Gaussian 09 GINC-KIMIK2034 CBGUSER 000087650 EM64L-G09RevD.01 15-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23610.inp" -scrdir="/scratch/" chk=000087650.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087650 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 30 3 5 6 11 4 12 13 8 9 14 7 15 16 17 18 19 10 20 21 22 23 24 25 26 27 28 29 1.4218 0.9723 1.544 1.5459 1.5305 1.0972 1.5438 1.0972 1.099 1.5366 1.5325 1.0964 1.5313 1.0987 1.0959 1.0954 1.0944 1.0949 1.5221 1.095 1.0946 1.0951 1.095 1.0949 1.0952 1.0939 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 15 2 2 2 17 17 18 5 5 5 10 10 20 1 1 1 4 4 22 4 4 4 24 24 25 7 7 7 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 5 6 11 6 11 11 4 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.5336 111.5887 112.1616 108.2413 111.476 107.0264 105.9988 115.9407 109.5274 107.8327 109.171 108.3944 105.4506 109.2414 112.3812 109.7989 110.4708 107.2768 107.5313 115.5421 107.9361 109.9462 108.1648 109.6218 105.0826 110.3241 111.7248 111.0334 107.4745 107.7527 108.3754 111.1934 110.4111 110.5729 108.7377 108.3347 107.4816 110.0581 108.1249 108.0017 111.2196 111.2041 108.115 111.329 111.0948 111.457 107.92 106.6806 108.1649 111.0119 110.9986 110.2421 108.34 108.0549 108.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 20 20 20 21 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 22 23 4 12 13 4 12 13 4 12 13 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 8 9 14 8 9 14 8 9 14 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 29 -59.8379 61.8268 178.594 56.81 -67.2452 178.4857 -177.2942 58.6506 -55.6185 -60.7049 175.2399 60.9708 63.8658 -174.9459 -60.8398 -62.4066 58.7818 172.8878 -177.8892 -56.7008 57.4052 62.1057 -57.385 -178.5018 -171.9372 68.5721 -52.5447 -55.8244 -175.3151 63.5681 -179.6883 57.3328 -62.3025 -55.4486 -178.4275 61.9373 58.9355 -64.0434 176.3213 176.1598 56.3562 -64.2006 -59.7304 -179.534 59.9092 57.195 -62.6087 176.8345 177.0916 56.7823 -63.9248 54.806 -65.5032 173.7896 -61.9618 177.729 57.0218 -177.8028 61.4063 -57.4115 61.1323 -59.6586 -178.4764 -52.9292 -173.72 67.4621 60.5063 -60.0562 -179.7909 -177.7234 61.7141 -58.0206 -61.1983 178.2392 58.5045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4859 LenP2D= 16659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00232 0.00257 0.00293 0.00357 0.00360 0.00417 0.00473 0.01393 0.03155 0.03240 0.03500 0.03606 0.03727 0.04606 0.04628 0.04713 0.04823 0.04869 0.04955 0.05014 0.05168 0.05434 0.05450 0.05515 0.05526 0.05569 0.05721 0.05751 0.08333 0.08836 0.08917 0.12014 0.12205 0.12485 0.12604 0.14042 0.15073 0.15914 0.16000 0.16000 0.16000 0.16003 0.16006 0.16017 0.16133 0.16453 0.16809 0.17222 0.17792 0.18062 0.21918 0.22160 0.22780 0.22954 0.27876 0.28342 0.28714 0.29358 0.29439 0.29788 0.30366 0.30677 0.33668 0.33830 0.33945 0.34013 0.34031 0.34141 0.34186 0.34203 0.34217 0.34251 0.34260 0.34269 0.34273 0.34280 0.34303 0.34372 0.34416 0.34499 0.34831 0.41942 0.53087 RFO step: Lambda=-1.24464750D-07. 1 2 3 0.00216909 0.00000228 0.00000000 0.00000138 0.00000009 0.00000009 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 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 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 2.78574 1.87252 2.93679 2.94214 2.92666 2.09850 2.93313 2.09894 2.09989 2.92305 2.92040 2.10361 2.92435 2.09822 2.09697 2.09049 2.09043 2.09064 2.91912 2.09305 2.09426 2.10184 2.08701 2.08747 2.09266 2.08777 2.09164 2.09085 2.08938 1.89197 1.98100 1.91990 1.87745 1.95113 1.86003 1.86834 2.02392 1.90061 1.88653 1.90604 1.88964 1.84921 1.91019 1.96958 1.88980 1.92974 1.87072 1.89066 2.02403 1.88840 1.90966 1.89313 1.89444 1.84601 1.93564 1.94736 1.94009 1.87471 1.88192 1.88120 1.95815 1.91689 1.91796 1.90589 1.90562 1.85650 1.97546 1.92781 1.81643 1.92040 1.92799 1.89188 1.92329 1.92980 1.95422 1.88342 1.88883 1.88214 1.93849 1.93605 1.94760 1.87597 1.88145 1.88137 -1.06694 1.09517 3.12242 0.98724 -1.17005 3.11174 -3.09519 1.03070 -0.97070 -1.06599 3.05989 1.05850 1.02946 -3.12313 -1.11980 -1.15464 0.97595 2.97929 3.09279 -1.05981 0.94353 1.02683 -1.06239 3.12032 -3.03882 1.15516 -0.94532 -1.00809 -3.09730 1.08541 -3.11016 1.01625 -1.07643 -0.95569 -3.11247 1.07804 1.05019 -1.10659 3.08392 3.03160 0.86544 -1.22273 -1.07150 3.04552 0.95735 0.98583 -1.18033 3.01468 2.98286 0.90219 -1.19706 0.83693 -1.24374 2.94019 -1.20815 2.99436 0.89511 3.10358 0.98046 -1.05607 0.97549 -1.14763 3.09903 -1.02240 3.13766 1.10114 1.03494 -1.05028 3.13481 -3.11884 1.07912 -1.01898 -1.09564 3.10232 1.00423 -0.00012 0.00005 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00005 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00004 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00010 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00008 -0.00014 0.00001 0.00005 -0.00002 0.00003 0.00010 -0.00001 -0.00004 0.00007 -0.00006 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00010 0.00009 -0.00002 -0.00002 -0.00007 -0.00009 0.00005 0.00004 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00003 -0.00004 -0.00030 -0.00017 -0.00020 -0.00043 -0.00030 -0.00033 -0.00028 -0.00016 -0.00018 0.00066 0.00069 0.00071 0.00078 0.00081 0.00083 0.00066 0.00069 0.00070 0.00037 0.00034 0.00033 0.00017 0.00014 0.00013 0.00025 0.00023 0.00021 0.00054 0.00054 0.00054 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00046 0.00028 0.00045 0.00042 0.00025 0.00041 0.00046 0.00029 0.00045 0.00063 0.00060 0.00058 0.00067 0.00063 0.00062 0.00062 0.00059 0.00058 0.00068 0.00070 0.00069 0.00066 0.00068 0.00067 0.00062 0.00064 0.00063 0.00022 0.00019 0.00020 0.00018 0.00016 0.00017 0.00021 0.00018 0.00019 -0.00013 0.00002 -0.00006 0.00017 -0.00007 -0.00004 0.00016 0.00002 0.00003 -0.00015 -0.00010 -0.00002 0.00000 0.00004 0.00003 0.00006 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00010 0.00008 0.00002 -0.00003 0.00008 0.00004 0.00001 0.00005 0.00012 0.00002 0.00016 0.00007 0.00000 -0.00006 -0.00021 0.00028 -0.00020 0.00013 0.00001 -0.00012 -0.00013 -0.00034 0.00020 0.00027 -0.00007 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-0.00053 -0.00047 -0.00016 -0.00060 -0.00054 -0.00023 -0.00066 -0.00059 -0.00028 0.00095 0.00108 0.00101 0.00134 0.00148 0.00140 0.00139 0.00152 0.00145 -0.00208 -0.00192 -0.00214 -0.00193 -0.00178 -0.00200 -0.00195 -0.00179 -0.00201 -0.00165 -0.00175 -0.00173 -0.00172 -0.00182 -0.00180 -0.00169 -0.00179 -0.00177 2.78547 1.87250 2.93667 2.94229 2.92659 2.09847 2.93325 2.09897 2.09995 2.92300 2.92032 2.10360 2.92435 2.09828 2.09701 2.09056 2.09043 2.09068 2.91920 2.09305 2.09424 2.10197 2.08708 2.08748 2.09263 2.08786 2.09168 2.09086 2.08944 1.89217 1.98088 1.92007 1.87756 1.95111 1.86000 1.86822 2.02419 1.90037 1.88672 1.90598 1.88956 1.84909 1.90982 1.96975 1.89007 1.92970 1.87071 1.89064 2.02400 1.88834 1.90972 1.89306 1.89454 1.84601 1.93572 1.94747 1.93999 1.87459 1.88190 1.88124 1.95810 1.91692 1.91806 1.90577 1.90554 1.85661 1.97566 1.92781 1.81670 1.92013 1.92784 1.89184 1.92355 1.92966 1.95412 1.88326 1.88878 1.88233 1.93848 1.93604 1.94755 1.87607 1.88142 1.88139 -1.06648 1.09542 3.12277 0.98725 -1.16998 3.11198 -3.09517 1.03079 -0.97044 -1.06596 3.06000 1.05877 1.03085 -3.12189 -1.11856 -1.15337 0.97708 2.98041 3.09423 -1.05852 0.94482 1.02676 -1.06243 3.12022 -3.03892 1.15507 -0.94546 -1.00831 -3.09750 1.08515 -3.10759 1.01902 -1.07392 -0.95329 -3.10986 1.08038 1.05238 -1.10419 3.08605 3.03107 0.86497 -1.22289 -1.07210 3.04498 0.95712 0.98518 -1.18092 3.01440 2.98382 0.90327 -1.19605 0.83828 -1.24227 2.94160 -1.20676 2.99589 0.89657 3.10150 0.97853 -1.05821 0.97356 -1.14941 3.09703 -1.02435 3.13587 1.09912 1.03330 -1.05203 3.13308 -3.12056 1.07730 -1.02078 -1.09733 3.10053 1.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.009313 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222210e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 30 3 5 6 11 4 12 13 8 9 14 7 15 16 17 18 19 10 20 21 22 23 24 25 26 27 28 29 1.4741 0.9909 1.5541 1.5569 1.5487 1.1105 1.5521 1.1107 1.1112 1.5468 1.5454 1.1132 1.5475 1.1103 1.1097 1.1062 1.1062 1.1063 1.5447 1.1076 1.1082 1.1122 1.1044 1.1046 1.1074 1.1048 1.1069 1.1064 1.1057 -DE/DX = -0.0001|-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 = 0.0001|-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 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 8 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 15 2 2 2 17 17 18 5 5 5 10 10 20 1 1 1 4 4 22 4 4 4 24 24 25 7 7 7 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 5 6 11 6 11 11 4 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.402 113.503 110.0022 107.57 111.7918 106.5721 107.0478 115.9622 108.8968 108.0899 109.2079 108.2684 105.952 109.446 112.8484 108.2774 110.5659 107.1844 108.3271 115.9682 108.1974 109.4157 108.4683 108.5436 105.7687 110.9041 111.5753 111.1592 107.4128 107.826 107.7849 112.1937 109.8295 109.8912 109.1994 109.1839 106.3694 113.1853 110.4556 104.0739 110.0308 110.4656 108.3965 110.1966 110.5695 111.9685 107.9123 108.2218 107.8389 111.0675 110.9276 111.5894 107.4854 107.7991 107.7946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 20 20 20 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 22 23 4 12 13 4 12 13 4 12 13 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 8 9 14 8 9 14 8 9 14 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 -61.1311 62.7487 178.9014 56.5649 -67.0391 178.2896 -177.3415 59.0545 -55.6168 -61.077 175.319 60.6477 58.9837 -178.9423 -64.1597 -66.156 55.918 170.7006 177.2036 -60.7224 54.0602 58.8328 -60.8703 178.7813 -174.1113 66.1856 -54.1628 -57.7592 -177.4623 62.1893 -178.1989 58.2267 -61.6747 -54.7571 -178.3315 61.7671 60.1714 -63.403 176.6956 173.6981 49.586 -70.0575 -61.3925 174.4954 54.8519 56.4841 -67.6281 172.7285 170.9055 51.6916 -68.5865 47.9527 -71.2612 168.4607 -69.2217 171.5644 51.2863 177.822 56.1759 -60.5084 55.8917 -65.7544 177.5613 -58.5792 179.7747 63.0904 59.2979 -60.1767 179.6111 -178.6962 61.8291 -58.383 -62.7753 177.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036335 0.000000 3.769473 1.543951 0.000000 2.425160 2.617697 1.543779 0.000000 5.349007 1.545946 2.555423 3.095507 0.000000 6.308250 1.530524 2.551288 3.960877 2.542630 0.000000 5.724142 2.603102 3.149469 3.760790 1.531269 3.125404 0.000000 1.421824 3.935664 2.511558 1.536610 4.496503 5.057795 4.854352 0.000000 2.909730 3.109141 2.556033 1.532459 3.663625 4.503020 4.748821 2.521246 0.000000 6.465405 3.932892 4.509887 4.783451 2.519259 4.522000 1.522072 5.857331 5.651922 0.000000 5.218493 1.097187 2.155950 2.857421 2.141751 2.114709 3.506345 4.248219 2.763650 4.660866 0.000000 4.003682 2.172576 1.097192 2.167844 2.851981 2.782751 2.872287 2.698836 3.493711 4.265607 3.063337 0.000000 4.049475 2.151907 1.098957 2.159090 3.488067 2.733099 4.142368 2.715926 2.814763 5.558538 2.463372 1.747566 0.000000 2.624240 2.893311 2.175304 1.096391 2.782469 4.308018 3.253594 2.136337 2.136054 4.005020 3.256511 2.511969 3.068384 0.000000 6.346026 2.154791 3.486741 4.071271 1.098664 2.748471 2.144947 5.528336 4.375500 2.747575 2.419419 3.846146 4.287293 3.781766 0.000000 4.787553 2.178717 2.805456 2.752946 1.095883 3.486058 2.161663 4.193504 3.129982 2.704365 2.453530 3.243858 3.788017 2.205887 1.742015 0.000000 6.490216 2.169543 2.818220 4.251532 3.490879 1.095366 4.159244 5.185258 4.641540 5.589928 2.418555 3.159920 2.549913 4.831522 3.711104 4.314102 0.000000 6.483695 2.186408 2.802083 4.275295 2.879707 1.094449 2.891540 5.181924 5.120289 4.323424 3.048336 2.586009 3.060221 4.527999 3.222507 3.888826 1.765677 0.000000 7.189386 2.178107 3.505702 4.784510 2.742865 1.094879 3.388243 6.010925 5.154121 4.564927 2.480274 3.781947 3.749499 5.010126 2.495061 3.727189 1.769163 1.775409 0.000000 6.552280 2.878141 3.567839 4.507265 2.171049 2.820400 1.095032 5.537352 5.506874 2.141640 3.836661 3.167546 4.396297 4.176255 2.479655 3.070597 3.865429 2.330333 2.962811 0.000000 5.000143 2.850477 2.815178 3.303922 2.172755 3.486094 1.094584 4.123233 4.553348 2.136113 3.837123 2.264671 3.820140 2.788525 3.062541 2.553635 4.382843 3.105704 4.028650 1.765597 0.000000 2.046827 4.202415 2.734924 2.185964 4.653926 5.150146 4.662616 1.095072 3.482796 5.658297 4.754835 2.460730 3.030400 2.501190 5.739482 4.489827 5.350726 5.039831 6.144847 5.265058 3.760214 0.000000 2.045253 4.252298 2.798576 2.185753 5.116643 5.202321 5.591478 1.095049 2.779899 6.729780 4.439767 3.091433 2.549088 3.061467 6.092740 4.925012 5.096373 5.385000 6.200153 6.152501 4.911786 1.773136 0.000000 2.553087 4.134019 3.511292 2.183560 4.467912 5.570023 5.467587 2.740756 1.094939 6.182025 3.797858 4.329704 3.794476 2.498564 5.172857 3.739598 5.735287 6.148461 6.199069 6.328174 5.205394 3.758508 3.071983 0.000000 3.357620 3.402307 2.793953 2.180827 4.318144 4.566848 5.446893 2.822777 1.095200 6.503067 2.912849 3.789752 2.609705 3.060314 4.965424 3.982352 4.442211 5.252302 5.260011 6.064949 5.252026 3.822011 2.638484 1.770960 0.000000 3.874605 2.825237 2.854671 2.184359 3.172934 4.244117 4.477270 3.481913 1.093884 5.268187 2.248391 3.847744 3.252526 2.468061 3.666700 2.582770 4.496741 4.993193 4.685025 5.231794 4.535308 4.335937 3.811822 1.755865 1.772856 0.000000 5.953917 4.225475 4.626024 4.535318 2.781689 5.116127 2.170207 5.571958 5.308129 1.094654 4.827515 4.491896 5.718517 3.597198 3.128932 2.513369 6.133857 5.043081 5.240843 3.061621 2.490647 5.455845 6.530013 5.662583 6.268251 4.944257 0.000000 7.313469 4.245151 5.123830 5.479577 2.777935 4.688258 2.170091 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13228 0.85955 0.94387 0.88976 1.15573 1.02254 1.29083 0.41262 0.22513 0.48268 1.17431 0.81411 0.72280 0.56446 0.86157 0.86986 0.89202 0.00066 0.03894 0.07330 1.17428 0.81416 0.72246 0.64514 0.87714 0.90021 0.89126 0.10551 0.15538 0.17286 1.17431 0.81409 0.72707 0.54286 0.87276 0.89309 0.86186 0.03718 0.14928 0.00714 1.17428 0.81419 0.72436 0.62531 0.90504 0.88255 0.88144 0.15501 0.07634 0.16057 1.17422 0.81427 0.72469 0.70218 0.90498 0.90580 0.91307 0.19939 0.21079 0.21441 1.17424 0.81428 0.72571 0.59058 0.91060 0.87852 0.89069 0.18854 0.08576 0.14289 1.17436 0.81415 0.74262 0.60974 0.84063 0.87555 0.89258 0.12279 0.19405 0.11788 1.17421 0.81431 0.72484 0.68919 0.92488 0.91515 0.88586 0.21297 0.21961 0.17101 1.17422 0.81433 0.72600 0.67579 0.91476 0.89163 0.91531 0.21023 0.16103 0.21339 0.52421 0.25889 0.51958 0.28051 0.51777 0.28464 0.52406 0.26691 0.51901 0.28717 0.52146 0.27746 0.51569 0.26890 0.51642 0.26711 0.51545 0.26861 0.52068 0.26078 0.52173 0.26740 0.52420 0.28032 0.52032 0.26315 0.51219 0.24963 0.51456 0.27562 0.51714 0.26390 0.51581 0.27628 0.51540 0.27241 0.51610 0.26650 0.50033 0.16889 -2.0177 -0.2775 0.2157 2.0481 -78.7119 -62.4097 -65.5555 0.8585 0.3614 0.0183 -9.8195 6.4827 3.3369 0.8585 0.3614 0.0183 -51.6100 -7.6945 2.9304 17.6531 13.4416 -1.6266 4.5481 -1.2606 0.0924 5.0189 -2191.2883 -735.4598 -328.7905 42.0839 -0.3250 -46.4592 -5.7944 8.5126 -6.1495 -435.8259 -369.4779 -181.9273 4.1446 -0.7091 -6.4003 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 0 124.09570000000001 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.144646 0.000000 3.861530 1.554081 0.000000 2.522144 2.633685 1.552143 0.000000 5.484270 1.556913 2.601727 3.152502 0.000000 6.395956 1.548721 2.541703 3.969723 2.571532 0.000000 5.745651 2.632241 3.173366 3.754360 1.547502 3.206103 0.000000 1.474148 3.962597 2.529893 1.546810 4.558310 5.064472 4.841735 0.000000 3.030101 3.147745 2.580741 1.545407 3.730813 4.544707 4.762153 2.541724 0.000000 6.624062 3.989679 4.609772 4.897367 2.566497 4.584102 1.544732 5.973046 5.769331 0.000000 5.340954 1.110478 2.165699 2.870177 2.154852 2.154088 3.540536 4.277626 2.793133 4.721278 0.000000 4.072486 2.183327 1.110712 2.185681 2.897731 2.760493 2.892800 2.716462 3.528893 4.363823 3.082330 0.000000 4.152484 2.173111 1.111214 2.173767 3.538301 2.719717 4.188639 2.746654 2.837036 5.666306 2.476395 1.773948 0.000000 2.721785 2.886647 2.175334 1.113184 2.812118 4.303010 3.192563 2.156212 2.170101 4.090138 3.257702 2.511241 3.085199 0.000000 6.524292 2.176354 3.537980 4.159478 1.110329 2.761161 2.171681 5.615343 4.495417 2.762150 2.465260 3.881010 4.337378 3.851526 0.000000 4.969976 2.191794 2.882013 2.848315 1.109670 3.519571 2.172181 4.301542 3.201490 2.784503 2.439149 3.336921 3.861151 2.293007 1.770270 0.000000 6.554790 2.201114 2.786427 4.241788 3.533779 1.106240 4.234727 5.163090 4.677488 5.660034 2.484517 3.107275 2.498941 4.817382 3.754332 4.359750 0.000000 6.560081 2.209572 2.813155 4.292024 2.892355 1.106208 2.953055 5.196645 5.170425 4.351865 3.093670 2.572453 3.086751 4.515307 3.198400 3.922275 1.783220 0.000000 7.309352 2.204405 3.515445 4.818645 2.790829 1.106319 3.514994 6.041667 5.214050 4.649368 2.517713 3.785414 3.740736 5.038132 2.519709 3.768971 1.788021 1.787527 0.000000 6.474436 2.864781 3.485891 4.418002 2.187322 2.860417 1.107592 5.410564 5.477900 2.176755 3.864663 3.033480 4.336496 4.050550 2.543406 3.092810 3.888650 2.309569 3.105768 0.000000 4.920093 2.898582 2.851781 3.235047 2.188594 3.625267 1.108233 4.056348 4.489911 2.177030 3.863298 2.341897 3.895719 2.623845 3.093483 2.527308 4.507012 3.271495 4.201791 1.773926 0.000000 2.134534 4.170773 2.688252 2.192783 4.689191 5.069211 4.630049 1.112247 3.507091 5.778384 4.733733 2.400075 2.975994 2.543531 5.784369 4.605802 5.220836 4.960922 6.097032 5.072280 3.703354 0.000000 2.045630 4.316855 2.860189 2.192467 5.205175 5.259298 5.636826 1.104399 2.751393 6.878962 4.485946 3.177051 2.625996 3.082306 6.200839 5.032890 5.122364 5.473089 6.266736 6.093224 4.928797 1.797807 0.000000 2.602522 4.199716 3.528082 2.187979 4.594048 5.628879 5.514948 2.694932 1.104641 6.367241 3.864056 4.351015 3.785572 2.568659 5.370358 3.890668 5.770245 6.205891 6.295634 6.326672 5.138728 3.756764 2.925845 0.000000 3.546363 3.377158 2.778398 2.194800 4.327052 4.532850 5.430777 2.889172 1.107389 6.580706 2.865942 3.796752 2.586670 3.094844 5.009715 4.002113 4.401834 5.245554 5.227121 5.991511 5.196705 3.854548 2.662170 1.788574 0.000000 3.970352 2.922920 2.930244 2.210499 3.258766 4.367871 4.511174 3.509304 1.104801 5.370482 2.347487 3.925049 3.339074 2.478386 3.821539 2.620566 4.636743 5.112002 4.825377 5.271344 4.482834 4.369644 3.816928 1.789986 1.787870 0.000000 6.234352 4.306654 4.804537 4.740207 2.827573 5.199213 2.200123 5.810181 5.473718 1.106850 4.886023 4.696169 5.902843 3.786678 3.111008 2.589578 6.233058 5.116258 5.314511 3.105257 2.548418 5.739991 6.779806 5.910697 6.402497 5.039850 0.000000 7.528968 4.286949 5.208517 5.620999 2.832181 4.695679 2.198036 6.829755 6.319093 1.106433 4.892979 5.075862 6.204430 4.892486 2.570790 3.154807 5.799635 4.555420 4.495779 2.539816 3.103899 6.707551 7.672653 6.979190 7.071263 5.763806 1.784723 0.000000 7.074113 4.826405 5.265811 5.573834 3.533837 5.271966 2.205799 6.454127 6.607695 1.105653 5.664839 4.810188 6.308456 4.742848 3.786056 3.799358 6.329732 4.831997 5.391297 2.527149 2.521895 6.088241 7.397151 7.162548 7.423110 6.319941 1.787670 1.787282 0.000000 0.990897 5.234226 4.085791 2.712086 5.288751 6.547694 5.395178 2.019218 3.361866 6.083503 5.516621 4.189176 4.606066 2.490202 6.328682 4.690016 6.863980 6.646909 7.405479 6.211351 4.539774 2.409614 2.875902 2.925846 4.106002 4.117148 5.599407 7.030752 6.473547 0.000000 1.5620740 0.6426988 0.5345104 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= 138 138 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4838 LenP2D= 16558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.236769108430 -429.334191030087 -0.097421921656 -429.567929082763 -0.233738052676 -429.570006054320 -0.002076971557 -429.572744891477 -0.002738837156 -429.572786914792 -0.000042023315 -429.572791361923 -0.000004447131 -429.573025419642 -0.000234057720 -429.573025828133 -0.000000408491 -429.573025829805 -0.000000001671 -429.573025860573 -0.000000030769 -429.573025861336 -0.000000000763 -429.573025861407 -0.000000000071 -429.573025861433 -0.000000000026 -429.573025861 14 4.277969446245e+02 -2.159148510895e+03 7.215654560332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.93812952e-01 -1.09176088e-01 8.48776461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 0.033430683 -0.004975290 -0.008457849 0.000079638 -0.007940831 -0.000861982 -0.001698344 0.002188268 -0.003853246 -0.000296480 0.013069643 0.005474674 -0.002474582 0.007148630 0.000853354 0.002984020 0.001161428 0.002774454 0.001911417 0.000011933 -0.003864126 -0.015303078 0.006212862 0.002199028 -0.000429301 -0.001851165 -0.002772041 -0.002914320 -0.003762086 0.002395818 0.004006935 0.002601987 -0.007110533 -0.003128080 -0.003713586 0.006879011 0.004672016 0.006509658 0.001652094 -0.005575918 -0.008814103 -0.000123779 -0.006387317 0.001780925 -0.004504885 0.005585664 -0.005276436 -0.003590324 0.002560668 0.006690658 0.002080034 -0.002919438 -0.002356257 0.006461057 -0.006276741 0.001155627 -0.003321618 -0.003377869 0.004973628 0.004942436 0.006169718 -0.000159217 0.006185966 -0.008401234 0.001028766 0.011795319 0.004643406 0.004127538 -0.001364747 0.005806381 -0.003373352 -0.000491667 0.002517352 0.006957274 0.001124969 -0.005935702 0.001730702 -0.004365961 0.004004553 -0.004526467 -0.004553064 -0.005337149 0.000597642 -0.005060868 -0.003754149 -0.006065490 0.003802804 -0.004162748 -0.015132890 -0.004324329 0.033430683 0.006254964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.580162295031 -429.580187530373 -0.000025235342 -429.580187368550 0.000000161823 -429.580187602425 -0.000000233875 -429.580187603433 -0.000000001008 -429.580187603795 -0.000000000362 -429.580187603818 -0.000000000023 -429.580187604 7 4.271912151994e+02 -2.143393749990e+03 7.140768497660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 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 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 -18.752767 -9.935145 -9.900785 -9.897866 -9.888862 -9.888854 -9.885976 -9.881099 -9.878672 -9.875292 -0.917893 -0.742584 -0.707396 -0.676369 -0.609832 -0.604661 -0.598878 -0.539517 -0.516936 -0.477741 -0.434872 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0.03112 0.01438 -0.02249 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13238 0.85947 0.94864 0.90553 1.12934 0.99520 1.30624 0.42155 0.22419 0.51168 1.17435 0.81412 0.72202 0.57777 0.85413 0.86303 0.88562 0.00631 0.04073 0.07576 1.17432 0.81418 0.72169 0.65454 0.87035 0.89463 0.88483 0.09760 0.15430 0.17286 1.17435 0.81411 0.72537 0.55252 0.86520 0.88720 0.85725 0.02956 0.15021 0.00410 1.17432 0.81421 0.72325 0.63827 0.89973 0.87323 0.87527 0.15508 0.07421 0.15871 1.17426 0.81430 0.72344 0.70978 0.89932 0.89772 0.90396 0.20401 0.20940 0.20999 1.17429 0.81430 0.72407 0.60738 0.89972 0.87056 0.88319 0.17245 0.09169 0.14573 1.17445 0.81416 0.74114 0.63328 0.83741 0.84062 0.89216 0.12038 0.17462 0.13841 1.17425 0.81433 0.72350 0.70169 0.91928 0.90830 0.87901 0.22293 0.21635 0.16884 1.17426 0.81435 0.72430 0.69038 0.90317 0.88665 0.90828 0.20378 0.17140 0.21541 0.51849 0.27040 0.51437 0.29167 0.51279 0.29545 0.51658 0.28262 0.51364 0.29914 0.51553 0.28952 0.51127 0.27564 0.51162 0.27833 0.51115 0.27550 0.51550 0.27594 0.51619 0.28081 0.51579 0.29401 0.51600 0.27171 0.50794 0.25256 0.50998 0.28447 0.51260 0.27253 0.51081 0.28219 0.51077 0.27898 0.51128 0.27325 0.49146 0.18136 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 O 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 -0.434201 -0.013833 -0.439297 -0.059880 -0.386297 -0.746176 -0.383383 -0.366605 -0.728466 -0.691989 0.211111 0.193956 0.191752 0.200803 0.187223 0.194949 0.213089 0.210042 0.213344 0.208566 0.203002 0.190200 0.212288 0.239497 0.205545 0.214867 0.206997 0.210243 0.215472 0.327179 0.00000 -8.26908484e-01 -8.41486508e-02 7.09203147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1018 -0.2139 0.1803 2.1203 -79.2050 -62.2963 -65.8804 1.1166 0.0203 0.0071 -10.0778 6.8309 3.2468 1.1166 0.0203 0.0071 -53.7702 -8.7743 2.7606 17.4702 13.6596 -3.8434 3.5790 -0.8593 0.5354 4.5472 -2258.8861 -751.2136 -337.6359 38.2466 -18.2019 -53.0615 -5.5044 -0.9414 -4.2684 -444.3224 -385.1655 -187.4979 5.0968 -2.0708 -7.4283 0 -429.5801876 9.462E-9 3.023E-5 -7.4925718,5.0786283,2.4139436,0.8301794,0.015116,0.0053147 C01 [X(C9H20O1)] -0.8269085 -0.0841487 0.0709203 @ -0.000063845 0.000110899 0.000053018 0.000022337 -0.000019773 0.000065979 -0.000013739 0.000009737 -0.000041428 0.000009361 0.000037525 -0.000052493 -0.000012866 -0.000018029 -0.000003917 0.000027624 -0.000009775 -0.000000956 0.000020589 0.000014440 -0.000007269 0.000082409 -0.000092331 -0.000084093 -0.000025477 -0.000069058 0.000010203 -0.000021755 0.000006541 0.000000083 -0.000007097 0.000006005 -0.000010596 -0.000010672 -0.000004186 0.000020819 0.000012944 0.000022217 0.000006593 0.000000838 -0.000019872 -0.000026872 -0.000009332 0.000015873 0.000003666 0.000037073 -0.000013424 -0.000001814 0.000010151 0.000018927 0.000014577 0.000001108 -0.000005818 0.000020054 -0.000019217 0.000010575 -0.000005273 -0.000012541 0.000021835 0.000013638 -0.000001604 -0.000013619 0.000011878 -0.000042186 -0.000019133 0.000032090 0.000016173 0.000039048 -0.000018781 0.000023021 0.000016835 -0.000008459 0.000030712 0.000001186 0.000020661 -0.000026203 -0.000006624 -0.000004873 0.000011270 0.000003664 -0.000014353 -0.000018756 0.000016636 0.000005595 0.000002208 -0.000005528 0.000023042 -0.000022528 -0.000054775 -0.000020719 124.09570000000001 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087650 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24149.inp" -scrdir="/scratch/" chk=000087650-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087650 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 16 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 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 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 (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| 0.000107 0.000031 0.024555 0.006741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.590007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.5455054738 140 320 140 41 41 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 30 30 30 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 0 124.09570000000001 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.144646 0.000000 3.861530 1.554081 0.000000 2.522144 2.633686 1.552143 0.000000 5.484270 1.556913 2.601726 3.152502 0.000000 6.395957 1.548722 2.541704 3.969724 2.571532 0.000000 5.745651 2.632241 3.173366 3.754360 1.547502 3.206104 0.000000 1.474148 3.962597 2.529892 1.546809 4.558309 5.064472 4.841734 0.000000 3.030101 3.147745 2.580741 1.545406 3.730813 4.544707 4.762152 2.541724 0.000000 6.624063 3.989680 4.609773 4.897368 2.566498 4.584103 1.544733 5.973047 5.769331 0.000000 5.340955 1.110478 2.165699 2.870177 2.154852 2.154089 3.540537 4.277626 2.793133 4.721278 0.000000 4.072486 2.183327 1.110712 2.185681 2.897730 2.760493 2.892800 2.716462 3.528893 4.363824 3.082330 0.000000 4.152484 2.173111 1.111214 2.173767 3.538301 2.719718 4.188639 2.746654 2.837035 5.666306 2.476395 1.773947 0.000000 2.721785 2.886647 2.175333 1.113184 2.812117 4.303010 3.192562 2.156212 2.170101 4.090138 3.257702 2.511241 3.085199 0.000000 6.524293 2.176354 3.537980 4.159479 1.110329 2.761161 2.171681 5.615343 4.495417 2.762150 2.465261 3.881010 4.337378 3.851527 0.000000 4.969976 2.191793 2.882012 2.848316 1.109670 3.519571 2.172181 4.301541 3.201490 2.784503 2.439149 3.336920 3.861151 2.293008 1.770269 0.000000 6.554790 2.201113 2.786428 4.241788 3.533779 1.106240 4.234727 5.163090 4.677488 5.660034 2.484517 3.107274 2.498942 4.817382 3.754332 4.359749 0.000000 6.560081 2.209572 2.813155 4.292024 2.892355 1.106207 2.953055 5.196644 5.170424 4.351865 3.093670 2.572453 3.086751 4.515307 3.198399 3.922274 1.783219 0.000000 7.309351 2.204405 3.515445 4.818644 2.790829 1.106318 3.514993 6.041666 5.214050 4.649368 2.517713 3.785413 3.740736 5.038131 2.519708 3.768970 1.788021 1.787527 0.000000 6.474436 2.864781 3.485891 4.418002 2.187322 2.860417 1.107592 5.410563 5.477900 2.176755 3.864664 3.033480 4.336496 4.050549 2.543406 3.092810 3.888650 2.309569 3.105768 0.000000 4.920093 2.898583 2.851781 3.235047 2.188593 3.625268 1.108233 4.056348 4.489911 2.177030 3.863298 2.341897 3.895719 2.623845 3.093483 2.527308 4.507012 3.271495 4.201790 1.773926 0.000000 2.134534 4.170773 2.688252 2.192782 4.689190 5.069211 4.630049 1.112246 3.507090 5.778384 4.733733 2.400075 2.975994 2.543531 5.784369 4.605802 5.220836 4.960922 6.097032 5.072280 3.703354 0.000000 2.045631 4.316855 2.860189 2.192467 5.205175 5.259298 5.636826 1.104400 2.751393 6.878963 4.485946 3.177051 2.625996 3.082306 6.200840 5.032891 5.122364 5.473089 6.266736 6.093224 4.928797 1.797807 0.000000 2.602522 4.199716 3.528082 2.187979 4.594048 5.628879 5.514948 2.694933 1.104641 6.367242 3.864056 4.351016 3.785572 2.568659 5.370358 3.890669 5.770245 6.205891 6.295634 6.326672 5.138728 3.756764 2.925845 0.000000 3.546363 3.377158 2.778397 2.194799 4.327052 4.532851 5.430777 2.889172 1.107388 6.580706 2.865941 3.796752 2.586670 3.094844 5.009715 4.002113 4.401835 5.245554 5.227120 5.991510 5.196705 3.854547 2.662169 1.788574 0.000000 3.970352 2.922920 2.930243 2.210499 3.258766 4.367872 4.511174 3.509303 1.104801 5.370482 2.347486 3.925049 3.339074 2.478386 3.821539 2.620566 4.636743 5.112001 4.825376 5.271344 4.482833 4.369643 3.816927 1.789986 1.787870 0.000000 6.234352 4.306654 4.804537 4.740207 2.827573 5.199213 2.200123 5.810181 5.473718 1.106850 4.886023 4.696169 5.902843 3.786679 3.111007 2.589578 6.233058 5.116258 5.314510 3.105256 2.548418 5.739991 6.779806 5.910698 6.402497 5.039850 0.000000 7.528967 4.286950 5.208517 5.621000 2.832182 4.695680 2.198036 6.829755 6.319093 1.106432 4.892979 5.075862 6.204430 4.892486 2.570790 3.154807 5.799635 4.555421 4.495779 2.539816 3.103899 6.707551 7.672654 6.979190 7.071263 5.763806 1.784722 0.000000 7.074114 4.826405 5.265812 5.573834 3.533837 5.271966 2.205800 6.454127 6.607696 1.105654 5.664840 4.810188 6.308456 4.742848 3.786057 3.799359 6.329732 4.831997 5.391297 2.527149 2.521895 6.088241 7.397152 7.162549 7.423110 6.319941 1.787670 1.787282 0.000000 0.990896 5.234227 4.085791 2.712086 5.288751 6.547694 5.395178 2.019217 3.361866 6.083504 5.516621 4.189176 4.606065 2.490201 6.328683 4.690017 6.863980 6.646909 7.405478 6.211351 4.539774 2.409613 2.875902 2.925846 4.106002 4.117147 5.599408 7.030752 6.473548 0.000000 C9H20O 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 0 124.09570000000001 AuxInfo=1/0/N:10,6,9,7,5,3,8,2,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s1s4;s4;s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5620740 0.6426988 0.5345103 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= 5050 NPrTT= 24580 LenC2= 4838 LenP2D= 16558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.264468487683 -429.352713599254 -0.088245111571 -429.573573829690 -0.220860230436 -429.576329025179 -0.002755195489 -429.579820957165 -0.003491931986 -429.579870911043 -0.000049953879 -429.579875427565 -0.000004516522 -429.580197412896 -0.000321985331 -429.580198070141 -0.000000657245 -429.580198068215 0.000000001926 -429.580198116426 -0.000000048211 -429.580198117989 -0.000000001563 -429.580198118228 -0.000000000239 -429.580198118245 -0.000000000017 -429.580198118 14 4.271911813887e+02 -2.143393735828e+03 7.140768508471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 939524096 MDV= 890731382 LenX= 890731382 LenY= 890711341 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123559. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.47D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 6.80D+00 4.46D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 1.26D-02 1.17D-02. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.33D-06 8.70D-05. 31 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.84D-11 8.25D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.33D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 394 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.741 0.081 102.128 -1.208 -1.263 89.964 157.409 1.084 156.567 -1.667 -1.919 147.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108S 2017-06-15T12:37:09.000+02:00 -18.75277 -9.93515 -9.90079 -9.89787 -9.88886 -9.88886 -9.88598 -9.88110 -9.87867 -9.87529 -0.91789 -0.74258 -0.70740 -0.67637 -0.60983 -0.60466 -0.59888 -0.53952 -0.51694 -0.47774 -0.43487 -0.42386 -0.41164 -0.39478 -0.38961 -0.37189 -0.35792 -0.34938 -0.34149 -0.32611 -0.32309 -0.31480 -0.30909 -0.29885 -0.29345 -0.28690 -0.27475 -0.26495 -0.26192 -0.25547 -0.21170 0.04434 0.07353 0.08289 0.09128 0.09779 0.11231 0.12130 0.12646 0.13176 0.13915 0.13962 0.14372 0.14913 0.16332 0.17029 0.17651 0.18150 0.18471 0.18930 0.19578 0.19824 0.21214 0.21506 0.22106 0.22673 0.23125 0.24370 0.24663 0.25519 0.26753 0.27493 0.27592 0.29440 0.31279 0.31590 0.32913 0.34369 0.35114 0.36080 0.38130 0.38607 0.39891 0.40513 0.41564 0.42267 0.45038 0.45695 0.48246 0.48964 0.50777 0.51775 0.53212 0.55924 0.60898 0.65730 0.66322 0.71670 0.75040 0.80684 0.84819 0.87501 0.89075 0.90152 0.94244 0.97613 0.98915 0.99847 1.01279 1.02823 1.03741 1.05716 1.07273 1.08559 1.08946 1.10126 1.11252 1.11767 1.16585 1.18253 1.19336 1.21159 1.24579 1.25935 1.27952 1.31883 1.32945 1.40649 1.48679 1.66693 22.46166 22.52813 22.58385 22.62258 22.65013 22.65949 22.67627 22.68098 22.69517 41.49547 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 O 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 -0.434200 -0.013853 -0.439250 -0.059981 -0.386320 -0.746164 -0.383379 -0.366586 -0.728428 -0.691995 0.211117 0.193952 0.191747 0.200835 0.187225 0.194957 0.213087 0.210041 0.213343 0.208567 0.203000 0.190202 0.212288 0.239495 0.205540 0.214863 0.207000 0.210246 0.215473 0.327179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.107020 0.197264 -0.053551 0.140854 -0.004138 -0.109693 0.028187 0.035904 -0.068530 -0.059276 0.00000 8.27375567e-01 -7.46328533e-02 -7.62066831e-02 1.10740764e+02 8.09955596e-02 1.02127618e+02 -1.20756290e+00 -1.26309831e+00 8.99637060e+01 -9.6906 0.0003 0.0006 0.0007 16.7877 25.9287 50.5882 59.2060 74.7678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2210 58.9234 74.6850 113.4294 136.0592 165.0069 204.9693 213.2111 229.0639 240.5462 260.8936 289.6351 314.4295 322.9988 351.6940 415.5667 441.6363 533.3313 546.6054 737.1723 791.2779 822.6653 852.6134 875.4924 896.9209 904.7272 930.2042 972.1091 975.3518 1007.2871 1011.1775 1048.2158 1055.4837 1086.7169 1110.7898 1148.3059 1152.5042 1176.0366 1192.3163 1229.6804 1248.3231 1277.2848 1287.5286 1294.4075 1309.8375 1330.7689 1340.5575 1347.9840 1361.6033 1362.9310 1369.2845 1385.1651 1387.7382 1389.7269 1461.8919 1466.2120 1470.4309 1475.5762 1476.6741 1477.0274 1477.6230 1482.1596 1486.8293 1489.3709 2937.9923 2947.1358 2950.7152 2954.4179 2967.1293 2970.0843 2971.7098 2973.6463 2978.9771 3000.0986 3006.2824 3031.1705 3060.1915 3064.1445 3065.9375 3068.0508 3068.6923 3070.4591 3081.8929 3555.9106 3.4183 2.6604 1.7583 2.6059 2.9942 2.1351 1.9252 1.1707 1.2677 1.1526 2.2287 2.1468 2.2236 1.5088 2.5655 2.2729 1.9082 2.8013 2.3832 1.1162 2.7174 2.0368 1.4742 1.7605 1.4756 1.2985 2.0868 1.8736 2.5684 1.3254 1.8150 2.1557 1.6110 1.6776 1.8274 2.1225 2.2049 1.9900 1.6226 1.4640 1.2797 1.1658 1.3638 1.1411 1.2344 1.4455 1.3968 1.3341 1.4569 1.4337 1.2254 1.2198 1.2252 1.2230 1.0799 1.0631 1.0739 1.0546 1.0525 1.0602 1.0501 1.0546 1.0569 1.0779 1.0785 1.0683 1.0644 1.0634 1.0612 1.0357 1.0475 1.0403 1.0592 1.0988 1.0994 1.1019 1.0969 1.0992 1.0992 1.0990 1.0989 1.0995 1.0995 1.0660 0.0051 0.0054 0.0058 0.0198 0.0327 0.0343 0.0477 0.0314 0.0392 0.0393 0.0894 0.1061 0.1295 0.0927 0.1870 0.2313 0.2193 0.4695 0.4195 0.3574 1.0024 0.8122 0.6314 0.7951 0.6994 0.6262 1.0639 1.0432 1.4396 0.7923 1.0934 1.3955 1.0574 1.1673 1.3285 1.6490 1.7255 1.6216 1.3591 1.3043 1.1749 1.1206 1.3320 1.1265 1.2478 1.5083 1.4789 1.4283 1.5914 1.5691 1.3536 1.3790 1.3902 1.3917 1.3597 1.3466 1.3681 1.3529 1.3523 1.3627 1.3508 1.3650 1.3766 1.4087 5.4848 5.4669 5.4600 5.4689 5.5047 5.3830 5.4501 5.4200 5.5380 5.8271 5.8542 5.9649 6.0522 6.0808 6.0879 6.0952 6.0969 6.1072 6.1530 7.9419 0.7584 0.7851 0.1449 3.6316 0.7462 0.0374 0.0412 0.0227 1.1775 1.9619 5.8908 17.2921 53.6746 62.3612 0.3415 14.1426 13.9502 7.3214 3.2589 9.4438 1.1653 3.9270 1.1687 4.4259 2.5283 14.8716 2.9825 56.4996 60.6367 4.3857 0.0611 0.5293 4.3516 4.7757 16.6892 1.5084 1.7431 11.7076 4.6892 3.1610 0.8994 4.4759 3.1159 0.4816 3.0634 1.8015 1.4812 4.8662 5.5180 0.3046 22.5421 11.7770 17.9035 16.3813 1.6041 6.7178 3.2774 2.2603 8.4101 10.5261 6.3507 1.7006 16.0455 28.1833 16.2172 32.0208 65.0061 15.4130 28.3804 57.3319 25.5271 27.8790 46.1389 12.7561 65.7284 33.0531 10.3181 37.3542 40.0929 109.9110 69.1798 60.0906 26.4887 5.9837 8 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 -0.17 0.14 0.02 -0.02 -0.09 0.01 0.00 -0.10 -0.01 -0.06 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