Gaussian 09 GINC-KIMIK2035 CBGUSER 000250399 EM64L-G09RevD.01 10-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13435.inp" -scrdir="/scratch/" chk=000250399.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 000250399 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 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 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 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 14 29 14 6 25 26 5 6 17 18 8 10 14 19 8 9 12 20 11 13 11 21 22 15 23 16 24 16 27 28 1.37 0.9953 1.2073 1.4808 1.0149 1.0176 1.504 1.5449 1.109 1.1123 1.3764 1.4304 1.5305 1.1274 1.4295 1.4192 1.432 1.091 1.4313 1.4311 1.3713 1.0882 1.0896 1.3721 1.0892 1.3723 1.0889 1.4262 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 25 5 5 5 6 6 17 4 4 8 3 3 3 4 4 14 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 7 7 15 9 9 16 1 1 2 12 12 16 13 13 15 1 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 29 25 26 26 6 17 18 17 18 18 8 10 10 4 14 19 14 19 19 9 12 12 7 20 20 11 13 13 11 21 21 10 22 22 15 23 23 16 24 24 2 6 6 16 27 27 15 28 28 112.9983 111.171 111.7518 108.1849 111.413 110.2056 110.3753 109.5624 109.9916 105.1051 120.7902 119.1024 120.1068 114.7647 105.7804 108.4673 108.884 109.9147 108.8292 119.3334 121.5196 119.147 120.5142 120.9334 118.5519 119.0256 119.2502 121.7242 120.3617 118.9742 120.664 120.6576 118.5894 120.7529 120.3726 118.6376 120.9898 120.3857 118.686 120.9283 120.7669 109.4939 129.7303 120.4607 120.8742 118.6651 120.3839 120.9259 118.6903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 29 29 25 25 25 26 26 26 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 8 8 3 3 4 4 19 19 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 11 11 5 5 21 21 7 7 23 23 9 9 24 24 12 12 27 27 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 2 6 4 14 19 4 14 19 8 10 8 10 8 10 3 14 19 3 14 19 3 14 19 7 20 7 20 11 21 11 21 1 2 1 2 1 2 5 20 5 20 11 13 11 13 15 23 15 23 10 22 10 22 16 24 16 24 9 22 9 22 16 27 16 27 15 28 15 28 13 28 13 28 1.3209 -179.6656 68.6681 -171.2816 -54.6678 -52.3197 67.7306 -175.6556 -93.7058 86.0143 144.4525 -35.8273 28.8004 -151.4794 -173.5956 68.0887 -51.0371 -51.382 -169.6978 71.1765 63.6777 -54.638 -173.7638 179.9839 0.2151 0.2665 -179.5022 -179.9616 -0.0276 -0.2395 179.6945 112.7356 -68.3666 -123.4345 55.4633 -3.6331 175.2646 -0.1049 179.6693 179.9194 -0.3064 -0.0853 179.9694 179.891 -0.0543 -179.9765 0.0481 0.0477 -179.9276 0.1129 -179.8211 -179.9432 0.1228 0.0259 179.9953 -179.9178 0.0515 0.0469 179.9794 -179.886 0.0466 -0.0118 -179.9972 179.963 -0.0224 0.0103 179.9884 -179.9583 0.0198 -0.0176 -179.9962 179.9681 -0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6853 LenP2D= 23136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.77D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00351 0.00451 0.00576 0.01261 0.01540 0.01709 0.01727 0.01733 0.01907 0.01933 0.01944 0.02011 0.02044 0.02070 0.02072 0.02096 0.02136 0.02178 0.02218 0.02274 0.03903 0.04266 0.04572 0.05096 0.05491 0.06321 0.09214 0.13002 0.14685 0.15148 0.15930 0.15994 0.16000 0.16000 0.16003 0.16005 0.16029 0.16111 0.17025 0.17581 0.20796 0.21999 0.22290 0.22600 0.23002 0.23572 0.24361 0.24749 0.25031 0.25707 0.26623 0.29855 0.31503 0.32320 0.32563 0.32678 0.33920 0.34759 0.34871 0.34918 0.34929 0.34958 0.34997 0.35387 0.37120 0.38624 0.39055 0.39564 0.39714 0.40661 0.41292 0.42546 0.44897 0.45178 0.48132 0.48598 0.48609 0.49869 0.51472 0.89019 RFO step: Lambda=-4.28987982D-09. 1 2 0.00055024 0.00000027 0.00000038 0.00000033 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 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 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 D73 2.62953 1.88388 2.36685 2.77624 1.93163 1.93566 2.86970 2.98220 2.09272 2.09055 2.64669 2.71674 2.88719 2.08400 2.70906 2.73883 2.71154 2.07475 2.71059 2.70976 2.63500 2.07375 2.07261 2.63995 2.07260 2.63995 2.07269 2.70638 2.07048 2.07039 1.91252 2.00913 1.99075 1.98981 1.98925 1.92968 1.93446 1.85490 1.87069 1.87971 2.11649 2.09394 2.07216 1.99448 1.86621 1.90605 1.89937 1.90578 1.88909 2.07854 2.13065 2.07399 2.12265 2.08846 2.07208 2.06941 2.07950 2.13427 2.11447 2.07669 2.09201 2.10914 2.07483 2.09921 2.10815 2.07507 2.09996 2.10723 2.07540 2.10056 2.14219 1.96401 2.17691 2.10004 2.09711 2.08603 2.09745 2.09858 2.08716 -0.02331 3.10549 1.18679 -2.99359 -0.95330 -1.16138 0.94144 2.98172 -1.70419 1.39987 2.49097 -0.68815 0.40784 -2.77127 -3.12808 1.07085 -0.98785 -0.99832 -3.08257 1.14191 1.00792 -1.07633 -3.13503 3.10110 -0.03862 -0.00342 3.14004 -3.10314 0.04583 0.00188 -3.13234 2.18162 -0.97306 -1.93906 1.18944 0.13016 -3.02452 0.00199 -3.14146 3.14086 -0.00258 0.00102 3.13889 -3.13794 -0.00008 -3.13974 0.00240 -0.00086 3.14128 -0.00254 3.13507 -3.14029 -0.00268 0.00100 -3.14065 3.13873 -0.00293 0.00112 -3.13644 3.13527 -0.00228 0.00088 -3.14123 -3.14127 -0.00019 -0.00101 3.14114 3.14065 -0.00039 0.00006 3.14110 -3.14102 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00001 0.00124 0.00107 0.00119 0.00101 0.00110 0.00093 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00006 -0.00007 -0.00008 -0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00008 0.00003 -0.00016 -0.00015 -0.00021 0.00006 0.00007 0.00001 0.00050 0.00044 0.00047 0.00041 0.00046 0.00040 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00004 -0.00007 0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00007 0.00002 0.00009 0.00004 0.00009 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00011 -0.00009 -0.00012 -0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00010 -0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00003 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00011 -0.00033 -0.00117 -0.00124 -0.00120 -0.00089 -0.00096 -0.00092 0.00035 0.00027 0.00035 0.00026 0.00036 0.00028 -0.00014 -0.00013 -0.00005 -0.00015 -0.00014 -0.00006 -0.00017 -0.00015 -0.00007 -0.00006 -0.00009 0.00002 -0.00001 0.00007 0.00005 -0.00001 -0.00004 0.00132 0.00109 0.00128 0.00105 0.00120 0.00097 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.62943 1.88388 2.36688 2.77622 1.93164 1.93566 2.86971 2.98222 2.09273 2.09055 2.64671 2.71675 2.88720 2.08398 2.70907 2.73882 2.71155 2.07476 2.71060 2.70977 2.63501 2.07375 2.07261 2.63995 2.07260 2.63995 2.07269 2.70640 2.07048 2.07039 1.91262 2.00904 1.99063 1.98978 1.98930 1.92965 1.93447 1.85490 1.87068 1.87971 2.11649 2.09394 2.07216 1.99447 1.86625 1.90614 1.89930 1.90576 1.88907 2.07854 2.13065 2.07400 2.12265 2.08847 2.07207 2.06942 2.07951 2.13425 2.11447 2.07667 2.09202 2.10913 2.07482 2.09923 2.10815 2.07506 2.09997 2.10722 2.07539 2.10058 2.14224 1.96404 2.17683 2.10005 2.09713 2.08601 2.09745 2.09860 2.08714 -0.02342 3.10516 1.18562 -2.99483 -0.95450 -1.16227 0.94047 2.98080 -1.70385 1.40014 2.49132 -0.68789 0.40821 -2.77100 -3.12823 1.07072 -0.98790 -0.99848 -3.08271 1.14185 1.00776 -1.07648 -3.13510 3.10104 -0.03871 -0.00340 3.14003 -3.10307 0.04587 0.00186 -3.13238 2.18293 -0.97197 -1.93779 1.19050 0.13136 -3.02355 0.00197 -3.14144 3.14085 -0.00257 0.00102 3.13890 -3.13794 -0.00006 -3.13975 0.00239 -0.00087 3.14127 -0.00254 3.13508 -3.14029 -0.00268 0.00100 -3.14066 3.13874 -0.00293 0.00112 -3.13644 3.13530 -0.00226 0.00088 -3.14122 -3.14126 -0.00018 -0.00102 3.14113 3.14065 -0.00039 0.00007 3.14111 -3.14102 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003716 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264849e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 14 29 14 6 25 26 5 6 17 18 8 10 14 19 8 9 12 20 11 13 11 21 22 15 23 16 24 16 27 28 1.3915 0.9969 1.2525 1.4691 1.0222 1.0243 1.5186 1.5781 1.1074 1.1063 1.4006 1.4376 1.5278 1.1028 1.4336 1.4493 1.4349 1.0979 1.4344 1.4339 1.3944 1.0974 1.0968 1.397 1.0968 1.397 1.0968 1.4322 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 25 5 5 5 6 6 17 4 4 8 3 3 3 4 4 14 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 7 7 15 9 9 16 1 1 2 12 12 16 13 13 15 1 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 29 25 26 26 6 17 18 17 18 18 8 10 10 4 14 19 14 19 19 9 12 12 7 20 20 11 13 13 11 21 21 10 22 22 15 23 23 16 24 24 2 6 6 16 27 27 15 28 28 109.5793 115.1145 114.0617 114.0079 113.9759 110.5624 110.8363 106.2782 107.1829 107.6997 121.2662 119.9738 118.7259 114.2753 106.9261 109.2085 108.826 109.1933 108.237 119.0915 122.0772 118.831 121.6191 119.6597 118.7212 118.5685 119.1467 122.2845 121.15 118.9855 119.8632 120.8446 118.8788 120.2761 120.7883 118.893 120.3187 120.7353 118.9115 120.3531 122.7385 112.5294 124.7276 120.3236 120.1557 119.5207 120.175 120.2397 119.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 29 29 25 25 25 26 26 26 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 8 8 3 3 4 4 19 19 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 11 11 5 5 21 21 7 7 23 23 9 9 24 24 12 12 27 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 14 14 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 2 6 4 14 19 4 14 19 8 10 8 10 8 10 3 14 19 3 14 19 3 14 19 7 20 7 20 11 21 11 21 1 2 1 2 1 2 5 20 5 20 11 13 11 13 15 23 15 23 10 22 10 22 16 24 16 24 9 22 9 22 16 27 16 27 15 28 15 28 13 28 13 -1.3358 177.9315 67.9979 -171.5198 -54.6201 -66.542 53.9403 170.84 -97.6432 80.2068 142.7219 -39.4281 23.3678 -158.7823 -179.2259 61.3553 -56.5997 -57.1996 -176.6184 65.4266 57.7498 -61.669 -179.624 177.6799 -2.213 -0.1962 179.9109 -177.7968 2.6257 0.1075 -179.47 124.9976 -55.7523 -111.1001 68.1501 7.4577 -173.2922 0.1138 -179.9924 179.9581 -0.1481 0.0585 179.8451 -179.7909 -0.0043 -179.8938 0.1372 -0.0491 179.9819 -0.1457 179.6262 -179.9252 -0.1533 0.0576 -179.946 179.8358 -0.1678 0.0642 -179.7046 179.638 -0.1308 0.0502 -179.9792 -179.9813 -0.0107 -0.0578 179.9741 179.9459 -0.0222 0.0036 179.9719 -179.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.242031 0.000000 3.291681 3.038725 0.000000 3.474720 3.051628 2.548781 0.000000 3.599084 3.615959 3.857223 1.504006 0.000000 2.370409 2.482402 1.480831 1.544917 2.519010 0.000000 4.603366 4.694650 6.041573 3.823313 2.436448 4.618014 0.000000 3.762022 3.498666 4.727225 2.505199 1.376434 3.372545 1.429528 0.000000 5.189069 5.714443 6.541695 4.327874 2.824128 5.096885 1.419180 2.458732 0.000000 4.324635 4.873661 4.605221 2.529942 1.430361 3.319470 2.819781 2.432212 2.435307 0.000000 5.047647 5.765920 5.895438 3.793147 2.430914 4.532603 2.456372 2.813957 1.431282 1.371320 0.000000 5.355425 5.242796 7.112173 5.002003 3.750864 5.728063 1.432026 2.496935 2.458545 4.251624 3.763427 0.000000 6.329020 6.967137 7.940396 5.758895 4.255039 6.482824 2.459039 3.764272 1.431095 3.749289 2.500144 2.815918 0.000000 1.369992 1.207318 2.401689 2.501973 3.041244 1.530530 4.449915 3.279286 5.217919 4.087786 5.042700 5.257620 6.508923 0.000000 6.422870 6.541113 8.361700 6.228180 4.869614 6.937019 2.433177 3.745194 2.817555 5.072157 4.248609 1.372105 2.428425 6.492969 0.000000 6.857334 7.311461 8.731710 6.551581 5.075801 7.266293 2.819201 4.248578 2.432691 4.867992 3.748052 2.429189 1.372300 7.044434 1.426236 0.000000 4.384666 4.051769 2.753225 1.109007 2.155022 2.182664 4.541586 3.346703 4.813418 2.684481 4.024200 5.802204 6.220221 3.461623 6.959077 7.140200 0.000000 3.915079 2.786916 2.851982 1.112306 2.159670 2.190659 4.065084 2.657643 4.841615 3.410516 4.553776 5.028484 6.244399 2.701246 6.338804 6.865146 1.763528 0.000000 2.363415 3.329158 2.126363 2.200955 2.712577 1.127357 4.723684 3.707647 4.915637 3.033777 4.166472 5.930553 6.231339 2.174219 7.007620 7.139228 2.606123 3.122697 0.000000 3.744746 2.894870 4.678665 2.730473 2.151423 3.484116 2.173612 1.090974 3.438408 3.430782 3.904863 2.712348 4.629849 3.058114 4.078225 4.875194 3.689904 2.467784 4.081578 0.000000 4.674659 5.334560 4.399314 2.713296 2.176750 3.338432 3.907825 3.406333 3.428159 1.088234 2.141715 5.339754 4.638626 4.426939 6.138333 5.843197 2.483693 3.720239 2.878612 4.317142 0.000000 5.842668 6.757299 6.625608 4.672681 3.426615 5.329635 3.436016 3.903533 2.174488 2.143795 1.089613 4.629791 2.717724 5.949669 4.877085 4.083528 4.738243 5.507859 4.802666 4.994401 2.483481 0.000000 5.333081 4.848074 7.061683 5.100805 4.084586 5.777631 2.175362 2.714134 3.437645 4.879241 4.628701 1.089215 3.905097 5.108887 2.146643 3.425374 5.987949 4.912784 6.155552 2.472384 5.947703 5.574054 0.000000 6.972869 7.800410 8.484316 6.361349 4.883105 7.052016 3.437881 4.630358 2.174785 4.084325 2.719052 3.904769 1.088884 7.226116 3.424149 2.145900 6.691246 6.960440 6.662115 5.575107 4.792848 2.481128 4.993921 0.000000 4.084386 4.016687 1.014915 2.849628 4.168905 2.075687 6.510336 5.235337 6.842990 4.674176 6.011806 7.688850 8.240667 3.308246 8.898973 9.146304 2.650353 3.293416 2.393387 5.329112 4.240582 6.623950 7.733744 8.683734 0.000000 3.816817 2.906278 1.017595 2.741503 4.165954 2.084520 6.274252 4.880248 6.935621 5.113867 6.408774 7.241461 8.351782 2.679427 8.552869 9.051572 2.964231 2.632702 2.993091 4.635744 5.006505 7.217707 7.060289 8.975473 1.646262 0.000000 7.160784 7.161463 9.218690 7.143350 5.848075 7.822444 3.429160 4.638564 3.906313 6.140440 5.337492 2.145322 3.400185 7.243184 1.089077 2.170351 7.916397 7.154354 7.950048 4.791058 7.213019 5.945246 2.491793 4.306534 9.811728 9.352265 0.000000 7.827490 8.352955 9.794645 7.627712 6.143913 8.323905 3.907612 5.337089 3.428564 5.846619 4.642054 3.400516 2.145750 8.086637 2.170348 1.088735 8.190627 7.951109 8.150003 5.942582 6.774492 4.797961 4.307379 2.491480 10.197761 10.132559 2.471329 0.000000 0.995321 2.379661 4.097005 4.274972 4.295809 3.273532 4.877618 4.172363 5.586863 5.088978 5.664159 5.381290 6.609394 1.983193 6.398972 6.957934 5.255277 4.556378 3.358121 3.994875 5.550456 6.482469 5.237888 7.318133 4.960459 4.489566 7.014878 7.882973 0.000000 1.1384620 0.2992080 0.2648627 -9.91237 -9.91214 -9.91184 -9.90609 -9.90450 -9.90387 -9.90307 -9.90288 -9.90245 -9.90166 -9.89929 -1.03529 -0.94793 -0.82796 -0.80224 -0.75947 -0.71372 -0.69851 -0.66748 -0.65431 -0.61676 -0.56507 -0.55251 -0.54330 -0.52767 -0.48515 -0.46544 -0.45577 -0.44195 -0.43564 -0.41426 -0.40694 -0.40085 -0.39369 -0.38498 -0.37281 -0.37234 -0.35814 -0.35131 -0.34762 -0.33713 -0.32457 -0.31337 -0.29684 -0.29110 -0.29016 -0.27677 -0.25702 -0.23807 -0.22307 -0.20091 -0.18954 -0.06611 -0.04265 -0.03767 -0.00935 0.04256 0.04987 0.06155 0.09060 0.10555 0.11006 0.11770 0.12134 0.13118 0.13645 0.13884 0.14346 0.14979 0.16021 0.16625 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0.80554 0.11991 0.17663 0.21107 1.17435 0.81396 0.75311 0.53796 0.92759 0.89857 0.80316 0.13241 0.14469 0.23286 1.17435 0.81399 0.75393 0.53139 0.92585 0.89888 0.80575 0.10983 0.17411 0.23618 1.17435 0.81399 0.75427 0.52598 0.90922 0.91545 0.80474 0.08822 0.18634 0.23494 1.17463 0.81384 0.81519 0.20480 0.71845 0.94006 0.79236 0.16203 0.11509 0.06732 1.17438 0.81411 0.75455 0.51976 0.92508 0.90194 0.79586 0.04284 0.13360 0.18380 1.17438 0.81412 0.75410 0.52178 0.93377 0.89250 0.79778 0.16057 0.00827 0.18869 0.51174 0.26997 0.50878 0.25537 0.50417 0.22527 0.51694 0.21838 0.52023 0.24316 0.51925 0.24300 0.51935 0.23552 0.51953 0.23971 0.50927 0.21936 0.50601 0.22195 0.51928 0.24934 0.51940 0.24944 0.47240 0.15387 -0.6768 1.6756 -0.0460 1.8077 -90.6460 -83.8515 -95.0179 9.8606 -6.3323 -0.9149 -0.8075 5.9870 -5.1794 9.8606 -6.3323 -0.9149 -69.8885 -1.9101 -7.8290 -1.7610 28.8841 -16.8093 3.0890 -10.2732 17.7978 -25.4309 -4074.2369 -894.5270 -400.4001 152.4569 -241.4883 0.4070 -35.5073 -40.4921 -38.8966 -771.6097 -781.4517 -191.8600 -21.0035 35.4961 -35.8898 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:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321633 0.000000 3.448647 2.920696 0.000000 3.445500 3.116403 2.560285 0.000000 3.488499 3.708239 3.907727 1.518579 0.000000 2.428921 2.466420 1.469121 1.578110 2.596949 0.000000 4.505062 4.844974 6.118234 3.871323 2.474267 4.745155 0.000000 3.744106 3.685427 4.797106 2.544688 1.400570 3.507847 1.433571 0.000000 4.975856 5.815188 6.637865 4.391285 2.873468 5.206004 1.449325 2.485169 0.000000 4.070615 4.897711 4.678823 2.560141 1.437637 3.361946 2.843389 2.442102 2.460219 0.000000 4.763995 5.808732 5.989632 3.847629 2.466777 4.603799 2.479171 2.832281 1.434384 1.394380 0.000000 5.335659 5.442697 7.189397 5.053875 3.792739 5.874357 1.434884 2.509745 2.482969 4.278039 3.785124 0.000000 6.098787 7.061492 8.039178 5.824999 4.307116 6.592354 2.486191 3.790510 1.433942 3.782025 2.512139 2.839669 0.000000 1.391485 1.252481 2.408226 2.526025 3.052738 1.527833 4.509151 3.387027 5.209904 4.007540 4.972454 5.370160 6.492893 0.000000 6.368842 6.733056 8.465252 6.306015 4.936502 7.097951 2.462237 3.782448 2.849718 5.120585 4.283698 1.396999 2.452342 6.593238 0.000000 6.706328 7.453539 8.843321 6.634041 5.146035 7.410136 2.854543 4.287844 2.460769 4.920917 3.783680 2.454167 1.397002 7.085273 1.432155 0.000000 4.328507 4.097189 2.755672 1.107419 2.171123 2.167148 4.596490 3.379943 4.894578 2.743345 4.107751 5.855129 6.307925 3.458628 7.043747 7.239281 0.000000 3.907916 2.858897 2.773916 1.106272 2.173716 2.178480 4.105606 2.682161 4.913971 3.455312 4.623420 5.068256 6.320208 2.740033 6.410207 6.949470 1.787497 0.000000 2.422548 3.314826 2.107269 2.202478 2.821527 1.102805 4.931908 3.900957 5.095758 3.099273 4.284351 6.167185 6.420129 2.145933 7.264465 7.375177 2.522154 3.089451 0.000000 3.871439 3.178486 4.730937 2.753935 2.165376 3.633655 2.184772 1.097909 3.475134 3.442018 3.930183 2.734909 4.667355 3.266756 4.125782 4.923969 3.695220 2.456078 4.283353 0.000000 4.411401 5.334655 4.489161 2.751656 2.190901 3.355497 3.940715 3.430873 3.453748 1.097380 2.161566 5.375393 4.670603 4.324961 6.192727 5.898481 2.557448 3.780266 2.869285 4.342392 0.000000 5.513034 6.772797 6.719773 4.724714 3.461664 5.379928 3.471003 3.929043 2.186312 2.165476 1.096777 4.664912 2.741580 5.846385 4.924314 4.132022 4.823403 5.581900 4.886822 5.026946 2.493763 0.000000 5.423432 5.110618 7.141367 5.158758 4.133822 5.946622 2.186912 2.737984 3.473899 4.915136 4.662362 1.096771 3.936440 5.292221 2.168280 3.451703 6.038649 4.948889 6.412177 2.503835 5.995094 5.619397 0.000000 6.698257 7.872768 8.597057 6.439036 4.945496 7.155833 3.476230 4.667836 2.186309 4.130018 2.742001 3.936487 1.096820 7.183200 3.450681 2.168690 6.797228 7.052829 6.836471 5.622574 4.834472 2.513580 5.033257 0.000000 4.274909 3.924562 1.022175 2.905157 4.294883 2.116101 6.667029 5.362002 7.048164 4.868025 6.234127 7.831224 8.456740 3.343819 9.082597 9.362193 2.690704 3.227484 2.441070 5.403048 4.465666 6.860670 7.855038 8.929126 0.000000 3.862274 2.656211 1.024306 2.881328 4.280614 2.105854 6.341496 4.955071 7.052210 5.273459 6.562416 7.275870 8.458330 2.614954 8.612564 9.142026 3.186718 2.682550 2.990512 4.661724 5.221128 7.384460 7.075466 9.111094 1.716400 0.000000 7.145641 7.364809 9.314178 7.216264 5.912631 7.986012 3.456145 4.672046 3.945296 6.191368 5.379340 2.165611 3.438287 7.362026 1.095648 2.190403 7.994421 7.215491 8.215847 4.831801 7.270978 6.002459 2.501060 4.348082 9.979584 9.385120 0.000000 7.667937 8.495238 9.910944 7.714640 6.217807 8.468530 3.950066 5.383428 3.455330 5.900001 4.675027 3.439984 2.166470 8.124187 2.191066 1.095601 8.294788 8.043504 8.386673 6.001456 6.827750 4.841070 4.348697 2.503022 10.422606 10.225738 2.512942 0.000000 0.996907 2.405736 4.207620 4.207074 4.140948 3.296006 4.700684 4.085209 5.302090 4.803233 5.330097 5.283073 6.299528 1.964631 6.261616 6.719831 5.173252 4.500208 3.410988 4.058797 5.270713 6.107114 5.261123 6.966844 5.108442 4.452808 6.921004 7.637583 0.000000 1.1393526 0.2904941 0.2624793 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6846 LenP2D= 23018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.173534274365 -707.213363037984 -0.039828763620 -707.391227807965 -0.177864769980 -706.692470218282 0.698757589683 -707.396771564139 -0.704301345857 -707.472015351341 -0.075243787202 -707.472658576306 -0.000643224965 -707.472746344786 -0.000087768479 -707.472755049606 -0.000008704820 -707.472687233759 0.000067815848 -707.472686802362 0.000000431396 -707.472687521878 -0.000000719515 -707.472687554894 -0.000000033016 -707.472687576625 -0.000000021731 -707.472687578245 -0.000000001620 -707.472687578311 -0.000000000065 -707.472687578317 -0.000000000006 -707.472687578320 -0.000000000003 -707.472687578 18 7.046965318197e+02 -3.706742648943e+03 1.266034595201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66275074e-01 6.59245839e-01 -1.80902230e-02 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 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 -0.006447230 0.001640014 0.029030484 0.011278779 -0.041456498 -0.055338116 -0.003504675 0.000841143 0.001775454 0.000957080 0.004522041 -0.011901535 0.009237349 0.011501601 -0.003835246 0.006982186 0.003120176 0.005777180 0.006686518 -0.013951076 -0.007446480 -0.012226129 -0.009809768 -0.000958511 -0.007303961 0.012480830 0.008182838 0.010853731 -0.001320508 -0.002617238 -0.015353401 -0.000236067 0.005089261 0.015581333 0.001608013 -0.003860029 0.009209646 0.012843789 0.003272696 -0.009757904 0.038942402 0.041984959 -0.016323402 -0.003923004 0.002868966 -0.011665116 -0.012001706 -0.002321953 0.001394860 0.000173578 0.004162359 0.001508748 -0.001493164 0.004673976 0.003971015 -0.008979435 -0.012467682 0.002473227 -0.002139217 -0.002794731 0.003091781 0.004981723 0.000758269 -0.002161521 0.003777866 0.002211679 0.001902902 -0.003894861 -0.002440290 -0.002407297 0.003911655 0.002582298 0.004195660 0.011665602 0.004838693 0.003133290 -0.009191617 -0.007438130 -0.001824178 -0.004028150 -0.001395478 -0.004542375 0.000546263 0.001621279 0.001059082 -0.000131623 -0.004014973 0.055338116 0.012125424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.483504240015 -707.483531989350 -0.000027749335 -707.483531950262 0.000000039088 -707.483532134592 -0.000000184330 -707.483532175524 -0.000000040932 -707.483532189075 -0.000000013551 -707.483532189487 -0.000000000412 -707.483532189545 -0.000000000058 -707.483532189555 -0.000000000009 -707.483532190 9 7.039843213232e+02 -3.687398208118e+03 1.256822335209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 V V V V V V V V V 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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 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 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 1.13239 0.85933 0.95780 0.88622 1.22001 1.11282 1.10824 0.46415 0.32578 0.33318 1.13254 0.85915 0.97634 0.85234 1.05572 1.15565 1.16419 0.38645 0.29264 0.37263 1.15924 0.83125 0.82691 0.76331 0.96175 0.98687 1.14514 0.25628 0.19782 0.44397 1.17429 0.81409 0.72283 0.70116 0.86240 0.92614 0.88023 0.10755 0.25285 0.16255 1.17439 0.81398 0.75418 0.40082 0.89133 0.88501 0.80692 -0.12755 -0.18129 0.05527 1.17438 0.81412 0.73677 0.57475 0.80065 0.86984 0.91920 0.01892 0.14001 0.14041 1.17436 0.81381 0.75538 0.44239 0.91217 0.88301 0.80997 -0.08871 -0.12391 0.05378 1.17436 0.81389 0.74762 0.59997 0.90539 0.89671 0.81846 0.15549 0.23986 0.25825 1.17436 0.81385 0.75564 0.45109 0.91071 0.88307 0.81255 -0.09634 -0.13513 0.05087 1.17438 0.81402 0.74956 0.56654 0.91659 0.89006 0.80668 0.11711 0.17924 0.19848 1.17438 0.81399 0.75202 0.55467 0.91585 0.88757 0.80971 0.13643 0.14451 0.23166 1.17438 0.81401 0.75286 0.55050 0.91390 0.88680 0.81170 0.11285 0.17097 0.23575 1.17438 0.81402 0.75322 0.54531 0.90197 0.89872 0.81085 0.08560 0.18948 0.23386 1.17471 0.81385 0.81599 0.23209 0.71341 0.92645 0.77092 0.16075 0.11319 0.07527 1.17441 0.81414 0.75441 0.53028 0.91281 0.89029 0.80080 0.05125 0.14054 0.17458 1.17441 0.81415 0.75408 0.53237 0.92547 0.87722 0.80205 0.15799 0.02820 0.17787 0.51200 0.27455 0.51104 0.26049 0.51467 0.22294 0.51447 0.23160 0.51637 0.25493 0.51580 0.25031 0.51592 0.24349 0.51589 0.24732 0.50114 0.22136 0.49576 0.21467 0.51610 0.25632 0.51609 0.25656 0.47239 0.15008 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 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 -0.399910 -0.247658 -0.572545 -0.604081 0.526942 -0.189038 0.367730 -0.609992 0.379336 -0.412668 -0.420790 -0.423720 -0.407408 0.203366 -0.243510 -0.243808 0.213457 0.228470 0.262381 0.253932 0.228699 0.233893 0.240588 0.236794 0.277501 0.289567 0.227580 0.227356 0.377536 0.00000 -2.20307314e-01 5.92643716e-01 -1.06582174e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5600 1.5063 -0.0271 1.6073 -89.5315 -85.5883 -94.1880 10.2886 -6.7238 0.0690 0.2377 4.1810 -4.4187 10.2886 -6.7238 0.0690 -57.3382 -0.1270 -9.8852 -5.3129 27.8990 -17.4357 3.5739 -13.6938 13.5831 -24.2874 -4083.2840 -876.8643 -445.9952 134.4884 -253.4552 -9.9820 -28.5496 -40.9470 -42.7153 -800.4273 -796.6466 -188.9999 -10.1862 24.4527 -50.5193 0 -707.4835322 7.064E-9 7.401E-6 0.1767545,3.1084441,-3.2851987,7.6493399,-4.9990013,0.0513264 C01 [X(C13H13N1O2)] -0.2203073 0.5926437 -0.0106582 @ 0.000004691 0.000000033 -0.000018955 0.000005095 -0.000001764 -0.000016298 -0.000005922 0.000000832 -0.000001103 0.000010235 -0.000001575 0.000006400 -0.000001525 0.000003936 -0.000006424 0.000011301 0.000028399 -0.000015027 -0.000002573 0.000004931 0.000005417 0.000002887 -0.000006490 0.000003792 0.000006754 -0.000007903 -0.000005755 -0.000003843 0.000002371 0.000000678 -0.000005610 0.000002168 0.000005420 -0.000001897 -0.000007344 -0.000002379 -0.000008012 -0.000003836 0.000003140 -0.000006596 -0.000003730 0.000038031 0.000008152 -0.000009147 -0.000006220 -0.000000882 0.000005142 0.000005953 -0.000003523 0.000005252 0.000002694 -0.000000544 0.000003361 -0.000000877 -0.000001430 -0.000008702 -0.000004939 0.000000960 -0.000001499 -0.000003268 0.000001579 0.000001511 0.000000865 -0.000004508 -0.000001506 0.000002191 0.000004963 -0.000001424 -0.000002126 0.000000279 -0.000001382 0.000002445 -0.000003921 0.000006294 0.000001104 -0.000001920 0.000003175 0.000002062 -0.000001489 -0.000003993 0.000000461 -0.000001557 -0.000008368 -0.000000443 -0.000001141 0.000001258 0.000003161 202.1445999999999 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000250399 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14197.inp" -scrdir="/scratch/" chk=000250399-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 000250399 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 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 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 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 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| 0.000077 0.000027 0.067785 0.014867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.838381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.1080593352 186 436 186 57 57 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 29 29 29 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321633 0.000000 3.448647 2.920695 0.000000 3.445500 3.116403 2.560285 0.000000 3.488499 3.708240 3.907726 1.518579 0.000000 2.428921 2.466420 1.469121 1.578110 2.596949 0.000000 4.505062 4.844974 6.118233 3.871323 2.474267 4.745155 0.000000 3.744106 3.685428 4.797106 2.544689 1.400570 3.507847 1.433571 0.000000 4.975856 5.815188 6.637864 4.391285 2.873468 5.206003 1.449325 2.485168 0.000000 4.070615 4.897712 4.678823 2.560141 1.437636 3.361946 2.843388 2.442102 2.460219 0.000000 4.763995 5.808733 5.989632 3.847629 2.466777 4.603799 2.479171 2.832280 1.434385 1.394379 0.000000 5.335660 5.442697 7.189397 5.053874 3.792739 5.874356 1.434884 2.509744 2.482968 4.278038 3.785124 0.000000 6.098787 7.061492 8.039177 5.824998 4.307116 6.592354 2.486190 3.790509 1.433942 3.782025 2.512139 2.839668 0.000000 1.391485 1.252481 2.408226 2.526025 3.052738 1.527833 4.509151 3.387027 5.209904 4.007540 4.972454 5.370160 6.492893 0.000000 6.368843 6.733057 8.465252 6.306016 4.936502 7.097952 2.462237 3.782448 2.849718 5.120585 4.283698 1.396999 2.452342 6.593239 0.000000 6.706328 7.453540 8.843320 6.634041 5.146035 7.410136 2.854543 4.287843 2.460769 4.920916 3.783680 2.454166 1.397002 7.085273 1.432156 0.000000 4.328507 4.097190 2.755672 1.107419 2.171124 2.167148 4.596490 3.379944 4.894578 2.743345 4.107751 5.855129 6.307925 3.458628 7.043748 7.239282 0.000000 3.907915 2.858897 2.773915 1.106271 2.173716 2.178480 4.105606 2.682162 4.913970 3.455312 4.623419 5.068256 6.320207 2.740032 6.410207 6.949469 1.787497 0.000000 2.422547 3.314825 2.107268 2.202478 2.821526 1.102804 4.931908 3.900956 5.095758 3.099273 4.284351 6.167185 6.420128 2.145932 7.264465 7.375176 2.522153 3.089450 0.000000 3.871439 3.178487 4.730937 2.753935 2.165376 3.633655 2.184772 1.097909 3.475133 3.442018 3.930183 2.734909 4.667354 3.266756 4.125782 4.923969 3.695221 2.456078 4.283352 0.000000 4.411400 5.334655 4.489161 2.751656 2.190900 3.355497 3.940715 3.430873 3.453748 1.097380 2.161566 5.375393 4.670603 4.324961 6.192728 5.898481 2.557449 3.780266 2.869285 4.342392 0.000000 5.513035 6.772798 6.719773 4.724715 3.461664 5.379928 3.471003 3.929043 2.186312 2.165476 1.096777 4.664912 2.741580 5.846386 4.924314 4.132022 4.823404 5.581900 4.886822 5.026946 2.493763 0.000000 5.423433 5.110619 7.141367 5.158758 4.133823 5.946622 2.186911 2.737983 3.473899 4.915135 4.662362 1.096771 3.936439 5.292221 2.168280 3.451703 6.038650 4.948889 6.412177 2.503835 5.995094 5.619397 0.000000 6.698258 7.872768 8.597057 6.439036 4.945496 7.155833 3.476230 4.667835 2.186310 4.130018 2.742001 3.936486 1.096820 7.183200 3.450681 2.168690 6.797228 7.052829 6.836471 5.622573 4.834472 2.513581 5.033256 0.000000 4.274908 3.924562 1.022175 2.905156 4.294883 2.116101 6.667029 5.362003 7.048164 4.868025 6.234126 7.831224 8.456739 3.343819 9.082598 9.362192 2.690704 3.227484 2.441070 5.403048 4.465665 6.860669 7.855038 8.929126 0.000000 3.862273 2.656211 1.024306 2.881328 4.280614 2.105853 6.341496 4.955072 7.052209 5.273459 6.562416 7.275870 8.458330 2.614953 8.612565 9.142026 3.186718 2.682550 2.990511 4.661724 5.221128 7.384460 7.075466 9.111094 1.716401 0.000000 7.145642 7.364810 9.314178 7.216264 5.912632 7.986013 3.456145 4.672046 3.945296 6.191368 5.379340 2.165611 3.438287 7.362027 1.095648 2.190403 7.994422 7.215491 8.215847 4.831801 7.270978 6.002460 2.501060 4.348081 9.979584 9.385120 0.000000 7.667937 8.495238 9.910943 7.714640 6.217807 8.468529 3.950065 5.383427 3.455329 5.900000 4.675026 3.439984 2.166470 8.124187 2.191066 1.095601 8.294788 8.043503 8.386672 6.001455 6.827750 4.841070 4.348696 2.503021 10.422605 10.225738 2.512943 0.000000 0.996907 2.405735 4.207620 4.207075 4.140948 3.296006 4.700683 4.085208 5.302090 4.803233 5.330097 5.283072 6.299527 1.964631 6.261615 6.719831 5.173253 4.500208 3.410988 4.058797 5.270712 6.107114 5.261123 6.966844 5.108443 4.452808 6.921004 7.637582 0.000000 C13H13NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,12,10,11,8,4,5,9,7,6,14,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:29OO1NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5s7;s7;s5;s9s10;s7;s9;s1s2s6;s12;s13s15;s4;s4;s6;s8;s10;s11;s12;s13;s3;s3;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1393527 0.2904941 0.2624793 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6846 LenP2D= 23018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.192568572522 -707.194467625754 -0.001899053231 -707.366840554518 -0.172372928764 -706.777693462962 0.589147091556 -707.430480731567 -0.652787268605 -707.481989484901 -0.051508753334 -707.483404323607 -0.001414838707 -707.483468729797 -0.000064406190 -707.483476755530 -0.000008025732 -707.483518978849 -0.000042223319 -707.483518282208 0.000000696641 -707.483519332294 -0.000001050086 -707.483519321784 0.000000010510 -707.483519363906 -0.000000042122 -707.483519366152 -0.000000002245 -707.483519366172 -0.000000000020 -707.483519366224 -0.000000000051 -707.483519366 17 7.039843656686e+02 -3.687398365115e+03 1.256822420745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 5.16D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.04D+02 2.06D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 5.35D-01 9.81D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 1.33D-04 9.75D-04. 62 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 3.39D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 2.29D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 1.23D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.704 26.271 148.644 -23.546 18.733 98.619 406.768 63.628 319.513 -63.436 71.973 185.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.900S 2018-02-10T14:31:17.000+01:00 -18.81475 -18.76929 -13.98490 -10.03870 -9.95430 -9.91707 -9.91654 -9.91617 -9.90825 -9.90777 -9.90751 -9.90726 -9.90721 -9.90668 -9.90595 -9.90367 -1.02055 -0.93975 -0.81995 -0.79482 -0.75206 -0.70806 -0.69471 -0.66378 -0.65038 -0.61377 -0.56338 -0.55112 -0.53855 -0.52730 -0.48621 -0.46139 -0.45448 -0.43925 -0.43107 -0.41903 -0.40246 -0.39954 -0.38982 -0.38711 -0.37135 -0.36799 -0.35442 -0.35076 -0.34634 -0.33804 -0.32781 -0.31514 -0.29854 -0.28958 -0.28680 -0.27684 -0.25573 -0.23758 -0.22136 -0.19760 -0.18452 -0.07058 -0.05389 -0.04267 -0.01046 0.03742 0.04414 0.06138 0.09191 0.10462 0.11210 0.11564 0.12068 0.12629 0.13162 0.13345 0.13765 0.15010 0.15703 0.16684 0.16862 0.18250 0.18714 0.19448 0.20502 0.21005 0.22010 0.23196 0.23520 0.25132 0.25611 0.26425 0.27862 0.29056 0.29929 0.30380 0.31405 0.32454 0.33753 0.34740 0.35452 0.35604 0.35837 0.36045 0.36405 0.37228 0.37823 0.38353 0.39062 0.39771 0.40092 0.40466 0.41480 0.42906 0.43334 0.44092 0.46496 0.47015 0.47657 0.48277 0.48955 0.49641 0.51295 0.52503 0.53065 0.54752 0.55781 0.57462 0.59490 0.59937 0.62894 0.63443 0.64509 0.64805 0.68137 0.68752 0.70103 0.73888 0.75515 0.76693 0.77943 0.79326 0.80667 0.81741 0.83603 0.85740 0.89894 0.91781 0.92243 0.93081 0.96244 0.97063 0.97802 0.99107 0.99786 1.00490 1.03744 1.05456 1.07400 1.10866 1.12596 1.16241 1.17354 1.19623 1.22883 1.23480 1.28657 1.30707 1.38153 1.43348 1.45479 1.48252 1.64524 1.72133 22.27682 22.40190 22.47450 22.55410 22.56956 22.58356 22.61181 22.65977 22.68373 22.69644 22.74958 22.76675 22.79560 31.47011 41.46245 41.53905 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 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 -0.399918 -0.247688 -0.572549 -0.603976 0.526801 -0.189117 0.367727 -0.609979 0.379298 -0.412628 -0.420761 -0.423669 -0.407412 0.203455 -0.243525 -0.243796 0.213438 0.228445 0.262421 0.253937 0.228709 0.233888 0.240574 0.236784 0.277497 0.289571 0.227594 0.227355 0.377522 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 -0.022396 -0.247688 -0.005481 -0.162092 0.526801 0.073304 0.367727 -0.356043 0.379298 -0.183918 -0.186873 -0.183095 -0.170628 0.203455 -0.015931 -0.016441 0.00000 -2.02438686e-01 5.96127577e-01 -5.93820820e-02 2.22704111e+02 2.62712619e+01 1.48643566e+02 -2.35461056e+01 1.87331462e+01 9.86186472e+01 -9.0485 -8.1975 -0.0005 -0.0003 0.0002 5.2370 19.2221 32.2162 37.1785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3878 32.1881 37.1636 62.5786 121.5046 182.0973 198.9541 217.2271 256.9556 277.7887 294.8728 322.4959 395.3882 409.2918 440.2652 479.9733 495.8991 513.7236 537.1933 552.2525 594.9288 623.1605 626.0080 657.0649 719.1366 738.0169 756.0107 759.3523 770.7172 788.4230 832.2311 870.0975 881.2703 915.8094 943.4130 956.3391 965.2755 976.1766 986.9991 991.7676 1022.7661 1062.9483 1095.5116 1125.0351 1127.7676 1158.3389 1171.3767 1182.3531 1186.5226 1235.5780 1257.4573 1268.6391 1275.2693 1289.1041 1322.2047 1360.2451 1403.5190 1410.3445 1424.9171 1434.4838 1462.2981 1466.6757 1515.1381 1581.3695 1605.8324 1614.5022 1641.5565 1667.3381 2987.4466 3046.9531 3065.8503 3111.5029 3114.8925 3118.5742 3123.7731 3137.6086 3141.4995 3161.1021 3473.9019 3497.1056 3611.3602 5.0975 5.9253 7.5871 4.1944 5.2448 3.7213 4.7740 1.5847 2.8545 2.8506 2.3880 4.1576 3.2014 2.9134 4.4621 2.4861 2.7124 6.2267 2.9501 2.0654 3.0525 5.4511 1.4921 2.6464 4.1967 2.8599 1.7643 4.6927 2.3835 2.7496 1.3947 1.5346 3.5695 1.6992 2.7663 1.5053 2.0447 1.4080 3.9834 1.3993 2.2527 2.7153 1.6429 1.7211 1.5577 1.2846 1.0995 1.3808 1.4812 2.1818 1.5893 1.7905 1.7407 1.4459 1.2263 1.6326 2.0657 4.1187 3.9913 2.9241 1.1728 2.3237 3.6298 7.2279 5.4529 1.3220 6.7737 3.6716 1.0599 1.0962 1.0935 1.0866 1.0913 1.0858 1.0889 1.0973 1.0948 1.1004 1.0444 1.0637 1.0992 0.0010 0.0036 0.0062 0.0097 0.0456 0.0727 0.1113 0.0441 0.1110 0.1296 0.1223 0.2548 0.2949 0.2876 0.5096 0.3374 0.3930 0.9682 0.5016 0.3711 0.6366 1.2472 0.3445 0.6732 1.2787 0.9178 0.5941 1.5943 0.8342 1.0070 0.5691 0.6845 1.6333 0.8397 1.4506 0.8111 1.1225 0.7905 2.2863 0.8109 1.3884 1.8076 1.1617 1.2835 1.1673 1.0155 0.8888 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