Gaussian 09 GINC-KIMIK2131 CBGUSER 000023019 EM64L-G09RevD.01 28-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 192.12659999999994 0 1 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27113.inp" -scrdir="/scratch/" chk=000023019.chk nprocshared=8 mem=31GB #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 000023019 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 7 10 10 15 31 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 10 11 12 13 27 14 28 15 29 15 30 1.4207 1.3621 1.2212 1.3608 0.9727 1.5271 1.5284 1.0968 1.0969 1.5221 1.0972 1.0974 1.5204 1.0962 1.0963 1.0964 1.0964 1.0947 1.0947 1.0946 1.4847 1.3798 1.38 1.3948 1.086 1.3949 1.0858 1.3949 1.0868 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 10 10 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 3 3 13 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 31 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 11 12 12 2 9 9 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 116.0872 108.9074 111.3384 109.6414 109.5119 109.6588 109.4706 107.1242 111.6769 110.2794 110.2507 109.4232 109.2011 105.8351 111.4935 109.8482 109.8859 109.2301 109.0572 107.2238 108.8627 109.388 109.4753 110.0181 109.9946 109.0877 111.0093 110.9904 110.2602 108.315 108.0697 108.0902 118.9135 118.8996 122.1869 125.9403 110.7927 123.267 118.9099 121.7593 119.3304 118.9065 122.5277 118.5606 120.006 119.2924 120.7016 119.9981 119.6817 120.32 120.0009 120.0065 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 7 7 31 31 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 11 11 12 12 10 10 12 12 10 10 11 11 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 3 3 4 4 4 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 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 22 23 2 9 13 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 3 14 3 14 3 13 3 13 179.9933 -59.76 59.7228 0.0103 -179.9383 0.0525 179.9738 -178.2803 59.8245 -56.6878 60.1917 -61.7036 -178.2158 -57.0762 -178.9714 64.5163 178.6182 -60.1516 57.5804 -59.8639 61.3663 179.0983 57.39 178.6202 -63.6478 179.361 59.5044 -60.6897 -58.2517 -178.1084 61.6975 57.1638 -62.6929 177.113 -60.341 60.1826 179.9275 178.0696 -61.4068 58.3381 61.1791 -178.2974 -58.5524 149.9513 -29.9988 -30.0426 150.0072 -179.9833 -0.2186 0.0105 179.7751 179.9872 -0.8511 -0.0065 179.1551 -0.0164 179.9246 -179.7869 0.1541 0.0085 179.8288 -179.1867 0.6336 179.9401 0.0187 -0.0001 -179.9214 -179.9361 -0.0147 0.2448 -179.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6348 LenP2D= 20754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.04D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00326 0.00392 0.00483 0.00496 0.00597 0.01915 0.02115 0.02156 0.02163 0.02166 0.02189 0.02205 0.02221 0.02244 0.02281 0.02319 0.03542 0.03567 0.03692 0.04856 0.04891 0.04925 0.05338 0.05500 0.05554 0.05619 0.06072 0.08230 0.08388 0.08411 0.11213 0.12092 0.12225 0.12249 0.13561 0.15122 0.15994 0.16000 0.16001 0.16005 0.16010 0.16041 0.16368 0.21469 0.21908 0.21927 0.22087 0.22357 0.22777 0.24033 0.24646 0.25022 0.25095 0.25835 0.29116 0.29675 0.30060 0.30157 0.30643 0.33714 0.33994 0.34020 0.34034 0.34057 0.34081 0.34098 0.34176 0.34208 0.34278 0.34292 0.34489 0.35196 0.35237 0.35335 0.35648 0.40373 0.42622 0.43488 0.46308 0.46769 0.48707 0.50084 0.51306 0.52867 0.53004 0.94283 RFO step: Lambda=-2.60084819D-08. 1 2 3 0.00155610 0.00000181 0.00000000 0.00000114 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.81788 2.64581 2.37867 2.64720 1.87026 2.92308 2.92129 2.09744 2.09778 2.88880 2.09241 2.09228 2.91716 2.09583 2.09560 2.09012 2.09052 2.09082 2.09076 2.08888 2.80844 2.68121 2.68678 2.65761 2.06884 2.65517 2.06592 2.68073 2.07419 2.67623 2.06659 2.02141 1.94024 1.96752 1.91387 1.91372 1.90533 1.90453 1.85547 1.94922 1.91683 1.91715 1.90658 1.90555 1.86660 1.96914 1.90558 1.90463 1.91279 1.91310 1.85509 1.87080 1.89510 1.89311 1.96001 1.95829 1.88469 1.93765 1.93771 1.94490 1.87832 1.88134 1.88116 2.06269 2.13742 2.08307 2.13880 1.95753 2.18685 2.10468 2.06809 2.11041 2.10348 2.07886 2.10085 2.08350 2.09777 2.10192 2.08549 2.12298 2.07472 2.14127 2.03576 2.10615 -3.08517 -0.96397 1.07999 0.00221 -3.14016 -0.00069 3.14086 -3.12447 1.04073 -1.00757 1.03209 -1.08589 -3.13419 -0.99898 -3.11697 1.11792 -3.13966 -1.00832 1.01247 -1.00822 1.12312 -3.13926 1.01284 -3.13900 -1.11821 -3.13175 1.07155 -1.05530 -1.00784 -3.08772 1.06861 1.02783 -1.05206 3.10427 -1.04535 1.04337 3.14051 3.11056 -1.08391 1.01323 1.08093 -3.11354 -1.01640 -3.13172 0.00907 0.01070 -3.13170 -3.14116 0.00067 -0.00037 3.14146 3.14041 -0.00070 -0.00034 -3.14146 0.00073 -3.14091 -3.14111 0.00044 0.00068 -3.14079 -3.14140 0.00032 3.14115 -0.00039 -0.00039 3.14125 3.14133 -0.00031 -0.00039 3.14116 0.00006 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00013 0.00029 0.00025 -0.00223 -0.00225 -0.00217 -0.00218 -0.00220 -0.00212 -0.00229 -0.00231 -0.00223 -0.00046 -0.00047 -0.00045 -0.00048 -0.00049 -0.00048 -0.00036 -0.00037 -0.00036 -0.00032 -0.00021 -0.00061 -0.00032 -0.00021 -0.00061 -0.00036 -0.00025 -0.00065 0.00003 -0.00001 0.00002 0.00010 0.00006 0.00009 0.00001 -0.00003 0.00000 -0.00008 -0.00001 -0.00012 -0.00005 -0.00011 -0.00007 -0.00007 -0.00004 0.00013 0.00015 0.00009 0.00011 -0.00004 -0.00013 -0.00007 -0.00016 -0.00001 0.00005 -0.00003 0.00003 0.00008 0.00012 0.00018 0.00022 -0.00006 -0.00010 -0.00012 -0.00016 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00008 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00006 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 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0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00005 0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00009 -0.00001 -0.00013 0.00009 0.00000 -0.00002 0.00001 0.00006 0.00018 -0.00005 -0.00002 -0.00001 -0.00008 -0.00002 -0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00005 -0.00012 -0.00001 -0.00017 0.00016 -0.00003 0.00015 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00004 -0.00007 0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00002 0.00006 -0.00002 -0.00003 0.00005 0.00000 0.00007 -0.00006 -0.00001 -0.00003 0.00004 0.00214 0.00226 0.00234 -0.00018 -0.00012 0.00039 0.00036 -0.00271 -0.00277 -0.00270 -0.00266 -0.00273 -0.00266 -0.00278 -0.00285 -0.00278 -0.00081 -0.00083 -0.00081 -0.00080 -0.00082 -0.00080 -0.00073 -0.00075 -0.00073 -0.00076 -0.00077 -0.00107 -0.00071 -0.00072 -0.00102 -0.00079 -0.00080 -0.00110 0.00000 -0.00003 0.00000 0.00008 0.00005 0.00007 -0.00001 -0.00004 -0.00002 -0.00051 -0.00044 -0.00055 -0.00049 -0.00006 -0.00005 -0.00002 -0.00001 0.00011 0.00010 0.00007 0.00006 -0.00007 -0.00009 -0.00007 -0.00009 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00010 0.00009 0.00012 -0.00002 -0.00005 -0.00004 -0.00006 2.81818 2.64602 2.37857 2.64723 1.87025 2.92310 2.92136 2.09743 2.09774 2.88876 2.09243 2.09228 2.91716 2.09581 2.09559 2.09008 2.09049 2.09082 2.09076 2.08888 2.80847 2.68116 2.68682 2.65765 2.06884 2.65513 2.06590 2.68068 2.07419 2.67626 2.06660 2.02132 1.94022 1.96739 1.91396 1.91372 1.90531 1.90454 1.85553 1.94939 1.91679 1.91712 1.90657 1.90548 1.86658 1.96913 1.90551 1.90462 1.91282 1.91311 1.85514 1.87068 1.89510 1.89294 1.96017 1.95827 1.88484 1.93763 1.93770 1.94495 1.87831 1.88133 1.88116 2.06270 2.13736 2.08313 2.13884 1.95746 2.18689 2.10466 2.06813 2.11040 2.10343 2.07884 2.10091 2.08347 2.09774 2.10197 2.08549 2.12304 2.07465 2.14127 2.03573 2.10619 -3.08303 -0.96171 1.08233 0.00203 -3.14028 -0.00030 3.14122 -3.12718 1.03795 -1.01028 1.02943 -1.08862 -3.13685 -1.00176 -3.11982 1.11514 -3.14047 -1.00915 1.01166 -1.00902 1.12230 -3.14006 1.01211 -3.13975 -1.11894 -3.13251 1.07078 -1.05637 -1.00855 -3.08845 1.06759 1.02703 -1.05286 3.10318 -1.04535 1.04334 3.14050 3.11064 -1.08387 1.01330 1.08092 -3.11358 -1.01641 -3.13223 0.00863 0.01015 -3.13218 -3.14122 0.00061 -0.00039 3.14145 3.14053 -0.00060 -0.00027 -3.14140 0.00066 -3.14100 -3.14118 0.00035 0.00064 -3.14081 -3.14142 0.00031 3.14122 -0.00029 -0.00030 3.14137 3.14131 -0.00036 -0.00042 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.006040 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.301394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 7 10 10 15 31 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 10 11 12 13 27 14 28 15 29 15 30 1.4912 1.4001 1.2587 1.4008 0.9897 1.5468 1.5459 1.1099 1.1101 1.5287 1.1073 1.1072 1.5437 1.1091 1.1089 1.106 1.1063 1.1064 1.1064 1.1054 1.4862 1.4188 1.4218 1.4063 1.0948 1.4051 1.0932 1.4186 1.0976 1.4162 1.0936 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 10 10 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 3 3 13 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 31 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 11 12 12 2 9 9 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 115.818 111.1673 112.7306 109.6568 109.648 109.1672 109.1213 106.3108 111.6819 109.8264 109.8444 109.2391 109.1802 106.9486 112.8234 109.1818 109.1274 109.5948 109.6123 106.2887 107.1889 108.5814 108.4674 112.3002 112.202 107.9847 111.0193 111.0226 111.4348 107.6197 107.7928 107.7826 118.1836 122.4651 119.3514 122.5442 112.1582 125.2976 120.5893 118.4931 120.9176 120.5203 119.1101 120.3696 119.3755 120.1932 120.4313 119.49 121.6375 118.8724 122.686 116.6405 120.6735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 7 7 31 31 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 11 11 12 12 10 10 12 12 10 10 11 11 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 1 1 1 1 1 3 3 4 4 4 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 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 22 23 2 9 13 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 3 14 3 14 3 13 3 -176.7674 -55.2313 61.8787 0.1266 -179.918 -0.0394 179.9578 -179.019 59.6294 -57.7296 59.1344 -62.2172 -179.5761 -57.2374 -178.589 64.052 -179.8894 -57.7727 58.0105 -57.7665 64.3502 -179.8666 58.0317 -179.8517 -64.0685 -179.4361 61.3951 -60.4643 -57.7448 -176.9136 61.2269 58.8901 -60.2787 177.8618 -59.8941 59.7804 179.9379 178.2219 -62.1036 58.0538 61.9328 -178.3927 -58.2352 -179.4342 0.5198 0.6131 -179.4329 -179.9754 0.0382 -0.0212 179.9924 179.9325 -0.0402 -0.0197 -179.9924 0.0418 -179.9608 -179.9721 0.0254 0.0389 -179.954 -179.9887 0.0183 179.9748 -0.0223 -0.0226 179.9803 179.9848 -0.018 -0.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301995 0.000000 6.219941 6.357531 0.000000 3.757174 5.154777 9.870830 0.000000 2.394502 4.214730 8.372228 1.527073 0.000000 4.917345 6.582586 10.748805 1.528381 2.523179 0.000000 1.420724 2.718812 7.633208 2.523088 1.522131 3.879607 0.000000 6.234405 7.645685 12.210331 2.520018 3.876002 1.520426 5.042489 0.000000 2.344219 2.384300 4.120216 6.098176 4.722877 7.239817 3.662846 8.577719 0.000000 1.362067 1.221210 5.604927 4.878272 3.661192 6.163366 2.361266 7.394825 1.484711 0.000000 3.562020 2.885730 3.658301 7.252288 5.935371 8.452849 4.771693 9.753644 1.379824 2.467645 0.000000 2.713212 3.549614 3.658469 6.292699 4.813259 7.220037 4.110589 8.647728 1.379959 2.467584 2.415939 0.000000 4.688735 4.259664 2.386560 8.429156 7.033248 9.533087 6.000966 10.897618 2.389606 3.746644 1.394805 2.789706 0.000000 4.081508 4.734784 2.386705 7.619366 6.116103 8.459296 5.490062 9.920168 2.389791 3.746722 2.789763 1.394933 2.416021 0.000000 4.896044 5.019073 1.360782 8.589726 7.110435 9.536142 6.300759 10.972712 2.759435 4.244146 2.416027 2.416119 1.394898 1.394987 0.000000 4.068406 5.170644 10.204560 1.096809 2.158916 2.160288 2.767096 2.761391 6.341313 5.049460 7.360656 6.727135 8.595277 8.059521 8.903398 0.000000 4.043868 5.132419 10.181910 1.096942 2.157363 2.157984 2.740512 2.738949 6.312711 5.017282 7.472749 6.544733 8.689462 7.905689 8.879112 1.764875 0.000000 2.630456 4.618278 8.190972 2.167279 1.097152 2.771585 2.152052 4.189389 4.792749 3.922911 5.936829 4.826346 6.945724 6.024294 6.983489 2.509696 3.070151 0.000000 2.618628 4.612451 8.175441 2.167103 1.097402 2.746521 2.149397 4.158312 4.779556 3.912930 6.100433 4.585672 7.082951 5.829431 6.968079 3.071062 2.526046 1.750746 0.000000 5.064440 6.874786 10.644188 2.162256 2.767594 1.096215 4.188503 2.147390 7.318128 6.351614 8.487049 7.262020 9.503479 8.427620 9.477211 2.502041 3.066039 2.563416 3.084151 0.000000 5.023908 6.833596 10.592932 2.162830 2.747799 1.096340 4.157647 2.145271 7.270361 6.307878 8.562823 7.065590 9.564230 8.250846 9.426307 3.068126 2.514936 3.091668 2.514254 1.765044 0.000000 2.062716 2.692410 8.017436 2.765925 2.159073 4.173232 1.096419 5.165123 4.004495 2.640749 5.099272 4.472173 6.355582 5.864504 6.677587 3.117685 2.527948 3.062781 2.501194 4.723500 4.348110 0.000000 2.063772 2.693112 8.017280 2.775015 2.158747 4.197284 1.096382 5.201306 4.005107 2.641798 4.883418 4.707916 6.183613 6.046106 6.677814 2.566797 3.092189 2.497458 3.060493 4.399669 4.717329 1.786167 0.000000 6.438046 7.664815 12.481762 2.782724 4.190214 2.168744 5.186546 1.094683 8.757291 7.516935 9.946641 8.852570 11.125406 10.159181 11.221198 3.129351 2.548556 4.742043 4.372786 3.066056 2.500786 5.074706 5.414045 0.000000 6.470316 7.701283 12.527023 2.781181 4.203575 2.168502 5.211174 1.094675 8.797852 7.554009 9.881648 9.012140 11.073800 10.305490 11.265506 2.571213 3.094564 4.414849 4.726201 2.504514 3.064451 5.400814 5.137314 1.774759 0.000000 7.068672 8.624481 12.871749 3.470758 4.676353 2.159242 5.966684 1.094560 9.396604 8.290197 10.603232 9.355849 11.691306 10.573176 11.677886 3.761731 3.745166 4.859560 4.823189 2.473832 2.472630 6.136276 6.174985 1.771917 1.772140 0.000000 3.928576 2.668569 4.530303 7.405918 6.222761 8.706559 4.921679 9.914106 2.158888 2.695676 1.086006 3.404532 2.146833 3.875712 3.395601 7.372683 7.592379 6.258054 6.543714 8.763600 8.931084 5.203555 4.818584 10.085681 9.937001 10.822228 0.000000 2.454222 3.850357 4.522493 5.643359 4.165750 6.445057 3.725091 7.888430 2.166702 2.708782 3.409282 1.085797 3.875198 2.138464 3.390130 6.217922 5.882295 4.243972 3.748405 6.527691 6.179312 4.058779 4.514923 8.077588 8.349868 8.541639 4.316319 0.000000 5.641707 4.942150 2.641478 9.348479 7.989696 10.491610 6.897424 11.830255 3.372496 4.613020 2.147069 3.876434 1.086788 3.405604 2.162139 9.439148 9.608220 7.879958 8.103507 10.443225 10.572748 7.242060 6.970831 12.063252 11.950038 12.645450 2.458510 4.961971 0.000000 4.730698 5.664306 2.635081 8.019736 6.512045 8.702278 6.096809 10.188059 3.375202 4.616959 3.876415 2.151255 3.402947 1.086667 2.158091 8.561080 8.319733 6.392326 6.072174 8.647018 8.376002 6.465983 6.757817 10.439039 10.660654 10.754053 4.962375 2.452177 4.307964 0.000000 6.745342 6.609983 0.972704 10.451604 8.977061 11.400366 8.134933 12.839909 4.529801 5.991160 3.779233 4.327865 2.390828 3.188009 1.911989 10.708197 10.758794 8.789965 8.866374 11.289860 11.309583 8.514677 8.417330 13.111934 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85935 0.94607 0.87718 1.00295 1.20094 1.26247 0.13606 0.37173 0.45032 1.13246 0.85922 0.97202 0.84625 1.31390 1.07009 1.02081 0.43376 0.21054 0.36962 1.13224 0.85948 0.94811 0.88101 1.00871 1.19463 1.28072 0.21588 0.39678 0.48572 1.17426 0.81425 0.72602 0.59573 0.86428 0.88852 0.92456 0.04814 0.12907 0.18232 1.17424 0.81419 0.72555 0.60421 0.87061 0.88238 0.93357 0.06403 0.12287 0.20682 1.17426 0.81427 0.72637 0.58929 0.86603 0.88458 0.92523 0.04027 0.14145 0.20258 1.17432 0.81416 0.74709 0.59280 0.72125 0.92341 0.98073 -0.01011 0.11115 0.21848 1.17422 0.81433 0.72648 0.67057 0.88192 0.91828 0.92345 0.14298 0.21759 0.22900 1.17423 0.81386 0.75412 0.41973 0.90303 0.92351 0.83812 -0.06461 -0.18786 0.15511 1.17449 0.81384 0.80458 0.19563 0.89098 0.85932 0.74927 0.09079 0.09865 0.16987 1.17435 0.81398 0.75465 0.53474 0.91280 0.94323 0.77730 0.06030 0.18230 0.20623 1.17436 0.81397 0.75524 0.54024 0.94109 0.91469 0.77693 0.12142 0.06525 0.22018 1.17428 0.81410 0.74503 0.52634 0.93216 0.89999 0.82909 0.18985 0.05617 0.25914 1.17430 0.81410 0.74870 0.52210 0.90731 0.93389 0.81025 0.02516 0.19494 0.22969 1.17441 0.81401 0.78199 0.25546 0.81628 0.91912 0.82651 -0.02975 -0.02899 0.14674 0.51815 0.28655 0.51810 0.28991 0.51657 0.26869 0.51666 0.27543 0.51914 0.27766 0.51914 0.27898 0.51809 0.25999 0.51798 0.26307 0.51543 0.27221 0.51545 0.27204 0.51594 0.26434 0.51548 0.21617 0.51600 0.21713 0.51850 0.25490 0.51503 0.22870 0.49302 0.14994 0.1238 0.8223 0.9611 1.2709 -68.3812 -97.0493 -89.2897 -7.2121 5.7751 -4.3522 16.5255 -12.1426 -4.3830 -7.2121 5.7751 -4.3522 165.5701 13.9179 -2.5727 10.1104 -45.5680 35.5390 14.0111 -3.4084 2.9246 -5.6495 -6875.2654 -784.3595 -171.3719 -204.7744 203.4633 4.0792 -24.3841 -1.0990 10.0080 -1448.3162 -1278.2730 -146.4760 -10.3116 -2.1101 14.5818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332557 0.000000 6.387742 6.505610 0.000000 3.827057 5.206098 10.126044 0.000000 2.430580 4.237033 8.607688 1.546827 0.000000 5.005252 6.655040 11.041669 1.545882 2.574946 0.000000 1.491157 2.741124 7.864647 2.544952 1.528686 3.929301 0.000000 6.356272 7.750054 12.527425 2.573725 3.954782 1.543697 5.118621 0.000000 2.395529 2.440279 4.223810 6.217317 4.814353 7.382469 3.768790 8.751032 0.000000 1.400100 1.258738 5.709769 4.983874 3.729989 6.287003 2.449966 7.554183 1.486165 0.000000 3.700592 2.892256 3.740272 7.458875 6.128242 8.702427 4.938839 10.020745 1.418838 2.492706 0.000000 2.779154 3.717483 3.689441 6.440549 4.918802 7.371872 4.269888 8.844347 1.421780 2.549235 2.451969 0.000000 4.849387 4.298008 2.474072 8.669469 7.263029 9.824892 6.197375 11.204046 2.453923 3.794557 1.406348 2.831552 0.000000 4.184200 4.892999 2.397306 7.805171 6.270060 8.661501 5.674875 10.159277 2.454516 3.830883 2.830913 1.405053 2.463280 0.000000 5.035270 5.119835 1.400839 8.815131 7.317197 9.801131 6.499145 11.261026 2.824263 4.309770 2.438732 2.436983 1.418579 1.416201 0.000000 4.140253 5.240092 10.452509 1.109918 2.186238 2.179071 2.786037 2.797826 6.464813 5.166456 7.636521 6.802366 8.888578 8.178308 9.121235 0.000000 4.136930 5.176151 10.451676 1.110100 2.186260 2.178611 2.770937 2.799267 6.445032 5.133055 7.597480 6.813937 8.858882 8.192465 9.115115 1.776601 0.000000 2.642193 4.657923 8.419062 2.186437 1.107255 2.822244 2.162957 4.257571 4.876417 3.985671 6.236726 4.773608 7.270469 6.054759 7.186654 2.536322 3.102454 0.000000 2.650834 4.608132 8.423845 2.186619 1.107189 2.807555 2.162149 4.249092 4.863419 3.960149 6.204422 4.795874 7.246867 6.077687 7.186607 3.102576 2.548752 1.779505 0.000000 5.115545 6.941860 10.899006 2.178630 2.797983 1.109067 4.222064 2.182055 7.429588 6.449985 8.787903 7.278230 9.838027 8.508788 9.708638 2.533747 3.092792 2.590015 3.121867 0.000000 5.113759 6.893414 10.900233 2.177832 2.798957 1.108944 4.212076 2.182189 7.413467 6.423732 8.754805 7.290927 9.812394 8.524547 9.704672 3.092445 2.530359 3.147714 2.575010 1.774739 0.000000 2.120845 2.638205 8.211263 2.838054 2.200772 4.271153 1.106046 5.299484 4.069801 2.683200 5.081071 4.752778 6.392460 6.132383 6.832859 3.180462 2.608819 3.102846 2.534887 4.803804 4.445766 0.000000 2.119532 2.728532 8.219533 2.829295 2.199712 4.274862 1.106254 5.297328 4.096703 2.729815 5.130915 4.743066 6.430722 6.122883 6.845725 2.615224 3.144444 2.540567 3.101856 4.470617 4.798464 1.789615 0.000000 6.584740 7.771614 12.825311 2.841320 4.280721 2.198269 5.274514 1.106414 8.951560 7.692745 10.162966 9.153427 11.388512 10.492063 11.531829 3.161001 2.613467 4.822931 4.477022 3.108557 2.547851 5.221946 5.512868 0.000000 6.584833 7.812965 12.823377 2.840469 4.279025 2.198287 5.280922 1.106382 8.963681 7.713254 10.190184 9.142336 11.409422 10.478392 11.534179 2.611068 3.162512 4.475979 4.813782 2.548796 3.108642 5.530021 5.226240 1.785864 0.000000 7.201912 8.741689 13.210335 3.536907 4.771844 2.202738 6.058846 1.105389 9.583710 8.460593 10.895123 9.555202 12.027293 10.821388 11.988609 3.814035 3.815359 4.947010 4.933991 2.528483 2.529836 6.284762 6.287381 1.787033 1.786892 0.000000 4.040342 2.550236 4.647640 7.582387 6.391570 8.935822 5.040464 10.153881 2.166490 2.665803 1.094782 3.435907 2.181401 3.925462 3.439921 7.674429 7.614884 6.613859 6.563659 9.107147 9.057322 5.029236 5.102950 10.218524 10.261259 11.092702 0.000000 2.416936 4.024772 4.568554 5.711913 4.166120 6.497479 3.823348 8.004864 2.174618 2.767552 3.438295 1.093235 3.924706 2.173137 3.432689 6.145254 6.179218 3.922376 3.976170 6.343282 6.378458 4.437269 4.401635 8.376037 8.348416 8.650541 4.329923 0.000000 5.828214 4.961360 2.740916 9.620790 8.255737 10.826943 7.111034 12.174562 3.448730 4.668148 2.176054 3.929164 1.097616 3.458132 2.189620 9.800284 9.759723 8.297525 8.263761 10.867793 10.832235 7.231153 7.280616 12.322769 12.352804 13.026381 2.520880 5.022322 0.000000 4.847557 5.865851 2.589179 8.229286 6.683024 8.920603 6.310495 10.450331 3.455675 4.731879 3.924180 2.186803 3.443911 1.093594 2.167310 8.657992 8.689673 6.360742 6.403064 8.680919 8.715126 6.838302 6.812177 10.846031 10.817867 11.020548 5.018849 2.531434 4.347615 0.000000 6.996447 6.808474 0.989699 10.793255 9.300935 11.785624 8.442819 13.246240 4.702227 6.162567 3.932877 4.417591 2.538800 3.243188 1.985723 11.080314 11.068013 9.162324 9.155420 11.681854 11.671984 8.722105 8.742128 13.505621 13.513184 13.971217 4.674160 5.378241 2.382284 3.563187 0.000000 1.8330655 0.1711258 0.1573153 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= 171 171 171 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6275 LenP2D= 20470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.302943993857 -691.330764676244 -0.027820682387 -691.536457630673 -0.205692954429 -690.705792375898 0.830665254775 -691.566514176069 -0.860721800172 -691.652310118935 -0.085795942865 -691.653766254546 -0.001456135611 -691.653866999300 -0.000100744754 -691.653882642214 -0.000015642914 -691.653934780934 -0.000052138720 -691.653934553189 0.000000227745 -691.653934986196 -0.000000433006 -691.653934996753 -0.000000010558 -691.653935024742 -0.000000027989 -691.653935026114 -0.000000001372 -691.653935026146 -0.000000000031 -691.653935026164 -0.000000000018 -691.653935026 17 6.893675943981e+02 -3.462641909275e+03 1.157558352520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87172055e-02 3.23501792e-01 3.78131162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008269337 0.022390032 0.002979964 -0.016351642 -0.051985242 -0.004828867 0.015913503 0.025160168 -0.004508512 0.004421816 0.006138584 0.000432938 0.006172179 -0.000348574 0.000109170 -0.001537705 -0.004239821 -0.000525277 -0.031534964 -0.003516374 -0.000965668 -0.005420577 0.003138792 0.000622837 -0.039342787 -0.013883135 -0.001496130 0.036672530 0.030046175 0.003915513 0.021092371 -0.011204483 0.006640889 0.011444774 0.025891976 -0.005247641 -0.000736437 -0.015094490 0.004867109 -0.003111031 0.016666594 -0.007184339 -0.010139726 -0.006322234 0.000089279 -0.002233588 -0.005836192 0.005036371 -0.002140289 -0.004230096 -0.006550912 0.000903133 0.001994678 0.006578893 0.000469093 0.004024606 -0.005724446 0.002721118 0.004119071 0.006225964 0.003141824 0.005643469 -0.004604762 -0.001606624 -0.006329431 -0.005017520 -0.000943015 -0.007463841 0.002785539 -0.002132235 -0.003560472 -0.006012924 -0.002483298 -0.005227796 0.004559886 -0.006834154 0.003970787 0.000491502 -0.004116563 -0.005072021 -0.000241087 -0.005882025 -0.000647882 0.000424053 0.007019499 -0.003181148 0.002947107 0.003718181 0.004730393 -0.001045997 0.014587300 -0.005772096 0.005247067 0.051985242 0.011794747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.672862321019 -691.672904060052 -0.000041739033 -691.672903966029 0.000000094023 -691.672904200137 -0.000000234108 -691.672904287962 -0.000000087825 -691.672904301578 -0.000000013616 -691.672904301628 -0.000000000050 -691.672904301686 -0.000000000058 -691.672904301682 0.000000000003 -691.672904302 9 6.882397203066e+02 -3.426242867805e+03 1.140159307877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85928 0.94869 0.90397 0.97607 1.18031 1.26030 0.17627 0.38521 0.46636 1.13253 0.85917 0.97403 0.85962 1.30320 1.04881 1.02469 0.44625 0.22617 0.38900 1.13231 0.85943 0.94970 0.89760 0.97676 1.16853 1.30861 0.20729 0.39582 0.52695 1.17431 0.81427 0.72433 0.61291 0.85293 0.88106 0.91801 0.04995 0.13089 0.18364 1.17427 0.81422 0.72477 0.61676 0.86107 0.87670 0.93124 0.06452 0.11976 0.20291 1.17431 0.81429 0.72472 0.60785 0.85438 0.87668 0.91864 0.04316 0.14301 0.19584 1.17444 0.81413 0.74795 0.61841 0.69177 0.90843 0.97496 0.00854 0.10638 0.22246 1.17426 0.81436 0.72480 0.68531 0.87160 0.91131 0.91706 0.14531 0.21818 0.23014 1.17430 0.81393 0.74972 0.47375 0.89009 0.91584 0.81761 -0.07607 -0.22055 0.24012 1.17460 0.81387 0.80411 0.22667 0.87360 0.84391 0.73482 0.07023 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0.189233 0.208691 0.208335 0.196704 0.197021 0.226456 0.224255 0.210599 0.210533 0.217795 0.270515 0.272324 0.225603 0.255143 0.358784 0.00000 2.34851424e-01 3.24158800e-01 -2.13578358e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5969 0.8239 -0.0543 1.0189 -63.1394 -96.3169 -91.6078 -7.7925 -0.1061 0.3485 20.5486 -12.6289 -7.9198 -7.7925 -0.1061 0.3485 189.4411 13.8195 -14.0931 11.8419 -51.8532 -3.9377 5.1337 -5.2155 -5.8314 -0.3431 -6936.7948 -808.8006 -129.0154 -232.5416 -16.2884 6.1391 15.1724 -22.3964 9.5988 -1517.6663 -1383.0332 -152.2216 2.1573 -5.0893 15.3421 0 -691.6729043 4.677E-9 1.858E-5 15.2774156,-9.3892515,-5.8881641,-5.7935013,-0.0788719,0.2591071 C01 [X(C12H16O3)] 0.2348514 0.3241588 -0.0213578 @ 0.000022804 0.000064236 0.000011703 0.000013954 0.000061751 0.000014161 0.000003055 -0.000001109 0.000001620 0.000004014 -0.000025043 0.000001327 0.000001126 -0.000009681 -0.000003326 -0.000008376 0.000019961 -0.000002863 -0.000059562 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AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000023019 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28316.inp" -scrdir="/scratch/" chk=000023019-Freq.chk nprocshared=8 mem=31GB #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 000023019 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.039973 0.015482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481845e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.1709113629 182 424 182 56 56 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332558 0.000000 6.387741 6.505610 0.000000 3.827057 5.206098 10.126044 0.000000 2.430580 4.237033 8.607688 1.546827 0.000000 5.005253 6.655040 11.041669 1.545882 2.574946 0.000000 1.491157 2.741124 7.864647 2.544952 1.528686 3.929301 0.000000 6.356272 7.750053 12.527425 2.573725 3.954782 1.543697 5.118621 0.000000 2.395529 2.440279 4.223810 6.217317 4.814352 7.382469 3.768790 8.751032 0.000000 1.400100 1.258738 5.709769 4.983874 3.729989 6.287004 2.449966 7.554182 1.486164 0.000000 3.700592 2.892257 3.740272 7.458876 6.128242 8.702428 4.938839 10.020746 1.418838 2.492707 0.000000 2.779154 3.717483 3.689441 6.440549 4.918801 7.371873 4.269888 8.844347 1.421780 2.549235 2.451969 0.000000 4.849387 4.298009 2.474071 8.669469 7.263029 9.824892 6.197376 11.204046 2.453923 3.794558 1.406348 2.831552 0.000000 4.184199 4.892999 2.397306 7.805171 6.270060 8.661501 5.674874 10.159277 2.454517 3.830883 2.830913 1.405054 2.463280 0.000000 5.035270 5.119835 1.400839 8.815132 7.317197 9.801131 6.499145 11.261026 2.824264 4.309770 2.438732 2.436983 1.418579 1.416201 0.000000 4.140253 5.240092 10.452509 1.109918 2.186239 2.179071 2.786038 2.797826 6.464812 5.166456 7.636522 6.802366 8.888578 8.178309 9.121235 0.000000 4.136930 5.176150 10.451676 1.110100 2.186261 2.178612 2.770937 2.799267 6.445032 5.133055 7.597480 6.813936 8.858882 8.192464 9.115115 1.776601 0.000000 2.642193 4.657923 8.419062 2.186437 1.107255 2.822244 2.162958 4.257571 4.876417 3.985671 6.236727 4.773608 7.270470 6.054759 7.186655 2.536323 3.102454 0.000000 2.650835 4.608133 8.423845 2.186619 1.107189 2.807555 2.162149 4.249092 4.863419 3.960149 6.204422 4.795874 7.246867 6.077688 7.186607 3.102576 2.548752 1.779506 0.000000 5.115545 6.941860 10.899006 2.178630 2.797983 1.109067 4.222064 2.182055 7.429588 6.449985 8.787904 7.278231 9.838028 8.508789 9.708639 2.533747 3.092793 2.590015 3.121868 0.000000 5.113760 6.893415 10.900233 2.177832 2.798957 1.108944 4.212076 2.182189 7.413467 6.423732 8.754806 7.290927 9.812394 8.524547 9.704672 3.092446 2.530360 3.147714 2.575010 1.774740 0.000000 2.120846 2.638205 8.211263 2.838054 2.200772 4.271153 1.106046 5.299484 4.069800 2.683200 5.081071 4.752778 6.392460 6.132383 6.832859 3.180461 2.608819 3.102847 2.534887 4.803804 4.445766 0.000000 2.119533 2.728532 8.219533 2.829295 2.199712 4.274862 1.106254 5.297328 4.096703 2.729815 5.130916 4.743066 6.430723 6.122884 6.845725 2.615223 3.144443 2.540567 3.101856 4.470616 4.798464 1.789615 0.000000 6.584740 7.771614 12.825311 2.841320 4.280721 2.198269 5.274514 1.106414 8.951559 7.692745 10.162966 9.153427 11.388513 10.492063 11.531829 3.161001 2.613467 4.822932 4.477022 3.108557 2.547851 5.221946 5.512867 0.000000 6.584833 7.812965 12.823377 2.840469 4.279026 2.198288 5.280923 1.106382 8.963681 7.713254 10.190185 9.142336 11.409423 10.478392 11.534180 2.611068 3.162512 4.475979 4.813783 2.548796 3.108643 5.530021 5.226239 1.785864 0.000000 7.201913 8.741689 13.210335 3.536907 4.771844 2.202738 6.058847 1.105390 9.583710 8.460593 10.895124 9.555203 12.027293 10.821389 11.988610 3.814035 3.815360 4.947010 4.933991 2.528483 2.529836 6.284762 6.287380 1.787034 1.786892 0.000000 4.040342 2.550236 4.647640 7.582387 6.391570 8.935821 5.040464 10.153881 2.166489 2.665803 1.094782 3.435907 2.181402 3.925462 3.439921 7.674428 7.614884 6.613860 6.563658 9.107147 9.057321 5.029235 5.102950 10.218523 10.261259 11.092702 0.000000 2.416936 4.024773 4.568553 5.711914 4.166119 6.497480 3.823347 8.004864 2.174618 2.767552 3.438296 1.093236 3.924707 2.173137 3.432689 6.145254 6.179218 3.922376 3.976170 6.343283 6.378458 4.437269 4.401636 8.376038 8.348416 8.650542 4.329923 0.000000 5.828214 4.961360 2.740915 9.620791 8.255737 10.826943 7.111034 12.174562 3.448730 4.668149 2.176054 3.929163 1.097615 3.458132 2.189620 9.800284 9.759723 8.297525 8.263762 10.867794 10.832235 7.231153 7.280617 12.322769 12.352804 13.026381 2.520880 5.022322 0.000000 4.847556 5.865851 2.589179 8.229286 6.683024 8.920604 6.310494 10.450331 3.455675 4.731879 3.924180 2.186803 3.443911 1.093594 2.167311 8.657992 8.689673 6.360742 6.403064 8.680920 8.715126 6.838302 6.812177 10.846031 10.817867 11.020548 5.018849 2.531434 4.347615 0.000000 6.996447 6.808475 0.989699 10.793255 9.300935 11.785625 8.442819 13.246240 4.702227 6.162568 3.932877 4.417591 2.538800 3.243188 1.985723 11.080314 11.068013 9.162325 9.155420 11.681855 11.671984 8.722106 8.742128 13.505621 13.513184 13.971218 4.674161 5.378241 2.382284 3.563188 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,6,4,5,11,12,13,14,7,9,15,10,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31OO1OCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;;s1s2s9;s9;s9;s11;s12;s3s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8330655 0.1711258 0.1573153 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= 7503 NPrTT= 38038 LenC2= 6275 LenP2D= 20470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.342441089749 -691.325924429234 0.016516660515 -691.531406103368 -0.205481674135 -690.875658434863 0.655747668505 -691.618289289493 -0.742630854631 -691.670236611568 -0.051947322074 -691.672708332910 -0.002471721343 -691.672881001543 -0.000172668632 -691.672898898953 -0.000017897410 -691.672882508735 0.000016390218 -691.672882146204 0.000000362531 -691.672882737962 -0.000000591759 -691.672882752719 -0.000000014757 -691.672882797960 -0.000000045241 -691.672882799658 -0.000000001698 -691.672882799724 -0.000000000066 -691.672882799732 -0.000000000008 -691.672882800 17 6.882398062899e+02 -3.426242939633e+03 1.140159339180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 4160749568 MDV= 4021959202 LenX= 4021959202 LenY= 4021925637 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742888. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 3.81D+02 1.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.27D+02 3.04D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 4.90D-01 1.01D-01. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 2.03D-04 1.38D-03. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.71D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 3.02D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 5.58D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.236 10.192 139.532 1.223 -0.889 79.016 341.143 33.006 296.169 2.921 -3.206 126.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.400S 2017-04-28T06:35:19.000+02:00 -18.80759 -18.79777 -18.75016 -10.02090 -9.98459 -9.94876 -9.92323 -9.92179 -9.92094 -9.91945 -9.91473 -9.89703 -9.89545 -9.89302 -9.88222 -0.99762 -0.98601 -0.91971 -0.78978 -0.73184 -0.70322 -0.69245 -0.67980 -0.62285 -0.58813 -0.56876 -0.54187 -0.52105 -0.50841 -0.50415 -0.47175 -0.43960 -0.42559 -0.40831 -0.40780 -0.39374 -0.38900 -0.37878 -0.37772 -0.37071 -0.36513 -0.35548 -0.33947 -0.33290 -0.32930 -0.30804 -0.30223 -0.29508 -0.29315 -0.29308 -0.28361 -0.28029 -0.25022 -0.23951 -0.22126 -0.21117 -0.07746 -0.04925 0.01087 0.02185 0.05472 0.08276 0.08657 0.08922 0.10412 0.10605 0.13202 0.13703 0.14129 0.14485 0.14833 0.15069 0.15939 0.16393 0.17284 0.17651 0.18169 0.18305 0.19646 0.19973 0.20243 0.21489 0.22154 0.23676 0.24008 0.24695 0.25098 0.26585 0.27097 0.27404 0.27836 0.28439 0.30072 0.30436 0.30671 0.32153 0.32332 0.32372 0.34045 0.34712 0.35005 0.35648 0.36234 0.36301 0.37793 0.38378 0.39222 0.40165 0.41678 0.42520 0.43125 0.43528 0.44073 0.45956 0.47829 0.48956 0.49543 0.49701 0.50426 0.51693 0.52796 0.53690 0.61508 0.62580 0.64432 0.65231 0.68099 0.68715 0.70312 0.72067 0.73413 0.79407 0.82114 0.83119 0.84910 0.85279 0.89151 0.90236 0.91128 0.92591 0.95167 0.96332 0.97473 0.98700 0.99816 1.00590 1.01563 1.04067 1.04728 1.07391 1.08154 1.09032 1.13116 1.13339 1.14761 1.16008 1.18515 1.19386 1.20429 1.27144 1.29348 1.34587 1.44870 1.47065 1.67850 1.70432 1.77391 22.26026 22.46870 22.48374 22.55680 22.56103 22.56728 22.61391 22.64995 22.66016 22.66957 22.69692 22.76650 41.50267 41.52443 41.56459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288849 -0.263463 -0.423017 -0.342270 -0.386118 -0.352828 -0.267517 -0.692341 0.221251 0.187680 -0.318899 -0.314346 -0.380667 -0.334994 0.294560 0.189911 0.189219 0.208666 0.208312 0.196688 0.197006 0.226459 0.224262 0.210599 0.210534 0.217797 0.270517 0.272322 0.225600 0.255142 0.358785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.288849 -0.263463 -0.064232 0.036860 0.030860 0.040866 0.183205 -0.053411 0.221251 0.187680 -0.048382 -0.042024 -0.155067 -0.079853 0.294560 0.00000 -2.33368252e-01 -3.25733779e-01 -1.14920093e-02 2.20235982e+02 1.01922992e+01 1.39532420e+02 1.22276709e+00 -8.88998763e-01 7.90162712e+01 -17.2702 -5.4110 -0.0010 -0.0008 -0.0007 5.8147 19.6439 30.8224 43.5782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0843 30.4103 43.5580 62.7529 88.6736 92.5494 118.9856 123.9568 173.9884 210.2816 226.2381 231.0400 301.2913 320.3731 366.5595 393.6267 398.7893 415.3044 439.1732 502.8465 516.0839 599.1806 631.5415 674.4451 729.4430 750.7891 761.9443 773.7351 820.1012 821.1217 840.7620 850.4152 881.5284 926.6428 962.3107 972.6437 984.6412 1002.0687 1018.9612 1061.5044 1070.1008 1078.2891 1102.9119 1126.3933 1144.9012 1148.8410 1173.0710 1201.8615 1241.4907 1250.4240 1254.7287 1259.3781 1279.3620 1289.2148 1309.0399 1314.8158 1352.4539 1372.3717 1390.2341 1399.5988 1429.8913 1466.6346 1466.8452 1474.3956 1477.1471 1483.1014 1489.9063 1501.7921 1585.4702 1613.8047 1625.7657 2956.8535 2969.4246 2973.2606 2988.0462 2997.1368 2998.2238 3023.5389 3042.7749 3068.6852 3073.2637 3073.3495 3120.6526 3162.9382 3164.4693 3184.9188 3577.1620 3.0518 1.9599 4.5067 4.0472 5.3709 2.0393 2.7539 3.7750 3.5908 5.1034 1.4260 2.4448 5.8493 4.7771 5.7277 1.1485 3.7977 2.8530 3.3554 2.9222 5.0315 7.1093 7.0878 4.1640 1.0687 4.3547 1.1255 7.3658 1.3278 7.1845 1.1831 1.5920 2.4815 3.7431 1.1559 1.3516 1.3486 3.1365 3.5966 4.2630 2.4288 2.5964 1.4469 2.6260 1.3312 1.4761 1.1186 1.4355 1.9914 1.5495 1.2434 3.1124 1.0945 1.0930 1.3469 1.3861 1.5712 1.5925 1.2213 5.0861 3.6661 1.0679 1.0801 1.0679 1.0443 1.0738 1.0940 2.7879 7.4767 9.3449 6.7828 1.0586 1.0592 1.0364 1.0597 1.0988 1.0564 1.1026 1.1043 1.1027 1.1024 1.1027 1.0900 1.0948 1.0886 1.0973 1.0660 0.0005 0.0011 0.0050 0.0094 0.0249 0.0103 0.0230 0.0342 0.0640 0.1330 0.0430 0.0769 0.3128 0.2889 0.4534 0.1048 0.3558 0.2899 0.3813 0.4353 0.7896 1.5038 1.6656 1.1160 0.3350 1.4463 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