Gaussian 09 GINC-KIMIK2072 CBGUSER 000148747 EM64L-G09RevD.01 22-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4692.inp" -scrdir="/scratch/" chk=000148747.chk nprocshared=4 mem=3GB #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 000148747 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 5 6 12 13 12 5 7 8 15 6 16 12 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 14 28 29 30 31 32 1.4234 1.4335 1.3633 1.4311 1.2237 1.5311 1.5357 1.5359 1.0987 1.4885 1.08 1.4669 1.0826 1.5278 1.0962 1.0979 1.5276 1.0976 1.0966 1.5254 1.0965 1.096 1.5255 1.0962 1.0963 1.0971 1.0958 1.5139 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 12 5 5 5 7 7 8 1 1 4 4 6 1 1 5 5 12 4 4 4 9 9 18 4 4 4 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 2 2 3 2 2 2 14 14 28 13 13 13 30 30 31 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 8 15 8 15 15 4 16 6 16 16 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 6 6 14 28 29 28 29 29 30 31 32 31 32 32 115.4476 111.6624 111.6583 107.8021 110.8024 107.2618 107.412 112.8158 117.611 119.3693 115.1849 120.4182 113.1926 117.0012 119.146 119.448 116.3742 113.08 110.5207 108.6895 109.2627 108.4807 106.5776 113.0855 108.799 110.1078 108.5996 109.2832 106.7566 111.6773 109.7894 109.5094 109.5265 109.5219 106.6881 111.6653 109.4341 109.994 109.4628 109.5838 106.5668 111.8748 109.3137 109.6791 109.3095 109.6696 106.863 126.4181 109.5365 124.0454 109.0136 109.4623 109.4735 109.7367 109.7495 109.3911 110.9631 110.5965 110.5961 108.8417 108.8607 106.8687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 16 16 1 1 5 5 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 6 14 28 29 1 6 16 1 6 16 1 6 16 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 17 12 17 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 32 -0.0025 179.9797 -179.9939 -59.954 59.9439 69.9955 136.0599 -68.8947 -165.3319 -99.2675 55.7779 -47.5778 18.4866 173.5319 73.3581 -49.4889 -166.1184 -51.7911 -174.638 68.7325 -168.744 68.409 -48.2205 -73.3421 165.9041 49.2281 51.8092 -68.9445 174.3794 168.6697 47.916 -68.7601 158.9254 4.9075 5.204 -148.814 -129.6894 50.2933 -64.2836 115.6992 90.5144 -89.5028 53.4532 -68.2336 174.9421 176.996 55.3091 -61.5152 -67.1891 171.1241 54.2998 -53.4741 -174.8292 68.4188 67.3928 -53.9623 -170.7142 -176.5024 62.1425 -54.6094 -54.0415 67.1756 -175.9658 67.797 -170.9858 -54.1272 -175.5231 -54.306 62.5526 54.0501 -67.1695 175.9798 175.3885 54.1689 -62.6818 -68.079 170.7014 53.8507 179.9742 -59.1324 59.057 60.1038 -179.0028 -60.8134 -60.1341 60.7593 178.9488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6678 LenP2D= 22204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.81D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00206 0.00251 0.00486 0.00550 0.00576 0.00628 0.01794 0.01901 0.01957 0.02065 0.02650 0.03105 0.03543 0.03869 0.03959 0.04170 0.04307 0.04447 0.04565 0.04808 0.04875 0.05362 0.05495 0.05514 0.05577 0.05660 0.05836 0.05967 0.06616 0.07670 0.08110 0.08163 0.08204 0.08295 0.08426 0.08527 0.09108 0.11006 0.11873 0.12047 0.13265 0.13572 0.14045 0.14244 0.15076 0.15736 0.15957 0.16346 0.16647 0.17412 0.19884 0.19934 0.21745 0.22050 0.22425 0.24637 0.24719 0.26715 0.27579 0.27838 0.28520 0.29350 0.29723 0.30402 0.30456 0.31355 0.32311 0.33567 0.33910 0.33934 0.33977 0.34024 0.34062 0.34094 0.34111 0.34116 0.34141 0.34165 0.34233 0.34251 0.34305 0.34675 0.34827 0.35182 0.35953 0.37325 0.40236 0.47900 0.75333 RFO step: Lambda=-8.91062005D-09. 1 2 0.00029066 0.00000013 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A55 A56 A57 A58 A59 A60 A61 A62 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 2.85736 2.86312 2.63545 2.83104 2.36625 2.87428 2.93854 2.94219 2.09605 2.84044 2.07530 2.83822 2.07064 2.92601 2.09079 2.09618 2.92893 2.09586 2.09416 2.92496 2.09523 2.09188 2.92422 2.09233 2.09540 2.09812 2.09211 2.88077 2.08859 2.08783 2.08861 2.08483 2.08511 2.02364 1.93763 1.94111 1.86426 1.93438 1.88593 1.89790 2.02816 1.94449 2.11475 2.06494 2.01484 2.01020 1.99108 2.08834 2.08925 2.01829 1.96768 1.90803 1.88898 1.93045 1.89846 1.86703 1.97082 1.88268 1.92271 1.89506 1.92659 1.86202 1.94231 1.91944 1.91263 1.90827 1.92341 1.85584 1.94215 1.91008 1.92173 1.92307 1.90849 1.85642 1.94221 1.90380 1.92516 1.90393 1.92239 1.86450 2.16481 1.91647 2.20187 1.86377 1.88781 1.88611 1.96735 1.96786 1.88779 1.91526 1.93563 1.93789 1.89078 1.89069 1.89235 0.00889 -3.14050 3.10393 -1.05745 0.98246 1.28008 2.49639 -1.10509 -2.84054 -1.62422 1.05748 -0.77207 0.44424 3.12594 1.25570 -0.89907 -2.92679 -0.91070 -3.06548 1.18999 -2.98858 1.13983 -0.88788 -1.25792 2.93113 0.90501 0.90650 -1.18764 3.06942 2.97714 0.88301 -1.14311 2.64975 -0.03632 -0.04433 -2.73041 2.29299 -0.85660 -2.79376 0.33983 -0.08986 3.04373 0.95341 -1.16389 3.08520 3.09570 0.97839 -1.05571 -1.14183 3.02404 0.98995 -0.94320 -3.07271 1.17584 1.14381 -0.98570 -3.02034 -3.10399 1.04969 -0.98495 -0.97275 1.12864 -3.11183 1.15106 -3.03073 -0.98802 -3.09828 -0.99689 1.04582 0.96674 -1.13458 3.10741 3.08870 0.98738 -1.05381 -1.16001 3.02186 0.98067 3.14151 -1.05333 1.05186 1.07085 -3.12399 -1.01880 -1.07280 1.01554 3.12073 0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00010 -0.00002 -0.00002 0.00007 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 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-0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00006 -0.00005 -0.00006 0.00015 0.00011 0.00011 0.00014 0.00010 0.00010 0.00015 0.00011 0.00012 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00010 0.00012 0.00012 0.00012 0.00014 0.00014 0.00008 0.00010 0.00010 0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00004 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-0.00011 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 -0.00009 -0.00007 -0.00007 -0.00014 -0.00011 -0.00011 -0.00009 -0.00007 -0.00007 0.00017 0.00015 0.00013 0.00015 0.00013 0.00012 0.00015 0.00013 0.00012 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 0.00017 0.00018 0.00016 0.00021 0.00022 0.00020 0.00018 0.00019 0.00017 2.85744 2.86318 2.63532 2.83102 2.36623 2.87431 2.93849 2.94218 2.09605 2.84040 2.07529 2.83824 2.07064 2.92604 2.09079 2.09617 2.92891 2.09587 2.09416 2.92496 2.09523 2.09189 2.92423 2.09233 2.09540 2.09812 2.09211 2.88080 2.08858 2.08782 2.08860 2.08483 2.08512 2.02372 1.93766 1.94109 1.86421 1.93436 1.88598 1.89790 2.02807 1.94453 2.11463 2.06498 2.01492 2.01014 1.99102 2.08846 2.08916 2.01831 1.96768 1.90806 1.88899 1.93042 1.89845 1.86703 1.97077 1.88266 1.92271 1.89507 1.92661 1.86203 1.94234 1.91941 1.91264 1.90826 1.92339 1.85585 1.94212 1.91009 1.92172 1.92306 1.90853 1.85642 1.94227 1.90378 1.92514 1.90389 1.92240 1.86450 2.16485 1.91647 2.20183 1.86374 1.88779 1.88613 1.96734 1.96786 1.88782 1.91525 1.93561 1.93791 1.89080 1.89069 1.89235 0.00904 -3.14033 3.10311 -1.05830 0.98163 1.28051 2.49677 -1.10468 -2.84010 -1.62385 1.05788 -0.77168 0.44458 3.12631 1.25563 -0.89913 -2.92686 -0.91077 -3.06553 1.18993 -2.98867 1.13976 -0.88797 -1.25776 2.93131 0.90518 0.90668 -1.18743 3.06962 2.97737 0.88326 -1.14287 2.64992 -0.03630 -0.04419 -2.73041 2.29296 -0.85662 -2.79375 0.33985 -0.08974 3.04386 0.95330 -1.16400 3.08508 3.09559 0.97829 -1.05581 -1.14197 3.02392 0.98982 -0.94329 -3.07278 1.17577 1.14367 -0.98581 -3.02045 -3.10409 1.04961 -0.98502 -0.97259 1.12879 -3.11170 1.15122 -3.03059 -0.98790 -3.09813 -0.99676 1.04594 0.96668 -1.13463 3.10737 3.08862 0.98731 -1.05387 -1.16006 3.02181 0.98063 -3.14150 -1.05315 1.05202 1.07106 -3.12377 -1.01860 -1.07262 1.01573 3.12090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.001345 0.000291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.774975e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 5 6 12 13 12 5 7 8 15 6 16 12 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 14 28 29 30 31 32 1.5121 1.5151 1.3946 1.4981 1.2522 1.521 1.555 1.5569 1.1092 1.5031 1.0982 1.5019 1.0957 1.5484 1.1064 1.1092 1.5499 1.1091 1.1082 1.5478 1.1087 1.107 1.5474 1.1072 1.1088 1.1103 1.1071 1.5244 1.1052 1.1048 1.1052 1.1032 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 5 5 5 7 7 8 1 1 4 4 6 1 1 5 5 12 4 4 4 9 9 18 4 4 4 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 2 2 3 2 2 2 14 14 28 13 13 13 30 30 31 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 8 15 8 15 15 4 16 6 16 16 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 6 6 14 28 29 28 29 29 30 31 32 31 32 32 115.9458 111.018 111.2172 106.8144 110.8316 108.0561 108.7418 116.205 111.4109 121.166 118.3121 115.4421 115.1759 114.0808 119.653 119.705 115.6393 112.7398 109.3222 108.2305 110.6065 108.7739 106.973 112.9194 107.8695 110.163 108.5792 110.3852 106.6857 111.2863 109.9756 109.5857 109.3357 110.2031 106.3317 111.277 109.4395 110.1072 110.1838 109.3484 106.3651 111.2802 109.0795 110.3038 109.0873 110.1449 106.8279 124.0348 109.8057 126.1579 106.7861 108.1633 108.0661 112.7207 112.7498 108.1626 109.7361 110.9037 111.033 108.3335 108.3283 108.4237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 16 16 1 1 5 5 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 28 28 28 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 6 14 28 29 1 6 16 1 6 16 1 6 16 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 17 12 17 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 0.5092 -179.9374 177.8419 -60.5873 56.2905 73.343 143.0325 -63.3172 -162.7508 -93.0612 60.589 -44.2364 25.4531 179.1033 71.9463 -51.5132 -167.6925 -52.1796 -175.639 68.1816 -171.2331 65.3075 -50.8719 -72.0737 167.9412 51.853 51.9383 -68.0468 175.865 170.5777 50.5926 -65.4956 151.8197 -2.0811 -2.5399 -156.4408 131.3787 -49.0797 -160.0707 19.4709 -5.1485 174.3931 54.6266 -66.6862 176.7687 177.3705 56.0577 -60.4875 -65.4222 173.265 56.7198 -54.0413 -176.0531 67.3706 65.5355 -56.4763 -173.0526 -177.8457 60.1426 -56.4337 -55.7347 64.6664 -178.295 65.9511 -173.6478 -56.6092 -177.5187 -57.1175 59.921 55.39 -65.0066 178.0417 176.9692 56.5727 -60.379 -66.4637 173.1397 56.1881 -180.0046 -60.3515 60.2672 61.3553 -178.9916 -58.373 -61.467 58.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.425778 0.000000 2.904567 2.310136 0.000000 2.461805 4.231280 4.887925 0.000000 1.423396 2.983589 3.483933 1.531095 0.000000 1.433453 2.312565 2.378863 2.606757 1.488468 0.000000 3.082115 5.481626 5.856753 1.535723 2.537445 3.792555 0.000000 3.795359 4.461307 5.738550 1.535906 2.537535 3.509135 2.528405 0.000000 3.965261 5.853379 6.479877 2.555841 3.184955 4.648346 1.527835 2.953584 0.000000 4.541451 4.911022 6.372975 2.555899 3.184836 4.419975 2.953831 1.527624 2.527454 0.000000 4.903949 6.027908 7.143867 2.978974 3.777675 5.204572 2.526449 2.526145 1.525426 1.525485 0.000000 2.421323 1.363314 1.223658 3.916253 2.548366 1.466903 5.048855 4.599226 5.652495 5.254635 6.146685 0.000000 4.635883 1.431124 2.722134 5.630715 4.324292 3.639929 6.817256 5.791762 7.050952 6.065216 7.189330 2.362929 0.000000 5.759517 2.398237 4.211280 6.245819 5.132775 4.696919 7.466565 6.036046 7.517091 6.098784 7.356784 3.659041 1.513855 0.000000 2.610597 4.560377 4.980486 1.098656 2.140061 2.635798 2.137013 2.139147 3.467536 3.468770 3.909577 4.081435 5.989326 6.696144 0.000000 2.148780 2.893650 3.682826 2.217621 1.079958 2.238215 2.920400 2.822148 3.023481 2.928549 3.508470 2.773636 4.059666 4.726514 3.081196 0.000000 2.153081 2.896830 2.980540 2.800771 2.229763 1.082552 4.106144 3.595681 5.181103 4.786592 5.639796 2.175914 4.203016 5.180082 2.416878 3.138480 0.000000 2.724697 5.671711 5.606884 2.177256 2.712380 3.784959 1.096225 3.482712 2.154311 3.945179 3.468017 4.999833 6.963326 7.798344 2.531135 3.163305 4.158818 0.000000 3.957415 6.353306 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1S|2S 1.13258 0.85902 0.96965 0.95479 1.12522 1.03451 1.21420 0.31877 0.27341 0.36008 1.13234 0.85930 0.95136 0.87231 1.13414 1.08232 1.23523 0.30631 0.21667 0.43847 1.13251 0.85916 0.97844 0.84428 1.17170 1.18945 1.02852 0.31714 0.33582 0.33811 1.17428 0.81406 0.72568 0.57885 0.85961 0.89075 0.89012 0.01324 0.03661 0.07320 1.17433 0.81393 0.76810 0.50962 0.89677 0.77716 0.92557 0.03966 0.05426 0.16439 1.17419 0.81397 0.76123 0.53541 0.87517 0.85404 0.92168 0.06075 0.10267 0.14388 1.17424 0.81421 0.72204 0.63642 0.88550 0.90893 0.88722 0.13262 0.17892 0.11986 1.17425 0.81421 0.72203 0.63236 0.92355 0.86497 0.89161 0.20848 0.05702 0.15534 1.17424 0.81426 0.72364 0.60942 0.91987 0.87028 0.89130 0.22113 0.05456 0.15045 1.17424 0.81425 0.72399 0.60777 0.89131 0.90009 0.88912 0.14834 0.16104 0.12342 1.17425 0.81426 0.72462 0.60372 0.88885 0.88326 0.90683 0.14196 0.09470 0.15783 1.17450 0.81385 0.80932 0.19459 0.90977 0.81134 0.77731 0.07472 0.08089 0.15366 1.17432 0.81427 0.74949 0.57384 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AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583217 0.000000 3.067703 2.338304 0.000000 2.575054 4.891927 4.497748 0.000000 1.512051 3.746830 3.024016 1.521006 0.000000 1.515097 2.370690 2.458234 2.634216 1.503098 0.000000 3.218914 6.209490 5.461268 1.555010 2.535372 3.860659 0.000000 3.909274 5.350736 5.021951 1.556939 2.539997 3.486146 2.562046 0.000000 4.089370 6.883038 5.672497 2.583980 3.175427 4.671820 1.548380 2.989538 0.000000 4.657285 6.129195 5.260335 2.589563 3.186194 4.375395 2.992527 1.549921 2.555160 0.000000 5.043972 7.227362 6.125134 3.015550 3.785720 5.207591 2.556035 2.556845 1.547823 1.547433 0.000000 2.547024 1.394618 1.252166 3.948827 2.597862 1.501923 5.124035 4.535382 5.651590 5.133310 6.093325 0.000000 4.857351 1.498122 2.768280 6.260036 5.019550 3.763918 7.541134 6.605426 8.055618 7.197385 8.343606 2.453071 0.000000 5.936569 2.426397 4.255994 7.250271 6.166446 4.780318 8.617363 7.543511 9.281290 8.303882 9.522386 3.722337 1.524438 0.000000 2.683591 4.847904 4.940201 1.109181 2.125979 2.679274 2.171986 2.182678 3.516337 3.526266 3.971907 4.146832 6.309513 7.112986 0.000000 2.169034 4.055235 2.685329 2.259187 1.098199 2.209892 2.922184 2.907027 3.003154 2.996449 3.549443 2.736442 5.099934 6.410370 3.114051 0.000000 2.202479 2.472089 3.369893 2.855014 2.256597 1.095735 4.204924 3.607390 5.245820 4.787686 5.687607 2.209212 3.969325 4.665904 2.486448 3.155823 0.000000 2.841188 6.226274 5.446833 2.186483 2.710184 3.872907 1.106398 3.515954 2.197148 3.994466 3.519222 5.126179 7.551664 8.632657 2.532187 3.142294 4.260499 0.000000 4.107732 6.996460 6.468125 2.174333 3.469781 4.665198 1.109249 2.849283 2.175647 3.405797 2.830279 6.021677 8.385002 9.361246 2.421471 3.963373 4.800623 1.780754 0.000000 4.690456 6.207402 6.082357 2.171140 3.470361 4.342763 2.843095 1.109084 3.400853 2.174331 2.829171 5.503174 7.511684 8.332841 2.426666 3.949472 4.258242 3.848315 2.681666 0.000000 4.068180 4.694570 4.687938 2.200358 2.732666 3.229817 3.524196 1.108183 3.996045 2.197022 3.519837 4.092024 5.890500 6.723737 2.558801 3.131424 3.212985 4.357803 3.859756 1.778742 0.000000 3.745244 6.448147 4.941181 2.889929 2.910586 4.377304 2.190837 3.412500 1.108748 2.842082 2.182090 5.125873 7.497832 8.819907 3.904690 2.411541 5.145409 2.513886 3.095131 4.090539 4.242637 0.000000 4.866801 7.886604 6.609658 3.533304 4.160126 5.636981 2.184495 3.992406 1.106978 3.515711 2.191940 6.634007 9.059334 10.298766 4.334319 3.990394 6.198211 2.535128 2.484119 4.224717 5.042195 1.773410 0.000000 5.670114 6.743518 6.003492 3.536707 4.173753 5.214778 3.991452 2.184135 3.515650 1.107213 2.191525 5.873017 7.731264 8.761451 4.342939 3.983993 5.527273 5.038038 4.223455 2.478694 2.529758 3.852633 4.357605 0.000000 4.395238 5.600470 4.443500 2.903480 2.932162 4.051858 3.424385 2.193950 2.846567 1.108837 2.181979 4.525226 6.523794 7.736144 3.922141 2.411352 4.661671 4.249459 4.102383 3.095402 2.517198 2.685074 3.853599 1.774057 0.000000 5.698744 7.937748 7.053094 3.406407 4.493277 5.861132 2.828783 2.832257 2.179899 2.179659 1.110277 6.888232 9.131629 10.221375 4.155502 4.459455 6.176991 3.841544 2.650503 2.652347 3.842773 3.092936 2.500932 2.497040 3.092553 0.000000 5.822826 7.894666 6.555435 4.027929 4.574055 5.998248 3.517781 3.517460 2.193317 2.190941 1.107096 6.709049 8.890788 10.141129 5.033997 4.109907 6.582116 4.364202 3.836330 3.835099 4.362419 2.502557 2.536133 2.536146 2.497326 1.780468 0.000000 5.263449 2.120900 2.734476 6.359795 5.136464 4.092111 7.650806 6.485471 7.984911 6.887400 8.107993 2.719990 1.105235 2.201586 6.558970 5.038903 4.414400 7.785602 8.515067 7.432287 5.724598 7.393580 9.017117 7.315085 6.131681 8.935056 8.554415 0.000000 4.872422 2.119340 2.681332 6.629223 5.258427 4.071641 7.763652 7.150247 8.225097 7.658316 8.669969 2.687166 1.104830 2.201632 6.729447 5.243041 4.446433 7.641844 8.677761 8.105587 6.560274 7.562644 9.164880 8.287369 6.916156 9.520028 9.169535 1.789822 0.000000 6.884348 3.399129 4.900018 8.249290 7.107343 5.769400 9.597643 8.496999 10.177054 9.156660 10.392297 4.583889 2.164117 1.105243 8.169454 7.246701 5.735602 9.609720 10.377672 9.317630 7.661361 9.651225 11.194226 9.575570 8.516909 11.134449 10.945039 2.551136 2.552055 0.000000 5.866274 2.680080 4.661483 7.382064 6.331991 4.862140 8.698474 7.853082 9.502214 8.744180 9.878053 3.990397 2.177432 1.103246 7.113460 6.704650 4.630074 8.602453 9.405431 8.589610 7.100391 9.077160 10.476615 9.282738 8.245754 10.536020 10.568671 3.114710 2.548275 1.790476 0.000000 6.194801 2.681374 4.693667 7.140583 6.231071 4.879028 8.597578 7.252492 9.295248 8.077637 9.388796 4.013152 2.179173 1.103395 6.951386 6.546803 4.598252 8.730122 9.254896 7.956498 6.335702 8.937320 10.347776 8.426117 7.600274 10.010414 10.040077 2.551240 3.115870 1.790538 1.789993 0.000000 1.5933639 0.2699311 0.2602883 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6527 LenP2D= 21579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.97D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.393766342817 -654.507669515893 -0.113903173075 -654.601951307481 -0.094281791589 -653.874168431387 0.727782876095 -654.663102587900 -0.788934156514 -654.729770427326 -0.066667839425 -654.737725647270 -0.007955219944 -654.738142597653 -0.000416950384 -654.738177766194 -0.000035168540 -654.738183846132 -0.000006079938 -654.738346136249 -0.000162290118 -654.738346338575 -0.000000202326 -654.738346361357 -0.000000022782 -654.738346516033 -0.000000154676 -654.738346545163 -0.000000029130 -654.738346545646 -0.000000000483 -654.738346545792 -0.000000000146 -654.738346545807 -0.000000000015 -654.738346546 18 6.526438898086e+02 -3.405158315318e+03 1.159414670104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27853523e-01 1.55376219e+00 4.69474038e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004304092 -0.064823355 -0.030662964 0.013898039 0.012133396 0.008005225 -0.031489996 -0.020052834 -0.016536389 -0.003642199 0.003986382 0.000472102 0.034460078 0.028192637 0.025403041 0.000302420 0.017803397 0.014212059 0.001344753 -0.003414859 -0.002975094 -0.002078593 0.002349337 0.002276488 0.001558407 -0.000828013 -0.002135293 0.000022503 0.003637294 0.000793481 0.002383038 0.003430784 -0.003502329 0.013556045 0.002019026 0.011637141 -0.027145026 0.016175227 -0.009304738 0.007513246 0.003403733 0.003978302 -0.004112235 -0.005710175 0.003780823 -0.005801148 0.005486684 -0.011312906 0.001009600 -0.003017878 0.010395789 -0.002944847 -0.006711002 -0.000473772 0.005107098 -0.000919339 0.005436197 0.005283220 -0.000827234 0.005014423 -0.005901033 0.001638652 0.004607430 -0.005300655 0.000488445 -0.006208330 0.004943269 -0.003135463 -0.004303331 0.000246996 0.006933322 0.002605055 -0.005994109 0.001738233 -0.005317970 0.006481151 -0.000250040 0.004962636 0.002985429 0.005157515 -0.005140450 -0.002245535 -0.005611521 -0.005348367 -0.005223035 -0.006304857 0.000365383 -0.005710574 0.001504653 -0.002445001 -0.001317758 0.002063203 0.006137807 0.003507359 0.003464649 -0.004416448 0.064823355 0.011733594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.763230920665 -654.763301948879 -0.000071028214 -654.763393186041 -0.000091237162 -654.763392560126 0.000000625915 -654.763393664461 -0.000001104334 -654.763393755812 -0.000000091351 -654.763393847346 -0.000000091535 -654.763393853167 -0.000000005820 -654.763393853441 -0.000000000275 -654.763393853504 -0.000000000063 -654.763393853499 0.000000000005 -654.763393853 11 6.515509943724e+02 -3.348907846897e+03 1.132116767252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812227 -18.780404 -18.765413 -10.033112 -9.966733 -9.961473 -9.957405 -9.909788 -9.899882 -9.897193 -9.892076 -9.890495 -9.889433 -9.888659 -1.013042 -0.967580 -0.934272 -0.756343 -0.714785 -0.684161 -0.668271 -0.651110 -0.597327 -0.567745 -0.546006 -0.536448 -0.510525 -0.490466 -0.467389 -0.440110 -0.431187 -0.423342 -0.401228 -0.396438 -0.389022 -0.384599 -0.374506 -0.361214 -0.356120 -0.348015 -0.337520 -0.331047 -0.325822 -0.321441 -0.310143 -0.307371 -0.300123 -0.277792 -0.274301 -0.262473 -0.260360 -0.254468 -0.238738 -0.215143 -0.069051 0.031379 0.051318 0.070371 0.082741 0.085408 0.093437 0.100417 0.106676 0.108935 0.119445 0.128322 0.134128 0.138387 0.149635 0.158767 0.160435 0.166523 0.167846 0.177620 0.183726 0.184620 0.186318 0.192033 0.201186 0.205220 0.209360 0.215171 0.216326 0.230771 0.235997 0.242263 0.253010 0.263814 0.266652 0.273620 0.279094 0.280971 0.287756 0.300234 0.308817 0.319039 0.326349 0.334061 0.344537 0.354681 0.374729 0.380224 0.389440 0.396074 0.407069 0.421123 0.435867 0.452428 0.454048 0.470003 0.474280 0.487905 0.491728 0.502176 0.509050 0.521519 0.538878 0.565834 0.627140 0.652932 0.673107 0.703910 0.720626 0.736248 0.762278 0.773352 0.793592 0.827650 0.852490 0.856347 0.879755 0.889956 0.913243 0.928029 0.940042 0.958300 0.978560 1.011995 1.023413 1.033835 1.051557 1.061627 1.073235 1.078456 1.084254 1.101617 1.107711 1.127293 1.153090 1.172402 1.179361 1.211895 1.253123 1.256869 1.285536 1.366390 1.391246 1.417999 1.457367 1.628428 1.676424 1.738734 22.347882 22.461010 22.486111 22.534206 22.605000 22.608952 22.614860 22.652873 22.670569 22.678856 22.691317 41.494654 41.503205 41.544745 29.115634 29.117918 29.117088 15.956729 15.955229 15.959705 15.956179 15.957828 15.956569 15.958090 15.958444 15.957888 15.958641 15.958282 2.467516 2.329505 2.822423 1.323474 1.573297 1.498117 1.399642 1.800456 1.695403 1.567199 1.377561 1.330084 1.721963 1.208172 1.504551 1.161651 1.256513 1.331202 1.957195 1.091961 1.056512 1.417019 1.333510 1.441839 1.275786 1.496617 1.330469 1.147567 1.218897 1.388416 1.501603 1.984865 1.261387 1.612805 1.210791 2.204027 1.376529 1.496062 2.376184 2.342502 2.388244 2.129402 2.233869 2.038707 1.095035 1.184722 1.236193 1.180340 1.106119 1.165539 1.184523 1.241273 1.179703 1.264900 1.506058 1.119584 1.268152 1.390819 1.456065 1.436248 1.289706 1.184250 1.549002 1.532339 1.308207 1.539271 1.364878 1.399160 1.153046 1.390149 1.505855 1.448588 1.184238 1.341813 1.451719 1.398084 1.676445 1.201007 1.378148 1.444718 1.832590 1.430033 1.483552 1.357115 1.790940 1.817574 2.294559 1.636412 2.074567 1.988430 2.160420 2.376886 2.178996 2.757169 2.392349 2.298977 2.051103 2.051980 2.430659 2.233794 2.660343 2.053185 2.088839 1.826198 2.040949 2.009097 1.758554 2.167560 2.369953 1.891294 2.360634 2.531509 2.629780 2.740985 2.959323 2.985176 2.745853 2.804789 2.870311 2.817626 3.090395 2.917398 3.035379 2.892600 3.001357 2.949797 2.904663 2.529635 2.788846 2.726121 2.730140 2.724680 2.592678 2.720547 2.717036 2.750274 2.715596 2.716101 2.724593 2.789580 2.784538 2.734678 2.849744 2.886970 2.998908 5.047524 5.146888 5.385456 57.413810 57.417983 57.405281 57.409134 57.399812 57.406370 57.387676 57.389836 57.367304 57.387464 57.382705 105.849679 105.846986 105.840567 6.515509943724D+02 PT9014.700S 2017-07-22T20:44:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.242226 -0.228440 -0.195122 -0.056405 -0.123781 -0.243003 -0.459953 -0.443810 -0.429144 -0.433569 -0.390260 0.200044 -0.224975 -0.682285 0.205333 0.258878 0.254895 0.236444 0.204182 0.205713 0.211525 0.216669 0.208392 0.207127 0.211994 0.196167 0.206906 0.228128 0.226043 0.217682 0.229067 0.227787 0.00000 -9.96147 -9.95741 -9.90979 -9.89988 -9.89719 -9.89208 -9.89049 -9.88943 -9.88866 -1.01304 -0.96758 -0.93427 -0.75634 -0.71478 -0.68416 -0.66827 -0.65111 -0.59733 -0.56774 -0.54601 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1.10771 1.12729 1.15309 1.17240 1.17936 1.21189 1.25312 1.25687 1.28554 1.36639 1.39125 1.41800 1.45737 1.62843 1.67642 1.73873 22.34788 22.46101 22.48611 22.53421 22.60500 22.60895 22.61486 22.65287 22.67057 22.67886 22.69132 41.49465 41.50321 41.54475 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81223 -18.78040 -18.76541 -10.03311 -9.96673 -9.96147 -9.95741 -9.90979 -9.89988 -9.89719 -9.89208 -9.89049 -9.88943 -9.88866 -1.01304 -0.96758 -0.93427 -0.75634 -0.71478 -0.68416 -0.66827 -0.65111 -0.59733 -0.56774 -0.54601 -0.53645 -0.51052 -0.49047 -0.46739 -0.44011 -0.43119 -0.42334 -0.40123 -0.39644 -0.38902 -0.38460 -0.37451 -0.36121 -0.35612 -0.34802 -0.33752 -0.33105 -0.32582 -0.32144 -0.31014 -0.30737 -0.30012 -0.27779 -0.27430 -0.26247 -0.26036 -0.25447 -0.23874 -0.21514 -0.06905 0.03138 0.05132 0.07037 0.08274 0.08541 0.09344 0.10042 0.10668 0.10893 0.11944 0.12832 0.13413 0.13839 0.14963 0.15877 0.16043 0.16652 0.16785 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13277 0.85888 0.98064 0.97254 1.05029 0.93280 1.31248 0.31401 0.28589 0.43707 1.13243 0.85923 0.95407 0.89951 1.02152 1.20169 1.18401 0.21111 0.41657 0.38925 1.13254 0.85914 0.97889 0.85134 1.26095 1.06212 1.04991 0.44254 0.38590 0.20958 1.17432 0.81408 0.72434 0.59664 0.86163 0.87194 0.89137 0.01032 0.03076 0.08977 1.17446 0.81390 0.76642 0.54205 0.85957 0.72837 0.96312 0.00690 0.08681 0.16270 1.17436 0.81396 0.75674 0.61272 0.89461 0.74680 0.94875 0.05702 0.08636 0.18735 1.17430 0.81422 0.72148 0.65160 0.87971 0.89695 0.87890 0.12683 0.17891 0.11829 1.17430 0.81423 0.72114 0.65022 0.90463 0.86332 0.88451 0.17905 0.09864 0.14218 1.17429 0.81428 0.72222 0.62794 0.90239 0.87289 0.88070 0.18729 0.09150 0.14724 1.17430 0.81428 0.72235 0.62818 0.88166 0.89510 0.87775 0.13860 0.15714 0.12951 1.17431 0.81428 0.72331 0.62413 0.87946 0.85918 0.91304 0.14209 0.06656 0.18262 1.17463 0.81399 0.80852 0.21820 0.83023 0.75906 0.85754 0.05054 0.14695 0.05690 1.17444 0.81422 0.75101 0.60289 0.75735 0.92425 0.89205 0.05188 0.16763 0.09449 1.17421 0.81437 0.72610 0.68261 0.89457 0.93272 0.89425 0.16603 0.22345 0.16260 0.51610 0.27872 0.51413 0.20587 0.51129 0.23851 0.51287 0.25927 0.51388 0.28633 0.51332 0.28535 0.51442 0.28054 0.51550 0.26746 0.51486 0.28128 0.51497 0.28244 0.51539 0.27264 0.51351 0.29771 0.51528 0.28064 0.51293 0.25850 0.51222 0.25287 0.50701 0.27956 0.50843 0.25825 0.50870 0.26174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277364 -0.269401 -0.232939 -0.065150 -0.104311 -0.278661 -0.441182 -0.432216 -0.420744 -0.418854 -0.378995 0.283446 -0.230207 -0.670917 0.205181 0.280003 0.250198 0.227856 0.199786 0.201334 0.205037 0.217043 0.203858 0.202582 0.211974 0.188788 0.204077 0.228572 0.234902 0.213425 0.233322 0.229557 0.00000 1.10517683e-02 9.91463606e-01 7.49344318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0281 2.5200 1.9046 3.1590 -67.9191 -86.8918 -88.5492 -5.5401 -1.4576 -0.2314 13.2010 -5.7718 -7.4292 -5.5401 -1.4576 -0.2314 -101.1411 -58.3284 31.8353 -18.1739 -1.2207 4.9797 1.6609 -26.3785 6.2405 1.0133 -4303.6661 -721.9473 -447.9792 140.4446 131.4704 247.6359 -9.5037 73.5700 -8.9390 -856.0251 -870.8750 -193.5105 -9.4864 32.1832 95.7573 0 -654.7633939 5.651E-9 1.114E-5 9.8145907,-4.291186,-5.5234046,-4.1189567,-1.0836918,-0.1720688 C01 [X(C11H18O3)] 0.0110518 0.9914636 0.7493443 @ -0.000011640 -0.000026842 0.000011326 0.000033683 0.000001265 -0.000035719 0.000004313 -0.000009727 0.000026471 0.000010766 -0.000014916 0.000012241 -0.000002719 0.000018066 -0.000007009 0.000013795 0.000025650 0.000000973 -0.000011900 0.000007981 0.000013966 -0.000000994 0.000007914 -0.000006347 0.000008167 -0.000008433 0.000005004 0.000003395 -0.000004647 -0.000004379 -0.000005572 -0.000009851 -0.000005880 -0.000055732 0.000007208 0.000004296 0.000004655 0.000002262 -0.000006307 -0.000003427 0.000009512 -0.000001661 -0.000002399 0.000010174 0.000004519 0.000001423 -0.000003684 0.000004966 0.000006027 0.000003416 0.000003028 -0.000002595 -0.000001691 0.000012040 -0.000000132 0.000000979 0.000005302 0.000002727 0.000002782 -0.000004721 0.000002540 0.000002794 -0.000006299 -0.000002073 -0.000011713 0.000004667 -0.000000919 -0.000009861 0.000006892 -0.000000132 -0.000003201 -0.000010469 -0.000000436 -0.000007047 -0.000006532 -0.000001024 -0.000004238 -0.000002712 -0.000000560 -0.000013916 -0.000005189 0.000002061 -0.000001241 -0.000004091 0.000000182 0.000000317 0.000001284 0.000005229 0.000005138 -0.000005298 0.000002331 0.000011736 0.000001858 0.000000962 0.000013815 -0.000006219 180.11589999999995 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000148747 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6692.inp" -scrdir="/scratch/" chk=000148747-Freq.chk nprocshared=4 mem=3GB #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 000148747 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000072 0.083925 0.030424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.4766981330 176 408 176 54 54 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583217 0.000000 3.067702 2.338304 0.000000 2.575055 4.891927 4.497748 0.000000 1.512051 3.746829 3.024015 1.521006 0.000000 1.515097 2.370690 2.458233 2.634216 1.503098 0.000000 3.218915 6.209490 5.461268 1.555010 2.535373 3.860660 0.000000 3.909274 5.350736 5.021950 1.556939 2.539997 3.486146 2.562047 0.000000 4.089370 6.883038 5.672497 2.583980 3.175428 4.671820 1.548381 2.989539 0.000000 4.657285 6.129195 5.260334 2.589563 3.186194 4.375395 2.992527 1.549921 2.555160 0.000000 5.043972 7.227361 6.125133 3.015550 3.785719 5.207591 2.556035 2.556845 1.547822 1.547433 0.000000 2.547024 1.394618 1.252166 3.948828 2.597863 1.501923 5.124035 4.535382 5.651590 5.133309 6.093325 0.000000 4.857350 1.498122 2.768279 6.260036 5.019549 3.763917 7.541133 6.605425 8.055618 7.197384 8.343606 2.453070 0.000000 5.936569 2.426397 4.255994 7.250272 6.166446 4.780319 8.617364 7.543511 9.281290 8.303883 9.522387 3.722338 1.524440 0.000000 2.683591 4.847903 4.940200 1.109181 2.125979 2.679274 2.171987 2.182678 3.516338 3.526266 3.971906 4.146832 6.309512 7.112986 0.000000 2.169034 4.055235 2.685328 2.259187 1.098200 2.209893 2.922185 2.907027 3.003155 2.996449 3.549443 2.736442 5.099933 6.410370 3.114052 0.000000 2.202479 2.472089 3.369893 2.855015 2.256597 1.095735 4.204924 3.607390 5.245820 4.787686 5.687607 2.209213 3.969325 4.665905 2.486447 3.155823 0.000000 2.841188 6.226274 5.446832 2.186483 2.710184 3.872908 1.106398 3.515954 2.197148 3.994466 3.519221 5.126180 7.551664 8.632657 2.532188 3.142294 4.260499 0.000000 4.107731 6.996460 6.468125 2.174333 3.469781 4.665198 1.109249 2.849284 2.175648 3.405798 2.830279 6.021677 8.385001 9.361246 2.421471 3.963374 4.800622 1.780754 0.000000 4.690456 6.207402 6.082357 2.171140 3.470361 4.342763 2.843095 1.109084 3.400853 2.174331 2.829171 5.503175 7.511684 8.332842 2.426666 3.949472 4.258242 3.848315 2.681666 0.000000 4.068181 4.694570 4.687938 2.200358 2.732666 3.229818 3.524196 1.108183 3.996045 2.197022 3.519836 4.092025 5.890500 6.723738 2.558801 3.131424 3.212986 4.357803 3.859756 1.778741 0.000000 3.745244 6.448147 4.941181 2.889929 2.910587 4.377305 2.190837 3.412500 1.108748 2.842082 2.182089 5.125873 7.497832 8.819908 3.904691 2.411541 5.145409 2.513886 3.095131 4.090539 4.242637 0.000000 4.866802 7.886604 6.609658 3.533305 4.160127 5.636981 2.184495 3.992407 1.106978 3.515711 2.191940 6.634008 9.059334 10.298767 4.334320 3.990395 6.198211 2.535128 2.484120 4.224717 5.042195 1.773410 0.000000 5.670114 6.743518 6.003492 3.536707 4.173753 5.214779 3.991453 2.184135 3.515650 1.107213 2.191526 5.873018 7.731264 8.761452 4.342939 3.983994 5.527274 5.038039 4.223456 2.478694 2.529758 3.852633 4.357605 0.000000 4.395238 5.600470 4.443500 2.903480 2.932162 4.051858 3.424384 2.193949 2.846566 1.108836 2.181978 4.525226 6.523794 7.736145 3.922140 2.411352 4.661670 4.249458 4.102383 3.095402 2.517198 2.685074 3.853599 1.774057 0.000000 5.698744 7.937748 7.053093 3.406406 4.493278 5.861133 2.828783 2.832258 2.179899 2.179660 1.110277 6.888232 9.131628 10.221376 4.155502 4.459456 6.176991 3.841544 2.650503 2.652347 3.842773 3.092936 2.500932 2.497041 3.092553 0.000000 5.822826 7.894666 6.555435 4.027928 4.574056 5.998249 3.517781 3.517460 2.193317 2.190941 1.107096 6.709049 8.890788 10.141130 5.033997 4.109907 6.582116 4.364201 3.836330 3.835098 4.362419 2.502557 2.536132 2.536146 2.497326 1.780468 0.000000 5.263449 2.120899 2.734475 6.359795 5.136464 4.092110 7.650806 6.485470 7.984911 6.887399 8.107992 2.719989 1.105236 2.201586 6.558969 5.038902 4.414400 7.785601 8.515067 7.432287 5.724597 7.393580 9.017117 7.315085 6.131681 8.935056 8.554415 0.000000 4.872422 2.119341 2.681333 6.629224 5.258427 4.071641 7.763653 7.150247 8.225098 7.658316 8.669969 2.687166 1.104830 2.201632 6.729447 5.243041 4.446433 7.641845 8.677761 8.105587 6.560274 7.562645 9.164881 8.287369 6.916156 9.520028 9.169536 1.789822 0.000000 6.884348 3.399130 4.900018 8.249291 7.107343 5.769400 9.597644 8.496999 10.177054 9.156660 10.392296 4.583889 2.164118 1.105243 8.169453 7.246701 5.735602 9.609721 10.377672 9.317631 7.661362 9.651225 11.194226 9.575570 8.516909 11.134450 10.945039 2.551137 2.552055 0.000000 5.866273 2.680080 4.661482 7.382064 6.331990 4.862139 8.698474 7.853081 9.502214 8.744180 9.878052 3.990397 2.177432 1.103245 7.113460 6.704649 4.630074 8.602453 9.405431 8.589610 7.100391 9.077160 10.476615 9.282738 8.245754 10.536020 10.568671 3.114710 2.548275 1.790476 0.000000 6.194801 2.681374 4.693667 7.140583 6.231071 4.879029 8.597578 7.252491 9.295249 8.077637 9.388796 4.013152 2.179174 1.103395 6.951386 6.546803 4.598252 8.730123 9.254896 7.956498 6.335702 8.937321 10.347776 8.426117 7.600274 10.010415 10.040078 2.551241 3.115870 1.790539 1.789993 0.000000 C11H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,11,9,10,7,8,4,5,6,12,3,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:32OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1s5;s4;s4;s7;s8;s9s10;s2s3s6;s2;s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5933639 0.2699311 0.2602883 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= 7260 NPrTT= 36394 LenC2= 6527 LenP2D= 21579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.97D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.439594682921 -654.540765312943 -0.101170630022 -654.604492180917 -0.063726867974 -654.028215019492 0.576277161425 -654.712993349693 -0.684778330201 -654.747514373113 -0.034521023421 -654.762508789216 -0.014994416102 -654.763218170178 -0.000709380962 -654.763239426799 -0.000021256621 -654.763245984131 -0.000006557332 -654.763360257826 -0.000114273695 -654.763360475453 -0.000000217628 -654.763360398856 0.000000076597 -654.763360536617 -0.000000137761 -654.763360552330 -0.000000015713 -654.763360552963 -0.000000000633 -654.763360553084 -0.000000000121 -654.763360553110 -0.000000000025 -654.763360553 18 6.515512225097e+02 -3.348907976085e+03 1.132116694890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.44D+02 4.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 5.56D+01 2.40D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 1.80D-01 4.86D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 8.08D-05 1.12D-03. 49 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 5.95D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 6.33D-13 1.30D-07. 1 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 3.13D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.682 5.555 107.232 -4.619 0.519 108.154 218.731 10.650 180.056 -9.862 0.363 202.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.900S 2017-07-22T20:50:36.000+02:00 -18.81223 -18.78041 -18.76542 -10.03312 -9.96674 -9.96147 -9.95741 -9.90979 -9.89988 -9.89719 -9.89207 -9.89048 -9.88942 -9.88864 -1.01305 -0.96759 -0.93428 -0.75633 -0.71478 -0.68416 -0.66827 -0.65111 -0.59733 -0.56775 -0.54600 -0.53645 -0.51053 -0.49047 -0.46739 -0.44011 -0.43118 -0.42333 -0.40123 -0.39643 -0.38902 -0.38460 -0.37450 -0.36122 -0.35612 -0.34802 -0.33752 -0.33105 -0.32583 -0.32144 -0.31015 -0.30737 -0.30012 -0.27779 -0.27430 -0.26248 -0.26036 -0.25447 -0.23874 -0.21515 -0.06906 0.03137 0.05131 0.07036 0.08274 0.08540 0.09343 0.10042 0.10668 0.10894 0.11945 0.12832 0.13413 0.13839 0.14963 0.15877 0.16043 0.16652 0.16784 0.17763 0.18373 0.18462 0.18632 0.19203 0.20119 0.20522 0.20936 0.21517 0.21633 0.23077 0.23600 0.24226 0.25296 0.26379 0.26665 0.27362 0.27909 0.28098 0.28775 0.30024 0.30882 0.31905 0.32636 0.33409 0.34453 0.35468 0.37473 0.38025 0.38943 0.39606 0.40704 0.42112 0.43587 0.45243 0.45404 0.46997 0.47429 0.48790 0.49172 0.50219 0.50903 0.52151 0.53888 0.56580 0.62717 0.65294 0.67310 0.70389 0.72061 0.73622 0.76227 0.77334 0.79362 0.82761 0.85253 0.85634 0.87977 0.88994 0.91324 0.92802 0.94004 0.95829 0.97855 1.01199 1.02340 1.03383 1.05156 1.06163 1.07323 1.07845 1.08425 1.10162 1.10771 1.12730 1.15308 1.17242 1.17936 1.21189 1.25311 1.25687 1.28551 1.36639 1.39122 1.41798 1.45732 1.62843 1.67642 1.73872 22.34788 22.46101 22.48612 22.53421 22.60500 22.60896 22.61487 22.65287 22.67058 22.67887 22.69132 41.49465 41.50320 41.54474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277335 -0.269344 -0.232884 -0.064985 -0.104494 -0.278798 -0.441272 -0.432150 -0.420612 -0.419038 -0.378875 0.283324 -0.230106 -0.670921 0.205203 0.280078 0.250243 0.227842 0.199762 0.201328 0.205050 0.217030 0.203825 0.202590 0.212003 0.188745 0.204064 0.228557 0.234877 0.213419 0.233321 0.229553 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 O C C C C C C C C C C C -0.277335 -0.269344 -0.232884 0.140218 0.175584 -0.028555 -0.013668 -0.025772 0.000243 -0.004445 0.013935 0.283324 0.233327 0.005373 0.00000 1.53459258e-01 1.01506813e+00 -7.00614765e-01 1.62682457e+02 5.55523442e+00 1.07231912e+02 -4.61881921e+00 5.19167672e-01 1.08153806e+02 -37.8923 -7.9466 -0.0003 0.0003 0.0008 5.2650 11.2926 32.1274 51.1035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.7825 27.5541 51.0586 72.8416 82.9647 114.4588 148.2376 186.4127 228.6708 236.8667 258.6275 291.1874 305.5516 337.3749 375.3120 393.4652 418.7939 470.3938 502.8540 595.8299 672.8563 711.1999 763.1819 783.6242 795.9401 797.4711 812.8859 829.8489 835.9002 861.2322 868.1185 926.4159 936.4012 983.3812 1006.1281 1023.9168 1043.6416 1049.6370 1064.1766 1091.4304 1096.9755 1112.9435 1115.4009 1135.1640 1138.0791 1148.7673 1165.2110 1221.4739 1238.7740 1249.0576 1260.5817 1270.1547 1275.1669 1290.0504 1328.7166 1331.7470 1338.8275 1345.4620 1351.1050 1353.4275 1366.0835 1400.9008 1424.3124 1460.7500 1463.3405 1464.7001 1472.9973 1473.9015 1476.7540 1486.0700 1487.3224 1638.2845 2964.4980 2966.2051 2972.0346 2974.5874 2975.2865 2991.9727 2996.6264 3010.9433 3023.0668 3029.0478 3032.8080 3039.0754 3046.2693 3070.1570 3093.3240 3103.9486 3108.7001 3132.0233 3.6121 3.2211 3.3425 3.8354 3.7376 3.4173 3.1027 2.5307 2.6497 1.8853 2.1106 3.5110 2.5051 4.1883 2.2596 3.0029 3.2763 2.2029 3.4682 2.4228 5.4373 6.8296 6.4157 1.4654 2.3195 1.3413 3.0916 3.4247 2.2023 2.3803 2.5503 1.8824 2.3329 1.9575 2.4981 2.3531 1.6573 1.6068 1.3785 1.4247 1.4634 1.9605 1.1722 1.6420 2.3463 1.7111 2.3992 1.7051 1.3249 1.1349 1.3062 1.2218 1.3015 1.4900 1.3658 1.4077 1.4187 1.4329 1.4291 1.4176 1.5291 1.2665 2.5516 1.0906 1.0400 1.0896 1.0621 1.0860 1.0865 1.0674 1.0913 10.8588 1.0636 1.0642 1.0642 1.0619 1.0639 1.0802 1.0359 1.0581 1.0990 1.0960 1.0989 1.1014 1.1028 1.1066 1.0985 1.0893 1.1027 1.0899 0.0010 0.0014 0.0051 0.0120 0.0152 0.0264 0.0402 0.0518 0.0816 0.0623 0.0832 0.1754 0.1378 0.2809 0.1875 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