Gaussian 09 GINC-KIMIK2027 CBGUSER 000217367 EM64L-G09RevD.01 6-Dec-2017 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 202.1445999999999 0 1 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26736.inp" -scrdir="/scratch/" chk=000217367.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 000217367 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 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 15 15 15 10 15 10 4 5 6 14 17 18 19 20 21 22 23 24 8 9 10 11 25 12 26 13 27 13 28 29 16 16 30 31 1.3817 1.4657 1.2101 1.5061 1.4924 1.4937 1.4455 1.1212 1.1188 1.1017 1.1038 1.0991 1.1028 1.0994 1.1019 1.4046 1.4027 1.4825 1.3962 1.0935 1.397 1.0933 1.3996 1.0891 1.3992 1.089 1.0901 1.2069 1.4386 1.1111 1.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 14 14 17 3 3 3 19 19 20 3 3 3 22 22 23 8 8 9 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 1 1 16 16 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 15 5 6 6 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 10 11 25 25 12 26 26 2 7 7 13 27 27 13 28 28 12 29 29 16 30 31 30 31 31 117.5702 111.0685 109.5725 110.3678 110.5873 107.5713 113.3981 108.9875 109.5585 106.5613 108.7937 108.943 115.1299 106.925 108.5147 108.2319 108.6348 115.2224 109.163 108.1636 106.7268 108.6008 120.3587 118.0662 121.5748 119.6596 119.5704 120.77 119.6423 119.6339 120.7238 121.3963 110.2943 128.2947 120.0101 119.9168 120.0731 120.0458 119.8962 120.058 120.2834 119.8414 119.8752 109.6963 101.298 109.1724 112.7665 112.2658 111.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 4 14 4 14 14 16 14 16 16 15 16 15 20 28 20 28 -1 -1 -2 -2 180.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8011 180.1773 179.4413 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 15 15 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 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 2 7 16 30 31 14 17 18 14 17 18 19 20 21 19 20 21 22 23 24 22 23 24 1 30 31 1 30 31 1 30 31 11 25 11 25 12 26 12 26 1 2 1 2 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 4.4897 -176.7958 89.9998 -150.6158 -33.405 -64.6986 176.3862 58.8181 173.1053 54.1901 -63.3781 176.5317 60.3052 -61.4542 -61.7354 -177.9619 60.2788 -177.3768 61.1237 -61.3536 60.0096 -61.4899 176.0327 90.7136 -21.63 -148.0039 -151.2156 96.4408 -29.9331 -35.3113 -147.6549 85.9712 -0.0894 179.8553 -179.9046 0.0401 0.0919 -179.9266 179.9004 -0.1181 -175.1223 3.4795 5.0649 -176.3332 0.0279 -179.9744 -179.9161 0.0816 -0.0329 179.9497 179.9858 -0.0316 0.0307 -179.9773 -179.967 0.025 -0.0283 179.9798 179.9892 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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= 8001 NPrTT= 40851 LenC2= 6882 LenP2D= 22259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.74D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00260 0.00452 0.00480 0.00588 0.00959 0.01713 0.01763 0.01993 0.02050 0.02082 0.02094 0.02097 0.02106 0.02108 0.02116 0.02120 0.02800 0.03025 0.03226 0.03647 0.05035 0.05522 0.05921 0.06828 0.06916 0.07232 0.07349 0.08253 0.09457 0.10971 0.12004 0.13873 0.13967 0.15415 0.15831 0.15992 0.15999 0.16000 0.16000 0.16003 0.16013 0.16027 0.16091 0.16356 0.17593 0.19539 0.21977 0.22004 0.22224 0.22919 0.23593 0.24471 0.24545 0.25211 0.27139 0.29971 0.31455 0.31750 0.32345 0.32419 0.32534 0.33248 0.33350 0.33398 0.33486 0.33543 0.33749 0.33810 0.34415 0.34432 0.34814 0.34925 0.34951 0.35490 0.37283 0.38928 0.39629 0.41488 0.41750 0.45217 0.45722 0.45844 0.47667 0.51429 0.88619 1.02016 RFO step: Lambda=-6.87835743D-09. 1 2 0.00147372 0.00000089 0.00000056 0.00000006 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 2.65631 2.83858 2.37195 2.80860 2.79129 2.78995 2.78393 2.09357 2.12370 2.08659 2.08455 2.11711 2.08633 2.11814 2.08823 2.68245 2.68221 2.81860 2.66393 2.06928 2.66610 2.06608 2.67539 2.06976 2.67477 2.06997 2.07087 2.33106 2.76526 2.08357 2.08934 2.02304 1.96655 1.93713 1.96435 1.98437 1.88221 1.95307 1.89776 1.88470 1.85691 1.90858 1.91083 1.97489 1.89021 1.88933 1.88812 1.90863 1.98274 1.91765 1.88211 1.88350 1.88643 2.09431 2.05793 2.13094 2.09433 2.07036 2.11850 2.09035 2.08092 2.11191 2.14666 1.94944 2.18702 2.09440 2.09328 2.09550 2.09764 2.09166 2.09388 2.09534 2.09406 2.09379 1.95020 1.81526 1.88894 1.94329 1.93743 1.92456 3.17497 3.16390 3.11195 3.16487 0.04756 -3.10531 1.71007 -2.47495 -0.42834 -1.07376 3.10375 1.06734 2.98834 0.88266 -1.15375 3.05816 0.98980 -1.11763 -1.01844 -3.08680 1.08896 -3.07291 1.10685 -1.00863 0.98798 -1.11544 3.05226 1.55862 -0.47070 -2.61267 -2.62362 1.63024 -0.51172 -0.62805 -2.65737 1.48385 -0.00150 3.13925 -3.14130 -0.00055 0.00112 -3.13904 3.14084 0.00069 -3.09976 0.03024 0.04366 -3.10952 0.00062 -3.14112 -3.14010 0.00135 0.00013 -3.14118 3.14026 -0.00105 0.00062 -3.14152 -3.14082 0.00022 -0.00100 3.14114 3.14031 -0.00074 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00006 0.00005 0.00006 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00011 -0.00005 0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00007 0.00002 0.00019 0.00001 0.00004 -0.00045 -0.00042 -0.00039 0.00006 0.00006 0.00005 0.00025 0.00026 0.00025 0.00014 0.00009 0.00011 -0.00009 -0.00014 -0.00012 -0.00014 -0.00013 -0.00010 0.00006 0.00007 0.00010 -0.00045 -0.00045 -0.00037 -0.00052 -0.00052 -0.00045 -0.00044 -0.00044 -0.00037 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00007 0.00009 0.00008 0.00011 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00009 0.00008 0.00005 -0.00002 0.00003 0.00004 -0.00002 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00004 -0.00005 0.00000 0.00003 -0.00013 -0.00003 0.00002 0.00002 0.00030 0.00022 0.00021 0.00014 0.00017 0.00012 0.00014 0.00017 -0.00008 -0.00007 -0.00004 -0.00021 -0.00019 -0.00019 0.00002 0.00004 0.00004 0.00008 0.00009 0.00007 -0.00015 -0.00014 -0.00016 -0.00142 -0.00131 -0.00131 -0.00141 -0.00130 -0.00131 -0.00143 -0.00132 -0.00133 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00013 0.00006 0.00014 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00011 -0.00007 0.00007 0.00004 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00008 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00006 -0.00004 -0.00006 0.00004 -0.00013 0.00005 0.00004 0.00021 0.00031 0.00026 -0.00023 -0.00028 -0.00022 0.00018 0.00020 0.00022 0.00017 0.00020 0.00021 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00006 -0.00004 -0.00003 -0.00009 -0.00007 -0.00006 -0.00186 -0.00176 -0.00169 -0.00193 -0.00182 -0.00175 -0.00187 -0.00176 -0.00169 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00020 0.00015 0.00022 0.00017 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 2.65642 2.83851 2.37202 2.80864 2.79132 2.78998 2.78392 2.09358 2.12370 2.08659 2.08454 2.11712 2.08632 2.11815 2.08823 2.68247 2.68223 2.81850 2.66392 2.06928 2.66610 2.06608 2.67540 2.06976 2.67477 2.06996 2.07087 2.33105 2.76529 2.08356 2.08934 2.02306 1.96659 1.93711 1.96434 1.98439 1.88220 1.95307 1.89774 1.88472 1.85690 1.90860 1.91081 1.97490 1.89023 1.88931 1.88811 1.90863 1.98271 1.91764 1.88211 1.88353 1.88644 2.09429 2.05797 2.13092 2.09434 2.07032 2.11853 2.09036 2.08090 2.11193 2.14659 1.94948 2.18705 2.09441 2.09330 2.09548 2.09764 2.09168 2.09387 2.09534 2.09406 2.09379 1.95025 1.81522 1.88900 1.94325 1.93736 1.92460 3.17485 3.16394 3.11199 3.16508 0.04787 -3.10505 1.70983 -2.47522 -0.42856 -1.07358 3.10395 1.06756 2.98851 0.88286 -1.15353 3.05810 0.98971 -1.11770 -1.01850 -3.08689 1.08888 -3.07296 1.10682 -1.00866 0.98789 -1.11551 3.05220 1.55676 -0.47246 -2.61436 -2.62554 1.62842 -0.51347 -0.62992 -2.65914 1.48215 -0.00151 3.13924 -3.14129 -0.00053 0.00111 -3.13902 3.14081 0.00068 -3.09956 0.03039 0.04388 -3.10935 0.00065 -3.14111 -3.14008 0.00135 0.00015 -3.14116 3.14025 -0.00107 0.00061 -3.14153 -3.14081 0.00022 -0.00102 3.14113 3.14030 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005494 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.137844e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 15 15 15 10 15 10 4 5 6 14 17 18 19 20 21 22 23 24 8 9 10 11 25 12 26 13 27 13 28 29 16 16 30 31 1.4057 1.5021 1.2552 1.4862 1.4771 1.4764 1.4732 1.1079 1.1238 1.1042 1.1031 1.1203 1.104 1.1209 1.105 1.4195 1.4194 1.4915 1.4097 1.095 1.4108 1.0933 1.4158 1.0953 1.4154 1.0954 1.0959 1.2335 1.4633 1.1026 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 14 14 17 3 3 3 19 19 20 3 3 3 22 22 23 8 8 9 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 1 1 16 16 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 15 5 6 6 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 10 11 25 25 12 26 26 2 7 7 13 27 27 13 28 28 12 29 29 16 30 31 30 31 31 115.9116 112.6752 110.9895 112.5487 113.6962 107.8428 111.9028 108.7336 107.9851 106.3931 109.3535 109.4824 113.1531 108.3008 108.2509 108.1811 109.3562 113.6024 109.8735 107.8372 107.9165 108.0846 119.9952 117.9107 122.094 119.9963 118.6228 121.3809 119.7682 119.2282 121.0035 122.9947 111.6947 125.3072 120.0004 119.9363 120.0633 120.1859 119.8434 119.9707 120.0539 119.981 119.9651 111.7381 104.0066 108.2284 111.3421 111.0064 110.2692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 4 14 4 14 16 14 16 15 16 20 28 20 -1 -1 -2 181.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2779 178.3017 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 15 15 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 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 2 7 16 30 31 14 17 18 14 17 18 19 20 21 19 20 21 22 23 24 22 23 24 1 30 31 1 30 31 1 30 31 11 25 11 25 12 26 12 26 1 2 1 2 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 2.7249 -177.9212 97.9796 -141.8041 -24.5419 -61.5219 177.8318 61.1543 171.2191 50.5728 -66.1047 175.2199 56.7116 -64.0354 -58.3522 -176.8605 62.3925 -176.0646 63.418 -57.7904 56.6072 -63.9101 174.8815 89.3023 -26.9694 -149.6949 -150.3222 93.4061 -29.3194 -35.9846 -152.2562 85.0182 -0.0858 179.8659 -179.9832 -0.0316 0.0641 -179.8536 179.9571 0.0394 -177.6031 1.7328 2.5017 -178.1624 0.0358 -179.9727 -179.9145 0.0771 0.0073 -179.9765 179.9235 -0.0603 0.0357 -179.9957 -179.9559 0.0127 -0.0574 179.974 179.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261760 0.000000 5.497533 6.505608 0.000000 4.788071 5.348487 1.506122 0.000000 5.229387 6.534723 1.492353 2.472149 0.000000 6.931365 7.755753 1.493745 2.450920 2.451553 0.000000 2.351104 2.426052 7.123124 6.306703 6.624109 8.429115 0.000000 3.646135 2.908494 8.210471 7.268779 7.752626 9.431074 1.404625 0.000000 2.700288 3.660280 7.145337 6.602500 6.389979 8.474159 1.402658 2.435561 0.000000 1.381677 1.210138 6.274287 5.327764 6.050639 7.610013 1.482488 2.475922 2.518500 0.000000 4.770864 4.302007 9.183217 8.346202 8.555871 10.369909 2.421427 1.396210 2.804457 3.762798 0.000000 4.096563 4.840681 8.248573 7.775357 7.348651 9.511493 2.420235 2.803530 1.397046 3.791144 2.427289 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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0.87555 0.88110 0.90062 0.10997 0.13259 0.16630 1.17428 0.81431 0.73340 0.69287 0.91344 0.82838 0.94080 0.19707 0.12647 0.21416 1.17429 0.81432 0.73524 0.67872 0.82869 0.94577 0.90580 0.12096 0.23221 0.18891 1.17431 0.81390 0.75578 0.44520 0.86870 0.89613 0.86620 0.02851 -0.10576 0.03760 1.17438 0.81401 0.75547 0.54751 0.86183 0.92754 0.82956 0.09387 0.18447 0.16508 1.17438 0.81399 0.75553 0.55484 0.88588 0.89084 0.84159 0.15902 0.05290 0.20571 1.17452 0.81383 0.80775 0.18492 0.83749 0.87791 0.77706 0.09426 0.11088 0.11586 1.17438 0.81413 0.75628 0.50955 0.88155 0.89521 0.84710 0.15131 -0.00336 0.19676 1.17438 0.81412 0.75599 0.50786 0.86649 0.91799 0.83935 0.04054 0.16514 0.14112 1.17442 0.81413 0.75997 0.51157 0.87711 0.90579 0.82841 0.15259 0.08533 0.11576 1.17449 0.81371 0.75193 0.28960 0.89747 0.81784 0.84912 0.06735 0.18604 0.13915 1.17432 0.81419 0.74561 0.64938 0.77048 0.91596 0.94468 0.04881 0.16524 0.17371 1.17442 0.81378 0.74588 0.26264 0.91495 0.82585 0.85490 0.05971 0.15106 0.14709 0.50330 0.25750 0.50579 0.27331 0.51415 0.25966 0.51128 0.23766 0.51580 0.28735 0.51346 0.25589 0.51584 0.28658 0.51449 0.25725 0.51211 0.21958 0.51171 0.21242 0.51832 0.24472 0.51845 0.24625 0.51823 0.24645 0.50601 0.25172 0.49969 0.24393 -0.0582 2.3634 0.5501 2.4273 -79.2160 -91.9612 -91.3228 3.4146 -3.0784 1.6400 8.2840 -4.4612 -3.8228 3.4146 -3.0784 1.6400 51.1109 -7.6964 6.8284 15.7112 22.5473 70.9714 22.7697 -17.6151 -10.9106 -0.5973 -6170.1115 -1051.6961 -482.3046 9.2767 -129.5222 15.8713 -64.4647 -103.3686 -58.0070 -1163.9540 -1196.7443 -248.1304 -39.4665 -38.4643 -19.2519 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 0 202.1445999999999 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339434 0.000000 5.706347 6.873828 0.000000 4.943669 5.700177 1.486247 0.000000 5.460439 6.947544 1.477085 2.466440 0.000000 7.123707 8.115795 1.476378 2.441429 2.456412 0.000000 2.398048 2.442177 7.504332 6.634791 7.080313 8.817008 0.000000 3.702974 2.890814 8.621356 7.632969 8.254991 9.859117 1.419489 0.000000 2.767762 3.712772 7.550248 6.930238 6.869609 8.888628 1.419363 2.458459 0.000000 1.405659 1.255180 6.595137 5.614519 6.418982 7.925010 1.491541 2.494348 2.547331 0.000000 4.847728 4.299554 9.638566 8.739826 9.116708 10.853272 2.450102 1.409691 2.833848 3.796349 0.000000 4.178412 4.888433 8.696031 8.134737 7.887168 9.982091 2.448166 2.829481 1.410842 3.830536 2.452544 0.000000 5.038380 5.125147 9.673608 8.964876 8.953768 10.910916 2.827247 2.446917 2.449913 4.318099 1.415757 1.415429 0.000000 3.551895 4.458456 2.477721 1.473191 2.989052 3.767264 5.439993 6.518468 5.785457 4.315522 7.690484 7.081326 7.936995 0.000000 1.502110 2.762324 4.982631 4.169145 5.082786 6.381978 3.783997 4.955049 4.267946 2.465269 6.210550 5.678733 6.514377 2.696555 0.000000 2.454748 3.518742 3.592938 2.706083 3.855104 4.955611 4.545976 5.683197 4.955185 3.315110 6.906698 6.322587 7.180709 1.233543 1.463315 0.000000 5.606954 6.081631 2.108399 1.107870 3.402776 2.590291 7.342458 8.269226 7.779009 6.196757 9.450063 9.025323 9.791580 2.108562 4.631014 3.230669 0.000000 5.146762 5.669089 2.172099 1.123814 2.774636 2.783645 6.475179 7.343519 6.801454 5.602161 8.375412 7.905382 8.628856 2.110840 4.631507 3.221959 1.786924 0.000000 6.294359 7.938152 2.117066 3.413241 1.104175 2.694036 7.959566 9.180677 7.618842 7.346349 9.989897 8.580172 9.720653 3.959452 5.909218 4.764421 4.215082 3.795847 0.000000 4.509902 6.205678 2.117887 2.691299 1.103097 3.403804 6.209551 7.457772 5.938181 5.567719 8.323578 6.997885 8.122764 2.618622 4.224962 3.175193 3.704861 3.092039 1.789120 0.000000 5.717657 7.040473 2.176746 2.812044 1.120326 2.790593 7.003468 8.072670 6.776238 6.501576 8.835637 7.671884 8.656483 3.452071 5.557272 4.329785 3.792772 2.653453 1.802542 1.800879 0.000000 7.779958 8.977830 2.116381 3.396108 2.680250 1.104037 9.530756 10.638639 9.470646 8.690335 11.586255 10.526625 11.536544 4.578024 7.061818 5.694986 3.599274 3.795677 2.443454 3.675411 3.106369 0.000000 7.443679 8.280710 2.182014 2.782873 2.809173 1.120870 8.889075 9.832366 8.973222 8.104239 10.757009 9.979612 10.826095 4.194377 6.856640 5.407202 3.004313 2.657659 3.151134 3.819504 2.680276 1.798156 0.000000 7.519984 8.314884 2.123684 2.674619 3.407922 1.105046 9.295093 10.298120 9.501632 8.274477 11.376614 10.662862 11.545089 4.004284 6.605356 5.187179 2.339811 3.135846 3.678727 4.226212 3.814903 1.786240 1.801794 0.000000 4.044200 2.548943 8.814243 7.688561 8.622468 10.003877 2.168691 1.095016 3.440907 2.666219 2.189499 3.924238 3.448729 6.593818 5.059030 5.771563 8.197477 7.387161 9.606044 7.881916 8.459140 10.857180 9.970032 10.338217 0.000000 2.399541 4.016609 6.877255 6.419298 6.125714 8.255896 2.173805 3.443617 1.093324 2.763078 3.927066 2.185153 3.446915 5.263329 3.811179 4.446501 7.313340 6.416534 6.792923 5.132690 6.141594 8.754183 8.429880 8.902517 4.332793 0.000000 5.825467 4.962062 10.540085 9.574166 10.065292 11.709121 3.442831 2.174366 3.929117 4.667839 1.095270 3.445104 2.181189 8.566533 7.124401 7.808241 10.235049 9.148704 10.965620 9.313502 9.736741 12.481054 11.560001 12.201694 2.526514 5.022333 0.000000 4.820028 5.850522 8.970051 8.577416 8.015257 10.243496 3.441066 3.924857 2.174492 4.718068 3.444628 1.095379 2.179989 7.579087 6.289569 6.876016 9.531937 8.374980 8.592452 7.122577 7.793828 10.688248 10.249800 11.000133 5.019609 2.519132 4.349510 0.000000 6.106774 6.199827 10.598028 9.937613 9.803460 11.804914 3.923105 3.439263 3.441598 5.413893 2.180792 2.180325 1.095858 8.957708 7.591630 8.236239 10.790712 9.558524 10.528649 8.994540 9.447963 12.400219 11.674947 12.480441 4.357051 4.353172 2.512054 2.509984 0.000000 2.067296 3.673761 5.235401 4.682954 5.274249 6.667182 4.412039 5.662149 4.662007 3.247888 6.841180 6.041621 7.002986 3.253736 1.102576 2.128691 5.137635 5.312105 5.940421 4.344447 5.906618 7.211876 7.275291 6.897432 5.858959 4.029300 7.797989 6.523604 8.049869 0.000000 2.125500 2.314583 5.669872 4.669971 5.963145 6.983747 3.983753 4.928836 4.764360 2.519573 6.278900 6.150962 6.798138 3.260673 1.105629 2.126885 4.922263 5.093459 6.832664 5.193492 6.410070 7.745347 7.439378 7.064414 4.804404 4.514539 7.085997 6.885325 7.891430 1.811827 0.000000 1.0392453 0.1781342 0.1644755 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= 178 178 180 180 180 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 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= 8001 NPrTT= 40851 LenC2= 6757 LenP2D= 21786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.280661067064 -708.372342550037 -0.091681482974 -708.433094497732 -0.060751947694 -707.979347659406 0.453746838326 -708.517403726536 -0.538056067129 -708.556546550327 -0.039142823792 -708.557936744427 -0.001390194099 -708.557979159598 -0.000042415171 -708.557987368663 -0.000008209065 -708.557969665003 0.000017703660 -708.557969223469 0.000000441534 -708.557969916160 -0.000000692691 -708.557969973022 -0.000000056863 -708.557970002472 -0.000000029450 -708.557970003460 -0.000000000988 -708.557970003624 -0.000000000164 -708.557970003619 0.000000000005 -708.557970003633 -0.000000000014 -708.557970004 18 7.056597941305e+02 -3.610033634856e+03 1.216557735605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29086752e-02 9.29845268e-01 2.16419598e-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 7 6 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 0.005592512 0.018772279 -0.012205936 -0.002789921 -0.059024538 0.035620686 -0.000846374 0.006436285 0.016985409 -0.018229451 -0.000841975 -0.000827044 -0.001844368 -0.007217579 -0.015879217 -0.001569467 -0.004932933 -0.016380176 -0.003958168 -0.008252376 0.002067121 0.000764770 -0.008593263 0.005479785 -0.007381202 0.005654485 -0.008974071 0.007711043 0.044584603 -0.023424111 0.006662605 -0.003482100 0.007048882 -0.000920508 0.007948662 -0.004955611 0.008848080 0.007798958 0.002750514 -0.025867165 0.006340786 0.020148240 0.006950753 -0.006973055 -0.016263576 0.022964081 -0.013646148 -0.019297087 0.003778569 0.006608890 -0.000427630 -0.000752343 0.002263770 0.000810667 -0.002005974 0.001202259 -0.000014520 0.000379244 -0.000638100 0.000851421 0.001371531 0.002281378 0.011219970 -0.000080659 0.001653959 -0.000210160 0.003868368 0.003278305 0.010040110 -0.000490623 -0.002407444 0.001113114 -0.001217384 -0.001293910 -0.000182731 0.000109605 -0.000754273 0.000514350 0.003039409 -0.000877206 0.002835155 0.000143364 0.003885863 -0.001900802 0.002886803 0.002604706 0.000892081 -0.004513275 -0.005859873 0.004002754 -0.002603853 0.003479587 -0.001437586 0.059024538 0.011781621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.568653082533 -708.568677232388 -0.000024149855 -708.568676789688 0.000000442700 -708.568677389096 -0.000000599408 -708.568677424553 -0.000000035458 -708.568677432689 -0.000000008136 -708.568677433645 -0.000000000956 -708.568677433735 -0.000000000090 -708.568677433723 0.000000000012 -708.568677434 9 7.049570063951e+02 -3.570748038608e+03 1.197315437248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85923 0.95210 0.90871 1.04346 1.19166 1.16895 0.26295 0.40075 0.35916 1.13253 0.85916 0.97498 0.85966 1.22081 1.05139 1.10376 0.42842 0.24385 0.37794 1.15943 0.83091 0.83715 0.72526 0.90259 0.93175 1.16613 0.06886 0.10046 0.35647 1.17431 0.81422 0.73540 0.64068 0.86505 0.89404 0.89492 0.10199 0.13358 0.16259 1.17429 0.81433 0.73309 0.69414 0.92191 0.82145 0.93322 0.20191 0.11721 0.21027 1.17430 0.81434 0.73428 0.68128 0.82583 0.94659 0.90208 0.11330 0.23205 0.18967 1.17435 0.81393 0.75457 0.46433 0.86552 0.89197 0.85342 0.01010 -0.11330 0.06255 1.17441 0.81402 0.75614 0.55777 0.86110 0.92796 0.81313 0.08293 0.18255 0.16955 1.17441 0.81401 0.75565 0.56475 0.89012 0.88577 0.82655 0.15310 0.06043 0.20882 1.17463 0.81385 0.80707 0.23181 0.82703 0.86249 0.75611 0.08952 0.10253 0.12743 1.17441 0.81416 0.75603 0.52171 0.88354 0.88980 0.83296 0.14372 0.00093 0.20222 1.17441 0.81415 0.75584 0.51962 0.86610 0.91473 0.82503 0.03178 0.16398 0.15194 1.17445 0.81416 0.75996 0.52536 0.87988 0.89975 0.81239 0.14766 0.07565 0.13262 1.17454 0.81377 0.75241 0.33422 0.89359 0.80255 0.83377 0.06509 0.18849 0.14156 1.17435 0.81419 0.74482 0.65926 0.76232 0.90187 0.94984 0.04699 0.15017 0.17704 1.17446 0.81386 0.74598 0.30689 0.90547 0.81866 0.83685 0.04848 0.17015 0.14747 0.50853 0.24990 0.50424 0.27784 0.51326 0.26281 0.51149 0.23796 0.50843 0.30591 0.51286 0.25807 0.50841 0.30446 0.51329 0.26053 0.51047 0.21935 0.51178 0.21575 0.51524 0.25099 0.51534 0.25308 0.51537 0.25202 0.50868 0.24404 0.50073 0.23477 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 N C 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 -0.279399 -0.252496 -0.079003 -0.416773 -0.621824 -0.613739 0.222550 -0.339571 -0.333611 0.207542 -0.219485 -0.217591 -0.221883 0.000007 -0.380853 0.031738 0.241565 0.217923 0.223929 0.250552 0.185665 0.229067 0.187130 0.226178 0.270182 0.272470 0.233771 0.231585 0.232603 0.247282 0.264491 0.00000 -7.91355492e-02 9.25543521e-01 1.65687201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2011 2.3525 0.4211 2.3983 -76.4512 -92.4495 -92.2601 4.1737 -2.4709 1.2205 10.6024 -5.3959 -5.2065 4.1737 -2.4709 1.2205 42.8278 -9.0136 5.7354 12.2180 26.3534 71.6597 18.6294 -18.7284 -10.6492 -0.2131 -6742.9181 -1036.6688 -452.6370 34.7492 -104.4300 46.2227 -52.6781 -111.1030 -41.8437 -1276.3040 -1322.9927 -240.3642 -47.4101 -39.2244 -15.5619 0 -708.5686774 7.089E-9 8.486E-6 7.8826173,-4.0117096,-3.8709077,3.103077,-1.8370296,0.9073957 C01 [X(C13H15N1O2)] -0.0791355 0.9255435 0.1656872 @ -0.000011233 0.000000830 -0.000037127 -0.000002399 -0.000024685 -0.000000593 0.000005525 0.000003287 0.000018695 -0.000002414 0.000006322 -0.000010344 -0.000006943 -0.000003761 0.000002851 0.000003442 -0.000002134 -0.000003075 -0.000020899 -0.000020746 -0.000004555 0.000009278 0.000002223 0.000002831 0.000004348 0.000012093 -0.000001026 0.000019053 0.000029086 0.000010723 0.000000969 -0.000008583 0.000003640 -0.000003607 0.000006225 0.000003416 0.000003187 0.000003554 0.000005108 -0.000006658 -0.000001043 0.000000911 0.000011264 0.000014000 -0.000002776 0.000005005 -0.000006857 -0.000004250 -0.000001602 -0.000006934 -0.000003992 -0.000003749 -0.000012758 0.000000857 0.000001915 0.000007057 0.000002223 0.000000766 0.000004049 0.000001728 -0.000000325 -0.000001430 0.000004420 -0.000001814 0.000000012 0.000001368 -0.000000046 -0.000004916 0.000000468 -0.000002204 -0.000004595 -0.000003573 -0.000001587 -0.000005063 -0.000005169 -0.000000701 0.000002228 0.000005747 0.000000613 -0.000003026 0.000001298 0.000000505 0.000003490 0.000008533 0.000001004 -0.000001133 0.000007615 0.000000754 0.000009653 -0.000001773 -0.000001448 0.000003554 -0.000004178 202.1445999999999 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000217367 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16346.inp" -scrdir="/scratch/" chk=000217367-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 000217367 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 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000180 0.000048 0.108855 0.031023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.9069096115 190 444 190 58 58 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 0 202.1445999999999 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339435 0.000000 5.706347 6.873828 0.000000 4.943669 5.700177 1.486247 0.000000 5.460439 6.947545 1.477085 2.466440 0.000000 7.123707 8.115795 1.476378 2.441429 2.456412 0.000000 2.398048 2.442177 7.504331 6.634791 7.080313 8.817007 0.000000 3.702974 2.890813 8.621356 7.632969 8.254991 9.859117 1.419489 0.000000 2.767762 3.712772 7.550248 6.930238 6.869609 8.888628 1.419363 2.458458 0.000000 1.405659 1.255180 6.595137 5.614519 6.418983 7.925011 1.491541 2.494348 2.547331 0.000000 4.847729 4.299555 9.638567 8.739827 9.116709 10.853273 2.450102 1.409692 2.833848 3.796349 0.000000 4.178412 4.888433 8.696031 8.134737 7.887168 9.982090 2.448166 2.829481 1.410841 3.830536 2.452544 0.000000 5.038380 5.125147 9.673608 8.964876 8.953769 10.910916 2.827247 2.446917 2.449913 4.318099 1.415756 1.415430 0.000000 3.551895 4.458456 2.477720 1.473191 2.989052 3.767264 5.439993 6.518468 5.785458 4.315522 7.690485 7.081326 7.936996 0.000000 1.502109 2.762324 4.982630 4.169146 5.082786 6.381978 3.783996 4.955048 4.267946 2.465269 6.210550 5.678732 6.514377 2.696555 0.000000 2.454748 3.518742 3.592938 2.706083 3.855104 4.955611 4.545975 5.683196 4.955185 3.315110 6.906698 6.322587 7.180708 1.233543 1.463315 0.000000 5.606954 6.081631 2.108399 1.107871 3.402777 2.590292 7.342457 8.269226 7.779009 6.196758 9.450063 9.025323 9.791580 2.108561 4.631014 3.230669 0.000000 5.146762 5.669089 2.172099 1.123814 2.774636 2.783645 6.475178 7.343519 6.801454 5.602162 8.375413 7.905382 8.628856 2.110840 4.631508 3.221960 1.786924 0.000000 6.294359 7.938153 2.117066 3.413241 1.104175 2.694035 7.959566 9.180677 7.618843 7.346349 9.989897 8.580173 9.720653 3.959451 5.909219 4.764421 4.215083 3.795847 0.000000 4.509902 6.205679 2.117887 2.691299 1.103097 3.403804 6.209550 7.457771 5.938181 5.567720 8.323578 6.997885 8.122764 2.618622 4.224962 3.175193 3.704861 3.092039 1.789121 0.000000 5.717656 7.040473 2.176746 2.812044 1.120327 2.790594 7.003467 8.072669 6.776238 6.501576 8.835637 7.671884 8.656483 3.452071 5.557271 4.329785 3.792773 2.653453 1.802542 1.800878 0.000000 7.779958 8.977831 2.116381 3.396108 2.680250 1.104037 9.530756 10.638639 9.470646 8.690336 11.586256 10.526626 11.536545 4.578024 7.061819 5.694986 3.599275 3.795677 2.443454 3.675412 3.106370 0.000000 7.443679 8.280710 2.182014 2.782872 2.809174 1.120871 8.889075 9.832366 8.973222 8.104240 10.757009 9.979612 10.826095 4.194376 6.856640 5.407202 3.004313 2.657659 3.151135 3.819504 2.680277 1.798157 0.000000 7.519984 8.314885 2.123684 2.674620 3.407922 1.105047 9.295093 10.298120 9.501632 8.274477 11.376615 10.662862 11.545089 4.004284 6.605356 5.187179 2.339811 3.135847 3.678727 4.226213 3.814904 1.786240 1.801794 0.000000 4.044201 2.548943 8.814243 7.688561 8.622469 10.003877 2.168691 1.095017 3.440908 2.666219 2.189500 3.924238 3.448729 6.593818 5.059030 5.771563 8.197477 7.387162 9.606045 7.881917 8.459140 10.857181 9.970032 10.338217 0.000000 2.399541 4.016609 6.877255 6.419298 6.125715 8.255896 2.173805 3.443616 1.093324 2.763078 3.927066 2.185153 3.446915 5.263329 3.811178 4.446501 7.313340 6.416535 6.792924 5.132690 6.141594 8.754184 8.429880 8.902517 4.332793 0.000000 5.825466 4.962061 10.540084 9.574166 10.065293 11.709121 3.442830 2.174366 3.929116 4.667838 1.095270 3.445104 2.181188 8.566533 7.124400 7.808241 10.235048 9.148704 10.965620 9.313501 9.736740 12.481054 11.560001 12.201694 2.526514 5.022333 0.000000 4.820027 5.850522 8.970050 8.577415 8.015257 10.243495 3.441066 3.924856 2.174491 4.718068 3.444627 1.095379 2.179989 7.579087 6.289568 6.876015 9.531936 8.374980 8.592451 7.122576 7.793827 10.688248 10.249799 11.000133 5.019609 2.519131 4.349510 0.000000 6.106774 6.199827 10.598029 9.937614 9.803461 11.804914 3.923105 3.439264 3.441597 5.413893 2.180791 2.180326 1.095859 8.957709 7.591630 8.236239 10.790712 9.558525 10.528649 8.994540 9.447963 12.400220 11.674948 12.480441 4.357051 4.353172 2.512054 2.509984 0.000000 2.067296 3.673760 5.235401 4.682954 5.274249 6.667182 4.412038 5.662148 4.662007 3.247888 6.841180 6.041620 7.002985 3.253736 1.102575 2.128690 5.137635 5.312105 5.940422 4.344447 5.906618 7.211876 7.275291 6.897432 5.858958 4.029300 7.797988 6.523603 8.049869 0.000000 2.125500 2.314584 5.669872 4.669972 5.963146 6.983747 3.983753 4.928836 4.764360 2.519573 6.278900 6.150962 6.798138 3.260673 1.105630 2.126885 4.922263 5.093460 6.832664 5.193492 6.410070 7.745347 7.439378 7.064414 4.804405 4.514539 7.085997 6.885325 7.891430 1.811826 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:5,6,13,11,12,14,16,8,9,4,15,7,10,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s7;s1s2s7;s8;s9;s11s12;s4;s1;s14s15;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0392453 0.1781342 0.1644755 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= 8001 NPrTT= 40851 LenC2= 6757 LenP2D= 21786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.299871942483 -708.381198104293 -0.081326161810 -708.405754384910 -0.024556280617 -708.092220877501 0.313533507409 -708.544855673783 -0.452634796282 -708.566246315868 -0.021390642085 -708.568370944017 -0.002124628148 -708.568473543317 -0.000102599300 -708.568497617379 -0.000024074063 -708.568504577143 -0.000006959764 -708.568671631647 -0.000167054503 -708.568672172679 -0.000000541033 -708.568672100086 0.000000072594 -708.568672453336 -0.000000353250 -708.568672470025 -0.000000016689 -708.568672471386 -0.000000001361 -708.568672471567 -0.000000000181 -708.568672471553 0.000000000014 -708.568672471589 -0.000000000036 -708.568672472 19 7.049569824758e+02 -3.570748283424e+03 1.197315718865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122660. 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= 18145 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= 7.97D-15 1.04D-09 XBig12= 3.06D+02 9.27D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.17D+02 2.12D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 4.92D-01 7.61D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.42D-04 9.85D-04. 60 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 1.92D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 1.80D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 6.47D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.822 -14.210 141.464 8.685 12.940 115.700 318.635 -25.686 268.244 20.085 45.646 222.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.300S Wed Dec 6 16:10:56 2017 -18.80701 -18.76044 -13.99558 -10.02993 -9.97793 -9.94818 -9.93033 -9.92148 -9.91863 -9.91802 -9.91776 -9.91759 -9.91525 -9.91412 -9.91114 -9.90799 -1.00551 -0.92972 -0.84268 -0.78971 -0.72421 -0.70178 -0.68657 -0.67728 -0.63827 -0.62615 -0.58090 -0.55643 -0.54309 -0.51766 -0.48492 -0.46009 -0.44311 -0.43450 -0.42797 -0.42443 -0.42100 -0.40799 -0.39353 -0.38580 -0.38390 -0.38059 -0.36757 -0.36050 -0.34096 -0.33066 -0.32911 -0.32436 -0.32188 -0.31795 -0.30506 -0.26400 -0.24094 -0.23785 -0.23729 -0.23398 -0.22885 -0.16519 -0.08801 -0.04749 -0.01703 0.00035 0.00466 0.07741 0.08724 0.09320 0.10209 0.10672 0.11074 0.11195 0.12220 0.12438 0.13257 0.13959 0.14325 0.15149 0.15815 0.15971 0.16167 0.16772 0.18202 0.19416 0.19665 0.20043 0.20287 0.20770 0.21251 0.21415 0.22727 0.23945 0.24672 0.25768 0.26341 0.26413 0.26988 0.28205 0.28639 0.29514 0.30768 0.31428 0.32186 0.32518 0.33132 0.33711 0.34224 0.35011 0.35622 0.36319 0.37004 0.37540 0.37779 0.38238 0.38879 0.39515 0.40313 0.41385 0.42671 0.43352 0.44350 0.45962 0.46799 0.48590 0.49179 0.51954 0.52939 0.53083 0.57840 0.58759 0.60288 0.61900 0.62102 0.65150 0.65498 0.68722 0.70198 0.72613 0.74675 0.75851 0.80634 0.81846 0.83820 0.85935 0.86572 0.88648 0.89928 0.90335 0.92620 0.93275 0.94881 0.95468 0.96202 0.98844 1.00367 1.01982 1.03469 1.04846 1.07983 1.09772 1.11463 1.11900 1.12892 1.13656 1.16639 1.20105 1.22413 1.23488 1.26730 1.27793 1.31744 1.32860 1.46817 1.47743 1.67001 1.75682 22.26351 22.36470 22.47441 22.53642 22.54442 22.56826 22.57663 22.59489 22.63537 22.65053 22.67031 22.76251 22.84857 31.51303 41.50969 41.55426 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 N C 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 -0.279426 -0.252560 -0.078921 -0.416753 -0.621884 -0.613645 0.222719 -0.339650 -0.333782 0.207720 -0.219536 -0.217603 -0.221877 -0.000070 -0.380926 0.031771 0.241569 0.217888 0.223913 0.250573 0.185665 0.229039 0.187098 0.226148 0.270202 0.272482 0.233812 0.231590 0.232624 0.247296 0.264525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.279426 -0.252560 -0.078921 0.042705 0.038266 0.028640 0.222719 -0.069448 -0.061299 0.207720 0.014276 0.013987 0.010746 -0.000070 0.130894 0.031771 0.00000 7.41683910e-02 9.40715302e-01 -2.04430158e-02 2.08821674e+02 -1.42103285e+01 1.41464092e+02 8.68505140e+00 1.29404134e+01 1.15700317e+02 -17.5074 -8.5648 -0.7383 -0.0010 -0.0009 -0.0008 1.8846 17.9415 22.4813 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 -13.5200 11.7352 22.2437 55.2555 67.8146 75.8959 135.6885 156.3790 191.7499 231.4156 236.7049 254.0311 271.7419 312.1110 316.3718 345.9328 361.3660 382.1897 404.2576 432.3855 445.0130 489.5876 566.8325 614.8304 655.6272 679.3466 701.6015 759.3840 788.1905 796.0626 811.7511 865.7175 874.7844 955.8338 962.1728 990.1084 994.2907 997.4263 1009.1554 1015.8839 1019.1191 1035.0910 1042.7913 1085.3736 1090.7505 1131.9427 1171.1944 1174.0184 1175.4735 1181.5596 1237.1837 1240.0762 1252.1433 1265.7958 1314.9418 1344.8214 1352.7924 1390.4127 1417.5161 1438.0905 1438.5610 1439.5559 1449.2119 1459.1587 1471.0478 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