Gaussian 09 GINC-KIMIK2024 CBGUSER 000137731 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16551.inp" -scrdir="/scratch/" chk=000137731.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137731 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 14 11 12 4 5 11 15 6 12 16 7 9 17 8 10 18 8 19 20 21 22 10 23 24 13 14 14 25 26 1.2322 1.2321 1.5536 1.5589 1.5188 1.1002 1.5589 1.5189 1.1002 1.5463 1.5155 1.0947 1.5463 1.5155 1.0947 1.5454 1.0973 1.0965 1.0965 1.0973 1.3418 1.0816 1.0816 1.4724 1.4724 1.3301 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 11 3 3 3 6 6 12 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 8 8 19 6 6 6 7 7 21 5 5 10 6 6 9 1 1 3 2 2 4 11 11 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 11 15 11 15 15 6 12 16 12 16 16 7 9 17 9 17 17 8 10 18 10 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 23 9 24 24 3 13 13 4 14 14 14 25 25 13 26 26 109.4789 116.8942 107.188 110.1104 108.2176 104.505 109.4888 116.8724 107.1966 110.1016 108.2256 104.5116 107.8142 108.0105 112.2921 107.1118 110.6422 110.7692 107.8384 108.0001 112.2981 107.0941 110.642 110.7665 109.8098 110.3651 110.4539 109.5536 109.9112 106.6979 109.8113 110.4487 110.3628 109.908 109.563 106.6979 114.3915 122.3002 123.3081 114.3903 122.3103 123.2992 121.3433 118.5506 120.0914 121.3459 118.5396 120.1003 122.8452 117.0528 120.0975 122.8399 117.0525 120.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 11 11 11 15 15 15 4 4 4 11 11 11 15 15 15 4 4 5 5 15 15 3 3 3 12 12 12 16 16 16 3 3 6 6 16 16 3 3 3 9 9 9 17 17 17 3 3 7 7 17 17 4 4 4 10 10 10 18 18 18 4 4 8 8 18 18 5 5 5 19 19 19 20 20 20 5 5 23 23 1 1 3 3 2 2 4 4 11 11 25 25 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 6 12 16 6 12 16 6 12 16 7 9 17 7 9 17 7 9 17 1 13 1 13 1 13 8 10 18 8 10 18 8 10 18 2 14 2 14 2 14 8 19 20 8 19 20 8 19 20 10 23 10 23 10 23 7 21 22 7 21 22 7 21 22 9 24 9 24 9 24 6 21 22 6 21 22 6 21 22 6 24 6 24 14 25 14 25 13 26 13 26 12 26 12 26 -0.0235 125.9943 -117.2055 -126.0623 -0.0445 116.7556 117.139 -116.8431 -0.043 60.5914 -54.8414 -177.2724 -169.5817 74.9854 -47.4456 -55.9216 -171.3545 66.2145 176.7324 -4.6794 51.0078 -130.404 -65.0076 113.5806 -60.5433 54.8761 177.3005 169.6576 -74.923 47.5013 55.9899 171.4092 -66.1664 -176.6433 4.7503 -50.9306 130.463 65.0935 -113.5128 -60.8061 178.3185 60.5725 55.217 -65.6584 176.5956 176.0448 55.1694 -62.5766 57.8307 -122.0295 -58.0621 122.0778 -178.8093 1.3305 60.7438 -60.6285 -178.3698 -55.2704 -176.6426 65.6161 -176.0839 62.5439 -55.1974 -57.8257 122.0217 58.0811 -122.0716 178.8155 -1.3371 0.0335 121.7296 -121.334 121.3971 -116.9068 0.0296 -121.6701 0.026 116.9624 -0.0061 -179.8517 179.8525 0.0069 -176.3813 2.8421 4.9914 -175.7852 176.3341 -2.8697 -5.0208 175.7754 0.0029 179.1832 -179.1977 -0.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5655 LenP2D= 20216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00331 0.00542 0.01135 0.01373 0.01617 0.01820 0.01835 0.01961 0.02252 0.02646 0.02839 0.03204 0.03221 0.03632 0.04067 0.04226 0.04404 0.04460 0.04886 0.05004 0.05039 0.05095 0.05707 0.06177 0.07639 0.07737 0.07812 0.08113 0.08715 0.09050 0.09411 0.10830 0.12000 0.15620 0.15999 0.16000 0.16010 0.16228 0.18873 0.20154 0.21659 0.22489 0.23657 0.24368 0.25017 0.25310 0.26054 0.26575 0.28045 0.28576 0.29828 0.30355 0.30396 0.33628 0.33678 0.33979 0.33997 0.34072 0.34180 0.34273 0.34285 0.34629 0.35186 0.35383 0.35566 0.35798 0.36533 0.51642 0.59109 0.79192 0.90196 RFO step: Lambda=-2.27246100D-07. 1 2 3 0.00151589 0.00000220 0.00000000 0.00000909 0.00000897 0.00000897 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39873 2.39873 2.95587 2.99373 2.89440 2.09528 2.99371 2.89444 2.09530 2.95355 2.87103 2.08323 2.95358 2.87100 2.08322 2.95508 2.08641 2.09176 2.09176 2.08641 2.57535 2.06930 2.06930 2.80283 2.80283 2.58462 2.07373 2.07373 1.90464 2.04811 1.90681 1.90704 1.85219 1.83463 1.90460 2.04810 1.90678 1.90690 1.85226 1.83479 1.86860 1.89186 1.89335 1.89440 1.94260 1.96973 1.86866 1.89178 1.89334 1.89443 1.94261 1.96972 1.90946 1.90139 1.90804 1.93430 1.93841 1.87151 1.90950 1.90806 1.90136 1.93841 1.93426 1.87152 1.99099 2.12351 2.16868 1.99098 2.12352 2.16868 2.10088 2.08961 2.09270 2.10088 2.08959 2.09270 2.14198 2.01551 2.12565 2.14198 2.01551 2.12565 -0.00039 2.17979 -2.01846 -2.18080 -0.00062 2.08432 2.01763 -2.08538 -0.00044 1.07689 -0.96360 -3.10813 -2.94581 1.29689 -0.84764 -0.97590 -3.01638 1.12228 -3.11064 0.03005 0.99334 -2.14915 -0.98802 2.15267 -1.07635 0.96417 3.10862 2.94648 -1.29619 0.84826 0.97642 3.01694 -1.12180 3.10820 -0.02881 -0.99595 2.15022 0.98550 -2.15151 -1.07963 3.08658 1.04657 0.95919 -1.15779 3.08538 3.13713 1.02016 -1.01986 1.01606 -2.12694 -1.00776 2.13242 3.11360 -0.02941 1.07993 -1.04631 -3.08632 -0.95884 -3.08508 1.15809 -3.13680 1.02015 -1.01987 -1.01594 2.12682 1.00793 -2.13249 -3.11340 0.02936 -0.00027 2.10761 -2.09717 2.09668 -2.07863 -0.00023 -2.10809 -0.00021 2.07819 -0.00019 3.14019 -3.14033 0.00005 3.10898 -0.02199 -0.03171 3.12050 -3.10661 0.02485 0.03044 -3.12129 0.00064 -3.13019 3.13096 0.00013 0.00005 0.00005 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00007 -0.00008 -0.00004 -0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00012 0.00012 -0.00006 0.00002 -0.00005 0.00006 0.00003 -0.00008 0.00004 -0.00006 -0.00007 -0.00003 -0.00008 -0.00006 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00008 -0.00009 0.00002 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00013 -0.00010 -0.00003 0.00005 -0.00002 0.00002 0.00026 -0.00014 -0.00019 -0.00001 -0.00017 -0.00012 0.00005 0.00018 0.00007 -0.00009 -0.00010 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0.00059 0.00398 0.00290 -0.00397 -0.00339 -0.00275 -0.00217 -0.00066 -0.00128 0.00049 -0.00013 -0.00004 -0.00004 0.00002 -0.00031 0.00002 -0.00005 -0.00031 0.00002 -0.00005 0.00005 0.00002 -0.00003 0.00006 0.00002 -0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00010 -0.00005 -0.00005 -0.00011 -0.00011 -0.00008 -0.00005 -0.00005 0.00004 -0.00006 -0.00014 0.00011 0.00008 -0.00002 0.00004 -0.00007 -0.00014 0.00012 0.00008 -0.00003 -0.00008 0.00011 0.00018 -0.00011 -0.00005 -0.00005 -0.00007 0.00010 0.00018 -0.00011 -0.00004 -0.00006 0.00000 -0.00008 -0.00005 0.00008 0.00002 0.00003 0.00000 -0.00005 -0.00007 0.00002 0.00008 0.00002 0.00003 -0.00014 0.00011 0.00003 -0.00014 0.00012 -0.00008 -0.00001 0.00008 -0.00008 -0.00001 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00014 -0.00005 -0.00014 0.00000 -0.00019 0.00004 0.00018 -0.00001 0.00003 0.00014 0.00002 0.00005 0.00017 0.00005 0.00012 0.00024 0.00012 0.00023 0.00012 0.00013 0.00001 0.00000 -0.00012 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0.00003 -0.00015 0.00000 0.00006 -0.00006 0.00011 0.00003 0.00005 -0.00016 -0.00009 0.00010 0.00010 -0.00001 0.00003 -0.00012 -0.00012 0.00008 0.00013 -0.00001 0.00007 -0.00017 0.00010 0.00008 -0.00017 0.00009 -0.00002 -0.00015 0.00017 -0.00003 -0.00014 0.00017 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00028 0.00080 0.00036 -0.00003 0.00048 0.00005 0.00022 0.00074 0.00030 -0.00022 -0.00007 -0.00009 -0.00010 0.00006 0.00003 -0.00007 0.00009 0.00006 -0.00115 -0.00359 -0.00139 -0.00383 -0.00145 -0.00389 -0.00017 -0.00032 -0.00025 -0.00042 -0.00058 -0.00050 -0.00030 -0.00046 -0.00038 0.00377 0.00254 0.00416 0.00293 0.00414 0.00292 -0.00001 -0.00006 0.00010 -0.00016 -0.00022 -0.00006 -0.00009 -0.00014 0.00001 -0.00019 -0.00020 -0.00002 -0.00003 -0.00015 -0.00016 -0.00012 -0.00016 -0.00001 -0.00001 -0.00005 0.00010 -0.00008 -0.00012 0.00003 0.00009 0.00028 -0.00013 0.00007 -0.00001 0.00018 0.00014 0.00006 0.00018 0.00003 -0.00004 0.00008 0.00015 0.00007 0.00019 0.00014 -0.00006 0.00015 -0.00005 0.00144 0.00042 0.00386 0.00284 -0.00383 -0.00331 -0.00261 -0.00209 -0.00067 -0.00122 0.00042 -0.00014 2.39881 2.39881 2.95584 2.99345 2.89437 2.09529 2.99342 2.89438 2.09529 2.95354 2.87098 2.08317 2.95356 2.87096 2.08317 2.95514 2.08637 2.09170 2.09170 2.08637 2.57527 2.06924 2.06924 2.80263 2.80263 2.58456 2.07366 2.07367 1.90472 2.04803 1.90665 1.90726 1.85218 1.83458 1.90470 2.04805 1.90666 1.90726 1.85220 1.83457 1.86851 1.89180 1.89340 1.89433 1.94272 1.96976 1.86851 1.89178 1.89340 1.89437 1.94272 1.96975 1.90952 1.90123 1.90795 1.93440 1.93851 1.87150 1.90953 1.90795 1.90124 1.93849 1.93439 1.87150 1.99106 2.12335 2.16878 1.99106 2.12335 2.16878 2.10085 2.08945 2.09288 2.10085 2.08946 2.09287 2.14196 2.01551 2.12568 2.14195 2.01551 2.12568 -0.00012 2.18058 -2.01810 -2.18083 -0.00013 2.08437 2.01785 -2.08464 -0.00013 1.07666 -0.96367 -3.10822 -2.94591 1.29695 -0.84760 -0.97596 -3.01630 1.12234 -3.11179 0.02646 0.99195 -2.15298 -0.98947 2.14878 -1.07652 0.96385 3.10837 2.94605 -1.29677 0.84776 0.97612 3.01648 -1.12218 3.11197 -0.02627 -0.99179 2.15315 0.98965 -2.14859 -1.07964 3.08652 1.04666 0.95903 -1.15800 3.08532 3.13705 1.02002 -1.01984 1.01587 -2.12714 -1.00778 2.13239 3.11345 -0.02957 1.07981 -1.04647 -3.08634 -0.95884 -3.08513 1.15819 -3.13687 1.02003 -1.01984 -1.01586 2.12710 1.00780 -2.13242 -3.11342 0.02955 -0.00013 2.10767 -2.09699 2.09671 -2.07867 -0.00015 -2.10794 -0.00014 2.07839 -0.00005 3.14013 -3.14018 0.00000 3.11042 -0.02157 -0.02785 3.12334 -3.11044 0.02154 0.02782 -3.12338 -0.00003 -3.13141 3.13137 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000021 0.008290 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.358438e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 14 11 12 4 5 11 15 6 12 16 7 9 17 8 10 18 8 19 20 21 22 10 23 24 13 14 14 25 26 1.2694 1.2694 1.5642 1.5842 1.5317 1.1088 1.5842 1.5317 1.1088 1.563 1.5193 1.1024 1.563 1.5193 1.1024 1.5638 1.1041 1.1069 1.1069 1.1041 1.3628 1.095 1.095 1.4832 1.4832 1.3677 1.0974 1.0974 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 11 3 3 3 6 6 12 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 8 8 19 6 6 6 7 7 21 5 5 10 6 6 9 1 1 3 2 2 4 11 11 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 11 15 11 15 15 6 12 16 12 16 16 7 9 17 9 17 17 8 10 18 10 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 23 9 24 24 3 13 13 4 14 14 14 25 25 13 26 26 109.1277 117.3478 109.2524 109.2656 106.1227 105.1168 109.1258 117.3477 109.2506 109.2576 106.1264 105.1257 107.0628 108.3957 108.4808 108.5409 111.3027 112.8574 107.0664 108.3909 108.4805 108.5428 111.3032 112.8565 109.4041 108.9417 109.3228 110.827 111.0625 107.2297 109.4063 109.324 108.9397 111.0629 110.8248 107.23 114.0751 121.6684 124.2564 114.0748 121.6688 124.2564 120.3714 119.7256 119.903 120.3716 119.7248 119.9031 122.7263 115.4802 121.7906 122.7267 115.4801 121.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 11 11 11 15 15 15 4 4 4 11 11 11 15 15 15 4 4 5 5 15 15 3 3 3 12 12 12 16 16 16 3 3 6 6 16 16 3 3 3 9 9 9 17 17 17 3 3 7 7 17 17 4 4 4 10 10 10 18 18 18 4 4 8 8 18 18 5 5 5 19 19 19 20 20 20 5 5 23 23 1 1 3 3 2 2 4 4 11 11 25 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 6 12 16 6 12 16 6 12 16 7 9 17 7 9 17 7 9 17 1 13 1 13 1 13 8 10 18 8 10 18 8 10 18 2 14 2 14 2 14 8 19 20 8 19 20 8 19 20 10 23 10 23 10 23 7 21 22 7 21 22 7 21 22 9 24 9 24 9 24 6 21 22 6 21 22 6 21 22 6 24 6 24 14 25 14 25 13 26 13 26 12 26 12 -0.0226 124.8926 -115.6492 -124.9505 -0.0353 119.4229 115.6015 -119.4832 -0.025 61.701 -55.2103 -178.0826 -168.7824 74.3063 -48.5659 -55.9148 -172.8261 64.3017 -178.2266 1.7217 56.9143 -123.1374 -56.6096 123.3387 -61.6701 55.2429 178.111 168.8207 -74.2663 48.6018 55.9447 172.8577 -64.2742 178.0867 -1.6508 -57.0639 123.1986 56.4651 -123.2724 -61.8582 176.8482 59.9638 54.9573 -66.3363 176.7793 179.7445 58.4509 -58.4335 58.216 -121.8648 -57.7406 122.1786 178.3959 -1.6849 61.8755 -59.9491 -176.8334 -54.9373 -176.7619 66.3538 -179.7251 58.4502 -58.4341 -58.2093 121.858 57.75 -122.1827 -178.385 1.6824 -0.0153 120.7574 -120.1589 120.1307 -119.0966 -0.0129 -120.7848 -0.0121 119.0716 -0.011 179.9197 -179.9277 0.0029 178.1316 -1.2599 -1.817 178.7915 -177.9954 1.4239 1.7438 -178.8369 0.0368 -179.3464 179.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380901 0.000000 2.402540 3.759111 0.000000 3.759400 2.402554 1.553600 0.000000 2.928977 4.746242 1.558882 2.541454 0.000000 4.747403 2.928311 2.541605 1.558878 2.593501 0.000000 4.319210 5.193323 2.509163 2.949133 1.546262 2.529641 0.000000 5.193722 4.319548 2.949290 2.509568 2.529595 1.546290 1.545401 0.000000 3.611470 4.499305 2.487562 2.875958 1.515549 2.403462 2.463101 2.852908 0.000000 4.501677 3.609147 2.876285 2.487356 2.403521 1.515499 2.853142 2.462804 1.341801 0.000000 1.232217 4.155534 1.518828 2.618255 2.522917 3.736250 3.854206 4.402466 3.089871 3.671088 0.000000 4.155705 1.232086 2.618040 1.518933 3.735476 2.522864 4.402135 3.854634 3.669733 3.088865 2.927200 0.000000 2.328251 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13249 0.85916 0.97659 0.84966 1.31166 1.08589 0.98870 0.42204 0.19810 0.34440 1.13249 0.85916 0.97658 0.84959 1.31171 1.08593 0.98872 0.42210 0.19801 0.34437 1.17428 0.81395 0.72326 0.59838 0.87084 0.86510 0.91124 0.05855 0.02238 0.16883 1.17428 0.81395 0.72326 0.59846 0.87080 0.86506 0.91129 0.05858 0.02223 0.16932 1.17430 0.81408 0.72445 0.62008 0.83929 0.93614 0.85901 0.04587 0.21097 -0.00751 1.17430 0.81408 0.72445 0.62002 0.83927 0.93615 0.85903 0.04573 0.21091 -0.00739 1.17428 0.81417 0.72516 0.62040 0.89098 0.86500 0.91082 0.16659 0.11024 0.21664 1.17428 0.81417 0.72516 0.62044 0.89098 0.86493 0.91087 0.16663 0.11004 0.21675 1.17442 0.81407 0.75238 0.49799 0.76163 0.93427 0.90644 0.24673 0.04475 0.09647 1.17442 0.81407 0.75239 0.49794 0.76158 0.93436 0.90640 0.24669 0.04504 0.09622 1.17456 0.81373 0.79337 0.36006 0.91436 0.87366 0.70415 0.08873 0.06169 0.14464 1.17456 0.81373 0.79338 0.36007 0.91433 0.87368 0.70422 0.08826 0.06171 0.14449 1.17444 0.81387 0.76506 0.55129 0.91563 0.95846 0.73921 0.13537 0.01131 0.20817 1.17444 0.81387 0.76507 0.55130 0.91555 0.95851 0.73922 0.13528 0.01165 0.20815 0.51559 0.21792 0.51560 0.21786 0.51835 0.20596 0.51833 0.20602 0.51906 0.23738 0.52017 0.25927 0.52015 0.25935 0.51907 0.23734 0.51995 0.23569 0.51996 0.23566 0.51451 0.21881 0.51449 0.21884 1.0630 -0.0008 -0.5941 1.2178 -74.9473 -99.5065 -76.8992 0.0140 -1.4853 0.0014 8.8371 -15.7222 6.8851 0.0140 -1.4853 0.0014 -40.5057 -0.0040 2.0093 27.0239 -0.0519 5.1805 -3.3208 -0.0018 5.7530 -0.0023 -1395.6393 -1234.2262 -342.0885 0.0773 -14.0849 0.0696 0.0239 20.2981 0.0126 -445.8333 -318.0052 -220.0737 -0.0059 7.6555 -0.0113 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505606 0.000000 2.433766 3.812472 0.000000 3.812489 2.433784 1.564177 0.000000 2.986130 4.821745 1.584214 2.565216 0.000000 4.821393 2.987176 2.565176 1.584202 2.602335 0.000000 4.360252 5.256345 2.530929 2.975349 1.562952 2.551937 0.000000 5.255592 4.361161 2.975028 2.530988 2.551892 1.562967 1.563759 0.000000 3.699161 4.603600 2.517351 2.909975 1.519281 2.419641 2.502233 2.897017 0.000000 4.603087 3.700202 2.910163 2.517255 2.419657 1.519269 2.896899 2.502265 1.362817 0.000000 1.269355 4.239168 1.531653 2.644581 2.541044 3.767064 3.880011 4.438579 3.105021 3.700274 0.000000 4.239235 1.269355 2.644594 1.531670 3.766666 2.540923 4.438652 3.880064 3.699334 3.104334 2.971439 0.000000 2.382892 3.634310 2.609767 2.991706 3.714436 4.166396 5.021861 5.230535 3.807809 4.045459 1.483191 2.502796 0.000000 3.634339 2.382886 2.991703 2.609786 4.166103 3.714792 5.230577 5.022028 4.045078 3.808026 2.502789 1.483194 1.367724 0.000000 2.668190 4.444484 1.108776 2.195393 2.171333 3.269063 2.666289 3.270572 3.447376 3.874565 2.112135 3.359058 3.296423 3.742450 0.000000 4.444716 2.667434 2.195378 1.108787 3.269449 2.171380 3.271445 2.666679 3.874636 3.447375 3.358645 2.112278 3.742173 3.296148 2.295342 0.000000 2.606828 5.767122 2.198228 3.514191 1.102397 3.704300 2.215854 3.524937 2.196508 3.372570 2.670537 4.627129 4.018578 4.766780 2.507287 4.161607 0.000000 5.766952 2.608283 3.514162 2.198210 3.704297 1.102393 3.524973 2.215871 3.372546 2.196484 4.627586 2.670631 4.767289 4.019203 4.161203 2.507140 4.805896 0.000000 5.017406 6.173806 3.498058 3.988882 2.186802 3.300616 1.104079 2.211797 2.781948 3.307480 4.697956 5.389691 5.864735 6.132572 3.670618 4.343859 2.532580 4.207272 0.000000 4.431905 5.713123 2.744554 3.350403 2.193853 3.309639 1.106912 2.216924 3.462614 3.899383 4.087118 4.870254 5.345500 5.639447 2.407858 3.349419 2.539747 4.217900 1.779954 0.000000 5.712263 4.432637 3.349741 2.744522 3.309411 2.193880 2.216928 1.106912 3.899381 3.462636 4.869649 4.087395 5.639163 5.345575 3.348074 2.408163 4.217650 2.539890 2.951356 2.359383 0.000000 6.173100 5.018494 3.988701 3.498078 3.300748 2.186788 2.211769 1.104078 3.307868 2.782111 5.389905 4.697902 6.132712 5.865014 4.343060 3.670851 4.207445 2.532463 2.348824 2.951191 1.779956 0.000000 3.908461 5.438157 3.367053 3.923732 2.292193 3.465354 3.354028 3.912692 1.095027 2.176327 3.575970 4.526825 4.203055 4.605918 4.280074 4.927108 2.523943 4.340998 3.370801 4.284498 4.947879 4.178697 0.000000 5.437736 3.909710 3.923960 3.366921 3.465369 2.292184 3.912543 3.354085 2.176327 1.095026 4.527971 3.575166 4.606505 4.203403 4.927085 4.279950 4.341023 2.523918 4.178217 4.947847 4.284598 3.370984 2.595593 0.000000 2.587198 4.537554 3.573021 4.088335 4.550352 5.222777 5.954636 6.277396 4.586883 4.947959 2.191910 3.507744 1.097370 2.157844 4.170438 4.814902 4.660125 5.818369 6.733602 6.255414 6.714491 7.160542 4.773538 5.416950 0.000000 4.537579 2.587213 4.088333 3.573046 5.222487 4.550794 6.277480 5.954918 4.947570 4.587144 3.507735 2.191911 2.157844 1.097370 4.815175 4.170130 5.817824 4.660905 7.160419 6.714826 6.255649 6.734013 5.416301 4.773960 2.523951 0.000000 0.9746421 0.8034428 0.5382397 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5649 LenP2D= 20144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.51D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.802081428297 -613.887359893732 -0.085278465436 -613.972884207829 -0.085524314097 -613.444505767556 0.528378440274 -614.022609505264 -0.578103737708 -614.067281345055 -0.044671839791 -614.069769082948 -0.002487737893 -614.069829252035 -0.000060169087 -614.069834745296 -0.000005493261 -614.069579654018 0.000255091278 -614.069580095932 -0.000000441915 -614.069579873995 0.000000221937 -614.069580225089 -0.000000351094 -614.069580235196 -0.000000010107 -614.069580235439 -0.000000000243 -614.069580235602 -0.000000000164 -614.069580235615 -0.000000000013 -614.069580235614 0.000000000001 -614.069580236 18 6.118193205727e+02 -3.237604643582e+03 1.108589792089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18233262e-01 -3.04498167e-04 -2.33736021e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001444630 0.052361091 0.002606186 0.001501645 -0.052573158 0.002618427 -0.000740711 -0.000247891 -0.001167767 -0.000813760 0.000241455 -0.001116646 0.006863082 0.001453551 0.007351669 0.006883184 -0.001445219 0.007377069 0.004638932 0.001418217 -0.002962144 0.004564546 -0.001437810 -0.003074306 -0.001824039 0.013797686 -0.001727822 -0.001832532 -0.013765981 -0.001701498 -0.003141639 -0.033834229 -0.001150689 -0.003125407 0.033954467 -0.001154408 -0.001421301 0.024327785 -0.000046303 -0.001385531 -0.024286777 -0.000056094 0.002275969 0.004889046 -0.004846639 0.002271407 -0.004878771 -0.004886134 -0.004575261 0.004880367 -0.003657916 -0.004578147 -0.004861513 -0.003671234 0.001894335 0.004092758 0.003066825 -0.001251138 0.004459210 -0.005917222 -0.001232510 -0.004441242 -0.005898434 0.001905372 -0.004092262 0.003072284 0.000293622 0.006743302 0.006658614 0.000304566 -0.006768243 0.006647505 -0.004473356 0.008251611 0.001830170 -0.004445955 -0.008237451 0.001806505 0.052573158 0.011576605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.079493136630 -614.079530724675 -0.000037588045 -614.079529787430 0.000000937245 -614.079531132884 -0.000001345454 -614.079531272550 -0.000000139667 -614.079531277261 -0.000000004710 -614.079531277655 -0.000000000394 -614.079531277698 -0.000000000043 -614.079531277689 0.000000000008 -614.079531277687 0.000000000002 -614.079531278 10 6.109977371134e+02 -3.217378481068e+03 1.098977922474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768761 -18.768756 -10.003097 -10.003079 -9.946932 -9.946454 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0.20351 -0.63134 -0.21695 1.80284 -0.10474 -0.21854 0.95854 -0.00996 -0.30572 2.52192 -0.32888 -0.56386 -0.83600 -0.14198 -0.29259 -0.07348 -0.18223 2.43709 -2.57846 0.75601 -0.12227 -0.58618 0.20574 -0.14563 0.10648 -0.09706 0.03783 0.02073 -0.04728 0.03082 0.03375 0.03431 -0.04650 -0.02294 -0.06129 -0.06075 0.02433 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85911 0.97914 0.86653 1.28990 1.05980 1.00678 0.42705 0.21347 0.36031 1.13256 0.85911 0.97915 0.86653 1.28987 1.05976 1.00684 0.42706 0.21345 0.36034 1.17433 0.81397 0.72165 0.61622 0.86065 0.85975 0.90390 0.05390 0.04365 0.16640 1.17433 0.81397 0.72165 0.61622 0.86070 0.85971 0.90389 0.05400 0.04346 0.16666 1.17435 0.81407 0.72423 0.63242 0.82912 0.92943 0.85313 0.05347 0.20852 -0.00313 1.17435 0.81407 0.72423 0.63236 0.82910 0.92941 0.85317 0.05341 0.20855 -0.00315 1.17433 0.81419 0.72453 0.63385 0.88305 0.85763 0.90523 0.15724 0.11439 0.21171 1.17433 0.81419 0.72453 0.63386 0.88311 0.85757 0.90523 0.15733 0.11426 0.21169 1.17445 0.81411 0.75210 0.51323 0.75811 0.92499 0.90026 0.24987 0.04252 0.09515 1.17445 0.81411 0.75209 0.51321 0.75812 0.92505 0.90021 0.24987 0.04270 0.09499 1.17464 0.81378 0.79217 0.38466 0.89494 0.86102 0.70247 0.08809 0.05308 0.14443 1.17464 0.81378 0.79217 0.38462 0.89496 0.86101 0.70244 0.08769 0.05312 0.14440 1.17449 0.81392 0.76461 0.57472 0.89571 0.94237 0.74243 0.13490 0.00842 0.20518 1.17449 0.81392 0.76460 0.57475 0.89569 0.94242 0.74240 0.13487 0.00862 0.20526 0.51149 0.22403 0.51149 0.22397 0.51524 0.21323 0.51525 0.21326 0.51564 0.24698 0.51547 0.26716 0.51547 0.26715 0.51564 0.24703 0.51399 0.24684 0.51399 0.24684 0.50835 0.23002 0.50835 0.23001 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 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.194642 -0.194648 -0.214436 -0.214587 -0.215601 -0.215495 -0.476138 -0.476095 -0.224782 -0.224802 0.090715 0.091179 -0.256749 -0.257031 0.264474 0.264540 0.271528 0.271487 0.237383 0.217371 0.217378 0.237332 0.239172 0.239176 0.261633 0.261636 0.00000 4.85760480e-01 2.50152763e-04 -2.32357164e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2347 0.0006 -0.0591 1.2361 -75.6577 -100.2994 -77.2668 0.0074 -2.8580 -0.0173 8.7503 -15.8915 7.1412 0.0074 -2.8580 -0.0173 -37.8583 0.0303 5.5317 29.5639 -0.0310 8.7193 -3.3046 0.0118 12.0472 0.0213 -1406.1976 -1289.0917 -358.9211 -0.0669 -19.5914 -0.1017 -0.3129 18.7780 -0.1414 -453.9346 -318.9741 -229.9389 -0.0845 -1.5084 -0.0612 0 -614.0795313 3.353E-9 5.733E-5 6.5056264,-11.8149058,5.3092794,0.0054771,-2.1248486,-0.0128397 C01 [X(C12H12O2)] 0.4857605 0.0002502 -0.0232357 @ -0.000043628 0.000049957 -0.000067134 0.000029745 -0.000051261 0.000080460 0.000012073 0.000027350 -0.000038263 0.000052004 -0.000029094 0.000047576 -0.000057072 0.000069013 0.000009290 -0.000045539 -0.000047806 -0.000002985 0.000006929 -0.000022726 -0.000047766 0.000017465 0.000013520 -0.000041547 0.000023254 -0.000063686 -0.000008024 0.000010296 0.000067526 -0.000004636 0.000074045 -0.000153005 0.000271947 -0.000107375 0.000170921 -0.000170129 -0.000017773 0.000033593 -0.000088525 0.000052396 -0.000036870 0.000071204 0.000007690 -0.000017760 0.000010922 -0.000018875 0.000000398 0.000033738 0.000002693 -0.000019825 -0.000001350 0.000005707 0.000013039 -0.000003621 -0.000026529 0.000009816 -0.000016612 -0.000017698 0.000002778 0.000017051 -0.000020124 -0.000003086 0.000017295 -0.000023392 -0.000012679 -0.000020423 0.000016812 0.000003115 -0.000037146 0.000018222 -0.000003179 -0.000034805 0.000020886 -0.000014000 0.000003036 0.000027786 0.000013952 0.000020447 176.12719999999996 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137731 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24481.inp" -scrdir="/scratch/" chk=000137731-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 000137731 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000260 0.000061 0.002787 0.000848 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.425453e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.3233209160 164 384 164 50 50 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 26 26 26 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505606 0.000000 2.433766 3.812472 0.000000 3.812489 2.433784 1.564177 0.000000 2.986129 4.821745 1.584214 2.565216 0.000000 4.821393 2.987175 2.565175 1.584202 2.602336 0.000000 4.360253 5.256345 2.530929 2.975350 1.562953 2.551938 0.000000 5.255592 4.361161 2.975028 2.530989 2.551892 1.562967 1.563758 0.000000 3.699161 4.603600 2.517351 2.909975 1.519282 2.419641 2.502233 2.897018 0.000000 4.603087 3.700201 2.910162 2.517255 2.419657 1.519268 2.896899 2.502265 1.362816 0.000000 1.269354 4.239169 1.531653 2.644581 2.541043 3.767064 3.880011 4.438579 3.105021 3.700273 0.000000 4.239235 1.269355 2.644594 1.531670 3.766667 2.540922 4.438652 3.880065 3.699334 3.104334 2.971439 0.000000 2.382892 3.634310 2.609766 2.991705 3.714435 4.166395 5.021861 5.230535 3.807809 4.045459 1.483192 2.502796 0.000000 3.634338 2.382887 2.991703 2.609785 4.166103 3.714792 5.230577 5.022028 4.045077 3.808026 2.502789 1.483194 1.367724 0.000000 2.668190 4.444484 1.108776 2.195393 2.171332 3.269063 2.666289 3.270571 3.447376 3.874564 2.112135 3.359059 3.296423 3.742449 0.000000 4.444715 2.667434 2.195378 1.108786 3.269449 2.171380 3.271445 2.666679 3.874635 3.447374 3.358644 2.112278 3.742172 3.296147 2.295341 0.000000 2.606828 5.767122 2.198228 3.514191 1.102396 3.704300 2.215854 3.524937 2.196508 3.372570 2.670536 4.627129 4.018577 4.766780 2.507287 4.161606 0.000000 5.766951 2.608282 3.514162 2.198210 3.704297 1.102393 3.524973 2.215871 3.372545 2.196483 4.627586 2.670630 4.767289 4.019202 4.161202 2.507140 4.805895 0.000000 5.017406 6.173806 3.498058 3.988882 2.186802 3.300615 1.104078 2.211797 2.781948 3.307479 4.697955 5.389691 5.864734 6.132571 3.670617 4.343859 2.532580 4.207272 0.000000 4.431905 5.713124 2.744555 3.350404 2.193853 3.309639 1.106913 2.216924 3.462615 3.899383 4.087118 4.870255 5.345501 5.639447 2.407858 3.349420 2.539747 4.217901 1.779954 0.000000 5.712263 4.432637 3.349741 2.744522 3.309412 2.193880 2.216928 1.106911 3.899381 3.462636 4.869649 4.087395 5.639163 5.345574 3.348074 2.408163 4.217650 2.539889 2.951356 2.359384 0.000000 6.173100 5.018494 3.988700 3.498078 3.300748 2.186788 2.211769 1.104078 3.307867 2.782110 5.389904 4.697901 6.132711 5.865013 4.343060 3.670851 4.207445 2.532463 2.348824 2.951191 1.779956 0.000000 3.908461 5.438157 3.367052 3.923732 2.292193 3.465354 3.354028 3.912692 1.095027 2.176327 3.575969 4.526824 4.203054 4.605918 4.280074 4.927107 2.523943 4.340997 3.370801 4.284498 4.947879 4.178697 0.000000 5.437735 3.909710 3.923959 3.366920 3.465368 2.292183 3.912542 3.354085 2.176326 1.095026 4.527970 3.575165 4.606504 4.203402 4.927084 4.279949 4.341023 2.523918 4.178217 4.947847 4.284597 3.370983 2.595592 0.000000 2.587198 4.537554 3.573021 4.088334 4.550352 5.222777 5.954636 6.277396 4.586883 4.947959 2.191910 3.507744 1.097370 2.157843 4.170438 4.814902 4.660125 5.818369 6.733601 6.255414 6.714491 7.160542 4.773538 5.416949 0.000000 4.537579 2.587213 4.088333 3.573045 5.222486 4.550794 6.277480 5.954918 4.947570 4.587144 3.507735 2.191911 2.157844 1.097370 4.815175 4.170129 5.817823 4.660905 7.160418 6.714826 6.255648 6.734013 5.416300 4.773960 2.523950 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:26O1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s5;s6s9;s1s3;s2s4;s11;s12s13;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746421 0.8034429 0.5382397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5649 LenP2D= 20144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.51D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.821723062581 -613.897269523603 -0.075546461022 -613.965949200519 -0.068679676916 -613.500919084174 0.465030116345 -614.043875537538 -0.542956453365 -614.079528627772 -0.035653090233 -614.079727712194 -0.000199084423 -614.079738224935 -0.000010512741 -614.079738554793 -0.000000329858 -614.079485555929 0.000252998864 -614.079485431064 0.000000124866 -614.079485567688 -0.000000136624 -614.079486158793 -0.000000591105 -614.079486178191 -0.000000019398 -614.079486179076 -0.000000000884 -614.079486179626 -0.000000000551 -614.079486179625 0.000000000002 -614.079486179620 0.000000000005 -614.079486180 18 6.109979260373e+02 -3.217378826574e+03 1.098978093441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790923. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.83D+02 1.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.98D+02 2.11D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 1.14D+00 1.30D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 5.96D-04 2.12D-03. 54 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 5.49D-08 2.68D-05. 6 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 3.50D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.16D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.546 0.010 146.526 -7.020 0.004 91.393 179.547 0.067 388.160 -12.689 0.043 156.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.500S 2017-07-11T21:30:45.000+02:00 -18.76876 -18.76876 -10.00310 -10.00308 -9.94693 -9.94645 -9.93023 -9.93017 -9.92073 -9.92070 -9.90487 -9.90438 -9.90428 -9.90422 -0.96265 -0.96089 -0.80528 -0.76128 -0.70027 -0.69770 -0.67857 -0.63331 -0.58091 -0.56239 -0.54037 -0.52729 -0.47997 -0.45871 -0.45434 -0.43287 -0.42916 -0.41669 -0.40759 -0.37409 -0.37143 -0.36879 -0.36226 -0.35780 -0.35177 -0.34883 -0.33775 -0.33335 -0.31362 -0.28851 -0.28114 -0.26990 -0.26562 -0.22535 -0.21884 -0.21029 -0.13965 -0.06499 -0.03235 0.01827 0.07562 0.09128 0.09516 0.10255 0.10633 0.11959 0.12007 0.12256 0.12364 0.13839 0.14540 0.14623 0.15621 0.17068 0.17803 0.18696 0.20549 0.20594 0.21063 0.22673 0.22755 0.23679 0.24297 0.25930 0.27180 0.28105 0.28434 0.29101 0.29735 0.30593 0.31719 0.32604 0.33737 0.33900 0.34940 0.35030 0.36232 0.38765 0.39519 0.40055 0.41032 0.41471 0.42734 0.43252 0.44452 0.44916 0.45223 0.46611 0.47636 0.49220 0.50327 0.50463 0.52890 0.53422 0.54462 0.57335 0.57568 0.59593 0.61935 0.64099 0.66110 0.66374 0.68123 0.73439 0.74209 0.75699 0.78750 0.79376 0.83421 0.85305 0.90180 0.91875 0.92391 0.93342 0.93615 0.95575 0.99048 1.00137 1.02549 1.02800 1.07772 1.07797 1.11309 1.12795 1.13419 1.16740 1.21142 1.21384 1.26696 1.29579 1.31940 1.39382 1.53716 1.64340 1.65792 1.73998 22.31812 22.42797 22.50564 22.53428 22.57220 22.60865 22.63037 22.63890 22.67101 22.68083 22.71943 22.72828 41.52896 41.56057 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 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.194632 -0.194638 -0.214410 -0.214553 -0.215569 -0.215466 -0.476168 -0.476124 -0.224748 -0.224766 0.090665 0.091129 -0.256729 -0.257011 0.264465 0.264530 0.271517 0.271477 0.237393 0.217365 0.217372 0.237341 0.239151 0.239155 0.261626 0.261630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.194632 -0.194638 0.050055 0.049977 0.055948 0.056010 -0.021410 -0.021412 0.014403 0.014388 0.090665 0.091129 0.004897 0.004619 0.00000 4.86179685e-01 -7.60411505e-05 -9.55179393e-03 1.21546045e+02 9.79755628e-03 1.46526116e+02 -7.01982089e+00 4.26237161e-03 9.13933728e+01 -11.1869 -0.0006 -0.0001 0.0005 4.4120 15.5782 35.9740 47.4438 150.0468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2634 47.4292 150.0468 187.2825 225.7904 248.3318 302.3438 356.5833 364.2926 404.0353 438.4400 482.2588 512.4753 550.7070 607.1102 636.1635 640.4446 702.6730 711.0714 711.1035 752.1239 810.7775 829.1356 861.4072 877.9887 893.4050 908.3457 950.4148 958.1417 970.4113 986.8409 1012.1016 1020.0114 1044.7771 1063.1399 1077.5785 1098.4685 1127.9157 1152.4430 1169.2834 1187.4238 1196.4017 1222.3051 1235.7545 1244.2129 1262.3214 1290.9342 1304.5698 1306.2117 1318.6642 1322.4955 1351.2310 1360.9935 1368.2914 1463.1294 1478.1763 1559.7660 1570.8972 1622.1352 1624.9704 2975.3180 2984.4971 2994.3482 3001.4519 3045.4618 3063.0614 3065.9672 3069.8586 3125.7465 3132.8109 3152.0890 3164.4223 4.3405 6.2976 4.9128 3.9330 2.0931 4.2179 4.0912 4.6655 2.6767 8.0974 6.5389 4.5734 3.9827 3.6985 4.9533 4.0218 4.7108 3.1656 3.0312 1.7845 5.3582 1.3747 3.8618 2.8375 1.9517 3.0371 2.8252 1.3778 2.5780 2.8567 3.2774 2.0453 1.3249 2.5755 2.9088 1.9889 1.4916 1.0775 1.1670 1.1650 1.3515 1.2329 1.2252 1.9896 1.3829 1.6484 1.9789 1.4121 1.2866 1.4915 1.4683 1.5580 1.9108 2.0337 1.0789 1.0906 11.5467 9.3511 6.9739 6.0765 1.0824 1.0614 1.0832 1.0636 1.1010 1.0866 1.0906 1.1002 1.0862 1.0864 1.0998 1.1052 0.0032 0.0083 0.0652 0.0813 0.0629 0.1533 0.2203 0.3495 0.2093 0.7788 0.7406 0.6267 0.6163 0.6609 1.0757 0.9590 1.1384 0.9209 0.9030 0.5316 1.7859 0.5324 1.5642 1.2405 0.8864 1.4283 1.3734 0.7333 1.3944 1.5850 1.8805 1.2344 0.8122 1.6564 1.9371 1.3607 1.0604 0.8076 0.9132 0.9384 1.1228 1.0397 1.0785 1.7902 1.2613 1.5475 1.9431 1.4160 1.2934 1.5281 1.5130 1.6761 2.0853 2.2434 1.3608 1.4041 16.5512 13.5959 10.8118 9.4536 5.6457 5.5702 5.7223 5.6455 6.0163 6.0066 6.0405 6.1086 6.2527 6.2821 6.4380 6.5205 0.0416 14.0265 1.8381 0.1061 0.3056 0.0035 4.7892 0.7538 0.3090 15.1614 6.8835 0.5559 0.0165 6.5373 0.0001 1.8947 0.1360 1.2684 9.0269 41.1843 0.6311 5.8120 3.1823 5.0960 30.6160 4.9862 13.3773 0.3039 6.6648 0.3319 1.9758 0.0140 0.0184 47.6776 0.1665 0.4021 47.7139 1.2724 30.4184 8.4077 0.0123 12.0773 1.5674 8.4027 2.6904 18.6594 63.4516 0.2329 0.6139 0.3929 5.0056 2.4123 8.7789 0.1779 3.8034 8.7156 23.9047 248.8670 8.9521 2.3270 7.4460 28.9140 11.2198 62.9166 0.4775 27.1285 11.1913 42.6329 0.4504 4.1908 14.5426 22.7450 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.03 -0.20 0.03 0.03 0.20 0.02 0.01 0.02 -0.01 0.01 -0.02 -0.04 -0.03 0.14 0.04 -0.03 -0.14 0.00 0.09 0.13 0.00 0.09 -0.13 -0.04 -0.18 0.07 0.04 -0.18 -0.07 -0.01 0.03 -0.08 0.01 0.03 0.08 -0.01 0.05 -0.04 0.01 0.05 0.04 0.12 0.04 0.05 -0.12 0.04 -0.05 -0.08 -0.03 0.25 0.08 -0.03 -0.25 -0.03 0.00 0.24 0.07 0.25 0.19 -0.07 0.25 -0.19 0.03 0.00 -0.24 -0.07 -0.28 0.13 0.07 -0.28 -0.13 -0.02 0.06 -0.08 0.02 0.06 0.08 0.09 0.01 0.29 0.09 -0.01 0.29 -0.01 0.00 0.03 -0.01 0.00 0.03 0.01 0.00 -0.02 0.01 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