Gaussian 09 GINC-KIMIK2131 CBGUSER 000074361 EM64L-G09RevD.01 6-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000074361.chk nprocshared=8 mem=31GB #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 000074361 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 16 16 16 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 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 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 1.0078250 1.0078250 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 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 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 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 5 10 5 11 8 33 5 6 14 15 16 7 17 18 9 19 20 10 11 21 12 22 23 24 25 26 27 13 28 29 30 31 32 1.4285 1.4287 1.4285 1.4287 1.4275 0.9725 1.5192 1.5285 1.0978 1.0969 1.0985 1.5304 1.0965 1.0969 1.5303 1.0966 1.0967 1.5245 1.5253 1.0949 1.5302 1.0971 1.0971 1.0947 1.0961 1.096 1.0946 1.5207 1.0965 1.0965 1.0942 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 5 5 8 5 5 5 6 6 14 1 1 1 2 2 4 4 4 4 7 7 17 6 6 6 9 9 19 3 3 3 10 10 11 7 7 7 12 12 22 1 1 1 8 8 24 2 2 2 8 8 26 9 9 9 13 13 28 12 12 12 30 30 31 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 33 6 14 15 14 15 15 2 4 16 4 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 21 11 21 21 12 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 111.04 111.0363 107.589 111.4944 109.5601 109.655 109.2045 110.4597 106.3287 112.132 107.8133 109.886 107.8144 109.6256 109.5038 111.3296 110.3432 109.4562 108.9905 109.4708 107.1542 111.22 109.7299 109.6458 109.5771 109.3872 107.1925 108.0 109.0796 107.4353 111.1398 110.8449 110.2259 113.3487 109.3285 109.194 108.9406 109.0682 106.7488 110.5759 107.2412 108.7421 111.077 110.9784 108.1012 110.5254 108.8734 107.2081 111.1155 110.6771 108.3243 113.5542 109.3203 109.3081 108.8622 108.7534 106.8228 110.3593 110.8634 110.875 108.1879 108.1675 108.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 11 11 11 5 5 5 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 10 10 10 5 5 5 11 11 11 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 16 8 24 25 1 4 16 8 26 27 10 11 21 1 2 16 1 2 16 1 2 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 61.6643 -179.8079 -60.5234 -55.1435 -176.3886 66.9429 -61.7227 179.7502 60.6132 55.2174 -67.0936 175.9249 -61.5419 177.5522 58.076 59.3687 -179.3731 -60.1586 -61.6352 59.6231 178.8376 -177.977 -56.7188 62.4957 178.6492 -60.1958 57.488 -60.1397 61.0153 178.6991 56.4574 177.6125 -64.7037 -178.45 60.1429 -57.3381 59.6075 -61.7996 -179.2806 -57.2974 -178.7044 63.8145 179.0138 57.2737 -59.1797 -59.4899 178.7699 62.3165 57.7504 -63.9897 179.5569 -69.6304 49.3147 169.6054 49.9825 168.9276 -70.7817 172.929 -68.1259 52.1648 68.9551 -170.0576 -49.6615 -50.0123 70.9749 -168.6289 -173.3141 -52.3269 68.0693 178.9371 -59.2896 57.3125 -59.1061 62.6672 179.2693 57.0603 178.8337 -64.5642 179.9816 60.1317 -60.1867 57.9536 -61.8963 177.7853 -58.085 -177.9349 61.7467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6178 LenP2D= 20231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.59D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00351 0.00366 0.00371 0.00389 0.00492 0.00585 0.00797 0.01161 0.02274 0.03466 0.03472 0.03538 0.03559 0.03607 0.03922 0.04382 0.04812 0.04820 0.04849 0.04871 0.04894 0.05042 0.05413 0.05541 0.05612 0.05721 0.06008 0.06130 0.06982 0.07073 0.08309 0.08430 0.08433 0.08447 0.08454 0.10059 0.10346 0.11453 0.11509 0.12031 0.12179 0.12263 0.12273 0.12288 0.12298 0.13626 0.15982 0.16009 0.16032 0.16281 0.18362 0.19419 0.21589 0.21823 0.21888 0.21906 0.21938 0.22286 0.23518 0.27270 0.29386 0.29388 0.29399 0.29600 0.30093 0.30395 0.31002 0.32431 0.33849 0.33939 0.34002 0.34006 0.34029 0.34037 0.34052 0.34059 0.34069 0.34074 0.34123 0.34208 0.34272 0.34277 0.34289 0.34305 0.34332 0.34534 0.35283 0.38926 0.41931 0.42524 0.49325 0.54417 RFO step: Lambda=-4.10817507D-08. 1 2 3 0.00231215 0.00000332 0.00000000 0.00000276 0.00000007 0.00000007 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 A63 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 2.77643 2.79926 2.77495 2.80127 2.76926 1.87728 2.87555 2.91885 2.09065 2.09097 2.11454 2.91935 2.09127 2.09866 2.91995 2.09763 2.09851 2.91747 2.91804 2.08746 2.92130 2.09829 2.09777 2.07939 2.10212 2.10207 2.07929 2.91778 2.09637 2.09615 2.08938 2.09105 2.09096 1.92864 1.92800 1.86357 1.97265 1.88301 1.87807 1.92605 1.92807 1.87237 1.92901 1.89567 1.88841 1.88971 1.89276 1.96860 1.96228 1.90309 1.91221 1.91823 1.90455 1.86072 1.97486 1.90686 1.91016 1.90686 1.90678 1.85444 1.93451 1.93589 1.83400 1.90585 1.92659 1.92640 1.97674 1.90892 1.90810 1.90534 1.90658 1.85414 1.91307 1.84185 1.91736 1.93464 1.93428 1.92051 1.91683 1.91544 1.84212 1.93259 1.93428 1.92055 1.97241 1.90502 1.90492 1.91186 1.91171 1.85416 1.94659 1.93741 1.93704 1.88108 1.88112 1.87779 1.08003 -3.13244 -0.98999 -1.02698 -3.11114 1.10236 -1.07472 3.13413 0.99265 1.01979 -1.10865 3.10563 1.05886 -1.06131 3.14012 1.13671 -3.05115 -0.95651 -0.99777 1.09756 -3.09099 -3.01291 -0.91759 1.17705 -3.13935 -1.00744 1.02292 -1.02913 1.10277 3.13314 1.03851 -3.11277 -1.08241 -3.13811 1.01654 -1.00728 1.02177 -1.10676 -3.13058 -1.01283 -3.14137 1.11800 3.13871 1.00934 -1.01412 -1.01594 3.13788 1.11442 1.00599 -1.12338 3.13635 -1.16985 0.85634 2.99414 0.96788 2.99408 -1.15131 3.08867 -1.16832 0.96948 1.17149 -2.99351 -0.85708 -0.96542 1.15276 -2.99399 -3.08632 -0.96813 1.16830 3.14111 -1.01012 1.00942 -1.01071 1.12124 3.14078 1.00990 -3.14133 -1.12179 3.14144 1.04348 -1.04397 1.01332 -1.08464 3.11110 -1.01387 -3.11183 1.08391 0.00007 0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 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 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -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 0.00021 0.00000 -0.00007 0.00000 -0.00001 0.00005 -0.00003 -0.00006 -0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 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-0.00117 -0.00126 -0.00105 -0.00180 -0.00169 -0.00180 -0.00175 -0.00163 -0.00174 -0.00181 -0.00170 -0.00181 -0.00126 -0.00131 -0.00128 -0.00133 -0.00139 -0.00135 -0.00125 -0.00130 -0.00127 -0.00108 -0.00108 -0.00108 -0.00099 -0.00099 -0.00099 -0.00103 -0.00103 -0.00103 0.00040 0.00031 0.00057 0.00031 0.00022 0.00048 0.00019 0.00009 0.00036 -0.00004 -0.00014 -0.00023 0.00018 0.00007 -0.00002 -0.00003 -0.00013 -0.00022 -0.00023 -0.00025 -0.00024 -0.00021 -0.00023 -0.00022 -0.00023 -0.00025 -0.00024 -0.00013 -0.00013 -0.00012 -0.00011 -0.00012 -0.00010 -0.00012 -0.00013 -0.00011 2.77671 2.79938 2.77487 2.80129 2.76924 1.87731 2.87551 2.91879 2.09064 2.09100 2.11449 2.91932 2.09126 2.09866 2.91994 2.09763 2.09852 2.91757 2.91805 2.08749 2.92130 2.09828 2.09776 2.07937 2.10208 2.10205 2.07931 2.91776 2.09636 2.09614 2.08938 2.09104 2.09096 1.92845 1.92804 1.86365 1.97279 1.88294 1.87802 1.92611 1.92805 1.87230 1.92893 1.89567 1.88827 1.88971 1.89288 1.96870 1.96226 1.90311 1.91223 1.91832 1.90454 1.86061 1.97490 1.90691 1.91011 1.90686 1.90678 1.85441 1.93434 1.93592 1.83411 1.90582 1.92689 1.92616 1.97675 1.90893 1.90810 1.90533 1.90657 1.85413 1.91280 1.84186 1.91732 1.93474 1.93437 1.92061 1.91706 1.91535 1.84213 1.93236 1.93434 1.92057 1.97240 1.90502 1.90492 1.91185 1.91172 1.85417 1.94661 1.93738 1.93705 1.88108 1.88112 1.87779 1.08055 -3.13196 -0.98948 -1.02765 -3.11179 1.10160 -1.07455 3.13434 0.99267 1.01936 -1.10889 3.10541 1.05759 -1.06246 3.13918 1.13551 -3.05244 -0.95759 -0.99909 1.09615 -3.09219 -3.01409 -0.91885 1.17599 -3.14115 -1.00914 1.02113 -1.03088 1.10114 3.13140 1.03669 -3.11448 -1.08422 -3.13937 1.01523 -1.00856 1.02044 -1.10815 -3.13194 -1.01408 3.14052 1.11673 3.13763 1.00826 -1.01520 -1.01693 3.13688 1.11342 1.00496 -1.12441 3.13532 -1.16946 0.85665 2.99471 0.96819 2.99430 -1.15083 3.08885 -1.16823 0.96983 1.17146 -2.99365 -0.85730 -0.96524 1.15283 -2.99401 -3.08634 -0.96827 1.16808 3.14088 -1.01037 1.00918 -1.01092 1.12101 3.14056 1.00967 -3.14158 -1.12203 3.14131 1.04334 -1.04409 1.01321 -1.08476 3.11100 -1.01399 -3.11196 1.08380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.009777 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 5 10 5 11 8 33 5 6 14 15 16 7 17 18 9 19 20 10 11 21 12 22 23 24 25 26 27 13 28 29 30 31 32 1.4692 1.4813 1.4684 1.4824 1.4654 0.9934 1.5217 1.5446 1.1063 1.1065 1.119 1.5449 1.1067 1.1106 1.5452 1.11 1.1105 1.5439 1.5442 1.1046 1.5459 1.1104 1.1101 1.1004 1.1124 1.1124 1.1003 1.544 1.1093 1.1092 1.1057 1.1065 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 5 5 8 5 5 5 6 6 14 1 1 1 2 2 4 4 4 4 7 7 17 6 6 6 9 9 19 3 3 3 10 10 11 7 7 7 12 12 22 1 1 1 8 8 24 2 2 2 8 8 26 9 9 9 13 13 28 12 12 12 30 30 31 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 33 6 14 15 14 15 15 2 4 16 4 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 21 11 21 21 12 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 110.5029 110.4664 106.7745 113.0244 107.8883 107.6057 110.3543 110.4705 107.279 110.5239 108.614 108.1982 108.2726 108.4474 112.7924 112.4306 109.039 109.5616 109.9066 109.1224 106.6113 113.151 109.255 109.4444 109.255 109.2505 106.2518 110.8395 110.9181 105.0806 109.197 110.3855 110.3748 113.2591 109.3731 109.3263 109.1681 109.2388 106.2344 109.611 105.5302 109.8564 110.8465 110.826 110.0373 109.8261 109.7467 105.5458 110.7294 110.8259 110.0393 113.0105 109.1497 109.1437 109.5414 109.533 106.2357 111.5315 111.0051 110.9842 107.7778 107.7804 107.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 11 11 11 5 5 5 33 33 33 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 10 10 10 5 5 5 11 11 11 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 16 8 24 25 1 4 16 8 26 27 10 11 21 1 2 16 1 2 16 1 2 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 61.8813 -179.4754 -56.722 -58.8418 -178.2552 63.1605 -61.5767 179.5724 56.8747 58.4294 -63.5212 177.9396 60.6681 -60.8087 179.9156 65.1286 -174.8181 -54.8042 -57.1677 62.8856 -177.1005 -172.6273 -52.574 67.4399 -179.8714 -57.7223 58.6093 -58.9649 63.1842 179.5158 59.5021 -178.3489 -62.0173 -179.8004 58.2435 -57.713 58.5433 -63.4128 -179.3693 -58.0308 180.013 64.0565 179.8347 57.831 -58.1048 -58.2092 179.7871 63.8513 57.639 -64.3647 179.6995 -67.0276 49.0648 171.5518 55.4556 171.5481 -65.9649 176.9677 -66.9399 55.5471 67.1217 -171.5153 -49.1068 -55.3145 66.0485 -171.543 -176.833 -55.47 66.9385 179.9723 -57.8758 57.8354 -57.9096 64.2423 179.9535 57.863 -179.9852 -64.2739 179.9913 59.7867 -59.8151 58.0592 -62.1454 178.2528 -58.0902 -178.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370414 0.000000 2.908274 2.920298 0.000000 2.382517 2.382504 4.550840 0.000000 1.428528 1.428491 3.456352 1.519178 0.000000 2.869290 3.751263 5.564930 1.528502 2.519103 0.000000 4.283401 4.908113 6.805224 2.525922 3.877978 1.530435 0.000000 2.428240 2.428101 1.427541 4.186032 2.788718 5.118858 6.516049 0.000000 5.230387 6.233582 7.944522 3.885150 5.044370 2.525784 1.530336 7.588548 0.000000 1.428715 2.828904 2.388943 3.676567 2.355293 4.188541 5.659376 1.524515 6.519579 0.000000 2.829361 1.428671 2.405796 3.676480 2.355175 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4.550422 3.630340 6.073575 6.030713 7.160211 7.110617 2.584141 8.528794 8.572951 4.333672 3.855177 1.812974 0.000000 7.198403 7.622286 9.755885 5.261554 6.650471 4.247553 2.807406 9.445509 2.178424 8.591301 8.966609 1.109349 2.181860 5.462230 5.168989 6.832825 4.792654 4.435657 3.134165 2.575932 10.461849 2.532925 3.093816 9.066422 8.696756 9.091870 9.672093 0.000000 6.881750 7.654488 9.326809 5.264132 6.652724 4.248911 2.806950 9.228746 2.178262 8.319618 8.997232 1.109236 2.181668 5.168130 5.469607 7.050118 4.453882 4.780381 2.580427 3.126556 10.271345 3.093258 2.533906 8.608774 8.596803 9.294579 9.711672 1.774583 0.000000 8.889350 9.766903 11.564271 7.346054 8.640271 6.095700 4.779752 11.295892 3.540148 10.239798 11.044053 2.204439 1.105651 7.470393 7.472868 8.801745 6.277309 6.259301 4.938800 4.934657 12.281210 3.819239 3.820130 10.516145 10.324362 11.171247 11.834932 2.529727 2.529738 0.000000 8.123087 9.071584 10.975253 6.712062 7.836289 5.314246 4.284240 10.500969 2.844140 9.361170 10.231969 2.198466 1.106534 7.080559 6.853692 7.794988 5.508007 5.194054 4.815415 4.472779 11.414460 2.617274 3.165981 9.688954 9.275158 10.206324 11.102079 2.548520 3.108372 1.787171 0.000000 7.842059 9.098645 10.593130 6.713910 7.838121 5.315274 4.283733 10.305149 2.844020 9.110937 10.258868 2.198168 1.106490 6.854540 7.084326 7.987315 5.214067 5.493228 4.472261 4.812738 11.239003 3.166003 2.617984 9.259474 9.181033 10.388370 11.136619 3.108318 2.547726 1.787164 1.785703 0.000000 2.599955 2.609288 0.993412 3.951766 3.121294 5.096411 6.198896 1.993651 7.451954 2.634056 2.636815 8.642615 9.918516 3.547141 4.582877 3.993956 4.893004 5.702416 5.958517 6.627740 2.868964 7.877050 7.325710 2.891998 3.675300 3.677148 2.895906 8.951284 8.471201 10.770541 10.279895 9.861863 0.000000 2.5129054 0.2163104 0.2099999 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= 165 165 165 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6145 LenP2D= 20086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.569354433954 -617.651116734671 -0.081762300717 -617.879217147754 -0.228100413084 -617.889228267477 -0.010011119722 -617.893679762598 -0.004451495122 -617.893711695719 -0.000031933120 -617.893719451428 -0.000007755709 -617.893734258277 -0.000014806849 -617.893734387962 -0.000000129685 -617.893734438455 -0.000000050493 -617.893734460681 -0.000000022226 -617.893734462432 -0.000000001751 -617.893734462465 -0.000000000033 -617.893734462471 -0.000000000006 -617.893734462 14 6.157538069578e+02 -3.126412086835e+03 1.051270927382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84404104e-01 -7.49897154e-01 1.12478490e+00 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 8 8 8 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 1 1 -0.015480426 -0.012349547 -0.013399950 -0.007024925 0.018560906 -0.013379662 0.006001840 0.018683482 -0.025865745 -0.000413290 -0.004842970 -0.002096285 -0.022874292 0.014106616 -0.009759639 -0.002025703 0.004404181 -0.004525244 -0.001281006 -0.005078413 0.006022881 0.005137126 -0.005271142 0.008933364 -0.003216739 0.002893290 -0.003187415 0.006705015 -0.004869112 0.012942302 0.013273379 -0.001370268 -0.001476976 0.002142723 0.000983801 -0.000884592 -0.002726186 -0.000886766 0.000429130 0.004392097 -0.000982099 -0.004883154 0.001199393 0.005230547 0.003891041 0.003579594 -0.001840044 0.015971918 0.003291464 -0.005157383 -0.000880663 -0.001395861 -0.000719846 0.008669986 0.000543610 0.000573741 -0.007860594 -0.001357820 0.008252695 0.001130379 0.006905916 -0.001724733 0.014344555 0.000215480 -0.000652151 0.008301131 0.001313312 -0.008032126 -0.001389347 0.000188832 -0.005519859 -0.002515092 0.001830987 -0.001045529 0.013239353 0.003195366 -0.002846562 0.012241890 0.003061367 0.001445541 -0.003247120 -0.000103652 0.008311079 0.001059215 0.001241787 0.001520154 -0.008134318 -0.007662022 0.000914458 -0.001700262 -0.001455209 -0.001080633 0.007486155 -0.000142673 -0.007494171 -0.001327883 0.002940513 -0.014117137 -0.008149358 0.025865745 0.007620909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.916058405653 -617.916092606820 -0.000034201167 -617.916092621677 -0.000000014857 -617.916092641116 -0.000000019439 -617.916092647865 -0.000000006748 -617.916092648140 -0.000000000276 -617.916092648157 -0.000000000016 -617.916092648165 -0.000000000008 -617.916092648 8 6.148263732092e+02 -3.097637574597e+03 1.037294366439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.776169 -18.775773 -18.756090 -9.998089 -9.960887 -9.953061 -9.952687 -9.894917 -9.889105 -9.886321 -9.886214 -9.884343 -9.877684 -0.980050 -0.924817 -0.913966 -0.735987 -0.716269 -0.690035 -0.650729 -0.623679 -0.601152 -0.556885 -0.526207 -0.519422 -0.509696 -0.468324 -0.452935 -0.441265 -0.419861 -0.417321 -0.411379 -0.394350 -0.381872 -0.374753 -0.364134 -0.357337 -0.343410 -0.337779 -0.328593 -0.309473 -0.303737 -0.296777 -0.282322 -0.279305 -0.276841 -0.273836 -0.271250 -0.264640 -0.241329 -0.232923 -0.205999 0.037352 0.045377 0.076288 0.085258 0.090083 0.097595 0.099536 0.104916 0.113904 0.117674 0.125736 0.130098 0.142794 0.148179 0.154052 0.156665 0.159115 0.162780 0.169834 0.180993 0.183070 0.186241 0.191726 0.196341 0.198519 0.202948 0.210139 0.212707 0.227336 0.232871 0.248249 0.251107 0.259530 0.273426 0.280976 0.300487 0.301716 0.304871 0.309201 0.317493 0.320979 0.330714 0.333628 0.340859 0.352087 0.354180 0.366101 0.375045 0.387204 0.404106 0.412079 0.431684 0.436642 0.444693 0.474431 0.490226 0.499132 0.504651 0.509172 0.537027 0.543046 0.559747 0.653699 0.665139 0.731957 0.743956 0.803237 0.834319 0.841779 0.859715 0.872010 0.875035 0.894503 0.909993 0.934567 0.953272 0.957458 0.982942 0.986890 0.999047 1.011525 1.028346 1.039344 1.056694 1.072380 1.082008 1.086010 1.105908 1.115614 1.134404 1.141383 1.155363 1.166667 1.173228 1.192787 1.203267 1.246583 1.267237 1.287625 1.366755 1.439631 1.515579 1.639194 1.723538 1.852304 22.421638 22.483642 22.534574 22.549623 22.587668 22.624063 22.626822 22.659631 22.681372 22.688883 41.489154 41.528077 41.561812 29.117276 29.117133 29.118502 15.960678 15.959677 15.957838 15.957844 15.955872 15.958113 15.958157 15.958977 15.958262 15.957735 2.282299 2.559950 2.686794 1.456837 1.457523 1.498947 1.527562 1.654824 1.587043 1.553597 1.553735 1.312064 1.204396 1.362007 1.545725 1.438412 0.927939 1.234948 1.227757 1.325569 1.299143 1.095652 1.222443 1.375570 1.127955 1.425784 1.216326 1.696192 1.432116 1.292154 1.456009 1.218999 1.796300 1.791606 1.065823 1.672222 2.403374 2.142206 2.349322 1.859727 2.074091 1.877612 1.146048 1.060406 1.150372 1.412536 1.388595 1.392276 1.135049 1.414049 1.378001 1.454644 1.570267 1.270234 1.211597 1.448410 1.214954 1.349339 0.869694 1.330355 1.406437 1.401111 1.258826 1.232602 1.466633 1.664172 1.426854 1.446590 1.522378 1.768166 1.602010 1.532118 1.696694 1.288401 1.729695 1.261731 1.328050 1.082875 1.760763 1.669147 2.229292 1.656955 1.896375 1.480505 1.860984 1.634389 1.466934 1.882828 1.879426 2.164797 2.007415 2.237535 1.653983 2.201266 2.719724 1.517446 2.499988 1.893586 1.657984 2.024428 1.967292 2.476301 1.888078 2.659390 2.270757 2.700280 2.707707 3.032211 2.925072 2.748335 2.953360 2.776906 3.020288 3.036013 2.943950 3.024758 2.995121 3.040619 2.708793 2.968354 3.005793 2.814181 2.679819 2.850376 2.549588 2.574008 2.687255 2.729437 2.627111 2.673546 2.736928 2.605098 2.601262 2.679934 2.761782 2.829353 2.728513 2.900018 2.783190 2.905304 2.958188 4.744607 5.318133 5.209268 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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 H 1S 2S 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 33 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 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 H 1S|2S|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|33 H 1S|2S 1.13243 0.85930 0.94824 0.91686 1.09571 1.04643 1.25840 0.33260 0.23487 0.42274 1.13244 0.85928 0.94888 0.91714 0.95474 1.19641 1.24848 0.17434 0.39915 0.41056 1.13236 0.85947 0.94665 0.91187 1.14112 1.32816 0.96750 0.37134 0.52498 0.25067 1.17425 0.81414 0.72575 0.62907 0.85293 0.91237 0.91395 0.05133 0.18055 0.18031 1.17461 0.81395 0.76258 0.52378 0.84175 0.69921 0.92588 0.01471 0.02684 0.20944 1.17429 0.81424 0.72300 0.61990 0.85343 0.90865 0.89555 0.05410 0.17595 0.15527 1.17431 0.81423 0.72412 0.61810 0.85934 0.89509 0.89800 0.04479 0.16192 0.17502 1.17444 0.81417 0.74639 0.50492 0.92923 0.89238 0.72948 0.18939 0.04522 0.04817 1.17432 0.81424 0.72473 0.61297 0.85904 0.89482 0.89581 0.04187 0.16864 0.16897 1.17442 0.81411 0.74653 0.61186 0.74861 0.92484 0.91227 0.05607 0.18625 0.18046 1.17442 0.81411 0.74599 0.61326 0.76321 0.90541 0.91702 0.10401 0.13255 0.19004 1.17431 0.81428 0.72463 0.60660 0.85372 0.89602 0.89914 0.05206 0.16237 0.17241 1.17426 0.81436 0.72496 0.68417 0.88696 0.90262 0.90909 0.17427 0.20672 0.21862 0.50960 0.26617 0.51002 0.27428 0.51519 0.29504 0.51187 0.26028 0.51366 0.30577 0.51350 0.29185 0.51366 0.29924 0.51491 0.26258 0.51353 0.29983 0.51337 0.29508 0.51349 0.23031 0.51195 0.30316 0.51206 0.30391 0.51339 0.22930 0.51417 0.29124 0.51410 0.28979 0.51138 0.27304 0.51097 0.27981 0.51090 0.27863 0.48032 0.16258 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 33 O O O 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 H H -0.247578 -0.241412 -0.434131 -0.434657 0.007251 -0.374395 -0.364911 -0.073787 -0.355409 -0.355424 -0.360027 -0.355550 -0.696043 0.224223 0.215696 0.189775 0.227853 0.180565 0.194659 0.187101 0.222512 0.186640 0.191550 0.256204 0.184896 0.184030 0.257309 0.194592 0.196107 0.215580 0.209221 0.210466 0.357094 0.00000 -2.39833067e-01 6.63576938e-02 1.08840086e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6096 0.1687 2.7664 2.8378 -84.6193 -83.6133 -79.1634 -0.1774 11.8279 -0.9520 -2.1540 -1.1480 3.3019 -0.1774 11.8279 -0.9520 19.0251 5.2088 -6.8921 9.6359 17.7633 47.5081 10.8913 5.6767 1.8490 -9.8015 -6472.7026 -437.0630 -249.6373 68.1562 229.3258 -3.3772 7.0559 -31.9937 7.9639 -1113.2267 -1106.9161 -126.8008 -31.2353 5.1666 11.7331 0 -617.9160926 4.685E-9 2.049E-5 -1.6014201,-0.8534793,2.4548994,-0.1318822,8.7937873,-0.7077709 C01 [X(C10H20O3)] -0.2398331 0.0663577 1.0884009 @ -0.000032665 -0.000046509 -0.000061453 -0.000028027 -0.000026663 0.000007680 -0.000008554 0.000006460 -0.000020149 -0.000004994 -0.000033386 0.000011720 0.000016041 0.000132648 0.000023061 0.000003081 0.000010017 -0.000009163 0.000001813 -0.000001940 0.000002073 0.000011346 -0.000006380 0.000047821 0.000002056 -0.000002482 -0.000001879 0.000035504 -0.000049115 0.000054712 0.000013034 -0.000001403 -0.000033389 -0.000001782 -0.000000085 -0.000000220 0.000000028 -0.000003310 -0.000001600 0.000006123 0.000002254 0.000000081 -0.000005539 0.000006702 -0.000002328 -0.000000064 -0.000006103 -0.000005031 -0.000002281 -0.000000186 0.000004143 0.000002266 -0.000005615 0.000000934 0.000001720 0.000000901 0.000000431 -0.000002169 -0.000000525 0.000000969 0.000016502 0.000023851 -0.000005263 0.000001016 -0.000003351 -0.000000708 -0.000001877 0.000000749 -0.000002206 -0.000004255 0.000005877 -0.000004380 -0.000011181 0.000006746 -0.000013579 -0.000004743 -0.000008194 0.000001032 0.000002092 0.000014191 0.000014398 -0.000001272 -0.000002894 0.000000569 0.000001002 -0.000001111 0.000000067 -0.000001101 -0.000002905 -0.000000991 0.000000761 -0.000002780 -0.000001239 -0.000000248 -0.000001408 -0.000000911 -0.000003634 -0.000004050 -0.000005202 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074361 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1159.inp" -scrdir="/scratch/" chk=000074361-Freq.chk nprocshared=8 mem=31GB #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 000074361 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 16 16 16 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 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 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 1.0078250 1.0078250 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 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 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| 0.000137 0.000025 0.096005 0.029216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.6007589570 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414073 0.000000 2.982745 2.989940 0.000000 2.429264 2.423433 4.648810 0.000000 1.469221 1.468443 3.566392 1.521676 0.000000 3.004553 3.821235 5.751909 1.544589 2.557307 0.000000 4.404049 4.988931 6.971565 2.567737 3.930472 1.544852 0.000000 2.472428 2.476804 1.465430 4.265088 2.873739 5.268656 6.660833 0.000000 5.409817 6.349834 8.176789 3.953572 5.136110 2.578975 1.545174 7.793022 0.000000 1.481304 2.877887 2.478045 3.758413 2.424344 4.353074 5.821702 1.543860 6.746452 0.000000 2.874415 1.482367 2.479465 3.755082 2.424045 4.977671 6.295989 1.544160 7.554520 2.517084 0.000000 6.805963 7.569324 9.438746 5.149149 6.478204 3.962786 2.581439 9.167190 1.545883 8.194361 8.866964 0.000000 7.922873 8.905862 10.672901 6.493183 7.712865 5.155753 3.960480 10.342149 2.576783 9.237454 10.130339 1.544020 0.000000 2.624612 2.665686 4.401298 1.106326 2.138609 2.190537 2.816446 4.379588 4.259922 4.010713 4.037966 5.288305 6.692986 0.000000 3.372059 2.576153 5.254169 1.106495 2.135033 2.192147 2.822541 4.821554 4.262709 4.548811 3.970583 5.291750 6.695092 1.781990 0.000000 2.106550 2.109098 4.236877 2.210614 1.118965 2.818589 4.268129 3.202186 5.291238 2.626875 2.631319 6.703652 7.829614 3.099838 2.566129 0.000000 2.646282 4.149181 5.510718 2.173855 2.782928 1.106655 2.185283 5.094742 2.820438 3.964365 5.135637 4.263392 5.287870 2.537157 3.097216 3.108417 0.000000 3.405517 4.109664 6.229120 2.183525 2.799599 1.110564 2.178067 5.499000 2.805696 4.527555 5.103290 4.247206 5.270199 3.104426 2.541130 2.601342 1.777844 0.000000 4.520811 5.120046 6.819921 2.795176 4.214179 2.179382 1.110018 6.746125 2.179665 5.996810 6.480186 2.811757 4.250188 2.587744 3.148702 4.796060 2.537404 3.093961 0.000000 4.995926 5.075832 7.400963 2.794133 4.216089 2.182182 1.110484 7.045690 2.179952 6.375239 6.442626 2.807401 4.247635 3.136356 2.593099 4.476711 3.099749 2.535138 1.776304 0.000000 3.433581 3.436991 2.051839 5.311541 3.862562 6.250796 7.687167 1.104636 8.762940 2.189024 2.189152 10.173959 11.302638 5.478832 5.828910 3.986784 6.039719 6.379751 7.816166 8.071174 0.000000 5.640122 6.527004 8.517126 4.244468 5.260005 2.808081 2.181453 7.948382 1.110365 6.857552 7.636693 2.179418 2.802910 4.794594 4.453867 5.177752 3.143232 2.576803 3.096311 2.538273 8.852917 0.000000 5.228688 6.563911 8.020842 4.247046 5.262050 2.809382 2.180643 7.688426 1.110091 6.512686 7.671852 2.180131 2.803548 4.455860 4.799301 5.460660 2.596095 3.132807 2.533770 3.096009 8.625841 1.776065 0.000000 2.068309 3.841757 2.668961 4.496648 3.343788 4.915781 6.318044 2.191666 7.119454 1.100365 3.481366 8.551935 9.510993 4.591054 5.402451 3.624670 4.305371 5.178864 6.394014 7.005077 2.584361 7.300226 6.721921 0.000000 2.133323 3.316605 3.439280 4.091842 2.706104 4.489793 6.026377 2.200473 6.822503 1.112392 2.821492 8.329819 9.282763 4.598564 4.781742 2.421606 4.164534 4.388123 6.390442 6.531695 2.517273 6.753148 6.622794 1.813010 0.000000 3.315607 2.132841 3.439488 4.090335 2.707235 5.134130 6.514545 2.199490 7.670419 2.820854 1.112369 9.033036 10.225241 4.625319 4.201801 2.428241 5.354160 5.015614 6.874653 6.603510 2.515400 7.590435 7.831456 3.854450 2.670403 0.000000 3.837283 2.069394 2.670720 4.491943 3.343453 5.848125 7.057970 2.191634 8.401545 3.481096 1.100316 9.638288 10.965273 4.632012 4.550422 3.630340 6.073576 6.030714 7.160212 7.110618 2.584141 8.528794 8.572951 4.333673 3.855177 1.812975 0.000000 7.198403 7.622286 9.755885 5.261554 6.650471 4.247554 2.807406 9.445509 2.178424 8.591302 8.966609 1.109349 2.181860 5.462230 5.168990 6.832826 4.792654 4.435657 3.134165 2.575932 10.461849 2.532926 3.093816 9.066421 8.696756 9.091869 9.672094 0.000000 6.881750 7.654488 9.326808 5.264132 6.652723 4.248910 2.806950 9.228745 2.178262 8.319618 8.997231 1.109236 2.181668 5.168130 5.469607 7.050117 4.453882 4.780381 2.580427 3.126556 10.271345 3.093258 2.533906 8.608774 8.596803 9.294578 9.711672 1.774583 0.000000 8.889350 9.766903 11.564271 7.346054 8.640271 6.095700 4.779752 11.295892 3.540147 10.239798 11.044052 2.204440 1.105651 7.470393 7.472868 8.801745 6.277309 6.259300 4.938799 4.934657 12.281210 3.819239 3.820130 10.516145 10.324362 11.171247 11.834932 2.529727 2.529738 0.000000 8.123087 9.071584 10.975253 6.712062 7.836289 5.314246 4.284240 10.500969 2.844139 9.361170 10.231969 2.198467 1.106535 7.080559 6.853693 7.794989 5.508006 5.194054 4.815415 4.472779 11.414460 2.617274 3.165981 9.688954 9.275157 10.206323 11.102079 2.548521 3.108373 1.787171 0.000000 7.842058 9.098645 10.593130 6.713909 7.838120 5.315274 4.283733 10.305148 2.844019 9.110937 10.258867 2.198167 1.106490 6.854539 7.084326 7.987315 5.214067 5.493227 4.472261 4.812737 11.239003 3.166002 2.617984 9.259474 9.181033 10.388370 11.136619 3.108317 2.547726 1.787164 1.785702 0.000000 2.599956 2.609289 0.993412 3.951766 3.121294 5.096411 6.198896 1.993651 7.451955 2.634056 2.636816 8.642615 9.918517 3.547142 4.582877 3.993956 4.893004 5.702416 5.958517 6.627740 2.868964 7.877050 7.325710 2.891997 3.675300 3.677148 2.895907 8.951284 8.471200 10.770542 10.279896 9.861863 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,6,4,10,11,8,5,3,1,2/E:(7,8)(12,13)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s3;s7;s1s8;s2s8;s9;s12;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5129055 0.2163104 0.2099999 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= 7021 NPrTT= 34786 LenC2= 6145 LenP2D= 20086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.622536444520 -617.696407655265 -0.073871210745 -617.900779153233 -0.204371497968 -617.911123552873 -0.010344399640 -617.916097045464 -0.004973492592 -617.916171830416 -0.000074784952 -617.916183198186 -0.000011367770 -617.916099085257 0.000084112929 -617.916099068699 0.000000016558 -617.916099347064 -0.000000278366 -617.916099384723 -0.000000037659 -617.916099393004 -0.000000008281 -617.916099393260 -0.000000000256 -617.916099393294 -0.000000000035 -617.916099393303 -0.000000000008 -617.916099393 15 6.148263382700e+02 -3.097637606875e+03 1.037294410255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 4160749568 MDV= 4055001205 LenX= 4055001205 LenY= 4054971864 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150037. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.02D+02 2.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 1.32D+01 4.91D-01. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 2.11D-02 2.18D-02. 98 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 5.81D-06 2.79D-04. 45 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 3.54D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 2.01D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.954 0.662 103.483 -2.203 -1.624 100.115 184.975 3.488 171.207 -3.118 -0.659 173.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.900S Tue Jun 6 17:27:58 2017 -18.77617 -18.77577 -18.75609 -9.99809 -9.96089 -9.95306 -9.95269 -9.89492 -9.88911 -9.88632 -9.88622 -9.88435 -9.87768 -0.98005 -0.92481 -0.91396 -0.73599 -0.71627 -0.69004 -0.65073 -0.62368 -0.60115 -0.55689 -0.52621 -0.51942 -0.50970 -0.46832 -0.45294 -0.44126 -0.41986 -0.41732 -0.41138 -0.39435 -0.38187 -0.37476 -0.36414 -0.35733 -0.34341 -0.33778 -0.32859 -0.30947 -0.30374 -0.29678 -0.28232 -0.27931 -0.27684 -0.27384 -0.27125 -0.26464 -0.24133 -0.23292 -0.20600 0.03735 0.04538 0.07629 0.08526 0.09008 0.09759 0.09954 0.10492 0.11390 0.11767 0.12574 0.13010 0.14279 0.14818 0.15405 0.15666 0.15912 0.16278 0.16983 0.18099 0.18307 0.18624 0.19173 0.19634 0.19852 0.20295 0.21014 0.21270 0.22734 0.23287 0.24825 0.25110 0.25953 0.27342 0.28097 0.30048 0.30171 0.30487 0.30920 0.31749 0.32098 0.33071 0.33363 0.34086 0.35208 0.35418 0.36610 0.37504 0.38720 0.40410 0.41208 0.43168 0.43664 0.44468 0.47443 0.49022 0.49914 0.50465 0.50918 0.53702 0.54304 0.55974 0.65370 0.66514 0.73196 0.74395 0.80324 0.83433 0.84178 0.85972 0.87200 0.87504 0.89451 0.91000 0.93457 0.95328 0.95746 0.98294 0.98689 0.99905 1.01152 1.02835 1.03934 1.05670 1.07238 1.08201 1.08601 1.10591 1.11561 1.13440 1.14138 1.15536 1.16667 1.17323 1.19279 1.20327 1.24659 1.26723 1.28762 1.36675 1.43963 1.51558 1.63920 1.72354 1.85230 22.42164 22.48364 22.53457 22.54962 22.58767 22.62406 22.62682 22.65963 22.68137 22.68888 41.48916 41.52808 41.56182 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 33 O O O 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 H H -0.247588 -0.241393 -0.434113 -0.434712 0.007249 -0.374417 -0.364945 -0.073844 -0.355433 -0.355388 -0.360065 -0.355582 -0.696054 0.224238 0.215716 0.189791 0.227868 0.180581 0.194673 0.187118 0.222520 0.186653 0.191566 0.256211 0.184874 0.184048 0.257321 0.194606 0.196120 0.215584 0.209226 0.210472 0.357098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.247588 -0.241393 -0.077015 0.005242 0.197040 0.034031 0.016846 0.148677 0.022786 0.085698 0.081304 0.035144 -0.060772 0.00000 -2.34522842e-01 -8.58543623e-03 -1.09157783e+00 1.48954214e+02 6.61589808e-01 1.03482528e+02 -2.20266031e+00 -1.62439273e+00 1.00114816e+02 -13.5370 -6.8477 -1.6057 -0.0012 -0.0010 -0.0009 28.2996 36.1640 49.4390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2508 35.9336 49.3767 74.6574 106.8627 117.2921 138.7557 155.6429 175.3236 213.0546 231.1533 243.8009 294.8251 368.5874 375.2497 410.3235 426.2317 443.1514 499.8567 546.8393 547.5291 721.3700 729.4827 758.1023 787.5824 794.4375 819.7563 872.6388 888.8324 890.6229 901.2330 926.9305 944.0360 985.0156 998.1462 1017.2321 1037.0074 1067.7188 1076.5711 1081.7961 1090.7163 1105.0013 1121.3839 1164.6804 1191.8516 1197.6512 1208.9237 1230.0682 1246.1100 1276.5527 1278.4848 1282.6110 1285.5308 1291.0437 1293.9459 1313.5551 1323.7061 1348.3586 1352.6895 1356.4679 1363.6515 1369.4295 1384.8700 1388.6049 1439.4836 1450.4156 1451.6718 1462.7363 1465.0173 1474.1463 1476.8785 1482.8862 1488.3555 2884.1524 2946.2465 2951.0636 2954.9581 2956.3726 2963.9516 2968.4375 2971.6533 2988.5197 3000.3244 3005.4557 3026.6267 3040.2012 3051.1673 3067.9081 3069.4714 3070.5370 3104.5769 3107.4840 3532.8933 3.8916 1.7008 4.0219 3.3269 1.9561 2.7775 2.3126 3.4185 3.7249 4.0051 1.1216 3.8147 3.1395 2.0253 1.6212 1.8355 2.7474 2.9312 5.2080 5.8643 2.7172 1.0786 1.2654 1.5483 4.3693 2.9050 1.7091 2.8455 1.9907 1.9336 1.8461 2.9244 3.0496 1.2932 3.4356 3.6824 3.1778 2.7074 1.9443 2.0779 1.6921 2.4983 2.4521 1.8840 1.3473 1.1443 1.3333 1.2966 1.3392 1.3095 1.1642 1.6312 1.1563 1.2994 1.1142 1.1741 1.3352 1.3710 1.4007 1.5740 1.3166 1.2284 1.6339 1.2200 1.0835 1.0994 1.0859 1.0653 1.0761 1.0719 1.0432 1.0805 1.0909 1.0832 1.0682 1.0589 1.0595 1.0681 1.0634 1.0603 1.0365 1.0963 1.0617 1.0974 1.1008 1.1017 1.0864 1.1013 1.1023 1.0992 1.0948 1.0968 1.0650 0.0018 0.0013 0.0058 0.0109 0.0132 0.0225 0.0262 0.0488 0.0675 0.1071 0.0353 0.1336 0.1608 0.1621 0.1345 0.1821 0.2941 0.3392 0.7667 1.0332 0.4799 0.3307 0.3967 0.5243 1.5968 1.0802 0.6767 1.2767 0.9266 0.9037 0.8834 1.4804 1.6013 0.7393 2.0167 2.2450 2.0135 1.8185 1.3277 1.4328 1.1861 1.7973 1.8168 1.5057 1.1276 0.9671 1.1481 1.1559 1.2252 1.2573 1.1211 1.5811 1.1259 1.2761 1.0991 1.1936 1.3784 1.4686 1.5101 1.7064 1.4425 1.3572 1.8462 1.3861 1.3228 1.3627 1.3483 1.3429 1.3608 1.3724 1.3406 1.3998 1.4238 5.3087 5.4632 5.4332 5.4509 5.5005 5.5039 5.5048 5.3927 5.7688 5.6313 5.8403 5.9412 5.9993 5.9589 6.1070 6.1191 6.1063 6.2170 6.2401 7.8319 0.5104 0.2123 0.5504 0.4847 0.1722 0.2636 0.3522 1.6416 11.3642 0.5627 0.1516 11.9601 0.6887 4.6999 23.8037 49.3025 2.2467 40.6348 7.4090 7.0195 1.7423 8.9737 8.3653 11.3192 10.9265 25.3334 37.8932 1.4495 18.2400 34.1768 6.7182 24.3813 27.3059 6.9054 57.9070 53.5447 18.3483 17.4441 12.2069 3.9398 39.6302 75.2407 3.6380 18.3287 7.5490 14.8746 24.2809 13.1496 2.4763 1.6856 0.4136 0.3299 2.3628 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