Gaussian 09 GINC-KIMIK2030 CBGUSER 000110698 EM64L-G09RevD.01 9-Aug-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 152.17199999999997 0 1 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7456.inp" -scrdir="/scratch/" chk=000110698.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 000110698 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 32 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 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 5 6 12 7 8 9 10 11 7 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.8412 1.8416 1.5597 1.5425 1.5425 1.0977 1.5395 1.5395 1.5286 1.5386 1.5385 1.5337 1.0948 1.0981 1.5336 1.0981 1.0949 1.0982 1.0981 1.0981 1.0982 1.0962 1.0962 1.0964 1.0951 1.097 1.0962 1.0962 1.097 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 5 5 6 1 1 1 7 7 8 1 1 1 2 2 10 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 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 11 11 11 11 11 11 4 5 6 12 6 12 12 7 8 9 8 9 9 2 10 11 10 11 11 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 98.7047 112.2551 112.2522 108.9253 106.5613 108.3523 108.3485 108.0269 108.0268 108.4535 110.1269 111.0468 111.0456 110.1243 107.5678 107.5735 111.6587 111.6615 108.0756 111.3914 111.6299 109.2226 110.3072 108.8825 105.1832 111.3888 109.2139 111.6342 108.8846 110.3152 105.1797 112.2097 109.7634 110.9089 108.4948 109.6408 105.5822 112.2129 110.9094 109.7686 109.6392 108.489 105.5803 110.6698 111.7374 111.7296 107.1847 107.1837 108.1114 112.8431 111.6166 110.5148 106.9749 107.5378 107.0735 110.516 111.6204 112.8414 107.0746 107.5353 106.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 4 3 3 3 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 8 9 2 10 11 1 10 11 1 10 11 1 10 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 59.5735 -59.5342 -179.9796 -0.0315 121.8603 -121.9303 -59.9852 -179.4175 59.456 60.0279 -59.4043 179.4692 -179.982 60.5858 -60.5407 62.9643 -60.8356 -176.7255 -60.3042 175.8958 60.0059 -176.7064 59.4936 -56.3962 -62.9259 176.7687 60.8858 60.3444 -59.961 -175.8439 176.7492 56.4438 -59.4391 -65.7771 173.5068 57.2227 51.9894 -68.7267 174.9892 175.4133 54.6972 -61.5869 65.8149 -57.1854 -173.4706 -51.9516 -174.9519 68.7628 -175.3763 61.6234 -54.6618 -179.9994 -60.6344 60.6419 -61.4469 57.9181 179.1944 61.4488 -179.1862 -57.9098 -55.9187 64.5913 -176.3656 65.0141 -174.4759 -55.4329 -171.7977 -51.2877 67.7553 176.3711 -64.5813 55.9275 55.4329 174.4805 -65.0107 -67.7536 51.2941 171.8028 4.4504 125.8965 -119.2611 128.997 -109.5569 5.2855 -116.0599 5.3862 120.2287 -4.5186 119.1946 -125.9692 115.9806 -120.3062 -5.4701 -129.0748 -5.3616 109.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27312 LenC2= 5555 LenP2D= 19071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00278 0.00293 0.00388 0.00558 0.00848 0.01782 0.01961 0.02700 0.03484 0.03493 0.04091 0.04333 0.04556 0.04676 0.04759 0.05057 0.05205 0.05278 0.05355 0.05372 0.05499 0.05578 0.05581 0.05656 0.06031 0.06447 0.07790 0.08112 0.08138 0.08148 0.08190 0.08408 0.08488 0.09549 0.09879 0.10887 0.12110 0.13095 0.13118 0.14845 0.15532 0.16000 0.16000 0.16000 0.16000 0.16001 0.16034 0.16153 0.16333 0.17859 0.18746 0.21837 0.24947 0.26211 0.26728 0.26925 0.28340 0.28595 0.28649 0.28979 0.29810 0.31812 0.33791 0.33881 0.33888 0.33892 0.33895 0.33904 0.33989 0.34021 0.34083 0.34095 0.34098 0.34107 0.34228 0.34232 0.34257 0.34264 0.34539 0.35491 RFO step: Lambda=-9.13981076D-07. 1 2 3 0.00161078 0.00000286 0.00000000 0.00000304 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.64465 3.67204 2.94931 2.93871 2.93874 2.10111 2.92326 2.92323 2.90542 2.92164 2.92164 2.95542 2.08536 2.09183 2.95539 2.09184 2.08536 2.09730 2.08750 2.08750 2.09730 2.09277 2.08807 2.08807 2.08199 2.08794 2.09565 2.09564 2.08795 2.08199 1.70903 1.97877 1.97886 1.84613 1.87683 1.88990 1.88989 1.88837 1.88830 1.84799 1.92228 1.95649 1.95649 1.87825 1.87898 1.87886 1.95989 1.95987 1.90434 1.95003 1.93289 1.87552 1.93098 1.91666 1.85445 1.95005 1.87544 1.93295 1.91664 1.93101 1.85445 1.95091 1.88463 1.89548 1.92385 1.93810 1.86813 1.95088 1.89545 1.88468 1.93817 1.92383 1.86810 1.91743 1.94149 1.94147 1.88701 1.88702 1.88767 1.95681 1.92367 1.92563 1.87420 1.89711 1.88424 1.92565 1.92366 1.95678 1.88425 1.89712 1.87420 1.04131 -1.04100 -3.14141 -0.00032 2.11589 -2.11643 -1.07307 -3.13786 0.99156 1.07345 -0.99134 3.13808 -3.14138 1.07701 -1.07676 1.18729 -0.97388 -2.99234 -1.01450 3.10752 1.08906 -3.05304 1.06898 -0.94948 -1.18657 2.99313 0.97469 1.01517 -1.08832 -3.10676 3.05371 0.95023 -1.06822 -1.11904 3.04517 1.02518 0.94168 -1.17729 3.08590 3.13288 1.01390 -1.00609 1.11973 -1.02452 -3.04449 -0.94103 -3.08528 1.17793 -3.13223 1.00670 -1.01326 -3.14156 -1.05279 1.05286 -1.08609 1.00268 3.10833 1.08624 -3.10818 -1.00253 -1.01269 1.07404 -3.12985 1.05166 3.13839 -1.06549 -3.04697 -0.96023 1.11906 3.12974 -1.07413 1.01258 1.06548 -3.13839 -1.05168 -1.11909 0.96023 3.04693 0.04419 2.14033 -2.07558 2.20643 -1.98061 0.08666 -2.03517 0.06097 2.12825 -0.04532 2.07443 -2.14149 2.03393 -2.12950 -0.06225 -2.20767 -0.08791 1.97934 -0.00003 0.00004 0.00010 0.00006 0.00006 -0.00009 -0.00006 -0.00006 -0.00013 -0.00007 -0.00007 -0.00001 0.00002 0.00005 -0.00001 0.00005 0.00003 0.00006 0.00005 0.00005 0.00006 0.00000 0.00003 0.00003 0.00001 0.00004 0.00004 0.00005 0.00004 0.00000 0.00002 0.00004 0.00003 0.00002 -0.00006 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00009 0.00010 -0.00015 -0.00003 0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00005 0.00007 0.00004 -0.00005 -0.00006 -0.00006 0.00004 0.00007 0.00006 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00005 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00008 0.00008 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00008 -0.00008 -0.00006 0.00003 0.00006 -0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00005 -0.00003 0.00001 -0.00006 0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00005 -0.00018 0.00001 0.00019 -0.00018 -0.00018 0.00005 -0.00013 -0.00013 0.00013 -0.00010 -0.00010 0.00024 -0.00010 -0.00006 0.00024 -0.00006 -0.00010 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00007 -0.00005 -0.00002 -0.00002 -0.00005 -0.00007 0.00014 0.00003 0.00002 0.00033 -0.00051 0.00008 0.00008 -0.00010 -0.00010 0.00016 -0.00018 0.00011 0.00011 0.00017 0.00001 0.00002 0.00010 0.00011 -0.00041 0.00015 -0.00020 -0.00008 0.00016 0.00008 -0.00014 0.00015 -0.00008 -0.00020 0.00009 0.00016 -0.00014 0.00014 -0.00022 -0.00005 0.00005 0.00014 -0.00008 0.00014 -0.00005 -0.00022 0.00014 0.00005 -0.00008 0.00012 0.00001 0.00001 -0.00006 -0.00006 -0.00003 0.00000 -0.00007 0.00008 -0.00003 0.00003 -0.00002 0.00008 -0.00007 0.00000 -0.00002 0.00003 -0.00003 -0.00016 0.00017 0.00001 -0.00001 0.00022 -0.00025 0.00033 0.00015 0.00052 -0.00031 -0.00049 -0.00013 0.00001 -0.00017 0.00019 -0.00064 -0.00081 -0.00049 -0.00030 -0.00047 -0.00016 -0.00016 -0.00033 -0.00002 0.00063 0.00049 0.00080 0.00030 0.00016 0.00047 0.00016 0.00002 0.00033 -0.00013 -0.00014 0.00010 -0.00041 -0.00043 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-0.00097 -0.00123 -0.00148 -0.00126 -0.00020 -0.00045 -0.00023 0.00083 0.00083 0.00104 0.00118 0.00118 0.00139 0.00015 0.00015 0.00036 -0.00101 -0.00113 -0.00079 -0.00095 -0.00106 -0.00073 -0.00120 -0.00131 -0.00098 0.00095 0.00074 0.00107 0.00089 0.00068 0.00101 0.00114 0.00093 0.00126 0.00000 -0.00021 0.00021 0.00003 -0.00018 0.00024 -0.00005 -0.00026 0.00016 0.00319 0.00354 0.00348 0.00335 0.00369 0.00363 0.00474 0.00509 0.00503 -0.00359 -0.00366 -0.00332 -0.00382 -0.00388 -0.00355 -0.00517 -0.00524 -0.00490 0.00117 0.00185 0.00051 0.00148 0.00216 0.00082 0.00082 0.00150 0.00017 -0.00108 -0.00042 -0.00177 -0.00071 -0.00006 -0.00140 -0.00135 -0.00069 -0.00204 3.64478 3.67302 2.94925 2.93891 2.93892 2.10084 2.92303 2.92301 2.90484 2.92137 2.92138 2.95527 2.08546 2.09191 2.95525 2.09192 2.08547 2.09748 2.08757 2.08757 2.09749 2.09276 2.08810 2.08810 2.08201 2.08801 2.09576 2.09576 2.08801 2.08200 1.70863 1.97925 1.97925 1.84669 1.87612 1.88952 1.88950 1.88835 1.88829 1.84824 1.92242 1.95632 1.95631 1.87836 1.87822 1.87815 1.96074 1.96080 1.90378 1.94980 1.93317 1.87600 1.93114 1.91650 1.85392 1.94981 1.87593 1.93320 1.91650 1.93116 1.85392 1.95114 1.88523 1.89599 1.92351 1.93787 1.86735 1.95112 1.89596 1.88529 1.93793 1.92348 1.86732 1.91753 1.94163 1.94162 1.88672 1.88672 1.88784 1.95727 1.92415 1.92591 1.87398 1.89648 1.88381 1.92593 1.92414 1.95726 1.88381 1.89650 1.87396 1.04143 -1.04103 -3.14138 -0.00037 2.11648 -2.11725 -1.07287 -3.13730 0.99149 1.07338 -0.99105 3.13774 -3.14135 1.07741 -1.07699 1.18635 -0.97506 -2.99331 -1.01573 3.10604 1.08780 -3.05324 1.06853 -0.94971 -1.18574 2.99396 0.97573 1.01635 -1.08714 -3.10537 3.05386 0.95038 -1.06785 -1.12005 3.04404 1.02438 0.94074 -1.17836 3.08517 3.13168 1.01259 -1.00707 1.12068 -1.02378 -3.04342 -0.94014 -3.08460 1.17895 -3.13109 1.00763 -1.01200 -3.14156 -1.05300 1.05306 -1.08606 1.00250 3.10856 1.08619 -3.10843 -1.00237 -1.00950 1.07758 -3.12637 1.05501 -3.14110 -1.06186 -3.04222 -0.95515 1.12410 3.12615 -1.07779 1.00926 1.06166 3.14091 -1.05523 -1.12426 0.95499 3.04203 0.04535 2.14218 -2.07507 2.20791 -1.97845 0.08748 -2.03435 0.06248 2.12841 -0.04640 2.07401 -2.14326 2.03322 -2.12956 -0.06365 -2.20902 -0.08861 1.97731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000040 0.009949 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003772e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 5 6 12 7 8 9 10 11 7 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.9287 1.9432 1.5607 1.5551 1.5551 1.1119 1.5469 1.5469 1.5375 1.5461 1.5461 1.5639 1.1035 1.107 1.5639 1.107 1.1035 1.1098 1.1047 1.1047 1.1098 1.1074 1.105 1.105 1.1017 1.1049 1.109 1.109 1.1049 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 4 4 4 5 5 6 1 1 1 7 7 8 1 1 1 2 2 10 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 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 11 11 11 11 11 11 4 5 6 12 6 12 12 7 8 9 8 9 9 2 10 11 10 11 11 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 97.9204 113.3752 113.3802 105.7752 107.5346 108.283 108.2827 108.1954 108.1917 105.8823 110.1383 112.0988 112.0984 107.6156 107.6578 107.6508 112.2934 112.2923 109.1104 111.7287 110.7464 107.4594 110.6368 109.8167 106.2523 111.7295 107.4547 110.7496 109.8155 110.6386 106.252 111.7788 107.9811 108.603 110.2287 111.0451 107.0359 111.777 108.6013 107.9843 111.0487 110.2272 107.0342 109.8604 111.2389 111.2382 108.1179 108.1181 108.1556 112.117 110.218 110.3304 107.3837 108.6963 107.9592 110.3314 110.2177 112.1152 107.9597 108.697 107.3837 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 4 3 3 3 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 8 9 2 10 11 1 10 11 1 10 11 1 10 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 59.6626 -59.6446 -179.9898 -0.0182 121.2314 -121.2626 -61.4826 -179.7863 56.8119 61.5041 -56.7996 179.7986 -179.9881 61.7082 -61.6936 68.0266 -55.799 -171.4485 -58.1265 178.0479 62.3984 -174.9263 61.2481 -54.4014 -67.9855 171.4937 55.8455 58.1647 -62.3561 -178.0043 174.9648 54.444 -61.2043 -64.1163 174.4751 58.7382 53.9546 -67.454 176.8091 179.5009 58.0923 -57.6446 64.156 -58.7005 -174.4362 -53.9171 -176.7737 67.4907 -179.4636 57.6798 -58.0558 -179.9981 -60.3204 60.3243 -62.2284 57.4493 178.094 62.2368 -178.0855 -57.4407 -58.023 61.538 -179.3269 60.2558 -180.1833 -61.0482 -174.5783 -55.0174 64.1177 179.321 -61.5429 58.0166 61.0473 180.1834 -60.2571 -64.1192 55.0169 174.5765 2.5317 122.6319 -118.9221 126.419 -113.4808 4.9652 -116.6066 3.4935 121.9396 -2.5965 118.8563 -122.6986 116.5356 -122.0116 -3.5664 -126.49 -5.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 152.17199999999997 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792940 0.000000 1.841238 2.680564 0.000000 1.841601 1.559664 2.794280 0.000000 3.205091 1.542452 2.550961 2.575643 0.000000 3.205544 1.542479 2.550911 2.575622 2.472801 0.000000 2.741283 2.541095 1.539505 3.082018 1.533720 2.931336 0.000000 2.741255 2.541010 1.539469 3.081491 2.931690 1.533637 2.524101 0.000000 2.740182 4.208502 1.528608 4.180348 3.899911 3.899801 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22738 0.97753 1.00777 1.06015 0.87874 1.78927 1.79572 1.81248 0.21252 0.21209 0.20882 0.58194 0.65781 0.87963 0.25936 0.51276 0.93033 1.17433 0.81403 0.72252 0.57538 0.89308 0.85739 0.86324 0.11682 0.05908 -0.01744 1.17439 0.81394 0.71222 0.64046 0.83429 0.84697 0.88424 0.05084 0.07288 0.05816 1.17441 0.81399 0.71037 0.65495 0.83451 0.84282 0.88019 0.05152 0.07748 0.08035 1.17425 0.81416 0.72077 0.63457 0.87619 0.90289 0.89817 0.12757 0.17860 0.16961 1.17425 0.81416 0.72076 0.63463 0.87622 0.90286 0.89813 0.12759 0.17862 0.16953 1.17427 0.81416 0.72328 0.58941 0.89209 0.89333 0.88554 0.17536 0.15625 0.15069 1.17427 0.81416 0.72328 0.58938 0.89215 0.89344 0.88540 0.17537 0.15658 0.15038 1.17422 0.81424 0.72470 0.70315 0.87277 0.91618 0.93483 0.14380 0.21467 0.24351 1.17425 0.81420 0.72680 0.67618 0.90268 0.92355 0.88716 0.18929 0.23669 0.17178 1.17425 0.81420 0.72680 0.67616 0.90265 0.92358 0.88723 0.18919 0.23670 0.17185 0.52075 0.25873 0.52207 0.23894 0.52007 0.26755 0.52005 0.26760 0.52205 0.23896 0.51965 0.27091 0.51745 0.23344 0.51742 0.23345 0.51966 0.27091 0.51326 0.27317 0.51265 0.25556 0.51261 0.25565 0.51494 0.24455 0.51325 0.26240 0.51496 0.27749 0.51495 0.27749 0.51325 0.26240 0.51495 0.24453 0.1425 2.0207 -0.0021 2.0257 -73.0693 -79.6705 -76.3734 0.2872 -0.0002 0.0035 3.3017 -3.2994 -0.0023 0.2872 -0.0002 0.0035 3.9081 41.3364 -0.0294 0.8881 8.9648 -0.0065 2.0582 10.9487 -0.0175 0.0004 -1226.3036 -676.7125 -549.3769 3.5283 -0.0042 6.4024 0.0333 0.0096 0.0538 -300.9678 -305.0868 -210.9003 -0.0164 -0.0083 -4.4763 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 0 152.17199999999997 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836766 0.000000 1.928665 2.714360 0.000000 1.943159 1.560707 2.920352 0.000000 3.254648 1.555100 2.575674 2.603847 0.000000 3.255020 1.555116 2.575623 2.603935 2.508772 0.000000 2.824172 2.581669 1.546920 3.191578 1.563939 2.967828 0.000000 2.824096 2.581684 1.546904 3.191257 2.968254 1.563927 2.536453 0.000000 2.776073 4.251695 1.537484 4.293349 3.949214 3.949167 2.558578 2.558559 0.000000 2.826439 2.580084 3.988605 1.546067 3.976020 3.080450 4.585001 3.824822 5.250354 0.000000 2.826312 2.580066 3.988845 1.546063 3.080438 3.976070 3.825589 4.584890 5.250638 2.519080 0.000000 3.813896 1.111858 3.820131 2.148386 2.177018 2.177028 3.527823 3.527855 5.357424 2.782131 2.781986 0.000000 3.625038 2.202700 3.358020 2.834722 1.103524 3.486049 2.209116 3.992004 4.633093 4.279701 2.708531 2.529336 0.000000 4.270960 2.162552 3.286941 3.527255 1.106950 2.722588 2.201145 3.332178 4.572196 4.736848 4.028011 2.435475 1.768289 0.000000 4.270994 2.162505 3.286378 3.527326 2.722145 1.106952 3.330907 2.201120 4.571583 4.028350 4.736818 2.435686 3.724705 2.465724 0.000000 3.626254 2.202757 3.358433 2.835235 3.486060 1.103525 3.991900 2.209129 4.633563 2.709006 4.280011 2.529106 4.358630 3.724864 1.768288 0.000000 3.811919 3.340869 2.164417 4.204228 2.208615 3.388935 1.109844 2.813287 2.764911 5.523978 4.886866 4.189712 2.909945 2.323824 3.448158 4.466261 0.000000 2.952964 3.320148 2.168751 3.564424 2.215165 3.965184 1.104656 3.486511 2.769150 5.047948 3.824017 4.217199 2.351254 2.956315 4.400758 4.931737 1.780556 0.000000 2.952476 3.319747 2.168714 3.563399 3.965288 2.215199 3.486485 1.104656 2.769381 3.822362 5.047058 4.216795 4.931340 4.401846 2.956718 2.351389 3.811901 4.311299 0.000000 3.811853 3.341311 2.164447 4.204210 3.390102 2.208586 2.813654 1.109845 2.764647 4.886199 5.524330 4.190220 4.467279 3.450417 2.323801 2.909510 2.635122 3.812047 1.780537 0.000000 3.788328 4.754039 2.178807 5.095592 4.264765 4.264565 2.824246 2.824297 1.107448 6.080145 6.080502 5.814708 5.029607 4.647897 4.647062 5.029740 2.572768 3.148964 3.149469 2.572573 0.000000 2.947697 4.759531 2.194456 4.607704 4.267210 4.764354 2.806337 3.523422 1.104958 5.689445 5.278667 5.855267 4.720484 4.991547 5.415070 5.485405 3.103984 2.560652 3.778016 3.787914 1.791212 0.000000 2.947725 4.759523 2.194446 4.607579 4.764391 4.267306 3.523436 2.806242 1.104957 5.278221 5.689513 5.855262 5.484833 5.415774 4.991255 4.721176 3.788057 3.777901 2.560825 3.103420 1.791214 1.789621 0.000000 2.995418 2.860417 3.868487 2.210607 4.310986 2.759171 4.735779 3.366299 5.024418 1.101740 3.497272 3.187955 4.849478 4.968773 3.729036 2.111446 5.554148 5.348225 3.120845 4.395825 5.787307 5.634584 4.890836 0.000000 3.001758 3.536224 4.553842 2.189022 4.785920 4.093243 5.239803 4.607799 5.635515 1.104892 2.719751 3.781884 4.953488 5.652563 5.089970 3.722262 6.247994 5.526410 4.467310 5.707296 6.577641 5.935556 5.553411 1.778203 0.000000 3.835987 2.842610 4.825593 2.193515 4.290755 3.440376 5.202465 4.518320 6.190624 1.108968 2.798343 2.588586 4.500886 4.892546 4.180629 2.972661 6.093515 5.710622 4.615334 5.497747 6.947454 6.651182 6.288586 1.796368 1.790589 0.000000 3.835894 2.842595 4.825797 2.193523 3.440458 4.290725 4.519030 5.202330 6.190873 2.798369 1.108966 2.588428 2.972654 4.180219 4.892568 4.500900 5.498292 4.616901 5.709686 6.093902 6.947775 6.289001 6.651215 3.832386 3.103380 2.620397 0.000000 3.001642 3.536210 4.554048 2.189017 4.093192 4.785995 4.608588 5.239563 5.635775 2.719742 1.104894 3.781778 3.721649 5.089655 5.652587 4.953955 5.708045 4.469077 5.525308 6.248124 6.577965 5.553896 5.935557 3.726224 2.451781 3.103344 1.790593 0.000000 2.995166 2.860376 3.868878 2.210582 2.759131 4.311049 3.367279 4.735922 5.024891 3.497259 1.101741 3.187740 2.110742 3.728582 4.968571 4.849782 4.396906 3.122696 5.347688 5.554869 5.787919 4.891425 5.634834 4.373436 3.726216 3.832362 1.796375 1.778204 0.000000 1.3761860 0.8905935 0.8160122 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5671 NPrTT= 27312 LenC2= 5548 LenP2D= 18926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.68D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -788.972682458018 -789.057022673918 -0.084340215901 -789.277329922982 -0.220307249064 -789.280899857037 -0.003569934054 -789.286593708448 -0.005693851411 -789.286614036552 -0.000020328104 -789.286619375738 -0.000005339186 -789.286714255943 -0.000094880205 -789.286714641144 -0.000000385201 -789.286714621180 0.000000019964 -789.286714664122 -0.000000042942 -789.286714664771 -0.000000000649 -789.286714664894 -0.000000000123 -789.286714664888 0.000000000005 -789.286714665 14 7.865945841336e+02 -3.472797005281e+03 1.087298431285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60531699e-02 7.94991159e-01 -8.19459991e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006703723 -0.038040278 0.000058769 0.005408903 -0.000788726 -0.000014978 0.018425081 0.012186637 -0.000001632 -0.022691753 0.013918904 -0.000061480 -0.006417035 0.004719029 0.003316799 -0.006443228 0.004788916 -0.003313534 0.007340762 0.000983814 0.004631273 0.007345184 0.000938774 -0.004701780 0.000207263 -0.003476287 -0.000057223 -0.002173953 0.002919546 -0.004208146 -0.002195328 0.002917390 0.004220359 -0.008229801 0.001152069 0.000003166 -0.005406253 -0.001369825 0.004069800 -0.001266242 0.006382805 -0.002988470 -0.001269699 0.006348252 0.002980712 -0.005387353 -0.001372709 -0.004040767 0.008174277 0.001737775 -0.002104508 0.001273645 -0.007275883 0.000547364 0.001273777 -0.007259073 -0.000503435 0.008193003 0.001735638 0.002092991 0.004025476 0.005923575 -0.000006925 -0.000751585 -0.003959237 0.004692353 -0.000752001 -0.003929352 -0.004627815 0.004214218 0.000257690 -0.003248161 -0.000478614 -0.005577634 0.001817384 -0.006434949 0.005731381 0.000166215 -0.006431782 0.005724549 -0.000184981 -0.000480702 -0.005583626 -0.001811361 0.004224967 0.000265888 0.003278009 0.038040278 0.006799207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.296568506592 -789.296589781841 -0.000021275249 -789.296589446434 0.000000335407 -789.296590168772 -0.000000722338 -789.296590180053 -0.000000011280 -789.296590181643 -0.000000001590 -789.296590181684 -0.000000000041 -789.296590181697 -0.000000000014 -789.296590182 8 7.859349984633e+02 -3.445899038659e+03 1.074290347593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -88.047388 -9.933407 -9.931711 -9.904247 -9.890415 -9.890404 -9.889708 -9.889693 -9.883459 -9.880307 -9.880292 -7.648636 -5.671555 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97831 1.00771 1.06262 0.89209 1.78862 1.79435 1.81197 0.21305 0.21272 0.20927 0.56683 0.63352 0.86779 0.31964 0.54784 0.95892 1.17437 0.81403 0.72200 0.58411 0.88491 0.85583 0.85781 0.09640 0.06878 -0.01489 1.17451 0.81393 0.71454 0.64643 0.80676 0.82730 0.87937 0.06998 0.07899 0.05680 1.17454 0.81398 0.71358 0.65416 0.80771 0.81978 0.87470 0.08221 0.09155 0.04949 1.17430 0.81417 0.72024 0.65004 0.86452 0.89779 0.89084 0.12532 0.17322 0.15950 1.17430 0.81418 0.72023 0.65005 0.86454 0.89779 0.89082 0.12533 0.17321 0.15946 1.17432 0.81418 0.72312 0.60668 0.87928 0.88748 0.88173 0.17001 0.15064 0.14875 1.17432 0.81418 0.72312 0.60667 0.87931 0.88758 0.88160 0.17003 0.15096 0.14848 1.17425 0.81426 0.72338 0.71250 0.86914 0.90851 0.93038 0.14362 0.20771 0.24122 1.17427 0.81424 0.72556 0.68684 0.89694 0.91894 0.88424 0.18569 0.23322 0.16926 1.17427 0.81424 0.72556 0.68683 0.89692 0.91896 0.88424 0.18564 0.23326 0.16926 0.51507 0.28179 0.51781 0.25451 0.51597 0.28185 0.51597 0.28185 0.51781 0.25453 0.51418 0.28355 0.51437 0.24276 0.51437 0.24269 0.51418 0.28357 0.50873 0.28386 0.50887 0.26115 0.50887 0.26115 0.51223 0.25073 0.50984 0.26727 0.50928 0.28947 0.50928 0.28947 0.50984 0.26727 0.51223 0.25074 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 S C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.166379 -0.043362 -0.068603 -0.081685 -0.469926 -0.469899 -0.436193 -0.436257 -0.724962 -0.689210 -0.689200 0.203142 0.227677 0.202179 0.202181 0.227664 0.202270 0.242873 0.242943 0.202253 0.207404 0.229983 0.229985 0.237041 0.222894 0.201247 0.201249 0.222895 0.237037 0.00000 3.09016141e-02 8.16200898e-01 -7.71372716e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0785 2.0746 -0.0020 2.0761 -72.6762 -79.8669 -76.8774 0.1274 0.0001 0.0026 3.7973 -3.3934 -0.4039 0.1274 0.0001 0.0026 2.4445 42.4658 -0.0127 0.3819 9.6064 -0.0044 1.4614 10.7528 -0.0119 0.0003 -1285.9648 -689.3860 -559.8433 5.9834 -0.0121 9.0882 0.0359 0.0057 0.0594 -314.2707 -317.6928 -215.7280 -0.0083 -0.0147 -5.0795 0 -789.2965902 7.444E-9 8.918E-5 2.8232169,-2.5229191,-0.3002978,0.0947171,0.0001036,0.0019554 C01 [X(C10H18S1)] 0.0309016 0.8162009 -0.0007714 @ 0.000058350 -0.000040844 -0.000001200 -0.000174716 -0.000151006 0.000000161 -0.000049816 -0.000093250 -0.000000104 -0.000057077 0.000289940 0.000001007 0.000087430 0.000063874 -0.000067600 0.000085620 0.000062327 0.000068497 -0.000062498 -0.000107728 -0.000237289 -0.000062397 -0.000107568 0.000237552 -0.000160829 0.000139456 0.000000666 0.000135730 -0.000160107 0.000250583 0.000132437 -0.000162022 -0.000250016 0.000105124 -0.000013873 -0.000000498 -0.000006902 0.000063350 0.000034966 0.000022596 0.000043690 0.000049384 0.000021562 0.000044489 -0.000049914 -0.000009738 0.000059930 -0.000035809 0.000034567 0.000041493 0.000090737 0.000029927 0.000015631 0.000076529 0.000029310 0.000016302 -0.000076838 0.000034326 0.000041694 -0.000090058 0.000010985 -0.000010141 -0.000000291 0.000036808 -0.000002871 0.000024875 0.000036867 -0.000003037 -0.000025336 -0.000037751 -0.000018222 -0.000033756 -0.000068200 -0.000021119 -0.000035096 -0.000031142 0.000025247 -0.000058231 -0.000031800 0.000025708 0.000059028 -0.000068295 -0.000020529 0.000035213 -0.000040475 -0.000020817 0.000032837 152.17199999999997 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000110698 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29032.inp" -scrdir="/scratch/" chk=000110698-Freq.chk nprocshared=12 mem=21GB #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 000110698 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 32 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 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000088 0.007147 0.002447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.3770694385 154 348 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836767 0.000000 1.928665 2.714360 0.000000 1.943160 1.560708 2.920353 0.000000 3.254649 1.555100 2.575674 2.603848 0.000000 3.255020 1.555116 2.575623 2.603934 2.508772 0.000000 2.824173 2.581669 1.546920 3.191578 1.563939 2.967828 0.000000 2.824096 2.581684 1.546905 3.191258 2.968255 1.563928 2.536453 0.000000 2.776073 4.251694 1.537484 4.293349 3.949214 3.949166 2.558578 2.558559 0.000000 2.826440 2.580085 3.988606 1.546066 3.976021 3.080450 4.585000 3.824822 5.250354 0.000000 2.826313 2.580066 3.988845 1.546063 3.080438 3.976069 3.825589 4.584891 5.250638 2.519080 0.000000 3.813896 1.111858 3.820131 2.148385 2.177018 2.177028 3.527823 3.527855 5.357424 2.782131 2.781986 0.000000 3.625039 2.202701 3.358020 2.834723 1.103524 3.486050 2.209116 3.992005 4.633094 4.279701 2.708532 2.529336 0.000000 4.270960 2.162552 3.286941 3.527256 1.106950 2.722588 2.201145 3.332178 4.572195 4.736849 4.028011 2.435475 1.768289 0.000000 4.270994 2.162505 3.286378 3.527326 2.722145 1.106952 3.330907 2.201120 4.571583 4.028350 4.736818 2.435687 3.724705 2.465724 0.000000 3.626254 2.202756 3.358433 2.835234 3.486060 1.103524 3.991899 2.209130 4.633563 2.709006 4.280010 2.529105 4.358630 3.724864 1.768288 0.000000 3.811919 3.340869 2.164417 4.204228 2.208615 3.388935 1.109844 2.813287 2.764911 5.523979 4.886866 4.189712 2.909946 2.323824 3.448158 4.466261 0.000000 2.952964 3.320148 2.168751 3.564424 2.215164 3.965184 1.104656 3.486512 2.769150 5.047948 3.824017 4.217199 2.351254 2.956314 4.400757 4.931736 1.780557 0.000000 2.952476 3.319747 2.168715 3.563399 3.965289 2.215200 3.486486 1.104656 2.769381 3.822363 5.047059 4.216796 4.931341 4.401846 2.956718 2.351390 3.811901 4.311300 0.000000 3.811853 3.341310 2.164447 4.204210 3.390102 2.208586 2.813654 1.109845 2.764648 4.886199 5.524330 4.190220 4.467279 3.450417 2.323800 2.909510 2.635121 3.812047 1.780538 0.000000 3.788328 4.754038 2.178807 5.095592 4.264765 4.264564 2.824246 2.824297 1.107448 6.080145 6.080502 5.814708 5.029607 4.647897 4.647061 5.029740 2.572768 3.148964 3.149468 2.572573 0.000000 2.947697 4.759531 2.194456 4.607704 4.267211 4.764354 2.806338 3.523422 1.104958 5.689445 5.278667 5.855267 4.720485 4.991547 5.415070 5.485406 3.103984 2.560652 3.778016 3.787914 1.791212 0.000000 2.947725 4.759523 2.194447 4.607580 4.764391 4.267306 3.523436 2.806242 1.104957 5.278221 5.689513 5.855262 5.484834 5.415774 4.991254 4.721176 3.788057 3.777902 2.560824 3.103420 1.791213 1.789622 0.000000 2.995418 2.860417 3.868488 2.210607 4.310986 2.759171 4.735779 3.366299 5.024417 1.101741 3.497273 3.187956 4.849479 4.968773 3.729036 2.111446 5.554149 5.348226 3.120845 4.395825 5.787306 5.634585 4.890836 0.000000 3.001758 3.536225 4.553842 2.189022 4.785921 4.093243 5.239803 4.607800 5.635514 1.104892 2.719751 3.781884 4.953489 5.652564 5.089971 3.722262 6.247995 5.526410 4.467311 5.707296 6.577640 5.935556 5.553412 1.778203 0.000000 3.835987 2.842611 4.825593 2.193515 4.290755 3.440376 5.202465 4.518321 6.190624 1.108968 2.798344 2.588586 4.500886 4.892547 4.180629 2.972660 6.093515 5.710622 4.615334 5.497746 6.947454 6.651182 6.288586 1.796368 1.790589 0.000000 3.835894 2.842595 4.825797 2.193523 3.440458 4.290724 4.519029 5.202330 6.190872 2.798369 1.108966 2.588427 2.972654 4.180219 4.892568 4.500899 5.498292 4.616901 5.709686 6.093901 6.947774 6.289000 6.651215 3.832387 3.103381 2.620398 0.000000 3.001642 3.536210 4.554048 2.189017 4.093193 4.785995 4.608588 5.239564 5.635775 2.719743 1.104894 3.781778 3.721649 5.089655 5.652588 4.953955 5.708045 4.469077 5.525308 6.248124 6.577965 5.553897 5.935558 3.726225 2.451782 3.103345 1.790594 0.000000 2.995166 2.860376 3.868877 2.210582 2.759131 4.311048 3.367278 4.735922 5.024890 3.497258 1.101741 3.187740 2.110742 3.728582 4.968571 4.849781 4.396906 3.122696 5.347688 5.554869 5.787918 4.891425 5.634835 4.373436 3.726216 3.832362 1.796375 1.778204 0.000000 C10H18S 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 0 152.17199999999997 AuxInfo=1/0/N:10,11,9,5,6,7,8,2,4,3,1/E:(1,2)(4,5)(6,7)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s5;s3s6;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3761858 0.8905934 0.8160122 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= 5671 NPrTT= 27312 LenC2= 5548 LenP2D= 18926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.68D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -788.999613942327 -789.074695758256 -0.075081815928 -789.282643557001 -0.207947798745 -789.287527688707 -0.004884131707 -789.296361359475 -0.008833670768 -789.296400754813 -0.000039395338 -789.296412937569 -0.000012182756 -789.296591237418 -0.000178299849 -789.296591639303 -0.000000401885 -789.296591713485 -0.000000074182 -789.296591904617 -0.000000191132 -789.296591906829 -0.000000002212 -789.296591906948 -0.000000000120 -789.296591906955 -0.000000000006 -789.296591906960 -0.000000000005 -789.296591907 15 7.859349929325e+02 -3.445898937334e+03 1.074290283056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182728. IVT= 92788 IEndB= 92788 NGot= 2818572288 MDV= 2747251421 LenX= 2747251421 LenY= 2747227264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098395. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.49D+02 5.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 2.05D+01 9.98D-01. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 2.70D-02 3.13D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 1.41D-05 7.33D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 1.24D-09 5.18D-06. 4 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 4.10D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.244 -0.009 112.371 0.000 0.001 104.581 225.955 -0.914 203.854 0.000 0.007 169.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.100S Wed Aug 9 20:38:29 2017 -88.04739 -9.93341 -9.93171 -9.90425 -9.89042 -9.89041 -9.88971 -9.88969 -9.88346 -9.88031 -9.88029 -7.64864 -5.67156 -5.66779 -5.65779 -0.77815 -0.72267 -0.68730 -0.66491 -0.61190 -0.61105 -0.60649 -0.54772 -0.52893 -0.49068 -0.43604 -0.42432 -0.41487 -0.40188 -0.38783 -0.37214 -0.36264 -0.35038 -0.34964 -0.33709 -0.33095 -0.32408 -0.31447 -0.30806 -0.29462 -0.29077 -0.28638 -0.28039 -0.25191 -0.25150 -0.23174 -0.16930 0.01051 0.03061 0.06976 0.09115 0.09930 0.10445 0.10658 0.12181 0.12938 0.13410 0.13518 0.13819 0.14296 0.15972 0.16458 0.16859 0.17822 0.18822 0.18986 0.19409 0.19728 0.20613 0.20959 0.21269 0.22703 0.23358 0.23924 0.24949 0.26065 0.26403 0.27905 0.27917 0.30514 0.31111 0.33083 0.33371 0.33551 0.34298 0.35750 0.36715 0.37783 0.39285 0.40379 0.40644 0.42166 0.42683 0.45123 0.47352 0.47419 0.49062 0.49737 0.51973 0.52135 0.54732 0.56935 0.58963 0.59215 0.62460 0.62702 0.67080 0.71455 0.71617 0.75734 0.83533 0.88562 0.89205 0.94070 0.96745 0.97749 0.98998 0.99205 1.02395 1.04195 1.05101 1.05304 1.07072 1.11366 1.11987 1.12315 1.13967 1.14559 1.16358 1.19638 1.20714 1.23425 1.24871 1.26501 1.28824 1.31798 1.32947 1.47617 1.60891 5.20936 5.21405 5.33282 7.53258 22.44882 22.53357 22.62412 22.62593 22.64277 22.65997 22.65999 22.67756 22.69329 22.73719 191.78351 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 S C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.166367 -0.043334 -0.068584 -0.081689 -0.469935 -0.469907 -0.436200 -0.436267 -0.724959 -0.689226 -0.689212 0.203141 0.227678 0.202178 0.202181 0.227665 0.202273 0.242872 0.242943 0.202257 0.207406 0.229982 0.229985 0.237045 0.222897 0.201252 0.201253 0.222898 0.237040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.166367 0.159807 -0.068584 -0.081689 -0.040079 -0.040061 0.008945 0.008933 -0.057586 -0.028032 -0.028021 0.00000 -2.52517932e-02 8.16406650e-01 1.71985941e-04 1.38244459e+02 -9.37948281e-03 1.12370672e+02 -5.83256539e-05 1.07039561e-03 1.04580672e+02 -4.4355 -0.0025 0.0021 0.0022 14.3057 16.9212 20.9851 185.7008 200.7099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1616 185.5521 200.6860 206.4176 223.3206 241.3505 262.7796 280.6177 311.1910 341.3249 355.3093 362.3985 380.4842 400.3141 427.9305 493.2089 534.2011 538.2982 544.8474 708.0210 778.5184 784.9771 821.0579 873.1191 882.3827 911.6560 923.0526 935.3698 947.2434 986.7542 1004.5481 1022.2262 1052.6968 1088.0104 1103.4736 1119.9862 1129.3698 1148.5039 1158.2198 1210.6067 1216.1834 1233.1707 1235.9706 1267.5763 1269.1898 1304.4900 1304.8702 1331.0314 1336.8575 1344.8002 1376.5768 1383.7403 1394.2873 1449.9625 1452.9975 1461.9354 1462.4563 1465.9032 1469.8807 1473.6067 1480.1874 1489.9342 1505.6031 2955.8376 2960.8340 2965.1601 2965.3009 2970.6480 2972.6538 2999.3110 3006.8224 3036.8369 3039.4493 3060.0005 3061.5737 3063.8527 3065.8762 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