 0.00096 0.00099 0.00131 0.00112 0.00115 0.00107 0.00088 0.00091 0.00014 0.00002 0.00020 0.00008 0.00020 0.00008 0.00010 0.00034 0.00001 -0.00003 -0.00002 0.00022 0.00000 0.00000 0.00048 -0.00001 0.00003 0.00023 -0.00003 -0.00004 -0.00023 0.00003 -0.00007 0.00006 -0.00011 0.00003 0.00000 -0.00009 -0.00003 -0.00008 -0.00007 0.00001 0.00021 0.00008 0.00001 0.00001 -0.00019 -0.00018 0.00003 -0.00003 -0.00002 0.00014 0.00005 0.00053 -0.00012 0.00007 -0.00024 0.00004 -0.00028 -0.00014 0.00003 -0.00016 0.00022 0.00022 -0.00018 -0.00003 0.00003 -0.00009 0.00017 0.00005 -0.00014 -0.00019 -0.00002 -0.00011 0.00003 0.00012 0.00016 0.00005 -0.00011 0.00007 -0.00025 0.00007 0.00002 0.00007 -0.00006 0.00015 -0.00166 -0.00172 -0.00210 0.00392 0.00395 0.00372 -0.00046 -0.00057 -0.00052 0.00029 0.00049 0.00019 0.00084 0.00062 0.00083 0.00111 0.00105 0.00117 0.00006 0.00002 0.00050 0.00016 0.00012 0.00059 0.00001 -0.00004 0.00044 -0.00001 -0.00009 -0.00015 -0.00022 -0.00030 -0.00036 -0.00002 -0.00010 -0.00016 -0.00023 -0.00009 -0.00014 0.00020 0.00034 0.00030 -0.00009 0.00005 0.00001 -0.00024 -0.00013 -0.00042 -0.00025 -0.00014 -0.00044 0.00004 0.00016 -0.00014 -0.00047 -0.00057 -0.00058 -0.00068 -0.00065 -0.00074 0.00012 0.00029 0.00001 -0.00001 0.00007 0.00019 -0.00003 -0.00002 0.00047 0.00003 0.00001 0.00027 -0.00004 -0.00005 -0.00008 0.00001 0.00008 0.00003 -0.00012 0.00000 0.00000 -0.00009 -0.00002 -0.00006 -0.00005 0.00001 0.00010 0.00007 0.00023 -0.00002 -0.00033 -0.00003 0.00002 -0.00008 -0.00016 0.00019 0.00006 0.00042 0.00000 -0.00007 -0.00010 0.00003 -0.00028 -0.00009 0.00022 -0.00021 0.00016 0.00004 -0.00013 -0.00005 0.00008 -0.00013 0.00007 0.00002 0.00000 0.00009 -0.00004 -0.00034 0.00015 0.00005 0.00010 0.00013 -0.00008 -0.00004 -0.00022 0.00006 0.00008 0.00012 -0.00009 0.00004 -0.00106 -0.00095 -0.00133 0.00395 0.00391 0.00378 -0.00064 -0.00084 -0.00080 0.00389 0.00417 0.00402 0.00060 0.00048 0.00051 0.00008 0.00027 0.00019 0.00043 0.00023 0.00062 0.00052 0.00032 0.00071 0.00042 0.00022 0.00061 0.00021 -0.00011 -0.00007 0.00009 -0.00024 -0.00020 0.00026 -0.00006 -0.00003 -0.00079 -0.00067 -0.00061 -0.00033 -0.00021 -0.00016 -0.00054 -0.00043 -0.00037 0.00091 0.00083 0.00057 0.00105 0.00097 0.00071 0.00111 0.00103 0.00077 -0.00034 -0.00055 -0.00039 -0.00060 -0.00045 -0.00067 2.79706 2.78324 2.78881 1.88501 2.77724 1.88273 2.73928 1.89319 2.79826 1.87183 2.37956 2.90376 2.91811 2.08487 2.93007 2.08650 2.90656 2.10800 2.89317 2.10615 2.08415 2.09022 2.09724 2.09364 2.09052 2.08181 1.98601 1.83953 1.85398 1.85498 1.91165 1.90267 1.90254 1.84865 1.97012 1.90168 1.93401 1.88157 1.87018 1.94511 1.95739 1.91203 1.89783 1.89534 1.90819 1.90708 1.95182 1.89369 1.90725 1.91068 1.92486 1.92323 1.99017 1.85978 1.85287 1.90886 1.81974 1.95996 1.92048 1.93815 1.91313 2.09647 2.14039 2.04249 1.93129 1.93768 1.84898 1.90546 1.90984 1.93008 1.99627 -2.17677 -0.10253 1.16409 -0.95461 -3.05071 -0.84933 1.30821 -2.89322 -2.73538 -0.60147 1.48516 2.31025 0.10695 -1.93301 1.39292 -2.83687 -0.76701 0.88902 -1.16564 3.00853 -1.22785 3.00068 0.89166 2.89894 0.84429 -1.26474 -2.88809 1.28792 -0.81698 -0.77115 -2.87832 1.29996 1.36726 -0.73991 -2.84481 3.08007 -1.03759 1.00052 -1.14169 1.02384 3.06194 0.97552 3.14104 -1.10404 0.92221 -1.06687 3.09493 3.02189 1.03281 -1.08858 -1.16431 3.12980 1.00840 -0.14028 3.09292 -2.29816 0.93504 1.94292 -1.10707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000033 0.008164 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.474565e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 8 13 7 20 9 22 10 23 11 27 12 8 9 14 10 15 11 16 12 17 18 19 21 24 25 26 1.4801 1.4727 1.4758 0.9975 1.4696 0.9962 1.4496 1.0018 1.4805 0.9905 1.2592 1.5365 1.5442 1.1033 1.5506 1.1041 1.538 1.1155 1.5311 1.1145 1.1029 1.1061 1.1098 1.1079 1.1063 1.1016 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 9 10 11 2 2 2 8 8 9 1 1 1 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 18 6 6 10 1 1 1 24 24 25 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 20 22 23 27 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 21 21 24 25 26 25 26 26 113.7843 105.3936 106.2121 106.2832 109.5484 109.0166 109.006 105.9245 112.8885 108.9476 110.8075 107.7817 107.1538 111.4508 112.1558 109.5494 108.7534 108.6001 109.3184 109.2798 111.8217 108.4984 109.2851 109.4764 110.2818 110.2006 114.0244 106.5564 106.1615 109.365 104.2658 112.3172 110.0271 111.045 109.6087 120.1112 122.6397 117.028 110.6672 111.0178 105.9343 109.1676 109.431 110.5832 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 8 8 8 20 20 20 22 22 22 23 23 23 27 27 27 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 1 1 1 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 4 4 8 8 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 10 15 24 25 26 8 9 14 7 11 16 8 12 17 9 18 19 1 10 15 1 10 15 1 10 15 3 11 16 3 11 16 3 11 16 4 12 17 4 12 17 4 12 17 5 18 19 5 18 19 5 18 19 6 21 6 21 6 114.4386 -124.6656 -5.7982 66.4711 -54.9188 -175.0095 -48.6267 75.0032 -165.7231 -156.9486 -34.7008 84.863 132.3333 6.1001 -110.7826 79.8039 -162.556 -43.9568 50.9126 -66.799 172.3404 -70.3803 171.9081 51.0475 166.0731 48.3615 -72.4991 -165.4876 73.799 -46.8053 -44.1887 -164.9022 74.4935 78.3235 -42.3899 -162.9942 176.5203 -59.411 57.3608 -65.3949 58.6738 175.4455 55.9242 179.9929 -63.2354 52.7867 -61.1747 177.2936 173.0813 59.1199 -62.4118 -66.7738 179.2648 57.7331 -8.0183 177.2428 -131.6528 53.6083 111.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891154 0.000000 3.477806 3.633272 0.000000 3.650382 3.538878 4.698428 0.000000 5.108690 4.182910 2.756547 6.710174 0.000000 4.146869 3.082742 6.046559 2.661452 7.215879 0.000000 2.393351 1.431612 2.402362 3.023950 3.792702 3.697558 0.000000 1.432813 2.433253 3.022349 2.393295 4.999530 3.495807 1.538714 0.000000 2.896032 2.390121 1.435051 4.454377 2.399953 5.166336 1.535777 2.599820 0.000000 2.426741 2.996813 4.455216 1.423624 6.367307 2.427953 2.619947 1.534650 3.995034 0.000000 4.298588 2.866247 2.380057 5.460703 1.425080 5.852673 2.567508 3.959404 1.524891 5.184688 0.000000 3.018579 2.759332 5.372210 2.372881 6.756048 1.227299 3.133086 2.555813 4.544245 1.514859 5.486025 0.000000 1.417015 4.208019 4.504063 4.056640 6.380551 4.730376 3.679346 2.350128 4.203851 2.788427 5.662478 3.508774 0.000000 3.333257 2.037249 2.619635 2.714917 4.104660 3.776524 1.096817 2.148709 2.160094 2.864834 2.823041 3.479464 4.479060 0.000000 2.057690 3.349781 2.686768 2.600230 5.129034 4.369989 2.129415 1.099004 2.827259 2.147742 4.248741 3.478289 2.592037 2.427480 0.000000 2.548077 2.744475 2.047759 5.020437 2.612063 5.496449 2.187356 2.828129 1.095410 4.269992 2.147112 4.720398 3.806739 3.079599 3.147316 0.000000 2.710059 4.002136 5.108620 2.025966 7.199538 3.090117 3.566930 2.204231 4.800859 1.092984 6.106899 2.118209 2.476825 3.858670 2.521712 4.938405 0.000000 4.941212 3.241419 2.635394 5.372380 2.037539 5.957246 2.845078 4.301924 2.175649 5.385530 1.094552 5.751299 6.276317 2.660953 4.479765 3.066532 6.358875 0.000000 4.500411 2.591780 3.354251 5.724508 2.051278 5.603902 2.866502 4.288123 2.187536 5.352000 1.093929 5.345476 5.910833 3.232896 4.813034 2.535928 6.316825 1.779440 0.000000 2.537727 0.972692 3.894245 4.111544 4.270828 3.422430 1.957838 2.603137 2.560721 3.255573 3.143598 2.888940 3.844437 2.840316 3.591366 2.501781 4.111824 3.780781 2.755630 0.000000 2.844960 3.038443 5.717407 3.374248 6.914834 2.023195 3.575359 2.931564 4.777343 2.223797 5.747503 1.103626 3.211762 4.179189 3.922684 4.702292 2.536718 6.195662 5.506438 2.799578 0.000000 4.086055 3.810791 0.972600 4.502142 3.079058 6.037074 2.554481 3.309645 1.965882 4.559486 2.549002 5.513848 5.102678 2.343239 2.901408 2.851175 5.279454 2.378490 3.559862 4.285928 6.026390 0.000000 4.354701 4.277740 5.666960 0.972616 7.658012 2.620297 3.941503 3.236175 5.402943 1.951845 6.382647 2.552925 4.562089 3.634891 3.457892 5.929767 2.201106 6.274975 6.580818 4.810808 3.557253 5.458244 0.000000 2.079503 4.439677 5.400930 4.008948 7.186245 4.280918 4.174302 2.819045 4.952929 2.672706 6.342196 3.074491 1.093601 4.920823 3.257549 4.606592 2.143999 6.922829 6.458097 4.063732 2.629190 5.921684 4.306726 0.000000 2.095532 4.764497 4.422134 3.930231 6.656232 5.184785 3.951725 2.514220 4.459690 2.927672 5.977019 4.013811 1.095027 4.563698 2.288736 4.222379 2.448797 6.469880 6.393871 4.578182 3.961818 4.929137 4.426699 1.806447 0.000000 2.033934 4.863284 4.907752 5.139704 6.554032 5.651116 4.399199 3.257819 4.618265 3.856094 6.033618 4.429031 1.094486 5.298526 3.450113 3.986404 3.547057 6.774405 6.260351 4.334814 3.946016 5.641724 5.654234 1.754759 1.766185 0.000000 4.884699 4.283171 3.075132 6.996522 0.972346 7.343425 4.000623 5.051934 2.559583 6.459148 1.951922 6.781682 6.108729 4.538433 5.254340 2.344433 7.222755 2.838678 2.290773 4.147349 6.785570 3.636193 7.934300 6.922262 6.482904 6.135484 0.000000 1.2031847 0.4619539 0.4065783 -18.75422 -9.98891 -9.97325 -9.97303 -9.96463 -9.95616 -9.95434 -9.94067 -0.99497 -0.98402 -0.96518 -0.95624 -0.95390 -0.93441 -0.73401 -0.69587 -0.66558 -0.63146 -0.58665 -0.56742 -0.53329 -0.49784 -0.47764 -0.47514 -0.47007 -0.44642 -0.44406 -0.43661 -0.41906 -0.41020 -0.39676 -0.38733 -0.37270 -0.36709 -0.35208 -0.34420 -0.31101 -0.30818 -0.29469 -0.27894 -0.27772 -0.24863 -0.24381 -0.23384 -0.22379 -0.21041 -0.20549 -0.07739 0.01196 0.02332 0.04815 0.04851 0.07145 0.07767 0.09739 0.10468 0.11513 0.11807 0.12072 0.13029 0.14082 0.14505 0.16569 0.17070 0.17530 0.17869 0.18835 0.20193 0.21177 0.22018 0.22574 0.24069 0.25602 0.25770 0.28671 0.30491 0.30928 0.31799 0.33788 0.34258 0.35302 0.36882 0.37464 0.38931 0.39608 0.40737 0.42076 0.44256 0.44765 0.45102 0.47425 0.49756 0.51752 0.53561 0.60759 0.61528 0.63609 0.64278 0.66692 0.67356 0.69665 0.71312 0.72333 0.74790 0.76446 0.79218 0.80631 0.83531 0.84002 0.86005 0.86666 0.88684 0.89642 0.91244 0.93519 0.94574 0.98651 0.99965 1.01345 1.02653 1.04706 1.05517 1.06167 1.09067 1.10919 1.13213 1.14964 1.15385 1.17537 1.18237 1.24477 1.27905 1.29399 1.46106 1.60764 1.63749 1.72302 1.73417 1.77151 1.79728 22.37980 22.49630 22.51139 22.55742 22.59250 22.61482 22.65456 41.47839 41.49137 41.50457 41.52107 41.54138 41.55226 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 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 -18.79023 -18.77426 -18.77135 -18.77118 -18.76049 -18.75422 -9.98891 -9.97325 -9.97303 -9.96463 -9.95616 -9.95434 -9.94067 -0.99497 -0.98402 -0.96518 -0.95624 -0.95390 -0.93441 -0.73401 -0.69587 -0.66558 -0.63146 -0.58665 -0.56742 -0.53329 -0.49784 -0.47764 -0.47514 -0.47007 -0.44642 -0.44406 -0.43661 -0.41906 -0.41020 -0.39676 -0.38733 -0.37270 -0.36709 -0.35208 -0.34420 -0.31101 -0.30818 -0.29469 -0.27894 -0.27772 -0.24863 -0.24381 -0.23384 -0.22379 -0.21041 -0.20549 -0.07739 0.01196 0.02332 0.04815 0.04851 0.07145 0.07767 0.09739 0.10468 0.11513 0.11807 0.12072 0.13029 0.14082 0.14505 0.16569 0.17070 0.17530 0.17869 0.18835 0.20193 0.21177 0.22018 0.22574 0.24069 0.25602 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|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 1.13226 0.85949 0.93522 0.90219 1.23090 1.07455 1.15125 0.39684 0.24501 0.33606 1.13229 0.85949 0.94341 0.91139 1.33466 1.15015 0.98083 0.51205 0.39049 0.19197 1.13229 0.85951 0.94469 0.90131 1.33508 1.15764 0.97020 0.51250 0.39755 0.19120 1.13227 0.85951 0.94009 0.91667 1.08962 1.26541 1.11362 0.31064 0.44096 0.36600 1.13230 0.85952 0.94711 0.88947 1.08886 1.21239 1.16115 0.36500 0.39239 0.34518 1.13254 0.85913 0.98220 0.84627 0.96112 1.06805 1.34206 0.32702 0.20503 0.42770 1.17439 0.81392 0.74377 0.58522 0.88618 0.84915 0.83963 0.02051 0.12741 0.16213 1.17440 0.81393 0.74482 0.55857 0.87998 0.87116 0.81990 -0.01916 0.11583 0.09161 1.17440 0.81398 0.74530 0.53767 0.87808 0.88145 0.81499 0.05963 0.14338 0.12091 1.17432 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AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747898 0.000000 3.441176 3.723952 0.000000 3.718750 3.724149 4.492174 0.000000 5.444614 4.446039 2.803064 6.487791 0.000000 4.183624 3.392953 6.096438 2.684345 7.500059 0.000000 2.437276 1.475770 2.447874 3.017071 3.841498 3.811621 0.000000 1.480077 2.452811 2.816248 2.450386 5.001878 3.612429 1.536463 0.000000 3.060561 2.459034 1.469616 4.362846 2.463256 5.343598 1.544219 2.567285 0.000000 2.438985 3.033341 4.237619 1.449582 6.324403 2.421601 2.561625 1.550572 3.942072 0.000000 4.519932 3.100963 2.453743 5.224689 1.480524 6.060611 2.552627 3.912568 1.538042 5.081855 0.000000 2.959262 2.776704 5.254299 2.446242 6.888637 1.259206 3.080953 2.584855 4.562986 1.531063 5.528956 0.000000 1.472674 4.038983 3.450446 4.711198 5.670023 5.573359 3.472165 2.473357 3.559847 3.562305 5.084892 4.337359 0.000000 3.381891 2.070896 2.864565 2.597133 4.057916 3.664455 1.103291 2.163058 2.193692 2.703262 2.686356 3.256746 4.413629 0.000000 2.145919 3.406395 2.383043 2.658254 4.976119 4.469702 2.171437 1.104125 2.743725 2.173518 4.093721 3.516825 2.501185 2.577779 0.000000 2.845435 2.589165 2.118170 5.069954 2.765320 5.713173 2.173013 2.924155 1.115489 4.359814 2.177878 4.807463 3.191253 3.084423 3.236678 0.000000 2.612134 3.973847 4.800898 2.111682 7.133333 3.049117 3.491117 2.152055 4.714421 1.114524 5.990657 2.129849 3.428324 3.742651 2.484100 5.013732 0.000000 5.033665 3.538305 2.716719 4.933171 2.052569 6.020641 2.793369 4.125030 2.178018 5.102283 1.102885 5.647441 5.658350 2.480841 4.186182 3.095394 6.056462 0.000000 4.783427 2.825679 3.422400 5.569117 2.158534 5.907965 2.836648 4.318935 2.193399 5.342037 1.106144 5.480363 5.538776 2.992467 4.741919 2.514094 6.314043 1.805193 0.000000 2.211021 0.997511 3.910180 4.194761 4.780916 3.730185 1.988582 2.492233 2.713492 3.190882 3.611808 2.877628 3.464348 2.864113 3.487326 2.449832 3.925560 4.237693 3.364404 0.000000 2.697355 2.830903 5.535330 3.457205 7.079776 2.079609 3.429362 2.903937 4.743233 2.262779 5.791657 1.109817 4.056795 3.893852 3.917602 4.726698 2.584029 6.106111 5.652654 2.564225 0.000000 4.348384 4.430680 0.996197 5.390542 2.221326 6.994338 3.263806 3.803759 1.992403 5.217358 2.414714 6.195614 4.231451 3.583305 3.358424 2.514171 5.794270 2.676929 3.468591 4.637926 6.461678 0.000000 4.325040 3.848756 5.254088 1.001842 6.967751 2.061734 3.467465 3.163280 4.917173 1.979735 5.609298 2.313835 5.475373 2.924520 3.569620 5.612292 2.684638 5.275396 5.790001 4.406867 3.420557 6.123743 0.000000 2.132610 4.802021 3.967305 4.629087 6.465428 5.759166 4.091555 2.800463 4.336449 3.575044 5.870366 4.548077 1.107937 4.878700 2.555832 4.155159 3.136802 6.302238 6.411028 4.319433 4.382270 4.774046 5.461857 0.000000 2.135714 4.172421 2.646465 5.019121 4.848005 6.165839 3.381265 2.715876 3.017263 4.083270 4.483986 4.988323 1.106282 4.295625 2.479648 2.664353 4.128245 5.078619 5.081952 3.727960 4.832481 3.293217 5.840434 1.804509 0.000000 2.067166 4.506369 4.312197 5.626838 6.215515 6.111052 4.239688 3.382528 4.248908 4.356897 5.709727 4.857034 1.101644 5.260885 3.575158 3.624925 4.166323 6.415383 6.033611 3.739339 4.334880 4.996700 6.311105 1.803671 1.815050 0.000000 5.544599 4.599136 3.323614 7.074774 0.990517 7.851789 4.229486 5.356998 2.808678 6.733694 2.038248 7.177664 5.707843 4.633751 5.432869 2.711314 7.508176 2.873908 2.350538 4.771000 7.220445 2.791400 7.542149 6.604287 4.899353 6.086340 0.000000 1.1193695 0.4660431 0.4039259 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= 155 155 155 155 155 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 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 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= 5671 NPrTT= 28756 LenC2= 5305 LenP2D= 18048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.41D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.234049410356 -725.325134874350 -0.091085463994 -725.450251163403 -0.125116289054 -724.878553144567 0.571698018837 -725.452990284864 -0.574437140297 -725.516180191437 -0.063189906573 -725.516606283021 -0.000426091584 -725.516726936786 -0.000120653765 -725.516732908495 -0.000005971709 -725.516891127449 -0.000158218954 -725.516891290820 -0.000000163371 -725.516891303904 -0.000000013084 -725.516891419310 -0.000000115406 -725.516891435108 -0.000000015799 -725.516891435771 -0.000000000663 -725.516891435813 -0.000000000042 -725.516891435813 0.000000000000 -725.516891436 17 7.233610468441e+02 -3.527905155389e+03 1.167005739547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20253226e+00 1.54706947e+00 -4.22200573e-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 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015704894 -0.009149192 -0.016709703 0.010338435 -0.027241382 -0.007183503 -0.001611149 0.034398531 0.004627779 -0.018213684 -0.001779810 0.027794836 -0.027080733 -0.001780972 0.010720606 0.017236007 -0.030898632 0.007264346 0.005621197 0.000357785 -0.001589564 -0.012735068 0.004722754 0.013442279 0.006760407 -0.004676198 0.011394968 0.002727394 -0.022286786 0.004295958 0.010684126 -0.010459583 -0.010465295 -0.012377792 0.019027857 -0.019965313 0.004257570 0.024573254 -0.015561898 0.002203959 -0.005018879 0.003311361 0.001354089 0.003878746 0.009895462 0.002222245 0.007792872 -0.002305528 0.000238324 0.017005145 -0.007351437 -0.000381020 -0.003457541 0.005321670 0.009415162 -0.008607273 -0.004460425 0.001324260 0.008057800 -0.016409712 -0.000590196 0.006978573 -0.009798174 -0.003042306 -0.008490202 0.014585734 0.011808314 -0.010752454 0.005852277 0.011299794 0.000162502 0.000522314 0.002253093 0.002433214 0.008796990 -0.003510669 0.003971374 -0.003871681 -0.004496866 0.011238497 -0.012154347 0.034398531 0.011978729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.564692509794 -725.564915932012 -0.000223422218 -725.564912556942 0.000003375070 -725.564919056212 -0.000006499270 -725.564967488872 -0.000048432660 -725.564967439318 0.000000049554 -725.564967702690 -0.000000263372 -725.564967809657 -0.000000106967 -725.564967823464 -0.000000013807 -725.564967823844 -0.000000000380 -725.564967823883 -0.000000000039 -725.564967823862 0.000000000020 -725.564967824 12 7.223382296275e+02 -3.505964697138e+03 1.156789101054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.788216 -18.786411 -18.778569 -18.775706 -18.769230 -18.762178 -9.995705 -9.967256 -9.966258 -9.965958 -9.963119 -9.959895 -9.950312 -0.977191 -0.963409 -0.955344 -0.935816 -0.929364 -0.929024 -0.727600 -0.699563 -0.645460 -0.628864 -0.580612 -0.552215 -0.522447 -0.482516 -0.471654 -0.461332 -0.457287 -0.446964 -0.434134 -0.430112 -0.421185 -0.398851 -0.386668 -0.381927 -0.372116 -0.359737 -0.347945 -0.333500 -0.305321 -0.300339 -0.295670 -0.291186 -0.286121 -0.260198 -0.247069 -0.233795 -0.228799 -0.222741 -0.217957 -0.080444 0.004290 0.013502 0.045049 0.065927 0.076924 0.084313 0.092521 0.094761 0.099990 0.118882 0.121023 0.130417 0.139805 0.141062 0.149875 0.156922 0.162360 0.175028 0.178740 0.190024 0.198593 0.205328 0.217049 0.227421 0.241576 0.257872 0.279778 0.294139 0.296183 0.303429 0.314598 0.317352 0.347975 0.356415 0.371375 0.378490 0.383944 0.395565 0.420922 0.440452 0.456829 0.467877 0.476637 0.490707 0.510645 0.524718 0.594037 0.609735 0.642289 0.652029 0.663289 0.667972 0.694230 0.734395 0.743431 0.752789 0.778442 0.786406 0.793650 0.820455 0.835133 0.847066 0.876477 0.900228 0.917485 0.927153 0.933430 0.959649 0.968450 0.978723 0.986103 1.025887 1.040351 1.041922 1.058235 1.076827 1.091740 1.102898 1.113518 1.127105 1.155389 1.159687 1.210626 1.253936 1.308657 1.420970 1.595031 1.635188 1.681039 1.697929 1.723648 1.774409 22.373567 22.479444 22.508445 22.548384 22.578547 22.613747 22.639691 41.451182 41.479554 41.495645 41.506276 41.516551 41.541824 29.118810 29.119199 29.117586 29.118161 29.118419 29.118192 15.955838 15.957485 15.957800 15.958689 15.957905 15.958390 15.958591 2.503523 2.388033 2.474741 2.613137 2.657125 2.666638 1.792429 1.697013 1.699805 1.656892 1.649007 1.603060 1.666808 1.584228 1.416323 1.408211 1.468888 1.423734 1.582942 1.690511 1.598338 1.281904 1.439708 1.712529 1.680519 1.600351 1.746066 1.836469 1.966765 2.125037 2.256298 2.150513 2.192580 2.293436 2.222054 2.326901 2.226876 2.240066 2.214595 2.092438 1.799244 1.863019 1.800242 1.800161 1.491360 1.808603 1.706859 1.341749 1.688709 1.498106 1.523074 1.590504 1.510947 1.701800 1.307130 1.881188 1.492424 1.416329 1.525892 1.713931 1.635468 1.899763 1.626688 2.107126 1.923464 1.803152 1.622841 1.265140 2.115440 1.860377 2.225256 1.952294 1.807066 1.846139 2.161723 1.734687 2.044307 2.165250 1.877588 2.015436 2.204385 2.385697 2.197117 2.609019 2.089455 2.226931 2.249124 2.365212 2.399275 2.431880 2.423310 2.430609 2.510428 2.684477 2.512730 2.588065 2.679488 2.711239 2.880266 3.065034 3.012279 2.867275 2.803901 2.998701 2.818028 2.767894 3.087771 2.955005 2.792106 2.899593 2.727563 2.827401 2.804283 2.816698 2.809673 2.627194 2.759559 2.697921 2.907229 2.746701 2.724446 2.902091 2.889383 2.835500 3.165149 3.176615 4.708747 4.851085 5.084600 5.001137 4.907528 5.067610 57.415719 57.405322 57.392752 57.406562 57.397794 57.383902 57.374861 105.851965 105.850131 105.847147 105.846104 105.849009 105.843973 7.223382296275D+02 PT3548.900S 2017-04-16T22:03:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.263767 -0.406735 -0.401992 -0.434787 -0.393367 -0.151126 -0.202319 -0.051036 -0.169785 -0.168817 -0.363979 -0.105182 -0.543086 0.267092 0.251911 0.257688 0.241333 0.212127 0.215761 0.343307 0.167678 0.332120 0.358778 0.206665 0.220909 0.245448 0.335159 0.00000 -18.76218 -9.99571 -9.96726 -9.96626 -9.96596 -9.96312 -9.95989 -9.95031 -0.97719 -0.96341 -0.95534 -0.93582 -0.92936 -0.92902 -0.72760 -0.69956 -0.64546 -0.62886 -0.58061 -0.55222 -0.52245 -0.48252 -0.47165 -0.46133 -0.45729 -0.44696 -0.43413 -0.43011 -0.42118 -0.39885 -0.38667 -0.38193 -0.37212 -0.35974 -0.34795 -0.33350 -0.30532 -0.30034 -0.29567 -0.29119 -0.28612 -0.26020 -0.24707 -0.23379 -0.22880 -0.22274 -0.21796 -0.08044 0.00429 0.01350 0.04505 0.06593 0.07692 0.08431 0.09252 0.09476 0.09999 0.11888 0.12102 0.13042 0.13980 0.14106 0.14988 0.15692 0.16236 0.17503 0.17874 0.19002 0.19859 0.20533 0.21705 0.22742 0.24158 0.25787 0.27978 0.29414 0.29618 0.30343 0.31460 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0.05346 -0.04731 0.14558 -0.04417 -0.01766 0.13027 0.45827 -0.77540 -1.53449 0.75508 0.02127 0.12497 -0.06127 0.27152 -0.20671 0.40332 0.57785 0.48785 -0.09965 -0.02537 0.05024 0.18602 0.04922 -0.17674 -0.00855 0.06708 0.07222 -0.22869 -0.09916 -0.08866 0.11291 0.30094 0.04819 0.17690 -0.07164 -0.27068 0.22396 0.06086 -0.00797 -0.04666 0.05004 -0.01775 0.00222 -0.01132 0.00934 -0.01379 0.03018 -0.01965 -0.02351 -0.00045 0.00088 0.00783 -0.00844 -0.00128 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|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 1.13236 0.85946 0.93718 0.92006 1.32861 0.98091 1.10419 0.49120 0.20973 0.36407 1.13238 0.85943 0.94774 0.92137 1.30849 1.13543 0.98554 0.51406 0.37780 0.24228 1.13234 0.85948 0.94073 0.92917 1.08769 1.20029 1.15204 0.33408 0.44569 0.39957 1.13233 0.85948 0.94313 0.91817 1.30608 1.04807 1.08980 0.51152 0.26558 0.38377 1.13237 0.85949 0.94705 0.90800 1.08145 1.24922 1.10027 0.36158 0.47567 0.33350 1.13257 0.85914 0.97928 0.86798 0.98843 1.05912 1.30968 0.35353 0.23323 0.43811 1.17443 0.81400 0.74364 0.57052 0.88053 0.89316 0.78046 0.00826 0.16179 0.09920 1.17446 0.81397 0.74472 0.58298 0.88108 0.86031 0.80316 0.03991 0.05907 0.11891 1.17446 0.81402 0.74556 0.54010 0.90132 0.82258 0.82020 0.07774 0.10223 0.07656 1.17440 0.81400 0.74443 0.57394 0.91005 0.88730 0.77161 0.16370 0.05866 0.04244 1.17441 0.81415 0.74262 0.63164 0.72583 0.87560 0.98490 0.05292 0.10803 0.29365 1.17470 0.81392 0.80407 0.46176 0.66541 0.83169 0.95757 0.14456 0.05398 0.16801 1.17438 0.81430 0.74917 0.68405 0.95808 0.69997 0.96782 0.19853 0.06034 0.21734 0.51190 0.22557 0.50954 0.20139 0.51417 0.29490 0.50702 0.26270 0.51285 0.24865 0.51117 0.25349 0.47770 0.17069 0.50938 0.28586 0.47375 0.15634 0.46763 0.16876 0.51309 0.26768 0.51003 0.23989 0.51399 0.25529 0.48743 0.16485 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 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.327769 -0.424510 -0.481092 -0.457937 -0.448603 -0.221072 -0.125999 -0.078571 -0.074770 -0.140555 -0.403758 -0.075675 -0.523974 0.262536 0.289072 0.190935 0.230280 0.238499 0.235336 0.351606 0.204760 0.369906 0.363612 0.219229 0.250084 0.230711 0.347719 0.00000 -8.69086364e-01 1.54824642e+00 -1.09320250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2090 3.9352 -2.7786 5.2997 -79.2383 -78.8046 -79.8291 6.6675 5.3693 -4.9196 0.0524 0.4861 -0.5385 6.6675 5.3693 -4.9196 -41.5010 30.4081 -26.1695 -26.9937 33.7171 -31.2823 -22.9298 -0.4933 8.6993 -3.5522 -2339.1716 -867.7849 -418.3568 124.1720 150.1916 174.9521 -19.8567 -19.2723 23.2839 -565.3534 -422.2227 -202.8956 -0.7572 26.3193 30.1191 0 -725.5649678 5.437E-9 5.602E-5 0.0389411,0.3613897,-0.4003308,4.9571548,3.9919096,-3.6575977 C01 [X(C7H14O6)] -0.8690864 1.5482464 -1.0932025 @ 0.000152912 -0.000018507 0.000029070 0.000034046 0.000011214 -0.000010217 0.000074371 0.000071470 -0.000091699 -0.000008151 0.000018641 0.000008104 -0.000214467 0.000116559 0.000002809 0.000009688 -0.000036273 -0.000017603 -0.000064250 -0.000064537 0.000080474 -0.000011715 -0.000016750 -0.000042757 0.000065293 -0.000066027 0.000036685 -0.000069012 -0.000000245 -0.000053304 0.000203072 -0.000118309 -0.000036554 0.000006169 0.000061332 0.000039712 -0.000101770 0.000116612 0.000001092 -0.000015345 0.000002626 -0.000019679 0.000023501 0.000003838 0.000014137 -0.000011703 0.000023463 -0.000007734 0.000013897 -0.000011872 0.000007753 -0.000011841 0.000005084 0.000005222 -0.000035422 0.000029468 0.000013850 -0.000022155 -0.000017544 -0.000004422 -0.000016570 -0.000020580 -0.000002697 -0.000062409 -0.000051563 0.000099454 0.000017357 -0.000009081 -0.000008020 0.000007045 -0.000016942 -0.000030963 0.000027400 0.000003551 0.000008344 -0.000003346 0.000007760 0.000002091 0.000013406 -0.000023389 -0.000023150 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000008973 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26051.inp" -scrdir="/scratch/" chk=000008973-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 000008973 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000084 0.029074 0.009017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.548990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.2723875615 158 368 158 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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747897 0.000000 3.441176 3.723953 0.000000 3.718749 3.724149 4.492174 0.000000 5.444614 4.446039 2.803064 6.487791 0.000000 4.183624 3.392953 6.096439 2.684344 7.500059 0.000000 2.437276 1.475770 2.447874 3.017072 3.841498 3.811621 0.000000 1.480077 2.452811 2.816249 2.450386 5.001878 3.612429 1.536463 0.000000 3.060561 2.459034 1.469616 4.362846 2.463256 5.343598 1.544219 2.567286 0.000000 2.438984 3.033340 4.237619 1.449581 6.324402 2.421601 2.561625 1.550571 3.942071 0.000000 4.519932 3.100963 2.453743 5.224689 1.480525 6.060611 2.552627 3.912568 1.538042 5.081855 0.000000 2.959262 2.776704 5.254299 2.446241 6.888636 1.259206 3.080953 2.584854 4.562985 1.531063 5.528955 0.000000 1.472675 4.038983 3.450446 4.711198 5.670023 5.573359 3.472166 2.473357 3.559848 3.562304 5.084893 4.337360 0.000000 3.381891 2.070896 2.864565 2.597134 4.057916 3.664455 1.103290 2.163058 2.193691 2.703261 2.686355 3.256746 4.413629 0.000000 2.145920 3.406395 2.383043 2.658254 4.976118 4.469703 2.171438 1.104125 2.743725 2.173518 4.093720 3.516825 2.501185 2.577779 0.000000 2.845435 2.589164 2.118170 5.069953 2.765319 5.713173 2.173012 2.924155 1.115488 4.359813 2.177877 4.807462 3.191254 3.084422 3.236678 0.000000 2.612134 3.973846 4.800898 2.111681 7.133333 3.049117 3.491117 2.152054 4.714421 1.114523 5.990656 2.129848 3.428324 3.742650 2.484100 5.013732 0.000000 5.033665 3.538305 2.716720 4.933171 2.052569 6.020642 2.793368 4.125030 2.178018 5.102283 1.102884 5.647440 5.658350 2.480841 4.186182 3.095393 6.056462 0.000000 4.783427 2.825679 3.422401 5.569117 2.158534 5.907966 2.836648 4.318936 2.193399 5.342037 1.106144 5.480363 5.538776 2.992467 4.741919 2.514094 6.314043 1.805193 0.000000 2.211021 0.997511 3.910181 4.194761 4.780916 3.730185 1.988582 2.492234 2.713492 3.190882 3.611808 2.877628 3.464349 2.864112 3.487326 2.449832 3.925560 4.237693 3.364404 0.000000 2.697354 2.830902 5.535331 3.457204 7.079775 2.079610 3.429362 2.903936 4.743233 2.262779 5.791656 1.109818 4.056795 3.893851 3.917602 4.726697 2.584028 6.106111 5.652654 2.564225 0.000000 4.348384 4.430681 0.996196 5.390543 2.221327 6.994339 3.263807 3.803760 1.992404 5.217357 2.414714 6.195614 4.231451 3.583305 3.358424 2.514171 5.794270 2.676929 3.468592 4.637927 6.461678 0.000000 4.325040 3.848756 5.254088 1.001842 6.967751 2.061734 3.467466 3.163280 4.917173 1.979735 5.609298 2.313834 5.475373 2.924521 3.569620 5.612292 2.684638 5.275396 5.790001 4.406866 3.420557 6.123744 0.000000 2.132611 4.802021 3.967305 4.629087 6.465428 5.759166 4.091556 2.800463 4.336449 3.575044 5.870367 4.548077 1.107937 4.878700 2.555832 4.155159 3.136803 6.302239 6.411029 4.319434 4.382270 4.774047 5.461857 0.000000 2.135715 4.172421 2.646465 5.019122 4.848005 6.165840 3.381266 2.715877 3.017263 4.083271 4.483986 4.988323 1.106283 4.295624 2.479648 2.664353 4.128246 5.078619 5.081953 3.727960 4.832481 3.293217 5.840434 1.804510 0.000000 2.067167 4.506369 4.312197 5.626838 6.215514 6.111053 4.239688 3.382529 4.248908 4.356897 5.709727 4.857034 1.101643 5.260884 3.575158 3.624925 4.166323 6.415383 6.033612 3.739339 4.334880 4.996700 6.311105 1.803671 1.815050 0.000000 5.544599 4.599136 3.323614 7.074774 0.990517 7.851789 4.229486 5.356998 2.808678 6.733693 2.038249 7.177663 5.707843 4.633750 5.432869 2.711313 7.508176 2.873908 2.350538 4.771000 7.220444 2.791400 7.542149 6.604287 4.899352 6.086339 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1193695 0.4660431 0.4039259 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= 5671 NPrTT= 28756 LenC2= 5305 LenP2D= 18048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.41D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.319233680847 -725.398103795250 -0.078870114404 -725.501704763863 -0.103600968613 -724.890803118864 0.610901644999 -725.494922291618 -0.604119172754 -725.564572497427 -0.069650205809 -725.564882287575 -0.000309790148 -725.565030905222 -0.000148617647 -725.565038405656 -0.000007500435 -725.564940001080 0.000098404577 -725.564939978380 0.000000022700 -725.564940192376 -0.000000213996 -725.564940250021 -0.000000057645 -725.564940280129 -0.000000030108 -725.564940280673 -0.000000000544 -725.564940280697 -0.000000000025 -725.564940280695 0.000000000002 -725.564940281 17 7.223383694956e+02 -3.505964912407e+03 1.156789215069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 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= 6.56D-15 1.19D-09 XBig12= 1.11D+02 3.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 2.25D+01 1.38D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 5.16D-02 2.56D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 1.83D-05 3.85D-04. 46 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 1.50D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 1.20D-13 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.020 -6.922 98.403 -0.929 -1.563 85.123 156.663 -21.404 165.225 -4.766 -1.520 151.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.500S 2017-04-16T22:04:35.000+02:00 -18.78822 -18.78641 -18.77857 -18.77570 -18.76922 -18.76218 -9.99571 -9.96725 -9.96626 -9.96595 -9.96311 -9.95988 -9.95031 -0.97719 -0.96341 -0.95534 -0.93582 -0.92936 -0.92902 -0.72760 -0.69956 -0.64546 -0.62886 -0.58061 -0.55221 -0.52245 -0.48251 -0.47165 -0.46133 -0.45728 -0.44696 -0.43413 -0.43011 -0.42118 -0.39885 -0.38667 -0.38193 -0.37212 -0.35974 -0.34795 -0.33350 -0.30532 -0.30034 -0.29567 -0.29118 -0.28612 -0.26020 -0.24707 -0.23379 -0.22879 -0.22274 -0.21796 -0.08044 0.00429 0.01350 0.04506 0.06593 0.07692 0.08432 0.09252 0.09477 0.09999 0.11888 0.12102 0.13042 0.13981 0.14106 0.14989 0.15692 0.16237 0.17502 0.17876 0.19002 0.19860 0.20533 0.21708 0.22742 0.24157 0.25789 0.27978 0.29416 0.29621 0.30346 0.31460 0.31735 0.34798 0.35647 0.37140 0.37847 0.38395 0.39559 0.42091 0.44044 0.45685 0.46784 0.47664 0.49070 0.51066 0.52473 0.59405 0.60973 0.64229 0.65204 0.66329 0.66799 0.69422 0.73440 0.74342 0.75279 0.77845 0.78641 0.79366 0.82046 0.83514 0.84707 0.87648 0.90024 0.91748 0.92716 0.93343 0.95965 0.96846 0.97873 0.98611 1.02590 1.04036 1.04193 1.05824 1.07682 1.09173 1.10291 1.11353 1.12710 1.15537 1.15969 1.21062 1.25394 1.30866 1.42098 1.59504 1.63519 1.68105 1.69792 1.72366 1.77441 22.37357 22.47945 22.50845 22.54839 22.57855 22.61375 22.63970 41.45119 41.47956 41.49564 41.50628 41.51655 41.54183 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 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.327784 -0.424571 -0.481108 -0.457991 -0.448585 -0.221083 -0.125848 -0.078523 -0.074657 -0.140498 -0.403886 -0.075676 -0.523965 0.262519 0.289026 0.190908 0.230269 0.238500 0.235350 0.351602 0.204762 0.369902 0.363601 0.219214 0.250090 0.230715 0.347718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.327784 -0.072969 -0.111206 -0.094390 -0.100867 -0.221083 0.136670 0.210503 0.116250 0.089772 0.069964 0.129085 0.176054 0.00000 -1.11437844e+00 1.50560315e+00 -9.15760806e-01 1.10019649e+02 -6.92238797e+00 9.84027010e+01 -9.28921174e-01 -1.56332350e+00 8.51231765e+01 -12.0632 -3.9847 0.0003 0.0006 0.0010 10.0569 49.2446 55.7382 71.6618 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 49.1878 55.6370 71.6506 72.2375 89.7356 117.0659 152.0619 156.3600 168.1712 217.0435 244.7090 258.9460 281.2835 304.7799 306.9472 333.1097 387.5649 414.1408 460.6121 505.4744 526.0667 549.5915 571.6585 613.7263 697.3787 709.8358 803.2264 833.2368 864.1454 911.1278 951.1187 964.0614 1001.8551 1021.0782 1031.7980 1061.7943 1068.3831 1082.6524 1098.3796 1118.7917 1131.0361 1156.8197 1194.8802 1215.8350 1257.5277 1263.3445 1283.9458 1303.9327 1318.8554 1324.8722 1329.6374 1343.3718 1363.4668 1364.3325 1382.2487 1402.0752 1439.2676 1453.8575 1456.7617 1484.7815 1603.2283 2916.8267 2929.8839 2959.1031 2993.9583 3013.6213 3050.7039 3057.8776 3068.3153 3095.7509 3110.0561 3386.5134 3466.1904 3481.4596 3568.3265 6.8696 5.3176 3.9042 3.4258 4.9105 3.6625 3.0723 1.5488 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