Gaussian 09 GINC-KIMIK2021 CBGUSER 000103820 EM64L-G09RevD.01 29-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 178.12319999999994 0 1 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27744.inp" -scrdir="/scratch/" chk=000103820.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 000103820 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 4 8 7 26 5 8 5 6 15 7 16 9 10 17 18 11 12 19 13 20 21 22 23 14 24 14 25 27 1.4276 1.3521 1.4177 0.9724 1.4751 1.2945 1.5274 1.5086 1.098 1.5198 1.0983 1.3966 1.3967 1.0953 1.0938 1.484 1.3949 1.0868 1.3949 1.0865 1.0931 1.0931 1.0933 1.395 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 5 1 1 1 5 5 6 3 3 3 4 4 7 4 4 9 2 2 2 5 5 17 1 1 3 6 6 12 6 6 13 8 8 8 21 21 22 9 9 14 10 10 14 12 12 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 26 8 5 6 15 6 15 15 4 7 16 7 16 16 9 10 10 5 17 18 17 18 18 3 11 11 12 19 19 13 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 27 27 104.304 107.5334 103.1367 103.4748 111.2542 106.4896 113.6791 112.2228 109.3793 104.5167 109.8565 107.2907 113.0674 112.3006 109.5338 120.134 120.1246 119.7414 108.7836 108.2665 108.0542 111.9793 111.1852 108.4546 119.9007 114.8482 125.2487 120.1322 120.5823 119.2855 120.1279 121.4182 118.4503 109.6008 109.5254 110.1827 109.5938 108.926 108.9954 119.9993 120.0051 119.9956 120.0039 120.015 119.9809 119.9954 119.9976 120.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 26 26 26 8 8 8 5 5 1 1 1 6 6 6 15 15 15 1 1 5 5 15 15 3 3 3 4 4 4 16 16 16 4 4 10 10 4 4 9 9 1 1 1 3 3 3 6 6 19 19 6 6 20 20 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 8 8 7 7 7 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 15 3 11 5 17 18 4 7 16 1 11 3 7 16 3 7 16 3 7 16 9 10 9 10 9 10 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 21 22 23 21 22 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 27 18.6739 141.1077 -99.7849 -9.9698 169.5051 -59.0603 62.8482 -179.8804 15.7956 137.385 -103.6194 -4.352 176.2314 -21.4885 -140.9361 94.4903 -142.2933 98.259 -26.3145 92.917 -26.5306 -151.1042 153.6438 -26.327 -90.0235 90.0056 36.2782 -143.6927 63.2087 -56.4142 -177.9166 179.5337 59.9109 -61.5915 -54.4 -174.0229 64.4747 -179.99 -0.0069 -0.019 179.9641 -179.9998 -0.7036 0.0293 179.3255 57.6642 -62.5992 177.5133 -122.8932 116.8434 -3.0441 0.0058 -179.994 -179.9775 0.0227 -0.0263 179.8222 -179.3432 0.5054 -0.0028 -179.9525 179.997 0.0474 0.013 179.9627 -179.8356 0.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 6105 NPrTT= 31209 LenC2= 5698 LenP2D= 19533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00195 0.00343 0.00965 0.01028 0.01625 0.01773 0.02141 0.02149 0.02154 0.02156 0.02165 0.02170 0.02190 0.02238 0.02293 0.04241 0.04321 0.05095 0.05424 0.05502 0.05918 0.07494 0.07529 0.07610 0.08814 0.11536 0.13712 0.14138 0.15682 0.15984 0.16000 0.16002 0.16017 0.16028 0.16087 0.16186 0.16584 0.16908 0.19107 0.21999 0.22012 0.22103 0.23218 0.23609 0.25485 0.26663 0.29742 0.30176 0.30487 0.32462 0.33901 0.33983 0.34182 0.34331 0.34433 0.34464 0.34496 0.34637 0.35207 0.35238 0.35265 0.35276 0.35504 0.39778 0.41932 0.42241 0.42448 0.46146 0.46374 0.46493 0.47051 0.48558 0.52772 0.65122 RFO step: Lambda=-2.33476787D-08. 1 2 0.00130148 0.00000094 0.00000063 0.00000014 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 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 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 2.87535 2.67404 2.75825 1.88119 2.84243 2.46672 2.96964 2.85709 2.09023 2.91529 2.08794 2.67509 2.68165 2.10341 2.08613 2.82729 2.67110 2.07355 2.66514 2.07248 2.08668 2.08654 2.07765 2.67015 2.07028 2.67559 2.07050 2.07046 1.85077 1.85303 1.87749 1.79566 1.91781 1.83895 2.02328 1.94693 1.92773 1.85021 1.88566 1.89060 1.98837 1.94887 1.89648 2.09914 2.10486 2.07915 1.92308 1.94096 1.85170 1.90576 1.93851 1.90356 2.05030 2.00613 2.22674 2.10454 2.08746 2.09118 2.10125 2.09099 2.09089 1.92551 1.92773 1.91528 1.87182 1.91165 1.91135 2.09421 2.09347 2.09550 2.09746 2.09290 2.09283 2.08972 2.09684 2.09662 0.02398 2.18872 -2.01765 -0.02278 3.12453 -0.77419 1.34153 -2.87402 0.00727 2.14515 -2.08662 0.00969 -3.13844 -0.01921 -2.09040 2.03622 -2.11257 2.09943 -0.05714 1.94414 -0.12704 -2.28361 2.07692 -1.07377 -2.18049 0.95201 0.05547 -3.09522 0.97147 -1.16513 3.01816 3.02231 0.88571 -1.21418 -1.07617 3.07042 0.97053 3.12576 -0.01844 -0.00687 3.13211 -3.13365 0.02017 -0.00104 -3.13041 1.01588 -1.05053 3.12375 -2.11932 2.09746 -0.01145 0.00853 -3.13826 -3.13044 0.00595 0.00730 -3.13553 3.13666 -0.00616 -0.00223 3.13735 -3.13862 0.00096 -0.00564 3.13796 3.13718 -0.00240 -0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00007 0.00002 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00006 0.00007 -0.00003 0.00002 -0.00009 0.00000 0.00000 -0.00003 0.00008 -0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00011 0.00002 -0.00008 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00050 0.00049 0.00045 -0.00022 -0.00032 0.00088 0.00089 0.00092 0.00050 0.00060 0.00057 -0.00019 -0.00008 -0.00060 -0.00065 -0.00067 -0.00065 -0.00070 -0.00071 -0.00052 -0.00057 -0.00058 0.00104 0.00071 0.00105 0.00072 0.00097 0.00064 -0.00072 -0.00071 -0.00064 -0.00067 -0.00066 -0.00059 -0.00068 -0.00067 -0.00060 -0.00027 -0.00014 0.00005 0.00018 0.00024 0.00013 -0.00009 -0.00019 0.00007 0.00007 0.00006 -0.00004 -0.00004 -0.00005 0.00003 -0.00001 -0.00010 -0.00014 0.00004 0.00007 0.00014 0.00017 -0.00009 -0.00011 -0.00004 -0.00006 0.00005 0.00007 0.00002 0.00004 -0.00005 -0.00009 -0.00003 0.00002 0.00010 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00005 0.00000 0.00007 -0.00004 0.00003 -0.00012 0.00006 -0.00002 0.00004 -0.00008 0.00000 -0.00005 0.00010 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00003 -0.00002 0.00002 0.00009 -0.00012 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00005 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00109 0.00115 0.00124 -0.00078 -0.00032 0.00010 0.00003 0.00004 0.00068 0.00068 0.00079 0.00005 -0.00047 -0.00107 -0.00110 -0.00120 -0.00117 -0.00120 -0.00130 -0.00116 -0.00120 -0.00129 0.00013 0.00030 0.00019 0.00036 0.00010 0.00027 -0.00025 -0.00022 -0.00018 -0.00025 -0.00022 -0.00018 -0.00024 -0.00020 -0.00016 0.00013 0.00006 -0.00003 -0.00010 -0.00014 -0.00007 0.00002 0.00010 -0.00020 -0.00019 -0.00020 0.00031 0.00032 0.00031 0.00000 0.00002 0.00007 0.00010 0.00002 0.00000 -0.00006 -0.00007 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00010 -0.00013 -0.00010 0.00004 0.00004 0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00004 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00002 0.00013 0.00004 0.00000 -0.00010 -0.00003 -0.00002 0.00004 -0.00011 0.00008 -0.00009 0.00009 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00015 -0.00003 -0.00005 -0.00005 0.00000 0.00010 -0.00010 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00159 0.00164 0.00169 -0.00100 -0.00064 0.00098 0.00092 0.00095 0.00118 0.00129 0.00136 -0.00014 -0.00055 -0.00167 -0.00176 -0.00187 -0.00182 -0.00190 -0.00201 -0.00168 -0.00176 -0.00188 0.00117 0.00102 0.00124 0.00108 0.00107 0.00091 -0.00097 -0.00093 -0.00082 -0.00092 -0.00089 -0.00077 -0.00091 -0.00087 -0.00076 -0.00013 -0.00007 0.00002 0.00008 0.00009 0.00007 -0.00006 -0.00009 -0.00012 -0.00012 -0.00013 0.00028 0.00029 0.00027 0.00003 0.00002 -0.00003 -0.00005 0.00005 0.00007 0.00008 0.00009 -0.00004 -0.00009 -0.00002 -0.00008 0.00000 0.00005 -0.00002 0.00003 2.87525 2.67391 2.75815 1.88123 2.84247 2.46676 2.96963 2.85704 2.09025 2.91531 2.08798 2.67512 2.68163 2.10343 2.08615 2.82729 2.67109 2.07355 2.66515 2.07248 2.08670 2.08653 2.07765 2.67017 2.07027 2.67556 2.07051 2.07046 1.85081 1.85306 1.87744 1.79564 1.91794 1.83899 2.02328 1.94683 1.92770 1.85019 1.88570 1.89049 1.98845 1.94878 1.89657 2.09919 2.10480 2.07916 1.92307 1.94096 1.85185 1.90573 1.93846 1.90351 2.05029 2.00623 2.22664 2.10453 2.08742 2.09123 2.10125 2.09099 2.09087 1.92553 1.92775 1.91525 1.87179 1.91165 1.91137 2.09420 2.09349 2.09548 2.09745 2.09288 2.09286 2.08973 2.09683 2.09662 0.02556 2.19037 -2.01596 -0.02378 3.12388 -0.77321 1.34245 -2.87306 0.00845 2.14643 -2.08526 0.00955 -3.13899 -0.02089 -2.09215 2.03435 -2.11439 2.09753 -0.05916 1.94246 -0.12880 -2.28549 2.07809 -1.07275 -2.17925 0.95309 0.05653 -3.09431 0.97049 -1.16606 3.01734 3.02138 0.88483 -1.21495 -1.07708 3.06955 0.96977 3.12563 -0.01852 -0.00685 3.13219 -3.13355 0.02024 -0.00111 -3.13050 1.01575 -1.05064 3.12361 -2.11904 2.09775 -0.01118 0.00857 -3.13824 -3.13047 0.00590 0.00735 -3.13546 3.13674 -0.00607 -0.00227 3.13726 -3.13864 0.00089 -0.00564 3.13801 3.13716 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004871 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.346915e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 4 8 7 26 5 8 5 6 15 7 16 9 10 17 18 11 12 19 13 20 21 22 23 14 24 14 25 27 1.5216 1.415 1.4596 0.9955 1.5041 1.3053 1.5715 1.5119 1.1061 1.5427 1.1049 1.4156 1.4191 1.1131 1.1039 1.4961 1.4135 1.0973 1.4103 1.0967 1.1042 1.1041 1.0994 1.413 1.0955 1.4159 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 5 1 1 1 5 5 6 3 3 3 4 4 7 4 4 9 2 2 2 5 5 17 1 1 3 6 6 12 6 6 13 8 8 8 21 21 22 9 9 14 10 10 14 12 12 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 26 8 5 6 15 6 15 15 4 7 16 7 16 16 9 10 10 5 17 18 17 18 18 3 11 11 12 19 19 13 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 27 27 106.0414 106.171 107.5721 102.8838 109.8823 105.3639 115.9255 111.5508 110.4511 106.0095 108.0402 108.3236 113.9252 111.6622 108.6602 120.272 120.5995 119.1265 110.1845 111.2091 106.0944 109.1922 111.0683 109.0662 117.4734 114.9427 127.583 120.5814 119.6024 119.816 120.3926 119.8047 119.799 110.3234 110.4508 109.7374 107.2475 109.5295 109.5122 119.9892 119.9469 120.0632 120.1756 119.9141 119.9103 119.7321 120.1402 120.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 26 26 26 8 8 8 5 5 1 1 1 6 6 6 15 15 15 1 1 5 5 15 15 3 3 3 4 4 4 16 16 16 4 4 10 10 4 4 9 9 1 1 1 3 3 3 6 6 19 19 6 6 20 20 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 8 8 7 7 7 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 15 3 11 5 17 18 4 7 16 1 11 3 7 16 3 7 16 3 7 16 9 10 9 10 9 10 2 17 18 2 17 18 2 17 18 12 19 12 19 13 20 13 20 21 22 23 21 22 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 1.3737 125.4047 -115.6029 -1.305 179.0223 -44.3579 76.864 -164.669 0.4166 122.9078 -119.5545 0.5553 -179.8192 -1.1009 -119.7708 116.6666 -121.0415 120.2885 -3.274 111.3911 -7.2788 -130.8414 118.9987 -61.5223 -124.9328 54.5461 3.178 -177.343 55.6609 -66.757 172.9279 173.1656 50.7477 -69.5675 -61.66 175.9222 55.607 179.093 -1.0567 -0.3936 179.4567 -179.5447 1.1557 -0.0599 -179.3594 58.2056 -60.1907 178.9775 -121.4279 120.1758 -0.6561 0.489 -179.809 -179.361 0.341 0.418 -179.6524 179.7176 -0.3528 -0.1278 179.7568 -179.8294 0.0552 -0.3232 179.7921 179.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619027 0.000000 2.291074 2.860907 0.000000 1.427564 3.765302 2.374486 0.000000 2.320982 2.388973 1.475072 1.527373 0.000000 2.423867 4.613186 3.651636 1.508578 2.541544 0.000000 3.595362 1.417658 2.451266 2.542015 1.519834 3.444563 0.000000 1.352124 4.082155 1.294495 2.195444 2.172443 3.448198 3.392406 0.000000 3.680599 4.950615 4.693706 2.518299 3.374468 1.396627 3.747457 4.671218 0.000000 2.790191 5.538742 4.220051 2.518213 3.374215 1.396667 4.552751 3.814071 2.415905 0.000000 2.390993 5.301061 2.468868 3.579345 3.631470 4.742700 4.766976 1.483996 6.018978 4.875620 0.000000 4.806256 6.089680 5.929008 3.801552 4.605305 2.419101 5.004590 5.862000 1.394852 2.789711 7.154374 0.000000 4.163992 6.576649 5.561547 3.801516 4.605078 2.419125 5.632901 5.204809 2.789665 1.394901 6.223265 2.415939 0.000000 4.999640 6.815953 6.293148 4.301993 5.110709 2.793415 5.821513 6.082625 2.416032 2.416000 7.241255 1.394951 1.394800 0.000000 2.033049 3.994955 2.926955 1.097973 2.192473 2.140232 2.624362 2.755431 2.672150 3.342688 4.008753 4.033180 4.505578 4.779869 0.000000 2.892150 2.597609 2.084505 2.193691 1.098309 2.631926 2.152312 2.775516 3.465334 3.135276 4.145033 4.468832 4.217946 4.781449 3.072621 0.000000 3.732636 2.045193 2.703000 2.822606 2.180745 3.953382 1.095296 3.493138 4.217011 5.158978 4.726996 5.556445 6.301261 6.468122 2.507990 3.077422 0.000000 4.123532 2.041395 3.410391 2.822975 2.169752 3.284190 1.093802 4.213993 3.182298 4.481305 5.654464 4.328754 5.356553 5.293580 2.821317 2.531975 1.776108 0.000000 4.047029 4.637915 4.785361 2.731962 3.443550 2.162471 3.382532 4.909800 1.086822 3.405560 6.294998 2.147066 3.876427 3.396084 2.508316 3.747433 3.679938 2.674559 0.000000 2.487062 5.708813 3.930916 2.746269 3.452431 2.170959 4.843187 3.350181 3.410612 1.086455 4.185131 3.875840 2.137777 3.389824 3.688552 3.190113 5.425210 4.999029 4.319029 0.000000 2.658043 6.029515 3.179448 3.986161 4.173636 4.877051 5.486974 2.117900 6.235379 4.695197 1.093112 7.223989 5.945693 7.100821 4.572138 4.476163 5.587099 6.291726 6.680272 3.830575 0.000000 2.692149 5.852493 3.147038 3.889758 4.201358 5.108128 5.178110 2.116918 6.295676 5.362232 1.093069 7.468387 6.700422 7.642459 4.045554 4.891806 4.923530 6.038097 6.477998 4.764588 1.786359 0.000000 3.312985 5.241710 2.609047 4.315135 4.006537 5.546023 4.986584 2.125317 6.794861 5.713481 1.093264 7.962329 7.062051 8.077762 4.744215 4.460167 4.938422 5.977481 7.008821 5.010616 1.779143 1.779877 0.000000 5.768155 6.617276 6.790805 4.671045 5.407664 3.402968 5.562097 6.803452 2.154109 3.875748 8.128139 1.086037 3.400090 2.154097 4.739064 5.303571 6.061518 4.735475 2.469598 4.961850 8.254053 8.396812 8.920831 0.000000 4.798962 7.398963 6.212989 4.671194 5.406835 3.403172 6.543454 5.775215 3.875809 2.154348 6.627044 3.400116 1.086146 2.153894 5.444102 4.923631 7.241988 6.334146 4.962564 2.455862 6.180059 7.152890 7.451561 4.296925 0.000000 4.527062 0.972433 2.451388 3.953978 2.529474 5.002945 1.945766 3.729363 5.548109 5.833543 4.761157 6.743577 6.980231 7.378889 4.218852 2.827704 2.297818 2.840907 5.302963 5.831265 5.541447 5.334261 4.541084 7.358105 7.739813 0.000000 6.053569 7.775207 7.350446 5.388098 6.162349 3.879520 6.831086 7.139623 3.400250 3.400281 8.263922 2.154175 2.154137 1.086105 5.844978 5.767851 7.499166 6.239673 4.290995 4.282541 8.061831 8.671069 9.103547 2.480911 2.480726 8.372245 0.000000 1.0809062 0.4712297 0.3583607 -9.94102 -9.93188 -9.92052 -9.90993 -9.90892 -9.90759 -9.90661 -9.90604 -9.90303 -1.04541 -0.93951 -0.85157 -0.79748 -0.74909 -0.69335 -0.68683 -0.66448 -0.62433 -0.56619 -0.56038 -0.54648 -0.51474 -0.49061 -0.47245 -0.44879 -0.44027 -0.42269 -0.41259 -0.40279 -0.38838 -0.38661 -0.38036 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22.64764 22.67386 22.69179 22.79690 31.53887 41.51253 41.55323 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 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 -18.81056 -18.74640 -13.99327 -9.99399 -9.96791 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0.01158 0.00488 0.01051 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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1.13230 0.85929 0.94706 0.90698 1.07017 1.12746 1.26548 0.21477 0.29918 0.41509 1.13226 0.85957 0.94240 0.88815 1.06290 1.20534 1.20568 0.26338 0.44297 0.42223 1.15984 0.83021 0.88818 0.77741 1.02966 0.93333 0.94633 0.23862 0.04257 0.27691 1.17431 0.81386 0.74290 0.61465 0.91541 0.72953 0.96401 0.05423 0.01348 0.18865 1.17430 0.81393 0.74065 0.56431 0.81031 0.89763 0.92804 0.06825 0.06105 0.23239 1.17434 0.81392 0.75770 0.36965 0.89368 0.88501 0.83692 -0.14267 -0.08106 0.02174 1.17433 0.81418 0.74600 0.59225 0.89845 0.87029 0.85398 0.19359 0.11121 0.10695 1.17449 0.81397 0.80068 0.23882 0.79526 0.93859 0.79408 0.06209 0.01786 0.14293 1.17433 0.81403 0.75110 0.53228 0.92332 0.87956 0.83858 0.08409 0.19849 0.23690 1.17434 0.81400 0.75134 0.54565 0.93081 0.88170 0.82499 0.09028 0.19083 0.18976 1.17412 0.81431 0.72709 0.69879 0.92460 0.89927 0.94569 0.19280 0.17290 0.20985 1.17438 0.81411 0.75592 0.51057 0.92456 0.87730 0.82388 0.05468 0.14367 0.15581 1.17438 0.81410 0.75645 0.50698 0.92078 0.87558 0.82811 -0.00340 0.14818 0.20605 1.17438 0.81413 0.75595 0.51947 0.93976 0.86351 0.82202 0.14782 0.06327 0.14333 0.52084 0.23455 0.51557 0.18836 0.52058 0.28350 0.52139 0.25287 0.52070 0.24299 0.51760 0.22838 0.50881 0.25090 0.50916 0.24949 0.50859 0.23725 0.52035 0.24604 0.52034 0.24699 0.49064 0.15138 0.52019 0.24411 1.0448 -1.9583 -1.3052 2.5749 -76.2598 -87.0536 -82.3361 8.9345 4.8024 -8.7793 5.6234 -5.1704 -0.4529 8.9345 4.8024 -8.7793 32.1230 -43.6940 -3.0909 15.9784 -13.8864 0.9324 1.8435 -2.9123 -7.4586 -5.1668 -2504.0214 -1230.6896 -268.0512 27.7982 31.1608 95.1472 -46.4352 2.8249 8.8091 -625.3747 -505.7343 -227.7166 -27.6519 17.2874 -6.1609 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 0 178.12319999999994 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621792 0.000000 2.326049 2.832436 0.000000 1.521570 3.879410 2.456783 0.000000 2.418883 2.462578 1.504150 1.571466 0.000000 2.483094 4.934148 3.602094 1.511904 2.613975 0.000000 3.563552 1.459604 2.465692 2.610704 1.542707 3.733683 0.000000 1.415043 4.018786 1.305332 2.346796 2.269777 3.464180 3.365865 0.000000 3.572418 5.813291 4.884798 2.539212 3.735506 1.415598 4.502929 4.725782 0.000000 3.073216 5.463538 3.855107 2.546346 3.165563 1.419070 4.529236 3.747736 2.444020 0.000000 2.454871 5.186051 2.514873 3.745538 3.741881 4.741003 4.725347 1.496140 5.974368 4.849882 0.000000 4.753038 6.967911 6.043892 3.841246 4.916449 2.457203 5.746919 5.884793 1.413484 2.825546 7.062048 0.000000 4.383379 6.679697 5.243169 3.842191 4.497030 2.455171 5.767663 5.126561 2.821688 1.410333 6.132715 2.446535 0.000000 5.083547 7.349298 6.195063 4.351820 5.228640 2.839971 6.289981 6.052787 2.447659 2.449719 7.131817 1.412982 1.415860 0.000000 2.104866 4.062103 3.155684 1.106102 2.229337 2.162859 2.635626 3.017536 2.619366 3.458818 4.319987 4.030802 4.617629 4.848439 0.000000 3.161882 2.714839 2.127957 2.229829 1.104888 2.662086 2.165978 2.996501 3.795406 2.815779 4.397956 4.743826 4.003318 4.831493 3.030793 0.000000 3.479133 2.131876 2.757143 2.781946 2.178962 4.122686 1.113078 3.354935 4.787559 5.101009 4.570861 6.138458 6.384973 6.830072 2.459900 3.084374 0.000000 4.211372 2.059729 3.437533 2.954915 2.196142 3.750338 1.103933 4.275067 4.223893 4.634866 5.700663 5.374311 5.704751 6.022878 2.817722 2.489353 1.805655 0.000000 3.812958 5.827209 5.174197 2.742509 3.980953 2.177734 4.424422 5.009480 1.097276 3.438873 6.263130 2.178141 3.918933 3.440653 2.354410 4.256450 4.507750 4.059992 0.000000 2.940653 5.193500 3.284210 2.756166 2.978277 2.182578 4.474652 3.220249 3.439151 1.096711 4.194446 3.922233 2.174656 3.441902 3.824909 2.571937 5.085083 4.793972 4.346696 0.000000 2.729657 6.030861 3.227879 4.111849 4.316543 4.799259 5.506632 2.146006 6.026507 4.670820 1.104225 6.954061 5.810003 6.863093 4.800874 4.810833 5.451303 6.405331 6.448345 3.974589 0.000000 2.746020 5.651836 3.223085 4.110997 4.314215 5.213242 5.089334 2.147551 6.297768 5.541188 1.104147 7.454308 6.819533 7.682678 4.431737 5.133629 4.692835 6.055876 6.424009 5.035114 1.778048 0.000000 3.382966 5.103673 2.663595 4.480755 4.109343 5.519957 4.955847 2.135001 6.818790 5.526585 1.099446 7.904943 6.815089 7.905649 5.085834 4.671674 4.866092 6.002705 7.127813 4.738362 1.799938 1.799683 0.000000 5.653879 7.750622 7.014675 4.716035 5.825464 3.447551 6.492225 6.847509 2.178120 3.921087 8.022732 1.095544 3.440770 2.178916 4.709725 5.695551 6.816576 6.002036 2.505969 5.017774 7.932879 8.335173 8.896499 0.000000 5.097961 7.289156 5.760599 4.719782 5.191571 3.446602 6.527877 5.664465 3.917340 2.175028 6.527778 3.439384 1.095662 2.179960 5.587760 4.578055 7.210674 6.524223 5.014572 2.501767 6.083810 7.308456 7.119358 4.346470 0.000000 4.385272 0.995483 2.291435 3.956811 2.485987 5.093300 1.982618 3.512326 6.145080 5.479737 4.501794 7.312768 6.762888 7.583684 4.290229 2.799801 2.473370 2.858065 6.246900 5.029760 5.369769 5.024626 4.272997 8.175461 7.289467 0.000000 6.143640 8.352715 7.244864 5.447454 6.289694 3.935610 7.332213 7.102775 3.441430 3.442269 8.131499 2.179821 2.182278 1.095639 5.923300 5.824489 7.899564 7.011201 4.346428 4.345959 7.790656 8.695859 8.897306 2.511940 2.512137 8.602393 0.000000 1.0870828 0.4255166 0.3549197 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= 164 164 164 164 164 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 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= 6105 NPrTT= 31209 LenC2= 5673 LenP2D= 19339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.75D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.072285526963 -631.121688013222 -0.049402486259 -631.260079082194 -0.138391068972 -630.812494028157 0.447585054037 -631.262699592329 -0.450205564172 -631.314284020970 -0.051584428641 -631.314641298744 -0.000357277774 -631.314747518358 -0.000106219615 -631.314750192440 -0.000002674081 -631.314647409037 0.000102783403 -631.314647571262 -0.000000162225 -631.314647594253 -0.000000022992 -631.314647706023 -0.000000111769 -631.314647718479 -0.000000012456 -631.314647718931 -0.000000000452 -631.314647718992 -0.000000000060 -631.314647718987 0.000000000005 -631.314647719 17 6.293376548048e+02 -3.224436897520e+03 1.087797637023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11053538e-01 -7.70473301e-01 -5.13493287e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017898551 -0.033206765 -0.010920056 -0.001211646 0.028919547 0.016392791 -0.007333536 0.003174177 0.006546241 0.038243437 0.023506758 -0.006065417 0.002120710 0.020104734 -0.003662659 -0.013467300 -0.004247199 -0.005745099 0.006099892 -0.002523506 -0.003224481 -0.054538529 -0.025141411 0.011441778 -0.001309307 0.006807749 -0.005819241 -0.001673217 -0.008039540 0.009222365 -0.004212020 0.001353606 0.002042321 0.005842127 0.008351470 -0.003246444 0.003225665 -0.005737863 0.006022135 0.013595528 0.000144737 0.003047904 -0.001913622 0.006426674 -0.006459752 0.004976680 0.004150155 0.003559667 0.000494144 -0.007352061 -0.013205935 0.005110472 0.004887948 0.001688961 -0.003231955 0.003999433 -0.005158943 -0.006003755 -0.003519456 -0.001158323 0.002280308 -0.007800558 0.000816082 -0.000629727 -0.005992371 -0.005831473 -0.003170812 0.001489341 0.001917414 0.003857211 0.004627657 -0.002524219 0.002269700 -0.004669339 0.003900229 -0.013905298 -0.009712568 0.005086146 0.006586296 -0.000001348 0.001338010 0.054538529 0.011665078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.333917980939 -631.333941584574 -0.000023603635 -631.333941428454 0.000000156120 -631.333941711499 -0.000000283045 -631.333941737514 -0.000000026015 -631.333941749944 -0.000000012430 -631.333941750104 -0.000000000160 -631.333941750127 -0.000000000023 -631.333941750122 0.000000000005 -631.333941750 9 6.282669953633e+02 -3.189539075638e+03 1.071102296158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.801817 -18.747746 -13.999053 -9.998882 -9.973762 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57.381849 80.069078 105.851198 105.845313 6.282669953633D+02 PT1949.100S 2017-07-29T07:56:46.000+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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.237800 -0.424868 -0.123060 -0.211044 -0.290866 0.470760 -0.361226 0.221237 -0.432702 -0.393704 -0.759429 -0.234872 -0.227215 -0.243635 0.244613 0.296063 0.195924 0.225741 0.236311 0.254027 0.240282 0.241341 0.254164 0.233610 0.232670 0.357983 0.235694 0.00000 -9.94551 -9.94299 -9.92648 -9.91774 -9.91694 -9.91669 -9.91651 -9.91616 -9.91196 -0.99187 -0.91991 -0.83465 -0.79061 -0.73899 -0.69166 -0.68530 -0.66258 -0.61724 -0.56662 -0.55421 -0.53810 -0.50744 -0.47877 -0.45929 -0.44220 -0.42810 -0.42254 -0.40630 -0.39991 -0.38516 -0.38408 -0.37917 -0.36445 -0.36005 -0.34403 -0.33379 -0.32450 -0.32100 -0.31066 -0.30621 -0.27362 -0.24244 -0.23664 -0.23146 -0.22076 -0.20862 -0.05713 -0.04843 -0.03238 0.03632 0.06649 0.08171 0.08778 0.09706 0.10489 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13249 0.85918 0.95653 0.92254 1.07876 1.09655 1.21283 0.28281 0.32504 0.39575 1.13236 0.85949 0.94755 0.90382 1.13175 1.13960 1.16586 0.35890 0.39585 0.40426 1.15984 0.83026 0.88433 0.78210 0.99993 0.90487 0.99396 0.26726 0.04472 0.26412 1.17447 0.81385 0.73995 0.66664 0.88385 0.72290 0.93752 0.05824 0.07983 0.19946 1.17439 0.81398 0.73692 0.59647 0.82564 0.86143 0.90629 0.09918 0.04533 0.22829 1.17438 0.81399 0.75826 0.37176 0.89571 0.82145 0.87760 -0.17830 0.06295 -0.15365 1.17442 0.81420 0.74428 0.60943 0.84152 0.89998 0.84146 0.15390 0.13127 0.10896 1.17463 0.81404 0.80445 0.26557 0.77866 0.91615 0.77966 0.07691 0.00274 0.14430 1.17440 0.81404 0.75294 0.55713 0.91993 0.80781 0.88324 0.08309 0.23976 0.21558 1.17438 0.81401 0.75228 0.56258 0.93340 0.80616 0.87368 0.10682 0.20150 0.15068 1.17415 0.81435 0.72596 0.71429 0.92091 0.88243 0.94794 0.19256 0.15753 0.21462 1.17442 0.81415 0.75564 0.52548 0.92625 0.80217 0.87601 0.07094 0.18605 0.08885 1.17442 0.81412 0.75568 0.52690 0.91407 0.80467 0.88544 -0.02772 0.21263 0.17115 1.17443 0.81416 0.75663 0.53483 0.93764 0.79568 0.86609 0.13085 0.16554 0.06253 0.51640 0.25675 0.51393 0.20613 0.51373 0.29959 0.51535 0.26697 0.51572 0.25213 0.51537 0.24074 0.50357 0.25159 0.50375 0.25182 0.50536 0.24319 0.51577 0.25418 0.51565 0.25566 0.47738 0.16519 0.51548 0.25216 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.262489 -0.439416 -0.131387 -0.276694 -0.287920 0.555842 -0.319422 0.242889 -0.447905 -0.375499 -0.744744 -0.219948 -0.231374 -0.238380 0.226848 0.279948 0.186678 0.217688 0.232148 0.243890 0.244837 0.244424 0.251452 0.230050 0.228695 0.357433 0.232358 0.00000 7.49588450e-01 -7.93010661e-01 -4.68425755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9053 -2.0156 -1.1906 3.0183 -77.7275 -88.1617 -81.6223 11.5708 4.8825 -9.2928 4.7763 -5.6579 0.8816 11.5708 4.8825 -9.2928 51.7840 -44.7275 0.2683 16.1875 -38.0543 -8.7707 12.3577 -1.7014 -10.0670 -2.9549 -2640.6710 -1070.4402 -392.8774 153.7787 45.0564 187.2155 -63.4357 30.4286 -36.3934 -720.1112 -527.2971 -239.7255 -53.4129 48.0912 18.8643 0 -631.3339418 5.69E-9 1.922E-5 3.5510616,-4.2064795,0.6554178,8.6025808,3.630054,-6.9089862 C01 [X(C11H13N1O2)] 0.7495885 -0.7930107 -0.4684258 @ -0.000021735 0.000027196 0.000058851 0.000005758 0.000001236 -0.000022479 -0.000040846 -0.000000052 0.000044368 0.000016691 -0.000059332 -0.000011820 0.000004924 0.000039733 0.000001223 -0.000006628 0.000024693 -0.000044903 -0.000005924 0.000004511 0.000023399 0.000047838 -0.000011155 -0.000088145 0.000010420 -0.000006440 0.000000290 0.000002863 -0.000002880 0.000007938 -0.000011986 0.000010649 0.000023595 0.000003660 0.000000456 -0.000000655 -0.000005775 -0.000000169 0.000002754 -0.000003681 -0.000000417 -0.000005415 -0.000006723 0.000004172 0.000001554 0.000006866 -0.000012738 0.000001864 0.000003096 -0.000000229 -0.000007760 0.000008626 0.000000501 -0.000004256 -0.000007866 -0.000002997 -0.000001036 -0.000002153 0.000001643 0.000003505 -0.000001213 -0.000006806 0.000001811 0.000001686 -0.000003251 0.000003132 0.000001856 0.000006942 0.000005205 0.000000918 -0.000003815 -0.000002041 0.000000928 -0.000001918 0.000000442 -0.000003183 -0.000006064 0.000012044 0.000001584 -0.000003469 -0.000003467 178.12319999999994 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000103820 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28474.inp" -scrdir="/scratch/" chk=000103820-Freq.chk nprocshared=4 mem=3GB #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 000103820 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000138 0.000040 0.094188 0.029983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.124887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.8358147450 166 388 166 51 51 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 0 178.12319999999994 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621792 0.000000 2.326050 2.832436 0.000000 1.521571 3.879410 2.456783 0.000000 2.418883 2.462578 1.504149 1.571466 0.000000 2.483094 4.934148 3.602093 1.511904 2.613975 0.000000 3.563553 1.459604 2.465692 2.610705 1.542708 3.733683 0.000000 1.415043 4.018786 1.305333 2.346797 2.269777 3.464179 3.365866 0.000000 3.572418 5.813291 4.884798 2.539212 3.735506 1.415599 4.502929 4.725782 0.000000 3.073216 5.463538 3.855106 2.546346 3.165563 1.419070 4.529236 3.747735 2.444020 0.000000 2.454871 5.186051 2.514874 3.745538 3.741881 4.741003 4.725348 1.496140 5.974368 4.849882 0.000000 4.753037 6.967911 6.043891 3.841245 4.916449 2.457203 5.746919 5.884792 1.413484 2.825546 7.062047 0.000000 4.383379 6.679697 5.243168 3.842191 4.497030 2.455171 5.767663 5.126561 2.821688 1.410333 6.132715 2.446536 0.000000 5.083547 7.349298 6.195062 4.351820 5.228640 2.839972 6.289981 6.052787 2.447659 2.449719 7.131817 1.412982 1.415860 0.000000 2.104867 4.062103 3.155684 1.106103 2.229337 2.162860 2.635626 3.017536 2.619367 3.458818 4.319987 4.030802 4.617630 4.848439 0.000000 3.161883 2.714839 2.127957 2.229829 1.104889 2.662086 2.165978 2.996501 3.795406 2.815779 4.397957 4.743826 4.003317 4.831493 3.030793 0.000000 3.479134 2.131875 2.757143 2.781946 2.178962 4.122686 1.113078 3.354936 4.787559 5.101009 4.570862 6.138457 6.384973 6.830072 2.459900 3.084375 0.000000 4.211372 2.059730 3.437534 2.954915 2.196142 3.750338 1.103934 4.275067 4.223893 4.634866 5.700664 5.374311 5.704751 6.022879 2.817723 2.489353 1.805655 0.000000 3.812958 5.827209 5.174197 2.742509 3.980954 2.177735 4.424422 5.009480 1.097276 3.438874 6.263131 2.178141 3.918934 3.440654 2.354411 4.256451 4.507750 4.059992 0.000000 2.940654 5.193500 3.284210 2.756166 2.978277 2.182578 4.474653 3.220249 3.439151 1.096710 4.194446 3.922233 2.174656 3.441903 3.824909 2.571937 5.085083 4.793972 4.346697 0.000000 2.729657 6.030861 3.227879 4.111849 4.316543 4.799258 5.506632 2.146006 6.026507 4.670819 1.104225 6.954060 5.810002 6.863092 4.800874 4.810833 5.451304 6.405331 6.448345 3.974589 0.000000 2.746021 5.651836 3.223086 4.110998 4.314215 5.213242 5.089335 2.147551 6.297768 5.541188 1.104147 7.454308 6.819533 7.682678 4.431737 5.133630 4.692836 6.055876 6.424010 5.035114 1.778048 0.000000 3.382966 5.103674 2.663596 4.480756 4.109343 5.519957 4.955848 2.135001 6.818790 5.526585 1.099446 7.904942 6.815089 7.905649 5.085834 4.671675 4.866093 6.002706 7.127814 4.738362 1.799938 1.799683 0.000000 5.653878 7.750622 7.014674 4.716034 5.825464 3.447551 6.492224 6.847509 2.178119 3.921086 8.022731 1.095544 3.440770 2.178915 4.709725 5.695550 6.816576 6.002036 2.505969 5.017773 7.932878 8.335173 8.896499 0.000000 5.097961 7.289157 5.760599 4.719782 5.191572 3.446602 6.527877 5.664465 3.917340 2.175028 6.527779 3.439384 1.095662 2.179960 5.587761 4.578056 7.210674 6.524223 5.014573 2.501767 6.083810 7.308456 7.119358 4.346469 0.000000 4.385273 0.995483 2.291436 3.956811 2.485987 5.093299 1.982618 3.512326 6.145080 5.479737 4.501795 7.312768 6.762888 7.583684 4.290229 2.799801 2.473371 2.858065 6.246900 5.029760 5.369769 5.024626 4.272998 8.175460 7.289467 0.000000 6.143640 8.352716 7.244864 5.447454 6.289694 3.935611 7.332213 7.102775 3.441430 3.442269 8.131499 2.179821 2.182278 1.095640 5.923301 5.824489 7.899564 7.011201 4.346429 4.345959 7.790656 8.695860 8.897306 2.511940 2.512137 8.602393 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,14,12,13,9,10,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2/rA:27OON2CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s1s3;s6;s6;s8;s9;s10;s12s13;s4;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0870826 0.4255167 0.3549197 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= 6105 NPrTT= 31209 LenC2= 5673 LenP2D= 19339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.75D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.112559464309 -631.151380337061 -0.038820872751 -631.284680641015 -0.133300303954 -631.274473674622 0.010206966393 -631.326497814769 -0.052024140147 -631.333670345746 -0.007172530977 -631.333847565394 -0.000177219649 -631.333898061288 -0.000050495894 -631.333902460920 -0.000004399632 -631.333924500720 -0.000022039800 -631.333924653989 -0.000000153269 -631.333924691189 -0.000000037200 -631.333924745739 -0.000000054550 -631.333924755939 -0.000000010200 -631.333924756474 -0.000000000535 -631.333924756489 -0.000000000014 -631.333924756509 -0.000000000020 -631.333924757 17 6.282670841914e+02 -3.189539328169e+03 1.071102504476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407255. 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= 13861 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= 6.98D-15 1.19D-09 XBig12= 2.48D+02 6.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 6.36D+01 1.72D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.27D-01 6.36D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 4.72D-05 7.84D-04. 55 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.15D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.30D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 4.96D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.692 8.815 110.928 2.074 11.863 106.535 269.033 10.983 190.138 12.704 23.897 217.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.300S 2017-07-29T08:02:28.000+02:00 -18.80181 -18.74774 -13.99904 -9.99886 -9.97377 -9.94550 -9.94299 -9.92648 -9.91775 -9.91694 -9.91669 -9.91651 -9.91615 -9.91196 -0.99187 -0.91990 -0.83464 -0.79061 -0.73899 -0.69166 -0.68530 -0.66257 -0.61724 -0.56661 -0.55421 -0.53810 -0.50743 -0.47877 -0.45929 -0.44220 -0.42810 -0.42254 -0.40629 -0.39991 -0.38516 -0.38408 -0.37916 -0.36445 -0.36005 -0.34403 -0.33379 -0.32449 -0.32100 -0.31066 -0.30621 -0.27362 -0.24243 -0.23664 -0.23146 -0.22076 -0.20861 -0.05713 -0.04843 -0.03238 0.03632 0.06649 0.08172 0.08778 0.09708 0.10489 0.10795 0.11045 0.12135 0.12564 0.13243 0.14045 0.14519 0.15302 0.16075 0.16845 0.16974 0.17479 0.18961 0.19574 0.19650 0.21401 0.23143 0.24212 0.25085 0.25614 0.26334 0.27296 0.28516 0.29336 0.30661 0.31065 0.31327 0.32623 0.33393 0.34473 0.35368 0.35744 0.37188 0.37687 0.37988 0.39468 0.39649 0.40916 0.41183 0.41924 0.42615 0.44200 0.45267 0.45849 0.47221 0.48475 0.50374 0.51650 0.55532 0.56594 0.57865 0.60008 0.61354 0.61842 0.64269 0.64794 0.66913 0.69870 0.71408 0.71699 0.77847 0.79619 0.80965 0.82964 0.85406 0.88259 0.90215 0.91231 0.92054 0.94368 0.95622 0.98115 0.99044 1.00963 1.04223 1.04980 1.06235 1.09618 1.10592 1.12541 1.13202 1.16300 1.20147 1.22971 1.24441 1.29270 1.33648 1.34917 1.46830 1.48964 1.66139 1.74773 22.30400 22.39269 22.49115 22.52727 22.54716 22.60693 22.61954 22.63558 22.65718 22.68102 22.76706 31.52990 41.49853 41.52206 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.262552 -0.439407 -0.131557 -0.276706 -0.287917 0.555678 -0.319467 0.243207 -0.447849 -0.375389 -0.744742 -0.219982 -0.231355 -0.238392 0.226859 0.279970 0.186687 0.217697 0.232141 0.243839 0.244825 0.244413 0.251451 0.230071 0.228681 0.357435 0.232361 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 O O N C C C C C C C C C C C -0.262552 -0.081972 -0.131557 -0.049847 -0.007947 0.555678 0.084918 0.243207 -0.215708 -0.131550 -0.004053 0.010089 -0.002674 -0.006031 0.00000 -8.09202308e-01 7.73611825e-01 -3.96428449e-01 1.62691970e+02 8.81546334e+00 1.10927509e+02 2.07377661e+00 1.18632968e+01 1.06535259e+02 -15.0252 -7.1530 -0.0002 0.0004 0.0006 4.6454 21.6303 36.7810 75.3828 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 20.2562 36.6433 75.3246 95.0425 112.4589 138.3997 180.0466 218.1849 253.9777 288.9778 344.4185 373.0699 400.8987 467.7723 525.6816 543.2235 590.7693 609.1613 614.4610 656.0574 694.8927 703.4683 765.1565 827.6660 843.8803 850.8520 861.9007 884.9137 924.6519 975.7873 982.2368 990.2782 997.1572 1003.9762 1005.5540 1027.9831 1048.7042 1065.5242 1079.1848 1093.8943 1173.8163 1180.8311 1188.1885 1200.2029 1219.6085 1244.3687 1274.6190 1300.3580 1310.6575 1328.9489 1353.5803 1386.0618 1390.8341 1396.4745 1445.3111 1454.6610 1459.8555 1470.1310 1485.7541 1596.1280 1615.7826 1639.4613 2937.2143 3004.5103 3016.8360 3029.7465 3064.8919 3086.9986 3118.3684 3123.4281 3136.3721 3138.3560 3148.5203 3165.7379 3496.0379 4.0070 4.5484 4.7892 1.5644 2.3347 2.2432 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