Gaussian 09 GINC-KIMIK2026 CBGUSER 000249546 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27182.inp" -scrdir="/scratch/" chk=000249546.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249546 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 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 1 1 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 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 7 3 4 5 6 14 15 7 16 17 8 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 28 1.4434 1.4417 1.5006 1.5015 1.5019 1.5359 1.1107 1.1125 1.5374 1.1105 1.1111 1.5107 1.1126 1.1165 1.1043 1.1037 1.1037 1.1044 1.4023 1.4036 1.3983 1.0876 1.3963 1.0911 1.3978 1.0885 1.3994 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 14 2 2 2 7 7 16 2 2 2 8 8 18 1 1 1 3 3 20 1 1 1 4 4 22 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 4 5 5 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 112.2345 109.7705 110.9425 110.0702 108.6563 112.9855 108.159 109.9239 109.8693 107.2021 108.4477 108.4345 113.0773 109.7106 109.6964 107.4338 110.6464 112.887 107.6779 110.8369 108.2441 106.2996 110.6322 108.9096 102.3831 111.7808 112.2818 110.4274 110.5994 102.4614 108.9863 112.2339 111.6884 110.4642 119.9417 120.3417 119.7003 119.9871 120.3649 119.648 120.0649 119.3911 120.5401 120.2385 119.7824 119.979 120.1879 119.8699 119.9422 119.8206 120.119 120.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 7 7 7 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 5 5 10 10 5 5 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 20 21 4 22 23 6 14 15 6 14 15 7 16 17 7 16 17 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 9 10 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 58.3916 -64.8442 178.2239 -58.6158 -178.4206 64.5343 59.0547 -63.215 178.2814 -179.0734 58.6569 -59.8466 -59.1662 -178.2417 62.7262 178.4424 59.3669 -59.6652 65.9057 -58.9612 -175.9804 -172.3977 62.7355 -54.2837 -57.7843 63.7734 -171.4824 66.3251 -172.1172 -47.373 -175.934 -54.3763 70.368 58.1644 171.9104 -63.405 176.433 -69.821 54.8637 -65.774 47.972 172.6567 -132.8973 48.5756 -6.8748 174.5981 109.3348 -69.1923 -178.2937 1.6483 0.2429 -179.815 178.4688 -2.2427 -0.0619 179.2266 -0.2088 179.8387 179.8487 -0.1037 -0.1544 179.9015 -179.4346 0.6213 -0.0074 -179.9921 179.9449 -0.0398 0.1893 -179.826 -179.8666 0.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5527 LenP2D= 18964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.70D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00577 0.00722 0.00818 0.01150 0.01518 0.01661 0.02062 0.02080 0.02102 0.02105 0.02110 0.02114 0.02115 0.02120 0.03093 0.04338 0.04873 0.05061 0.05118 0.05409 0.05467 0.06205 0.06257 0.06449 0.08503 0.08625 0.08892 0.09377 0.09931 0.10830 0.11616 0.12044 0.13125 0.13380 0.15396 0.15787 0.15951 0.15987 0.16000 0.16005 0.16052 0.18538 0.21853 0.21988 0.22035 0.22933 0.23610 0.23867 0.25045 0.27593 0.29167 0.31618 0.31723 0.32004 0.32274 0.32296 0.32423 0.32507 0.32573 0.32761 0.33216 0.33249 0.33286 0.33464 0.34698 0.34974 0.35017 0.35081 0.35111 0.38174 0.39543 0.41650 0.41716 0.45129 0.45773 0.45797 0.48146 RFO step: Lambda=-1.07841149D-07. 1 2 0.00112111 0.00000070 0.00000051 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D72 2.78497 2.78232 2.80768 2.80478 2.80045 2.90289 2.11597 2.08880 2.90593 2.09229 2.11619 2.88400 2.11740 2.09644 2.10049 2.08322 2.08377 2.10084 2.67634 2.68038 2.67296 2.07397 2.66827 2.07073 2.67121 2.07122 2.67512 2.07161 2.07098 1.91146 1.92830 1.96720 1.96434 1.91871 1.93968 1.90160 1.90576 1.91380 1.88388 1.91777 1.90246 1.94955 1.91019 1.89934 1.88398 1.97391 1.95404 1.86475 1.90568 1.90366 1.85718 1.94170 1.91373 1.84050 1.91124 1.94110 1.91447 1.94150 1.84164 1.91421 1.93980 1.91146 1.91417 2.10524 2.10283 2.07457 2.10701 2.08640 2.08977 2.10416 2.06678 2.11214 2.09559 2.09241 2.09517 2.09872 2.09183 2.09264 2.08628 2.09817 2.09872 1.01199 -1.10480 3.11841 -1.01281 -3.11825 1.10444 0.99732 -1.11461 3.09496 -3.07142 1.09983 -0.97378 -0.99767 -3.09085 1.11202 3.06948 0.97631 -1.10401 1.19691 -0.96488 -2.99160 -2.89116 1.23024 -0.79648 -1.00966 1.10858 -3.05581 1.12253 -3.04241 -0.92361 -3.09989 -0.98165 1.13715 1.01214 3.05875 -1.10672 3.10061 -1.13597 0.98174 -1.12753 0.91908 3.03680 -2.46168 0.71594 -0.27358 2.90404 1.74923 -1.35634 -3.09759 0.04684 0.00855 -3.13020 3.10140 -0.05531 -0.00479 3.12168 -0.00556 -3.14085 3.13319 -0.00210 -0.00196 3.14084 -3.12804 0.01476 -0.00130 -3.13838 3.13397 -0.00310 0.00503 -3.14108 -3.13777 -0.00070 -0.00003 -0.00004 0.00007 0.00009 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00032 -0.00031 0.00035 0.00044 0.00026 -0.00004 0.00009 -0.00013 -0.00005 -0.00012 0.00008 -0.00016 0.00004 -0.00012 0.00004 0.00003 0.00002 0.00005 0.00006 -0.00002 -0.00004 0.00008 0.00007 0.00003 0.00010 0.00005 -0.00002 0.00005 0.00005 -0.00002 -0.00028 -0.00042 -0.00035 -0.00007 -0.00042 0.00006 0.00003 0.00007 0.00034 -0.00009 0.00003 -0.00026 -0.00006 0.00008 0.00030 -0.00001 -0.00034 0.00002 -0.00009 0.00007 0.00038 0.00012 -0.00002 0.00026 -0.00026 0.00006 -0.00013 0.00021 0.00021 -0.00006 0.00010 -0.00031 -0.00013 -0.00012 0.00012 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00027 0.00030 0.00004 -0.00032 -0.00025 0.00011 0.00039 0.00020 -0.00091 -0.00063 -0.00083 -0.00001 0.00010 -0.00014 0.00106 0.00117 0.00093 0.00080 0.00119 0.00090 -0.00021 0.00018 -0.00012 -0.00022 -0.00035 -0.00066 -0.00077 -0.00090 -0.00120 -0.00029 -0.00042 -0.00073 0.00005 0.00050 0.00020 -0.00001 0.00045 0.00014 0.00037 0.00083 0.00052 -0.00144 -0.00129 -0.00195 -0.00180 -0.00150 -0.00135 0.00006 0.00019 -0.00008 0.00004 -0.00006 -0.00006 0.00009 0.00009 0.00006 -0.00002 -0.00007 -0.00014 -0.00007 -0.00013 -0.00007 -0.00013 -0.00004 -0.00009 0.00004 -0.00001 0.00004 0.00010 0.00010 0.00015 0.00004 0.00006 0.00008 0.00004 0.00005 0.00005 -0.00003 0.00005 0.00006 0.00004 -0.00004 -0.00006 0.00000 0.00003 0.00006 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00007 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00012 -0.00009 0.00008 0.00009 -0.00001 -0.00003 0.00006 0.00004 -0.00004 -0.00002 0.00007 0.00013 -0.00005 -0.00007 -0.00005 -0.00003 -0.00016 0.00016 0.00000 0.00002 0.00005 -0.00007 0.00004 0.00006 -0.00005 0.00007 -0.00006 -0.00005 0.00007 0.00000 0.00004 -0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00006 -0.00009 -0.00003 0.00006 0.00005 0.00008 0.00002 0.00000 0.00001 0.00014 0.00012 0.00012 0.00006 0.00003 0.00001 -0.00004 -0.00008 -0.00010 0.00010 0.00008 0.00007 0.00012 0.00010 0.00010 -0.00017 -0.00003 -0.00010 -0.00019 -0.00005 -0.00012 -0.00022 -0.00008 -0.00014 -0.00003 0.00000 -0.00009 0.00013 0.00016 0.00007 0.00003 0.00006 -0.00004 -0.00074 -0.00080 -0.00064 -0.00070 -0.00068 -0.00074 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00008 -0.00006 0.00002 -0.00004 0.00004 0.00002 0.00011 0.00003 0.00005 -0.00004 -0.00003 0.00001 0.00007 -0.00007 -0.00001 -0.00001 -0.00007 -0.00003 -0.00008 -0.00027 -0.00025 0.00043 0.00048 0.00030 0.00001 0.00006 -0.00008 0.00002 -0.00008 0.00004 -0.00022 0.00004 -0.00010 0.00010 -0.00001 0.00001 0.00008 0.00007 -0.00003 -0.00011 0.00006 0.00002 0.00003 0.00008 0.00001 -0.00005 0.00001 0.00002 -0.00014 -0.00037 -0.00034 -0.00026 -0.00008 -0.00045 0.00012 0.00007 0.00004 0.00032 -0.00002 0.00016 -0.00031 -0.00013 0.00003 0.00027 -0.00017 -0.00018 0.00002 -0.00006 0.00012 0.00032 0.00016 0.00003 0.00020 -0.00020 0.00000 -0.00019 0.00028 0.00020 -0.00002 0.00008 -0.00035 -0.00017 -0.00011 0.00013 -0.00002 0.00003 -0.00008 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00007 0.00001 -0.00003 0.00001 0.00006 0.00018 0.00027 0.00010 -0.00027 -0.00017 0.00013 0.00039 0.00020 -0.00078 -0.00052 -0.00071 0.00006 0.00013 -0.00012 0.00101 0.00108 0.00083 0.00091 0.00127 0.00097 -0.00008 0.00028 -0.00002 -0.00039 -0.00038 -0.00075 -0.00096 -0.00095 -0.00132 -0.00051 -0.00050 -0.00087 0.00003 0.00050 0.00011 0.00013 0.00060 0.00021 0.00040 0.00088 0.00048 -0.00218 -0.00209 -0.00259 -0.00250 -0.00218 -0.00209 0.00006 0.00012 -0.00002 0.00004 -0.00006 0.00001 0.00003 0.00011 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00008 -0.00011 -0.00015 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00007 0.00007 2.78470 2.78207 2.80810 2.80526 2.80075 2.90290 2.11603 2.08872 2.90594 2.09221 2.11623 2.88377 2.11744 2.09635 2.10059 2.08321 2.08377 2.10092 2.67640 2.68035 2.67285 2.07403 2.66829 2.07075 2.67129 2.07123 2.67506 2.07162 2.07100 1.91132 1.92793 1.96685 1.96409 1.91864 1.93923 1.90171 1.90583 1.91383 1.88420 1.91774 1.90261 1.94924 1.91007 1.89938 1.88426 1.97374 1.95386 1.86477 1.90561 1.90378 1.85750 1.94186 1.91376 1.84070 1.91104 1.94110 1.91428 1.94178 1.84184 1.91419 1.93987 1.91111 1.91400 2.10512 2.10296 2.07455 2.10704 2.08633 2.08982 2.10417 2.06675 2.11216 2.09557 2.09242 2.09518 2.09872 2.09176 2.09271 2.08629 2.09814 2.09874 1.01205 -1.10462 3.11868 -1.01272 -3.11852 1.10427 0.99745 -1.11422 3.09516 -3.07220 1.09931 -0.97449 -0.99762 -3.09072 1.11190 3.07050 0.97739 -1.10317 1.19782 -0.96361 -2.99063 -2.89124 1.23051 -0.79650 -1.01006 1.10820 -3.05656 1.12157 -3.04336 -0.92493 -3.10040 -0.98215 1.13628 1.01217 3.05926 -1.10662 3.10073 -1.13536 0.98195 -1.12712 0.91997 3.03728 -2.46386 0.71385 -0.27618 2.90154 1.74705 -1.35842 -3.09752 0.04697 0.00853 -3.13016 3.10134 -0.05529 -0.00476 3.12179 -0.00554 -3.14082 3.13315 -0.00214 -0.00200 3.14077 -3.12816 0.01461 -0.00133 -3.13840 3.13395 -0.00312 0.00507 -3.14105 -3.13770 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.004779 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.236945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 7 3 4 5 6 14 15 7 16 17 8 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 28 1.4737 1.4723 1.4858 1.4842 1.4819 1.5361 1.1197 1.1053 1.5377 1.1072 1.1198 1.5261 1.1205 1.1094 1.1115 1.1024 1.1027 1.1117 1.4163 1.4184 1.4145 1.0975 1.412 1.0958 1.4135 1.096 1.4156 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 3 3 4 2 2 2 6 6 14 2 2 2 7 7 16 2 2 2 8 8 18 1 1 1 3 3 20 1 1 1 4 4 22 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 4 5 5 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 109.5188 110.4837 112.7122 112.5487 109.9342 111.1356 108.9535 109.1921 109.6525 107.9384 109.8799 109.0027 111.7009 109.4459 108.8244 107.9442 113.0968 111.9585 106.8424 109.1873 109.0716 106.4086 111.2511 109.6485 105.4528 109.5058 111.2171 109.6913 111.2397 105.518 109.676 111.1422 109.5184 109.674 120.6211 120.4833 118.8641 120.7225 119.5421 119.7352 120.5598 118.4177 121.0168 120.0687 119.886 120.0443 120.248 119.8528 119.8992 119.535 120.2164 120.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 7 7 7 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 5 5 10 10 5 5 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 20 21 4 22 23 6 14 15 6 14 15 7 16 17 7 16 17 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 9 10 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 57.9826 -63.3005 178.6716 -58.03 -178.6626 63.2799 57.1422 -63.8627 177.3279 -175.9795 63.0156 -55.7938 -57.1625 -177.0927 63.7142 175.8685 55.9382 -63.2548 68.578 -55.2837 -171.4058 -165.6511 70.4873 -45.6348 -57.8494 63.5171 -175.0849 64.3163 -174.3172 -52.9192 -177.6106 -56.2441 65.1538 57.9915 175.2535 -63.4105 177.6518 -65.0862 56.2498 -64.6024 52.6596 173.9956 -141.0438 41.0203 -15.6751 166.3891 100.2235 -77.7123 -177.4786 2.684 0.4902 -179.3472 177.697 -3.169 -0.2747 178.8593 -0.3186 -179.9574 179.5184 -0.1203 -0.1125 179.9571 -179.2238 0.8459 -0.0746 -179.8156 179.5635 -0.1775 0.2884 -179.9706 -179.7812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858554 0.000000 2.450405 1.500558 0.000000 2.449860 1.501454 2.455650 0.000000 4.259044 1.501935 2.473580 2.461286 0.000000 1.443356 2.466800 1.535883 2.871954 3.815942 0.000000 1.441684 2.465559 2.870114 1.537431 3.807548 2.395103 0.000000 5.189441 2.477512 2.992435 3.800182 1.510692 4.363728 4.937737 0.000000 6.173157 3.644933 3.808379 4.897826 2.522564 5.276657 6.090139 1.402297 0.000000 5.498543 2.957774 3.502878 4.340803 2.528715 4.550924 5.205193 1.403564 2.426269 0.000000 7.246353 4.793944 4.830196 6.151480 3.808180 6.186063 7.239346 2.425255 1.398327 2.796619 0.000000 6.679357 4.293970 4.590805 5.717064 3.811224 5.578142 6.511881 2.425567 2.797897 1.396321 2.420237 0.000000 7.470194 5.058535 5.161764 6.498150 4.313547 6.319678 7.423613 2.803148 2.424421 2.423439 1.397798 1.399382 0.000000 2.766423 2.187946 1.110734 2.775614 2.761802 2.180677 3.327940 3.415644 3.913911 4.243489 5.027233 5.284354 5.621356 0.000000 3.407047 2.128383 1.112547 3.412736 2.698051 2.181334 3.860425 2.601370 3.260005 2.941567 4.044990 3.790566 4.272554 1.789529 0.000000 3.403359 2.131223 3.412979 1.110508 2.681993 3.861942 2.179125 4.033526 5.199730 4.476117 6.438756 5.870083 6.723665 3.790467 4.240061 0.000000 2.758477 2.190152 2.773417 1.111108 2.755482 3.322454 2.179390 4.194246 5.053948 5.009625 6.395012 6.358124 6.955025 2.632225 3.789916 1.790852 0.000000 4.508431 2.189433 2.763907 2.777987 1.112639 4.185217 4.195145 2.171624 2.615742 3.449263 4.011686 4.596325 4.822397 2.586347 3.088822 3.112791 2.608323 0.000000 4.820870 2.126255 3.423719 2.630750 1.116543 4.591169 4.048145 2.141259 3.163652 2.877550 4.365048 4.162706 4.768619 3.759266 3.722489 2.364607 3.004001 1.783808 0.000000 2.082241 2.769111 2.199312 3.314014 4.156669 1.104264 2.682204 4.505537 5.551723 4.346079 6.315880 5.286984 6.204296 3.108850 2.509234 4.111023 4.027886 4.762365 4.817188 0.000000 1.996145 3.444158 2.205101 3.828831 4.660732 1.103672 3.282046 5.092806 5.810585 5.328571 6.634368 6.214019 6.817125 2.476129 2.619197 4.874113 4.073445 4.874830 5.534845 1.813346 0.000000 1.995807 3.443728 3.829778 2.205884 4.650661 3.283289 1.103679 5.902639 7.013222 6.247116 8.221171 7.577389 8.470689 4.084104 4.875469 2.612813 2.476643 4.891258 4.777962 3.638449 3.990563 0.000000 2.081875 2.762754 3.306737 2.199637 4.143279 2.680470 1.104410 5.079613 6.354699 5.047493 7.384799 6.295836 7.362797 4.027726 4.102091 2.508807 3.107989 4.766763 4.274700 2.492596 3.637818 1.813876 0.000000 6.315239 3.945280 4.026874 4.991572 2.731569 5.554294 6.272395 2.165966 1.087647 3.415362 2.154755 3.885516 3.406746 3.831607 3.663610 5.335899 4.905452 2.357300 3.383449 6.018145 6.012225 7.093781 6.707771 0.000000 5.064643 2.714811 3.478550 3.948062 2.725501 4.240913 4.620925 2.159550 3.411788 1.091103 3.887657 2.165307 3.415475 4.392925 3.131282 3.982086 4.803053 3.799958 2.879978 3.851900 5.137931 5.656954 4.277208 4.313568 0.000000 8.087485 5.722615 5.644831 7.032748 4.677938 7.023556 8.153939 3.410515 2.156909 3.885133 1.088514 3.407264 2.158532 5.685802 4.857194 7.349730 7.160227 4.685168 5.241235 7.231573 7.370597 9.106519 8.370914 2.477027 4.976165 0.000000 7.166804 4.966909 5.277660 6.347945 4.683239 6.050285 6.978261 3.411545 3.886550 2.156156 3.406893 1.088655 2.159680 6.086827 4.477114 6.448068 7.102414 5.560135 4.940836 5.572527 6.686858 8.052528 6.600915 4.974165 2.492965 4.306674 0.000000 8.440852 6.113127 6.143830 7.565748 5.401181 7.231037 8.442125 3.890824 3.410063 3.408582 2.159329 2.160131 1.087677 6.601115 5.191496 7.788863 8.034346 5.889168 5.832020 7.056413 7.660733 9.503213 8.334774 4.303805 4.314213 2.487505 2.487590 0.000000 2.0388255 0.3911578 0.3781485 -9.91990 -9.91551 -9.90840 -9.90130 -9.90055 -9.90014 -9.89979 -9.89596 -0.94174 -0.83702 -0.78037 -0.70040 -0.69592 -0.67624 -0.63756 -0.58796 -0.57916 -0.54642 -0.52313 -0.50070 -0.46322 -0.44431 -0.42167 -0.41964 -0.41416 -0.40828 -0.39574 -0.38098 -0.37234 -0.36195 -0.35100 -0.34760 -0.33865 -0.31935 -0.31550 -0.30593 -0.29763 -0.28930 -0.24709 -0.22689 -0.21943 -0.19855 -0.17490 -0.03583 -0.03293 0.06203 0.08342 0.09272 0.10453 0.10465 0.11331 0.11633 0.12740 0.13054 0.13592 0.14347 0.14509 0.15400 0.16282 0.16673 0.17326 0.17687 0.18413 0.19239 0.19773 0.20658 0.21417 0.21639 0.22324 0.23710 0.24498 0.26691 0.27662 0.28143 0.29010 0.30039 0.31149 0.31851 0.32168 0.33190 0.34215 0.34953 0.35424 0.36679 0.37010 0.37528 0.37942 0.39238 0.39661 0.40709 0.41384 0.41848 0.42300 0.44315 0.45158 0.46253 0.48677 0.50790 0.52029 0.52598 0.53561 0.58908 0.61291 0.63002 0.65254 0.66042 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0.73260 0.62102 0.92798 0.79118 0.91805 0.13027 0.07142 0.15795 1.17433 0.81419 0.73372 0.61187 0.81909 0.91216 0.90245 0.05297 0.17594 0.14585 1.17432 0.81410 0.72969 0.68816 0.83559 0.93372 0.87229 0.05232 0.22211 0.18125 1.17439 0.81415 0.74730 0.60017 0.77360 0.91213 0.91333 0.07128 0.17499 0.14912 1.17438 0.81414 0.74624 0.60263 0.94168 0.72308 0.93454 0.16594 0.05979 0.16159 1.17438 0.81393 0.75751 0.38039 0.88474 0.80297 0.90955 -0.08839 0.10409 -0.19897 1.17436 0.81403 0.75249 0.53622 0.90046 0.80766 0.92169 0.12027 0.20701 0.22991 1.17436 0.81400 0.75231 0.54004 0.90824 0.80792 0.91339 0.09876 0.23656 0.12479 1.17439 0.81412 0.75590 0.50605 0.90230 0.80640 0.91237 0.09579 0.22231 0.03387 1.17439 0.81411 0.75538 0.51258 0.89655 0.79994 0.92528 0.01748 0.17444 0.16172 1.17439 0.81414 0.75526 0.52176 0.91177 0.80469 0.90502 0.15567 0.18564 0.02084 0.51243 0.28775 0.50946 0.26003 0.51247 0.27960 0.51243 0.29227 0.51441 0.28421 0.50971 0.27146 0.51545 0.28773 0.51582 0.27081 0.51606 0.27189 0.51549 0.28981 0.52073 0.23847 0.51522 0.21939 0.51992 0.25153 0.51980 0.25068 0.51981 0.24866 -1.1918 -0.5630 0.7334 1.5084 -84.0493 -76.4274 -73.3015 -7.5302 2.7098 0.8028 -6.1232 1.4987 4.6246 -7.5302 2.7098 0.8028 -76.9644 0.1784 -2.0479 6.6971 -9.4732 1.5653 -11.3391 1.1934 0.0001 -6.1315 -3282.9584 -409.8862 -450.7481 -118.6729 149.8041 80.8673 15.9378 82.8340 38.9113 -596.5575 -586.0850 -147.8886 29.5460 17.2719 19.2173 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904459 0.000000 2.484505 1.485758 0.000000 2.484527 1.484226 2.440037 0.000000 4.308630 1.481932 2.470594 2.466970 0.000000 1.473743 2.474569 1.536142 2.869685 3.815455 0.000000 1.472339 2.473830 2.869078 1.537749 3.813830 2.406172 0.000000 5.289449 2.509912 3.080393 3.820929 1.526145 4.425633 4.962925 0.000000 6.398080 3.732275 4.024488 4.983951 2.556711 5.472791 6.203533 1.416257 0.000000 5.510616 2.971541 3.520246 4.319638 2.556793 4.522104 5.160356 1.418397 2.440713 0.000000 7.495354 4.902385 5.078176 6.245070 3.859871 6.415614 7.361950 2.460355 1.414469 2.823731 0.000000 6.747879 4.346351 4.682983 5.724660 3.856770 5.620152 6.502016 2.458072 2.820092 1.411989 2.444361 0.000000 7.651697 5.154016 5.357794 6.559751 4.371780 6.483286 7.494142 2.846261 2.449979 2.451828 1.413544 1.415611 0.000000 2.773383 2.158934 1.119723 2.747240 2.779162 2.178165 3.309825 3.554567 4.215084 4.311626 5.366783 5.438195 5.896171 0.000000 3.433788 2.120400 1.105347 3.394001 2.682626 2.173391 3.857301 2.695608 3.484417 2.981327 4.322045 3.921516 4.509942 1.799436 0.000000 3.433470 2.121079 3.396325 1.107193 2.680818 3.858712 2.173520 4.016376 5.208609 4.443420 6.447971 5.843759 6.719261 3.761218 4.222601 0.000000 2.770548 2.164746 2.754075 1.119839 2.785328 3.311904 2.174858 4.256647 5.197428 5.029468 6.550243 6.414130 7.074010 2.586948 3.765944 1.801084 0.000000 4.580490 2.166430 2.731219 2.847555 1.120481 4.178024 4.255000 2.169933 2.638942 3.458472 4.048596 4.622452 4.862519 2.568337 3.005083 3.191117 2.709426 0.000000 4.818862 2.092738 3.396155 2.569015 1.109389 4.566255 3.998808 2.160160 3.138559 2.974980 4.373543 4.255569 4.827375 3.720731 3.716630 2.301423 2.944855 1.785640 0.000000 2.123452 2.751381 2.176118 3.283405 4.105207 1.111531 2.681249 4.489576 5.652518 4.234773 6.445141 5.239117 6.271832 3.098136 2.482593 4.076240 4.000230 4.710934 4.761782 0.000000 2.062267 3.439314 2.191055 3.851856 4.648434 1.102394 3.332855 5.135964 6.012357 5.262000 6.872581 6.220331 6.968626 2.483668 2.561687 4.891639 4.098203 4.853305 5.501561 1.810120 0.000000 2.062137 3.438248 3.852104 2.191750 4.645705 3.334023 1.102682 5.915519 7.122074 6.184140 8.337075 7.546788 8.526423 4.097172 4.890788 2.559658 2.476715 4.965978 4.685531 3.668222 4.112850 0.000000 2.122719 2.750232 3.282041 2.177828 4.103145 2.681204 1.111717 5.033662 6.381063 4.927682 7.412068 6.199480 7.338687 3.997926 4.074687 2.482078 3.096092 4.780843 4.203838 2.474166 3.667380 1.810316 0.000000 6.590691 4.038560 4.271856 5.106696 2.758646 5.795875 6.428532 2.177855 1.097496 3.436182 2.178336 3.917559 3.442297 4.177352 3.892882 5.361261 5.083076 2.381471 3.312869 6.163091 6.278186 7.254450 6.777153 0.000000 4.942609 2.665717 3.365511 3.861195 2.737436 4.065069 4.478113 2.166082 3.426425 1.095782 3.919323 2.188377 3.450892 4.326222 3.040977 3.930504 4.749911 3.795195 3.014665 3.595532 4.917484 5.496038 4.068334 4.331262 0.000000 8.392108 5.847488 5.935674 7.151567 4.734031 7.310050 8.315088 3.450197 2.178762 3.919755 1.096043 3.439555 2.179631 6.082549 5.170466 7.369518 7.346836 4.729209 5.233739 7.413092 7.684067 9.266844 8.431670 2.504952 5.015293 0.000000 7.179950 5.007849 5.330305 6.332884 4.731684 6.038283 6.927276 3.448835 3.916331 2.176343 3.438444 1.096248 2.180102 6.197983 4.571247 6.413538 7.133120 5.589171 5.059315 5.471657 6.626872 7.975297 6.464044 5.013793 2.522382 4.346817 0.000000 8.639127 6.219708 6.357885 7.635162 5.467635 7.415605 8.521698 3.942179 3.444263 3.445339 2.181374 2.183576 1.095918 6.899559 5.448913 7.787186 8.164086 5.937699 5.899206 7.143894 7.836959 9.567373 8.315802 4.348380 4.359493 2.513840 2.514130 0.000000 2.0556493 0.3796948 0.3643768 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5512 LenP2D= 18891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.174979839602 -557.241788653998 -0.066808814396 -557.354243977279 -0.112455323281 -557.356929277631 -0.002685300352 -557.361054030154 -0.004124752523 -557.361109770743 -0.000055740589 -557.361123848199 -0.000014077455 -557.361125802693 -0.000001954495 -557.361129510628 -0.000003707935 -557.361129783094 -0.000000272467 -557.361129753709 0.000000029385 -557.361129837513 -0.000000083804 -557.361129839206 -0.000000001693 -557.361129839417 -0.000000000211 -557.361129839420 -0.000000000004 -557.361129839 15 5.548702549669e+02 -2.858732813221e+03 9.658233912769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.68888544e-01 -2.21515677e-01 2.88550949e-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 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 1 1 0.016995506 0.009495795 0.003432710 0.003400206 0.000776634 0.017193796 -0.008510143 -0.001972817 -0.012138715 -0.004178695 -0.007018949 -0.011309597 0.004115456 -0.008539273 -0.009513614 -0.000771718 0.009485093 0.002924161 0.006668925 -0.004557190 0.007066312 0.007652213 -0.001739769 0.009122451 0.000153508 0.000705025 0.002853797 0.004797408 -0.004902986 -0.005336393 -0.007467113 0.005600769 0.006371931 -0.002085844 -0.002260981 -0.009283143 -0.009258071 0.003190052 -0.003231016 0.002561869 -0.001025467 0.004360803 0.003841619 -0.001727097 0.001034057 -0.000169863 0.001796618 -0.000461220 0.000177078 0.003758391 0.002694237 0.001162654 0.003132876 0.001569829 0.003575214 0.003747844 -0.001127694 -0.005847270 -0.000188635 -0.003215761 -0.007052019 0.001758220 -0.002261605 -0.002237983 -0.007173824 0.000101405 -0.002973928 -0.005673297 -0.001721470 0.002720946 0.000965044 0.005496081 0.002759611 -0.001120401 -0.000780245 -0.003449455 0.002833190 0.002807873 -0.001525566 -0.001147991 -0.004762129 -0.005054545 0.001803125 -0.001886843 0.017193796 0.005476997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.366865018697 -557.366913307113 -0.000048288415 -557.366913126705 0.000000180408 -557.366826854601 0.000086272104 -557.366826923196 -0.000000068595 -557.366827015714 -0.000000092518 -557.366827045772 -0.000000030058 -557.366827047743 -0.000000001971 -557.366827047894 -0.000000000150 -557.366827047927 -0.000000000033 -557.366827047923 0.000000000004 -557.366827048 11 5.544974803239e+02 -2.844982635077e+03 9.591464461388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755607 -13.995511 -9.937586 -9.936018 -9.927204 -9.922452 -9.917605 -9.912705 -9.905796 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0.33874 0.19427 0.47088 1.15942 0.83088 0.83154 0.75248 0.91632 0.94259 1.14762 0.09481 0.07917 0.35037 1.17432 0.81420 0.73296 0.61644 0.92768 0.79797 0.91447 0.12772 0.07907 0.15512 1.17433 0.81420 0.73382 0.60817 0.82581 0.90755 0.90280 0.05967 0.17156 0.14284 1.17432 0.81412 0.72992 0.68081 0.83324 0.93952 0.87000 0.05096 0.22015 0.17236 1.17441 0.81415 0.74505 0.61150 0.76794 0.90869 0.90945 0.07440 0.17264 0.14352 1.17441 0.81414 0.74382 0.61545 0.93523 0.72323 0.92756 0.16267 0.06810 0.15362 1.17442 0.81397 0.75689 0.39871 0.88381 0.78475 0.90855 -0.10064 0.13898 -0.20945 1.17439 0.81406 0.75135 0.55491 0.89992 0.78982 0.92160 0.09946 0.22196 0.22049 1.17439 0.81402 0.75172 0.55744 0.91367 0.78471 0.91368 0.10214 0.23800 0.12559 1.17442 0.81415 0.75557 0.51880 0.90450 0.78622 0.91147 0.09585 0.23130 0.02756 1.17442 0.81414 0.75510 0.52384 0.89637 0.78022 0.92611 0.00048 0.20207 0.15399 1.17442 0.81417 0.75514 0.53390 0.91361 0.78488 0.90319 0.14433 0.20814 0.01356 0.50941 0.29612 0.51226 0.25743 0.51366 0.27670 0.50958 0.30067 0.51153 0.29364 0.51214 0.26783 0.51206 0.29493 0.51578 0.26935 0.51588 0.27080 0.51211 0.29638 0.51636 0.25117 0.51249 0.22449 0.51627 0.25903 0.51628 0.25899 0.51600 0.25657 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 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 H H -0.247554 -0.105193 -0.339960 -0.340762 -0.485406 -0.321741 -0.318224 0.450015 -0.447967 -0.375362 -0.219849 -0.226737 -0.245351 0.194471 0.230307 0.209646 0.189748 0.194822 0.220028 0.193011 0.214863 0.213324 0.191516 0.232476 0.263019 0.224695 0.224735 0.227432 0.00000 -4.99676337e-01 -2.35229712e-01 2.79894531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2701 -0.5979 0.7114 1.5737 -85.0217 -76.6590 -73.3165 -7.4700 2.6929 0.4762 -6.6893 1.6734 5.0159 -7.4700 2.6929 0.4762 -90.3810 -0.4446 -2.2219 11.8868 -10.7078 5.6663 -13.6959 1.1563 -0.7004 -5.3497 -3417.9905 -383.6032 -475.4978 -122.1199 167.6805 80.3686 14.8720 96.5827 39.8858 -611.1731 -611.2692 -149.5129 29.8905 21.2251 18.7478 0 -557.366827 3.315E-9 3.573E-5 -4.973331,1.244151,3.7291799,-5.5537417,2.0021015,0.3540295 C01 [X(C11H15N1O1)] -0.4996763 -0.2352297 0.2798945 @ -0.000018140 -0.000009276 -0.000035152 -0.000069211 -0.000009982 -0.000056997 -0.000047346 0.000114972 -0.000048798 0.000050107 -0.000111733 0.000004365 -0.000105668 -0.000060608 0.000055595 0.000067666 -0.000033652 0.000062688 0.000018553 0.000092527 0.000043089 0.000092020 -0.000005026 0.000011893 -0.000058258 -0.000000380 -0.000020654 -0.000012342 0.000007105 0.000004815 0.000034532 -0.000002240 0.000040892 -0.000013095 0.000006003 0.000010938 0.000017576 -0.000016472 -0.000021822 0.000017755 -0.000031785 0.000031960 0.000017814 -0.000001733 -0.000008130 0.000024915 0.000009761 -0.000019854 -0.000000753 0.000029356 0.000004406 0.000001250 0.000035650 -0.000001551 0.000006286 0.000017302 -0.000016255 -0.000013920 -0.000004747 -0.000017345 -0.000015712 0.000002161 -0.000014579 0.000002724 -0.000012975 -0.000018430 -0.000015611 -0.000003927 -0.000010451 0.000013697 -0.000002515 0.000018721 0.000005658 -0.000003131 -0.000008380 0.000001547 -0.000002417 0.000007598 0.000004723 -0.000000957 -0.000003455 -0.000006768 -0.000001282 0.000004891 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000249546 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27719.inp" -scrdir="/scratch/" chk=000249546-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249546 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000388 0.000071 0.108565 0.032723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.9718787529 160 372 160 48 48 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904459 0.000000 2.484504 1.485758 0.000000 2.484527 1.484226 2.440037 0.000000 4.308630 1.481932 2.470593 2.466970 0.000000 1.473743 2.474569 1.536142 2.869685 3.815455 0.000000 1.472338 2.473830 2.869078 1.537750 3.813830 2.406172 0.000000 5.289448 2.509911 3.080393 3.820928 1.526145 4.425632 4.962925 0.000000 6.398080 3.732276 4.024488 4.983951 2.556711 5.472791 6.203533 1.416257 0.000000 5.510616 2.971541 3.520246 4.319638 2.556794 4.522104 5.160356 1.418397 2.440713 0.000000 7.495354 4.902385 5.078176 6.245070 3.859872 6.415614 7.361950 2.460356 1.414469 2.823732 0.000000 6.747879 4.346351 4.682983 5.724660 3.856770 5.620151 6.502016 2.458072 2.820092 1.411989 2.444361 0.000000 7.651697 5.154017 5.357795 6.559751 4.371781 6.483286 7.494143 2.846262 2.449979 2.451829 1.413544 1.415612 0.000000 2.773382 2.158934 1.119723 2.747240 2.779162 2.178165 3.309825 3.554567 4.215084 4.311626 5.366783 5.438195 5.896171 0.000000 3.433788 2.120401 1.105348 3.394001 2.682627 2.173391 3.857301 2.695608 3.484417 2.981326 4.322045 3.921516 4.509943 1.799436 0.000000 3.433470 2.121079 3.396325 1.107193 2.680817 3.858712 2.173521 4.016375 5.208610 4.443420 6.447971 5.843760 6.719262 3.761219 4.222601 0.000000 2.770547 2.164746 2.754075 1.119839 2.785328 3.311903 2.174857 4.256647 5.197429 5.029468 6.550244 6.414131 7.074011 2.586948 3.765945 1.801084 0.000000 4.580490 2.166430 2.731219 2.847555 1.120481 4.178024 4.255000 2.169934 2.638942 3.458473 4.048597 4.622453 4.862520 2.568337 3.005084 3.191116 2.709426 0.000000 4.818862 2.092738 3.396154 2.569014 1.109389 4.566255 3.998809 2.160160 3.138559 2.974980 4.373543 4.255569 4.827376 3.720731 3.716630 2.301423 2.944855 1.785640 0.000000 2.123452 2.751381 2.176119 3.283405 4.105207 1.111531 2.681249 4.489575 5.652518 4.234773 6.445141 5.239117 6.271832 3.098136 2.482593 4.076241 4.000231 4.710934 4.761783 0.000000 2.062268 3.439315 2.191055 3.851856 4.648434 1.102394 3.332855 5.135964 6.012357 5.262000 6.872581 6.220331 6.968626 2.483668 2.561687 4.891639 4.098203 4.853305 5.501561 1.810121 0.000000 2.062137 3.438248 3.852104 2.191751 4.645705 3.334023 1.102682 5.915519 7.122074 6.184140 8.337076 7.546788 8.526423 4.097172 4.890788 2.559658 2.476715 4.965978 4.685531 3.668222 4.112851 0.000000 2.122718 2.750233 3.282041 2.177828 4.103145 2.681204 1.111717 5.033662 6.381063 4.927682 7.412068 6.199481 7.338688 3.997926 4.074687 2.482079 3.096092 4.780842 4.203838 2.474166 3.667380 1.810316 0.000000 6.590691 4.038560 4.271856 5.106696 2.758646 5.795875 6.428532 2.177856 1.097496 3.436182 2.178336 3.917559 3.442297 4.177352 3.892882 5.361261 5.083077 2.381472 3.312869 6.163090 6.278185 7.254450 6.777153 0.000000 4.942609 2.665717 3.365511 3.861195 2.737437 4.065068 4.478114 2.166082 3.426425 1.095781 3.919323 2.188377 3.450892 4.326222 3.040977 3.930505 4.749911 3.795195 3.014666 3.595531 4.917485 5.496038 4.068335 4.331262 0.000000 8.392108 5.847488 5.935674 7.151567 4.734032 7.310049 8.315088 3.450197 2.178762 3.919755 1.096043 3.439555 2.179632 6.082549 5.170466 7.369518 7.346837 4.729209 5.233739 7.413092 7.684067 9.266844 8.431670 2.504952 5.015293 0.000000 7.179950 5.007850 5.330305 6.332884 4.731684 6.038283 6.927276 3.448836 3.916331 2.176343 3.438444 1.096248 2.180102 6.197983 4.571248 6.413538 7.133121 5.589172 5.059316 5.471657 6.626872 7.975297 6.464045 5.013793 2.522382 4.346817 0.000000 8.639126 6.219708 6.357885 7.635161 5.467635 7.415604 8.521698 3.942179 3.444262 3.445338 2.181374 2.183576 1.095917 6.899558 5.448912 7.787185 8.164086 5.937699 5.899206 7.143893 7.836959 9.567373 8.315801 4.348379 4.359492 2.513841 2.514129 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,3,4,6,7,5,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:28ONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s8;s8;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0556492 0.3796948 0.3643768 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= 5886 NPrTT= 29721 LenC2= 5512 LenP2D= 18891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.190519366151 -557.253536019855 -0.063016653703 -557.359702208680 -0.106166188825 -557.361723972105 -0.002021763425 -557.366840248232 -0.005116276127 -557.366931537296 -0.000091289064 -557.366945587784 -0.000014050487 -557.366947640628 -0.000002052844 -557.366774995176 0.000172645452 -557.366775122423 -0.000000127247 -557.366775145314 -0.000000022892 -557.366775206603 -0.000000061289 -557.366775210775 -0.000000004173 -557.366775210923 -0.000000000148 -557.366775210948 -0.000000000025 -557.366775210935 0.000000000013 -557.366775211 16 5.544976918323e+02 -2.844982789851e+03 9.591464440545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.07D+02 7.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 4.96D+01 1.55D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.37D-01 6.14D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 3.42D-05 5.95D-04. 45 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 8.69D-09 8.88D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 7.81D-13 1.26D-07. 1 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 4.28D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.544 -11.264 111.092 12.140 12.083 99.158 244.736 -26.501 202.373 27.460 40.520 181.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244S Sat Feb 3 09:56:31 2018 -18.75560 -13.99551 -9.93758 -9.93602 -9.92721 -9.92245 -9.91760 -9.91270 -9.90579 -9.90477 -9.90446 -9.90404 -9.89917 -0.92892 -0.84254 -0.77346 -0.69863 -0.69482 -0.67149 -0.64128 -0.58493 -0.58179 -0.54401 -0.52286 -0.49991 -0.46087 -0.44445 -0.42236 -0.41814 -0.41452 -0.40633 -0.39566 -0.37925 -0.36970 -0.36284 -0.35285 -0.34786 -0.34019 -0.31801 -0.31267 -0.30729 -0.29649 -0.29338 -0.25410 -0.22449 -0.21855 -0.20078 -0.17129 -0.03808 -0.03627 0.05528 0.08187 0.09193 0.09860 0.10194 0.10741 0.11629 0.12644 0.12886 0.13346 0.14131 0.14355 0.15220 0.15981 0.16333 0.17408 0.17512 0.17897 0.18874 0.19694 0.20421 0.20852 0.21317 0.21893 0.23343 0.24142 0.26775 0.27153 0.27887 0.29060 0.29929 0.31261 0.31436 0.32221 0.32624 0.34110 0.34369 0.35372 0.36392 0.36928 0.37133 0.37597 0.38576 0.39678 0.40389 0.40743 0.41355 0.42011 0.43949 0.44586 0.45744 0.47950 0.49976 0.50767 0.51967 0.53177 0.58984 0.59608 0.62577 0.63304 0.64228 0.67603 0.71902 0.72419 0.73899 0.76532 0.84336 0.88680 0.89007 0.89863 0.90837 0.91185 0.92595 0.94482 0.95733 0.97764 0.98979 1.01083 1.03879 1.05564 1.06710 1.07803 1.11385 1.11665 1.13856 1.15295 1.16677 1.17805 1.19151 1.23479 1.25723 1.33564 1.35692 1.48652 1.49131 1.53185 1.70975 22.32257 22.47923 22.53729 22.55448 22.55987 22.59446 22.63160 22.65104 22.66628 22.68820 22.77884 31.53259 41.52644 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 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 H H -0.247634 -0.105322 -0.339825 -0.340553 -0.485417 -0.321645 -0.318134 0.449993 -0.447996 -0.375362 -0.219833 -0.226752 -0.245327 0.194400 0.230283 0.209610 0.189696 0.194803 0.220045 0.192969 0.214869 0.213292 0.191469 0.232493 0.263030 0.224694 0.224726 0.227425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.247634 -0.105322 0.084859 0.058753 -0.070569 0.086193 0.086628 0.449993 -0.215503 -0.112331 0.004860 -0.002026 -0.017901 0.00000 5.06935707e-01 3.31675586e-01 -1.27700276e-01 1.55544403e+02 -1.12638844e+01 1.11091733e+02 1.21399016e+01 1.20827573e+01 9.91577552e+01 -26.0100 -10.5782 -0.0004 -0.0002 0.0003 9.3944 30.6103 50.4140 66.6778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6586 50.2711 66.5485 157.3832 205.5796 234.8518 280.3314 298.1670 323.2727 392.6355 406.7773 442.3251 465.0198 484.5688 588.9339 604.8558 617.5491 704.9714 738.4553 775.0420 803.4302 811.4509 839.8114 860.1122 896.6995 918.1484 982.2498 986.4081 990.4530 997.6532 1002.7572 1025.5128 1028.1253 1052.3981 1076.5947 1083.3853 1105.2939 1127.2189 1147.1641 1169.9529 1180.9882 1187.9931 1211.1461 1219.3075 1261.2002 1275.0165 1292.4330 1310.9076 1330.6033 1338.8665 1356.8247 1367.9805 1375.4031 1392.5656 1439.7121 1441.2608 1446.4426 1450.2806 1457.5585 1469.0871 1482.8292 1594.1999 1614.4446 2845.7828 2858.6038 2870.5658 2952.0342 2956.3565 2986.0252 3020.1292 3040.8918 3079.6724 3084.2601 3113.1844 3122.5536 3135.8445 3147.2429 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