Gaussian 09 GINC-KIMIK2122 CBGUSER 000121752 EM64L-G09RevD.01 27-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 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2783.inp" -scrdir="/scratch/" chk=000121752.chk nprocshared=8 mem=21GB #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 000121752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 6 5 9 7 32 5 8 13 14 15 7 16 17 11 18 19 20 21 10 22 23 12 24 25 26 27 28 29 30 31 1.4269 1.4191 1.4236 1.4203 1.4268 0.9725 1.5234 1.5211 1.0973 1.0968 1.0961 1.5234 1.0946 1.0972 1.5212 1.0959 1.0948 1.0956 1.0956 1.521 1.0964 1.0963 1.5181 1.0965 1.0966 1.0956 1.094 1.0957 1.0947 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 1 1 1 5 5 8 2 2 2 4 4 14 1 1 1 7 7 16 3 3 3 6 6 11 4 4 4 19 19 20 2 2 2 10 10 22 9 9 9 12 12 24 7 7 7 26 26 27 10 10 10 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 9 32 5 8 13 8 13 13 4 14 15 14 15 15 7 16 17 16 17 17 6 11 18 11 18 18 19 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.3186 111.4469 107.5146 108.3047 108.8683 108.7143 111.4661 108.7175 110.6999 108.9503 108.5729 109.7616 110.0105 110.3204 109.1989 108.9432 112.0654 110.6532 106.6848 110.5243 107.9007 108.3102 108.8675 108.6143 111.4615 110.0954 109.4314 111.9242 110.7306 111.6834 106.0293 107.9101 108.3221 108.8596 109.5532 109.6068 110.0032 110.0174 108.7893 111.842 109.607 109.6001 109.815 109.8648 105.9395 110.3753 111.8572 110.994 108.1896 106.5257 108.7106 111.0102 110.2823 111.0045 108.0687 108.2997 108.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 9 9 9 5 5 5 32 32 32 1 1 1 8 8 8 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 16 16 16 17 17 17 3 3 3 6 6 6 18 18 18 2 2 2 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 5 5 5 9 9 9 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 8 13 7 16 17 4 14 15 10 22 23 6 11 18 2 14 15 2 14 15 2 14 15 19 20 21 19 20 21 19 20 21 3 11 18 3 11 18 3 11 18 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 178.6416 -59.9992 60.6762 -179.1476 63.0346 -57.445 -179.1458 61.0491 -58.2483 179.9982 59.6721 -59.6261 178.7998 -59.8438 59.2393 -59.027 59.8836 -179.5815 -178.7695 -59.859 60.6759 58.9364 177.8469 -61.6181 77.1159 -164.8111 -44.0004 -163.4755 -45.4025 75.4082 -42.3305 75.7425 -163.4468 -179.034 61.2238 -60.4086 -57.8691 -177.6114 60.7563 59.1851 -60.5571 177.8106 57.8944 178.4099 -59.9797 177.3064 -62.178 59.4323 -60.6768 59.8387 -178.5509 -179.3857 -57.349 58.5192 -59.3378 62.6989 178.5671 60.4922 -177.4711 -61.6029 60.285 -179.9698 -60.2294 -61.6324 58.1128 177.8532 -177.7718 -58.0265 61.7139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5753 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.36D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00217 0.00273 0.00369 0.00471 0.00488 0.00517 0.00527 0.01297 0.01370 0.01415 0.03705 0.04365 0.04564 0.04951 0.04978 0.05137 0.05368 0.05414 0.05556 0.05576 0.05621 0.05624 0.05646 0.05686 0.05731 0.05875 0.05993 0.06130 0.07493 0.07823 0.08318 0.10973 0.11120 0.11245 0.12161 0.13578 0.13608 0.13654 0.15331 0.15941 0.16001 0.16003 0.16004 0.16010 0.16056 0.16087 0.16224 0.16310 0.16767 0.18005 0.19389 0.19821 0.21561 0.21992 0.22357 0.23691 0.25142 0.26178 0.30030 0.30272 0.30431 0.30598 0.30834 0.31778 0.33972 0.34039 0.34043 0.34067 0.34073 0.34094 0.34105 0.34130 0.34162 0.34175 0.34197 0.34210 0.34253 0.34264 0.34278 0.34299 0.34366 0.34433 0.35168 0.38521 0.41772 0.42114 0.42782 0.47368 0.52880 RFO step: Lambda=-1.16317810D-08. 1 2 0.00119445 0.00000088 0.00000049 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.78480 2.77138 2.76822 2.77280 2.79779 1.87105 2.88988 2.91231 2.10205 2.10137 2.10356 2.90059 2.09520 2.10027 2.90160 2.09958 2.08683 2.09015 2.08835 2.89544 2.10725 2.10566 2.91841 2.09051 2.09083 2.09208 2.08732 2.08979 2.09105 2.08737 2.09081 2.00510 1.96758 1.89508 1.84672 1.94178 1.90282 1.96325 1.88416 1.92231 1.88414 1.93403 1.92047 1.90352 1.92496 1.89680 1.86268 1.94222 1.93649 1.90947 1.91378 1.89884 1.82098 1.96112 1.91756 1.96097 1.88479 1.91516 1.93067 1.93665 1.93127 1.88311 1.88413 1.89638 1.88265 1.92270 1.91760 1.92864 1.93144 1.88114 1.95587 1.89633 1.89378 1.92584 1.92561 1.86368 1.94710 1.91017 1.92398 1.89481 1.89367 1.89306 1.94326 1.93561 1.94230 1.87937 1.88057 1.87992 2.73960 -1.40633 0.71709 -2.67021 1.53086 -0.58609 2.98893 0.90551 -1.19268 3.13170 1.02525 -1.04464 -3.00746 -0.87849 1.25900 -1.34773 0.75491 2.83670 2.81195 -1.36859 0.71320 0.68744 2.79008 -1.41131 1.00958 3.09902 -1.07763 3.07806 -1.11568 0.99084 -1.10244 0.98700 3.09352 -2.96829 1.18583 -0.92872 -0.86505 -2.99412 1.17452 1.21613 -0.91294 -3.02749 1.20468 -2.98118 -0.90046 -3.03121 -0.93388 1.14684 -0.93417 1.16316 -3.03930 3.13019 -1.02042 0.99965 -1.05027 1.08230 3.10237 1.03202 -3.11858 -1.09851 1.04776 3.14013 -1.05063 -1.06790 1.02447 3.11689 -3.12316 -1.03079 1.06163 -0.00003 -0.00001 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0.00000 0.00005 -0.00002 -0.00002 0.00188 0.00187 0.00188 0.00051 0.00040 0.00043 -0.00028 -0.00031 -0.00025 -0.00161 -0.00159 -0.00157 0.00024 0.00031 0.00031 0.00029 0.00037 0.00036 0.00028 0.00035 0.00035 -0.00070 -0.00069 -0.00064 -0.00075 -0.00074 -0.00069 -0.00070 -0.00069 -0.00064 -0.00021 -0.00028 -0.00015 -0.00023 -0.00030 -0.00016 -0.00033 -0.00040 -0.00026 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00017 -0.00017 -0.00018 0.00013 0.00011 0.00017 0.00016 0.00015 0.00020 0.00009 0.00007 0.00012 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00003 0.00000 0.00004 0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00007 -0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00001 -0.00004 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0.00008 -0.00001 -0.00001 0.00003 0.00008 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00001 -0.00004 0.00007 -0.00004 0.00010 -0.00002 -0.00002 0.00002 -0.00005 -0.00003 0.00008 -0.00008 0.00007 0.00001 -0.00010 0.00001 -0.00009 0.00006 0.00008 0.00000 0.00000 -0.00005 -0.00008 0.00000 0.00001 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00010 0.00003 0.00010 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00013 0.00009 0.00002 0.00177 0.00174 0.00174 0.00038 0.00030 0.00036 -0.00041 -0.00043 -0.00039 -0.00232 -0.00234 -0.00231 0.00019 0.00023 0.00018 0.00022 0.00026 0.00021 0.00024 0.00028 0.00023 -0.00093 -0.00092 -0.00087 -0.00091 -0.00090 -0.00085 -0.00087 -0.00086 -0.00081 -0.00041 -0.00043 -0.00037 -0.00045 -0.00047 -0.00040 -0.00049 -0.00051 -0.00044 0.00007 0.00012 0.00006 0.00000 0.00005 0.00000 -0.00004 0.00002 -0.00004 0.00010 0.00010 0.00011 0.00012 0.00012 0.00013 0.00008 0.00008 0.00009 0.00006 0.00007 0.00006 0.00009 0.00010 0.00010 0.00004 0.00005 0.00005 2.78476 2.77135 2.76820 2.77277 2.79769 1.87105 2.88983 2.91239 2.10203 2.10136 2.10359 2.90067 2.09518 2.10026 2.90159 2.09962 2.08682 2.09013 2.08834 2.89545 2.10726 2.10566 2.91842 2.09050 2.09082 2.09205 2.08733 2.08977 2.09105 2.08737 2.09081 2.00509 1.96758 1.89512 1.84677 1.94175 1.90281 1.96320 1.88424 1.92227 1.88424 1.93401 1.92046 1.90354 1.92491 1.89677 1.86277 1.94215 1.93656 1.90949 1.91368 1.89885 1.82089 1.96118 1.91764 1.96097 1.88479 1.91511 1.93058 1.93666 1.93128 1.88316 1.88412 1.89642 1.88265 1.92271 1.91762 1.92865 1.93146 1.88110 1.95589 1.89628 1.89376 1.92585 1.92560 1.86372 1.94709 1.91008 1.92401 1.89491 1.89366 1.89305 1.94326 1.93563 1.94228 1.87938 1.88058 1.87992 2.73974 -1.40623 0.71711 -2.66843 1.53260 -0.58435 2.98931 0.90582 -1.19232 3.13128 1.02482 -1.04503 -3.00977 -0.88083 1.25669 -1.34755 0.75514 2.83688 2.81217 -1.36833 0.71340 0.68768 2.79037 -1.41108 1.00865 3.09811 -1.07850 3.07715 -1.11658 0.98999 -1.10332 0.98614 3.09271 -2.96870 1.18540 -0.92909 -0.86550 -2.99458 1.17412 1.21564 -0.91345 -3.02793 1.20475 -2.98106 -0.90039 -3.03121 -0.93383 1.14684 -0.93420 1.16318 -3.03934 3.13028 -1.02032 0.99976 -1.05016 1.08242 3.10250 1.03210 -3.11850 -1.09842 1.04782 3.14020 -1.05057 -1.06781 1.02457 3.11699 -3.12312 -1.03074 1.06168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004804 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.043978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 6 5 9 7 32 5 8 13 14 15 7 16 17 11 18 19 20 21 10 22 23 12 24 25 26 27 28 29 30 31 1.4737 1.4666 1.4649 1.4673 1.4805 0.9901 1.5293 1.5411 1.1124 1.112 1.1132 1.5349 1.1087 1.1114 1.5355 1.1111 1.1043 1.1061 1.1051 1.5322 1.1151 1.1143 1.5444 1.1062 1.1064 1.1071 1.1046 1.1059 1.1065 1.1046 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 1 1 1 5 5 8 2 2 2 4 4 14 1 1 1 7 7 16 3 3 3 6 6 11 4 4 4 19 19 20 2 2 2 10 10 22 9 9 9 12 12 24 7 7 7 26 26 27 10 10 10 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 9 32 5 8 13 8 13 13 4 14 15 14 15 15 7 16 17 16 17 17 6 11 18 11 18 18 19 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.8835 112.7339 108.5803 105.8092 111.256 109.0236 112.4857 107.9546 110.14 107.9535 110.8115 110.035 109.0639 110.2923 108.6785 106.724 111.2813 110.9528 109.4047 109.6513 108.7956 104.3342 112.3639 109.8684 112.3554 107.9906 109.7307 110.6191 110.962 110.6535 107.8943 107.9526 108.6548 107.8679 110.1628 109.8707 110.5028 110.6636 107.7816 112.0632 108.6515 108.5057 110.3422 110.3293 106.7811 111.5608 109.4449 110.2361 108.5649 108.4991 108.4645 111.3407 110.9024 111.2854 107.6802 107.7487 107.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 9 9 9 5 5 5 32 32 32 1 1 1 8 8 8 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 16 16 16 17 17 17 3 3 3 6 6 6 18 18 18 2 2 2 22 22 22 23 23 23 9 9 9 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 6 6 6 5 5 5 9 9 9 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 8 13 7 16 17 4 14 15 10 22 23 6 11 18 2 14 15 2 14 15 2 14 15 19 20 21 19 20 21 19 20 21 3 11 18 3 11 18 3 11 18 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 156.9678 -80.5766 41.086 -152.9915 87.7117 -33.5807 171.2531 51.882 -68.3357 179.433 58.7425 -59.8535 -172.3146 -50.3338 72.1351 -77.2194 43.2532 162.5308 161.113 -78.4144 40.8633 39.3874 159.8601 -80.8623 57.8449 177.561 -61.7439 176.3599 -63.924 56.7711 -63.1654 56.5507 177.2458 -170.0706 67.9429 -53.2118 -49.5638 -171.5502 67.295 69.6789 -52.3076 -173.4623 69.0228 -170.8092 -51.5924 -173.6755 -53.5076 65.7093 -53.5239 66.6441 -174.1391 179.3464 -58.4659 57.2756 -60.1763 62.0114 177.7529 59.1307 -178.6816 -62.9401 60.0324 179.9163 -60.1967 -61.1862 58.6978 178.5847 -178.9439 -59.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773914 0.000000 3.631649 6.223428 0.000000 1.426894 2.399203 4.741288 0.000000 2.392145 1.423612 6.008247 1.523444 0.000000 1.419139 4.078226 2.392137 2.349967 3.677714 0.000000 2.395491 4.927693 1.426819 3.686473 4.781823 1.523407 0.000000 2.398644 3.753884 4.996128 1.521075 2.516062 2.800803 4.189725 0.000000 4.091995 1.420284 7.548246 3.684412 2.349994 5.449396 6.203618 4.864805 0.000000 4.942998 2.393173 8.056306 4.787150 3.682224 6.197434 6.730698 6.133190 1.521006 0.000000 2.903699 4.742291 2.398681 4.211917 5.040071 2.516072 1.521208 5.131356 5.917068 6.100292 0.000000 6.355142 3.749191 9.515819 6.134874 4.865753 7.656905 8.163912 7.377713 2.517209 1.518125 7.519641 0.000000 2.060267 2.629556 4.882772 1.097261 2.144228 2.597798 3.989146 2.167385 3.953599 4.869417 4.343281 6.267041 0.000000 2.646561 2.055329 6.187147 2.160435 1.096826 3.981159 4.901415 2.762227 2.598542 3.989932 5.256176 5.011120 3.057645 0.000000 3.348043 2.069586 6.881453 2.163789 1.096067 4.499371 5.737034 2.773131 2.593979 3.995707 6.041026 5.002078 2.492260 1.787476 0.000000 2.092636 4.762420 2.578544 2.662942 4.059662 1.094574 2.115739 2.468378 6.096042 7.011470 3.435434 8.429062 3.033030 4.244736 4.758763 0.000000 2.077554 4.258916 2.648976 2.599495 3.995850 1.097209 2.167188 3.171900 5.677176 6.314560 2.775713 7.815703 2.362333 4.549408 4.679190 1.772073 0.000000 2.658795 5.155644 2.057922 3.996206 4.912266 2.160789 1.095904 4.340932 6.312168 6.916138 2.150416 8.263562 4.549382 4.783785 5.912494 2.450903 3.073793 0.000000 2.821577 4.561590 4.594741 2.180769 3.462555 2.663154 4.084709 1.094783 5.776751 6.950849 5.162609 8.264803 2.432165 3.817204 3.689262 2.089149 2.825265 4.385729 0.000000 3.340928 4.012355 6.070239 2.166502 2.665161 3.860064 5.274516 1.095580 4.922148 6.292347 6.150462 7.412732 2.619238 2.942938 2.474882 3.531238 4.106149 5.418395 1.749639 0.000000 2.565390 4.168177 4.949490 2.178397 2.913143 2.981964 4.109810 1.095583 5.175547 6.478261 5.186636 7.662268 3.073534 2.733959 3.327041 2.485352 3.661928 3.983459 1.771032 1.776301 0.000000 4.718230 2.064342 8.260554 3.995797 2.601208 6.035916 6.967749 5.011406 1.096360 2.157851 6.786901 2.760826 4.150091 2.972799 2.360055 6.586799 6.174609 7.123099 5.921573 4.832064 5.431961 0.000000 4.270670 2.064963 7.721474 4.006010 2.601627 5.684490 6.326557 5.009075 1.096304 2.157989 6.133725 2.770170 4.528435 2.365326 2.949270 6.244742 6.103479 6.243606 6.010322 5.083207 5.091400 1.782738 0.000000 5.109315 2.624648 8.068151 4.868534 3.961711 6.232126 6.834893 6.278232 2.152936 1.096518 6.130939 2.153052 4.701101 4.522694 4.177623 7.095250 6.156587 7.186264 6.979489 6.425442 6.784107 2.505555 3.062791 0.000000 4.719377 2.633702 7.540980 4.886676 3.967984 5.912621 6.207292 6.284498 2.152885 1.096568 5.429771 2.153722 5.043547 4.159525 4.533729 6.797236 6.101407 6.345663 7.063175 6.618918 6.526852 3.062927 2.498466 1.750778 0.000000 3.908285 5.688780 2.644341 5.263975 6.036379 3.467805 2.162152 6.117115 6.770821 6.836167 1.095584 8.186864 5.436949 6.155408 7.066072 4.258897 3.765072 2.494719 6.127174 7.158991 6.066202 7.700190 6.909921 6.909736 6.050176 0.000000 2.623309 3.944758 3.362479 3.902725 4.422806 2.806581 2.179467 5.011945 4.997645 5.114570 1.094006 6.494393 4.132909 4.583418 5.462216 3.794848 3.174151 2.510539 5.267593 5.957156 5.053017 5.934383 5.171952 5.240282 4.392230 1.773543 0.000000 3.290812 4.894643 2.669977 4.380758 5.290210 2.772712 2.170006 5.380995 6.118300 6.194658 1.095692 7.655657 4.232135 5.710724 6.194821 3.746029 2.581122 3.069058 5.293295 6.346898 5.641321 6.908689 6.514974 6.029249 5.600003 1.756062 1.779450 0.000000 6.817814 4.077107 10.128515 6.373542 5.038816 8.127223 8.796404 7.525559 2.782118 2.166706 8.252127 1.094656 6.437615 5.261262 4.933641 8.836250 8.225367 8.936439 8.416866 7.404891 7.887925 2.574697 3.140819 2.513083 3.070356 8.997911 7.268344 8.330056 0.000000 7.051295 4.545184 9.992570 6.942549 5.778043 8.283425 8.673721 8.264328 3.466137 2.157406 7.862283 1.094440 6.993129 5.971800 5.968872 9.131843 8.383014 8.817062 9.101164 8.359342 8.571756 3.762019 3.768552 2.479621 2.479857 8.445086 6.839323 7.933726 1.771788 0.000000 6.526983 4.083064 9.708662 6.387701 5.043646 7.881956 8.311985 7.530808 2.781661 2.166749 7.739023 1.094807 6.695414 4.947849 5.242291 8.595819 8.184106 8.266640 8.487408 7.575444 7.664622 3.125843 2.584445 3.069965 2.514373 8.347696 6.675168 8.021426 1.774673 1.771898 0.000000 4.334830 6.842953 0.972494 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152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|31 H 1S|2S|32 H 1S|2S 1.13227 0.85945 0.93701 0.91099 1.01630 1.16927 1.26946 0.18749 0.34949 0.42224 1.13229 0.85944 0.93946 0.90324 1.02858 1.12145 1.30220 0.19901 0.31080 0.44085 1.13227 0.85955 0.94027 0.90653 1.02691 1.16991 1.27191 0.27386 0.38278 0.48205 1.17438 0.81403 0.74842 0.49931 0.86554 0.78670 0.92504 0.00252 0.01803 0.12598 1.17434 0.81407 0.74773 0.59456 0.88590 0.79372 0.94304 0.08439 0.08475 0.17654 1.17430 0.81412 0.74749 0.57995 0.75641 0.94162 0.93432 0.01386 0.11398 0.17318 1.17438 0.81409 0.74782 0.51531 0.73399 0.90692 0.93039 0.01836 0.09353 0.16594 1.17418 0.81430 0.72627 0.68570 0.92113 0.89282 0.92596 0.21794 0.17876 0.23044 1.17436 0.81417 0.74933 0.57044 0.74550 0.93593 0.93575 0.01407 0.11102 0.16145 1.17423 0.81425 0.72723 0.59203 0.87633 0.88414 0.92557 0.07559 0.13249 0.19641 1.17422 0.81431 0.72991 0.66439 0.93181 0.87707 0.92332 0.22823 0.14806 0.21484 1.17421 0.81438 0.72598 0.66819 0.87977 0.92583 0.92096 0.13622 0.23012 0.21087 0.52136 0.27866 0.51914 0.28751 0.52152 0.30198 0.52398 0.26117 0.51945 0.28744 0.52431 0.27797 0.51580 0.24555 0.51349 0.26606 0.51077 0.25266 0.52317 0.30354 0.52274 0.30028 0.51655 0.26813 0.51629 0.26459 0.51659 0.29078 0.50929 0.23551 0.51204 0.26400 0.51534 0.27606 0.51522 0.25906 0.51519 0.27536 0.49834 0.15632 1.1226 0.8384 -0.9875 1.7141 -73.9447 -67.7940 -75.0095 5.8705 3.5476 2.2897 -1.6953 4.4554 -2.7601 5.8705 3.5476 2.2897 13.9330 -2.0440 0.8141 -20.7243 -27.7598 -23.2237 -5.9958 0.6722 -1.0726 -8.9968 -3980.2182 -1059.1502 -151.4288 171.0358 137.8928 55.9502 11.2900 3.0732 -1.0125 -721.3552 -671.7912 -206.3492 39.8695 21.1034 5.5847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958626 0.000000 3.660314 6.001262 0.000000 1.473653 2.421891 4.838875 0.000000 2.395456 1.464878 5.951572 1.529261 0.000000 1.466553 4.059645 2.381845 2.478141 3.718198 0.000000 2.408796 4.663620 1.480526 3.720504 4.636257 1.534924 0.000000 2.488663 3.785591 5.517404 1.541131 2.552733 3.197938 4.628773 0.000000 4.184168 1.467303 7.185726 3.755823 2.441341 5.378676 5.781642 4.980929 0.000000 5.120458 2.424916 7.558734 4.835079 3.762975 6.075313 6.239106 6.203336 1.532199 0.000000 2.991270 4.194612 2.505895 4.081967 4.649310 2.550775 1.535458 5.340068 5.143985 5.254393 0.000000 6.480618 3.816100 8.923663 6.222693 4.989180 7.510484 7.576218 7.514962 2.551539 1.544358 6.547417 0.000000 2.116041 2.486346 4.810544 1.112357 2.150522 2.604925 3.846901 2.189277 3.934908 4.744559 3.998561 6.227888 0.000000 2.491278 2.130706 6.067117 2.164725 1.111995 3.952529 4.679161 2.948026 2.658119 4.081920 4.792390 5.114214 3.051153 0.000000 3.360402 2.121858 6.921762 2.181401 1.113157 4.611182 5.667738 2.672577 2.775626 4.140121 5.710999 5.231885 2.637889 1.807898 0.000000 2.135504 4.952436 2.521399 2.989906 4.354020 1.108731 2.171657 3.172909 6.272697 7.088569 3.497803 8.508601 3.240415 4.503047 5.130854 0.000000 2.133486 4.039244 2.699447 2.592896 3.897881 1.111415 2.176840 3.377161 5.450578 5.993249 2.740089 7.501536 2.231178 4.409138 4.681471 1.805154 0.000000 2.569468 4.943200 2.131781 4.032006 4.771224 2.154965 1.111050 4.832802 5.903020 6.482001 2.178058 7.700354 4.429667 4.550567 5.826556 2.530554 3.079085 0.000000 2.741557 4.591308 5.039933 2.189338 3.507763 2.923896 4.422968 1.104300 5.891930 7.009135 5.346890 8.390776 2.556253 3.893441 3.731825 2.590858 3.045386 4.712808 0.000000 3.448725 4.036876 6.465642 2.195010 2.852940 4.144635 5.604442 1.106057 5.146423 6.365833 6.184433 7.634412 2.519903 3.435346 2.537603 4.159726 4.112947 5.885027 1.787018 0.000000 2.772711 4.191822 5.903246 2.190381 2.791719 3.672595 4.948634 1.105105 5.188094 6.544571 5.758719 7.734295 3.109914 2.769720 2.898533 3.529259 4.124608 4.903449 1.786909 1.796265 0.000000 4.850653 2.127063 8.077657 4.139069 2.701679 6.105623 6.688775 5.125379 1.115107 2.188140 6.159520 2.813695 4.325872 2.977465 2.568858 6.915217 6.134939 6.810878 6.125400 5.073308 5.297642 0.000000 4.187583 2.122737 7.183814 4.041633 2.705531 5.473470 5.720730 5.202686 1.114266 2.189555 5.163438 2.807456 4.467224 2.442560 3.184335 6.316432 5.759219 5.633002 6.120942 5.519536 5.194562 1.801100 0.000000 5.422111 2.641135 7.764656 4.937307 4.015962 6.247960 6.544323 6.271233 2.157680 1.106250 5.545266 2.190122 4.615539 4.590172 4.246391 7.262949 5.970626 6.950383 7.029232 6.297876 6.770088 2.518875 3.092784 0.000000 4.836636 2.629164 6.831050 4.847804 4.012480 5.628781 5.553993 6.325849 2.155910 1.106422 4.416816 2.190086 4.735169 4.263723 4.635175 6.692281 5.575942 5.808315 7.016227 6.650489 6.684776 3.090735 2.524948 1.776154 0.000000 3.930772 5.013929 2.864178 5.107526 5.547088 3.515949 2.198323 6.356595 5.763325 5.721053 1.107080 6.857364 5.085425 5.559445 6.633678 4.348489 3.793569 2.498769 6.365534 7.234307 6.684571 6.835895 5.655306 6.110511 4.762311 0.000000 2.610539 3.222889 3.443630 3.552876 3.805787 2.743431 2.169539 4.955496 4.066629 4.224997 1.104564 5.509685 3.562825 3.920955 4.878063 3.792607 2.975666 2.550563 5.187805 5.738435 5.325777 5.103710 4.066473 4.609051 3.431000 1.795644 0.000000 3.505347 4.403147 2.709775 4.321510 4.992978 2.852863 2.180648 5.583065 5.442684 5.383219 1.105867 6.747194 3.946338 5.356486 5.967314 3.802686 2.593631 3.096359 5.513741 6.310360 6.182432 6.411753 5.671298 5.459308 4.565365 1.795960 1.793529 0.000000 6.983786 4.165291 9.698844 6.522389 5.181445 8.099364 8.331452 7.678436 2.824884 2.203009 7.404029 1.106538 6.541327 5.343298 5.189455 9.048941 8.064860 8.457581 8.623130 7.654614 7.874762 2.631575 3.176012 2.558134 3.116494 7.804029 6.345578 7.582235 0.000000 7.229676 4.616936 9.352480 7.028591 5.904533 8.129444 8.080667 8.385014 3.511682 2.195996 6.903228 1.104589 6.915092 6.096186 6.184475 9.173826 8.040660 8.272191 9.204733 8.507919 8.677594 3.823822 3.820796 2.534739 2.536913 7.116198 5.941718 6.999028 1.785207 0.000000 6.537368 4.158285 8.963024 6.455355 5.180419 7.628667 7.572709 7.724826 2.825273 2.202214 6.594503 1.106411 6.626889 5.066316 5.516219 8.594854 7.774617 7.540951 8.613497 7.950597 7.803174 3.189069 2.625560 3.115813 2.554839 6.791751 5.542762 6.960121 1.787457 1.785462 0.000000 4.406178 6.550740 0.990117 5.650529 6.640984 3.254808 2.026439 6.429938 7.630165 7.864188 2.619413 9.157088 5.615341 6.700446 7.658827 3.478072 3.555053 2.468918 6.004848 7.386837 6.778378 8.590395 7.574140 8.115276 7.034309 2.580703 3.664739 2.845612 10.007854 9.504615 9.146165 0.000000 1.0807240 0.3913980 0.2973909 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 5803 LenP2D= 18914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -579.514898486455 -579.604694965866 -0.089796479411 -579.813776254357 -0.209081288491 -579.821168493291 -0.007392238934 -579.824672414399 -0.003503921108 -579.824733818503 -0.000061404104 -579.824739258596 -0.000005440093 -579.824752226603 -0.000012968007 -579.824752307649 -0.000000081046 -579.824752325892 -0.000000018243 -579.824752340378 -0.000000014486 -579.824752341534 -0.000000001156 -579.824752341579 -0.000000000045 -579.824752341583 -0.000000000004 -579.824752342 14 5.778816511321e+02 -2.870850588561e+03 9.553002152918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41653238e-01 3.29840744e-01 -3.88502208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008949503 -0.021173748 -0.017855123 -0.013086383 -0.015715275 0.017059025 -0.023285617 0.019082831 0.015998339 0.009279759 0.012075967 -0.003072263 -0.012332936 -0.001041055 -0.002324552 -0.024411862 -0.005885134 -0.002222420 0.022745835 -0.011198360 0.000954585 0.001603162 0.017222754 0.005655700 0.010777307 -0.010828803 0.001278723 -0.004220195 -0.001603607 0.001994603 0.006380334 -0.006439937 -0.001864804 0.004494398 -0.001891880 -0.000676223 0.001776172 0.000925216 0.011357214 -0.002202039 0.005133606 -0.011497445 0.002785462 0.011540373 0.003453582 -0.005294699 0.008197356 -0.001620146 -0.002454924 -0.002408314 0.010743861 0.006477890 0.003945091 -0.010549079 -0.004392287 0.001073150 0.002519614 0.004348718 0.006241895 0.000017210 0.000648717 -0.001770395 -0.005881868 0.009160096 0.009841528 0.002632286 0.003597264 0.001989091 -0.012486149 -0.001830248 0.001470816 0.006562440 -0.005018775 -0.003254151 -0.003260296 -0.002920369 -0.007286568 -0.004866872 0.005983699 0.000976162 -0.001225171 0.000355708 0.002028534 0.006482233 0.005432354 0.005066461 0.002205752 0.004189967 -0.005307402 0.001244423 0.002329272 0.000267542 -0.007258299 -0.009865283 -0.011273744 -0.003498881 0.024411862 0.008594997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.842716076364 -579.842734141068 -0.000018064704 -579.842734093404 0.000000047663 -579.842734219176 -0.000000125771 -579.842734223533 -0.000000004357 -579.842734224496 -0.000000000964 -579.842734224505 -0.000000000009 -579.842734224515 -0.000000000009 -579.842734225 8 5.769451239547e+02 -2.857072307719e+03 9.490972496967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752887 -18.750385 -18.750211 -9.946938 -9.942090 -9.936283 -9.935003 -9.929612 -9.889762 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-0.04088 0.00266 0.00175 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|31 H 1S|2S|32 H 1S|2S 1.13237 0.85941 0.94061 0.92229 1.05375 1.19463 1.16617 0.24781 0.38150 0.39780 1.13239 0.85937 0.94380 0.92033 1.05655 1.11947 1.23402 0.26171 0.31977 0.42837 1.13237 0.85948 0.94453 0.92087 1.06499 1.06938 1.29797 0.35649 0.30808 0.51264 1.17447 0.81404 0.74844 0.52867 0.83446 0.81943 0.88443 0.00569 0.02547 0.12343 1.17441 0.81411 0.74615 0.61529 0.87853 0.79048 0.91970 0.08272 0.08297 0.17157 1.17442 0.81412 0.74942 0.59670 0.79103 0.89099 0.90222 0.07565 0.10070 0.15264 1.17449 0.81408 0.74855 0.53143 0.72286 0.88184 0.92427 0.02179 0.08011 0.16732 1.17424 0.81434 0.72594 0.69134 0.91771 0.87151 0.92541 0.23018 0.13861 0.22759 1.17444 0.81419 0.74703 0.59451 0.75525 0.91695 0.90329 0.04736 0.10279 0.15430 1.17428 0.81427 0.72623 0.60710 0.87701 0.87963 0.90654 0.09963 0.12745 0.17258 1.17424 0.81435 0.72673 0.68347 0.91277 0.88853 0.91502 0.20635 0.17850 0.20624 1.17425 0.81441 0.72420 0.68355 0.87525 0.91558 0.91103 0.15083 0.22298 0.20999 0.51327 0.29023 0.51071 0.28845 0.51360 0.30755 0.51457 0.27183 0.51294 0.30284 0.51594 0.28323 0.51087 0.25620 0.50851 0.28021 0.50851 0.26901 0.51480 0.31125 0.51451 0.30261 0.51236 0.27476 0.51200 0.27457 0.51108 0.28935 0.50297 0.23302 0.50771 0.27481 0.51052 0.28161 0.51099 0.26507 0.51051 0.28030 0.48987 0.16890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296344 -0.275779 -0.466797 0.041460 -0.275924 -0.247893 -0.066738 -0.716854 -0.210106 -0.384717 -0.706209 -0.682066 0.196509 0.200840 0.178846 0.213593 0.184223 0.200834 0.232936 0.211285 0.222485 0.173948 0.182874 0.212879 0.213421 0.199567 0.264015 0.217476 0.207874 0.223942 0.209191 0.341230 0.00000 7.29345475e-01 4.38150350e-02 -1.96139807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8538 0.1114 -0.4985 1.9229 -77.5880 -65.6354 -76.2600 4.3844 0.0749 2.3761 -4.4269 7.5257 -3.0988 4.3844 0.0749 2.3761 41.5396 -13.3367 5.5500 -24.8187 -17.4639 -9.4909 -2.6774 -1.6640 0.3297 -8.8786 -3584.3698 -1268.5655 -168.4282 144.7568 55.9528 149.9253 5.3735 -9.3949 -6.4122 -673.2983 -604.5456 -247.3972 20.2631 14.5181 23.0088 0 -579.8427342 3.6E-9 9.799E-6 -3.2912607,5.5951724,-2.3039117,3.2596962,0.0556539,1.7665553 C01 [X(C9H20O3)] 0.7293455 0.043815 -0.1961398 @ 0.000002811 0.000020920 0.000015753 -0.000001624 0.000010740 -0.000007638 0.000020828 0.000007694 0.000007550 0.000004531 -0.000052053 -0.000007940 -0.000009609 -0.000018646 0.000012796 0.000003238 0.000023230 0.000004094 -0.000008022 -0.000021208 -0.000002873 -0.000005314 0.000034486 0.000005956 0.000002275 -0.000001910 0.000001012 0.000001416 -0.000006489 0.000005604 -0.000002618 -0.000014214 -0.000011252 0.000000361 -0.000000820 0.000002806 -0.000002837 0.000004505 0.000001427 0.000004777 0.000006309 0.000004853 0.000000305 0.000005116 0.000008992 0.000005048 0.000000285 -0.000005679 -0.000003411 -0.000006416 -0.000003437 0.000000426 -0.000004756 -0.000009087 -0.000000340 -0.000007187 -0.000001003 -0.000002656 -0.000007897 0.000007090 0.000003893 0.000000521 0.000006032 -0.000000776 0.000001048 0.000000988 0.000000084 0.000003854 0.000003336 -0.000002460 -0.000000148 -0.000002253 0.000000368 0.000001267 -0.000003754 -0.000002956 0.000008403 -0.000004067 -0.000002449 0.000011625 -0.000001505 0.000003079 -0.000001953 -0.000007792 -0.000000805 -0.000001413 0.000003304 -0.000000696 -0.000001775 -0.000001661 0.000000047 0.000002187 0.000000485 -0.000006915 0.000004695 -0.000022133 156.09449999999998 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000121752 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4231.inp" -scrdir="/scratch/" chk=000121752-Freq.chk nprocshared=8 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 000121752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000033 0.107973 0.030610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.668369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.1871946429 160 368 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958626 0.000000 3.660314 6.001262 0.000000 1.473653 2.421891 4.838875 0.000000 2.395456 1.464879 5.951571 1.529261 0.000000 1.466554 4.059646 2.381845 2.478141 3.718197 0.000000 2.408796 4.663620 1.480526 3.720505 4.636257 1.534924 0.000000 2.488663 3.785591 5.517404 1.541131 2.552732 3.197938 4.628773 0.000000 4.184168 1.467303 7.185725 3.755823 2.441341 5.378676 5.781642 4.980929 0.000000 5.120457 2.424915 7.558733 4.835079 3.762975 6.075312 6.239106 6.203336 1.532199 0.000000 2.991270 4.194612 2.505894 4.081968 4.649310 2.550775 1.535459 5.340068 5.143985 5.254393 0.000000 6.480617 3.816099 8.923663 6.222693 4.989181 7.510484 7.576218 7.514962 2.551539 1.544359 6.547417 0.000000 2.116041 2.486346 4.810544 1.112356 2.150521 2.604925 3.846900 2.189276 3.934907 4.744558 3.998561 6.227888 0.000000 2.491278 2.130705 6.067117 2.164725 1.111994 3.952529 4.679161 2.948026 2.658119 4.081919 4.792389 5.114213 3.051153 0.000000 3.360402 2.121859 6.921762 2.181401 1.113157 4.611182 5.667738 2.672577 2.775626 4.140121 5.710999 5.231885 2.637889 1.807898 0.000000 2.135505 4.952437 2.521399 2.989907 4.354020 1.108732 2.171657 3.172908 6.272698 7.088569 3.497803 8.508601 3.240415 4.503048 5.130855 0.000000 2.133486 4.039244 2.699447 2.592896 3.897881 1.111415 2.176840 3.377161 5.450577 5.993248 2.740089 7.501535 2.231178 4.409138 4.681471 1.805155 0.000000 2.569468 4.943201 2.131781 4.032006 4.771224 2.154965 1.111051 4.832802 5.903020 6.482001 2.178058 7.700353 4.429667 4.550567 5.826557 2.530555 3.079086 0.000000 2.741558 4.591309 5.039933 2.189338 3.507763 2.923896 4.422968 1.104300 5.891930 7.009134 5.346890 8.390777 2.556252 3.893441 3.731825 2.590859 3.045386 4.712808 0.000000 3.448725 4.036877 6.465641 2.195009 2.852939 4.144634 5.604441 1.106057 5.146423 6.365832 6.184432 7.634413 2.519903 3.435346 2.537604 4.159725 4.112947 5.885026 1.787017 0.000000 2.772711 4.191822 5.903246 2.190381 2.791718 3.672595 4.948634 1.105105 5.188094 6.544571 5.758719 7.734296 3.109914 2.769720 2.898533 3.529260 4.124608 4.903449 1.786910 1.796265 0.000000 4.850652 2.127063 8.077656 4.139069 2.701679 6.105622 6.688775 5.125379 1.115106 2.188139 6.159519 2.813695 4.325871 2.977464 2.568857 6.915217 6.134938 6.810878 6.125400 5.073308 5.297642 0.000000 4.187583 2.122737 7.183814 4.041633 2.705532 5.473470 5.720730 5.202687 1.114267 2.189555 5.163437 2.807456 4.467224 2.442560 3.184335 6.316433 5.759219 5.633002 6.120942 5.519536 5.194562 1.801100 0.000000 5.422111 2.641135 7.764655 4.937308 4.015963 6.247960 6.544323 6.271233 2.157679 1.106250 5.545266 2.190122 4.615540 4.590172 4.246391 7.262949 5.970625 6.950383 7.029232 6.297877 6.770088 2.518874 3.092784 0.000000 4.836636 2.629164 6.831050 4.847804 4.012481 5.628782 5.553994 6.325849 2.155910 1.106421 4.416816 2.190086 4.735169 4.263723 4.635175 6.692282 5.575942 5.808315 7.016227 6.650489 6.684776 3.090734 2.524949 1.776154 0.000000 3.930772 5.013929 2.864178 5.107527 5.547088 3.515949 2.198323 6.356595 5.763325 5.721053 1.107080 6.857364 5.085426 5.559445 6.633678 4.348489 3.793570 2.498769 6.365534 7.234306 6.684571 6.835894 5.655306 6.110511 4.762311 0.000000 2.610538 3.222889 3.443630 3.552876 3.805787 2.743431 2.169539 4.955496 4.066629 4.224997 1.104564 5.509685 3.562825 3.920955 4.878063 3.792607 2.975666 2.550563 5.187805 5.738434 5.325777 5.103709 4.066472 4.609051 3.431000 1.795645 0.000000 3.505347 4.403148 2.709775 4.321511 4.992979 2.852864 2.180649 5.583066 5.442684 5.383219 1.105868 6.747194 3.946338 5.356487 5.967315 3.802687 2.593631 3.096360 5.513741 6.310360 6.182433 6.411752 5.671298 5.459309 4.565366 1.795961 1.793530 0.000000 6.983786 4.165291 9.698844 6.522389 5.181446 8.099364 8.331452 7.678437 2.824884 2.203009 7.404029 1.106539 6.541327 5.343298 5.189455 9.048942 8.064860 8.457581 8.623131 7.654615 7.874763 2.631576 3.176012 2.558134 3.116494 7.804029 6.345578 7.582235 0.000000 7.229676 4.616936 9.352480 7.028591 5.904534 8.129443 8.080667 8.385015 3.511682 2.195997 6.903228 1.104589 6.915092 6.096186 6.184476 9.173826 8.040660 8.272191 9.204733 8.507920 8.677594 3.823822 3.820796 2.534739 2.536913 7.116198 5.941718 6.999028 1.785207 0.000000 6.537368 4.158285 8.963024 6.455356 5.180420 7.628667 7.572709 7.724827 2.825274 2.202214 6.594503 1.106410 6.626889 5.066316 5.516220 8.594855 7.774618 7.540951 8.613497 7.950598 7.803175 3.189069 2.625561 3.115813 2.554840 6.791751 5.542762 6.960121 1.787457 1.785462 0.000000 4.406179 6.550741 0.990117 5.650530 6.640984 3.254808 2.026439 6.429938 7.630166 7.864188 2.619414 9.157088 5.615341 6.700446 7.658827 3.478072 3.555054 2.468919 6.004848 7.386836 6.778378 8.590395 7.574140 8.115276 7.034309 2.580704 3.664740 2.845613 10.007855 9.504616 9.146166 0.000000 C9H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,10,9,6,5,7,4,3,2,1/rA:32OOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s4;s2;s9;s7;s10;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0807240 0.3913980 0.2973909 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= 6328 NPrTT= 31188 LenC2= 5803 LenP2D= 18914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -579.555060212117 -579.635792237044 -0.080732024928 -579.829776943374 -0.193984706330 -579.838757285091 -0.008980341717 -579.842531776440 -0.003774491349 -579.842598906740 -0.000067130300 -579.842604926277 -0.000006019537 -579.842723427677 -0.000118501401 -579.842723540257 -0.000000112580 -579.842723560720 -0.000000020463 -579.842723583073 -0.000000022352 -579.842723584903 -0.000000001830 -579.842723584971 -0.000000000068 -579.842723584962 0.000000000010 -579.842723585 14 5.769451742749e+02 -2.857072351985e+03 9.490972594827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 2818572288 MDV= 2735520723 LenX= 2735520723 LenY= 2735494682 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049477. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.49D-15 1.01D-09 XBig12= 9.30D+01 1.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.49D-15 1.01D-09 XBig12= 6.88D+00 4.06D-01. 96 vectors produced by pass 2 Test12= 5.49D-15 1.01D-09 XBig12= 1.79D-02 1.62D-02. 96 vectors produced by pass 3 Test12= 5.49D-15 1.01D-09 XBig12= 3.86D-06 1.74D-04. 39 vectors produced by pass 4 Test12= 5.49D-15 1.01D-09 XBig12= 1.26D-10 1.73D-06. 3 vectors produced by pass 5 Test12= 5.49D-15 1.01D-09 XBig12= 5.75D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.215 1.888 117.624 -1.712 -0.640 88.771 171.123 -3.557 165.363 -4.552 -1.766 151.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.200S 2017-08-27T23:02:36.000+02:00 -18.75289 -18.75039 -18.75021 -9.94694 -9.94208 -9.93629 -9.93500 -9.92961 -9.88976 -9.88661 -9.88509 -9.87552 -0.93030 -0.91913 -0.91145 -0.71974 -0.69889 -0.67386 -0.62694 -0.60929 -0.57962 -0.52753 -0.52199 -0.51216 -0.45838 -0.43457 -0.42632 -0.41455 -0.40948 -0.40308 -0.37785 -0.37020 -0.36375 -0.36154 -0.34452 -0.33702 -0.33504 -0.32124 -0.31289 -0.31001 -0.30504 -0.29071 -0.28571 -0.26983 -0.25903 -0.25359 -0.21040 -0.20044 -0.19154 0.03901 0.05573 0.07734 0.08643 0.09410 0.10959 0.11690 0.12256 0.12629 0.12713 0.12954 0.13547 0.14428 0.15097 0.15247 0.15945 0.17329 0.17558 0.17821 0.18172 0.18356 0.18782 0.19458 0.20006 0.21196 0.21372 0.22252 0.22460 0.23129 0.23858 0.24094 0.27113 0.28009 0.28219 0.28891 0.29255 0.29999 0.30313 0.31813 0.32767 0.33835 0.33928 0.35046 0.35611 0.37161 0.38812 0.39515 0.40808 0.42262 0.42739 0.44553 0.46439 0.47236 0.47545 0.50742 0.52005 0.55904 0.57319 0.66128 0.70659 0.74434 0.78886 0.83220 0.84121 0.86633 0.87997 0.88337 0.89880 0.91786 0.92610 0.95287 0.96337 0.97477 0.98598 0.99735 1.01009 1.01803 1.04298 1.05849 1.06611 1.07550 1.08640 1.09332 1.09672 1.12190 1.12462 1.14303 1.15741 1.18662 1.20385 1.21934 1.25699 1.26907 1.33307 1.36158 1.39583 1.67366 1.74582 1.78316 22.46433 22.49675 22.51748 22.58303 22.60364 22.62369 22.63418 22.64929 22.65977 41.50152 41.53898 41.55996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296390 -0.275796 -0.466797 0.041621 -0.276076 -0.247842 -0.066727 -0.716849 -0.209985 -0.384687 -0.706252 -0.682130 0.196485 0.200874 0.178872 0.213588 0.184190 0.200819 0.232936 0.211273 0.222480 0.173916 0.182838 0.212869 0.213400 0.199565 0.264058 0.217474 0.207890 0.223951 0.209202 0.341231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.296390 -0.275796 -0.125566 0.238106 0.103670 0.149936 0.134092 -0.050160 0.146769 0.041582 -0.025155 -0.041087 0.00000 -7.25680188e-01 7.38125421e-02 2.01037752e-01 1.27214860e+02 1.88848678e+00 1.17623943e+02 -1.71154756e+00 -6.40224799e-01 8.87709142e+01 -11.5636 -5.6146 -0.0008 -0.0007 -0.0007 6.4482 16.1935 24.4765 42.2362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8165 24.3757 42.1738 55.8542 85.1576 97.9351 118.9475 144.1958 168.5315 201.8191 224.7908 227.3850 240.0890 256.8982 261.8696 314.5578 317.4416 382.2539 390.4268 433.1180 464.7135 515.3336 537.6527 764.6028 801.0622 837.5351 886.7229 890.7311 895.6999 918.7933 922.1299 931.9791 943.4959 1021.6746 1054.1330 1062.8989 1065.3354 1076.3544 1090.8576 1103.5634 1129.3168 1130.7610 1145.3574 1162.0990 1201.9382 1223.1802 1228.5184 1246.2843 1277.6691 1288.3673 1305.3774 1307.3723 1325.4462 1353.5057 1361.4198 1382.0092 1384.1675 1390.3058 1399.8793 1408.4248 1456.4438 1463.3334 1466.2150 1473.5269 1474.8918 1477.9263 1480.6751 1482.5255 1483.1477 1492.5304 2902.6164 2927.1218 2947.3607 2950.4012 2953.9158 2965.8459 2973.5218 2975.9700 2982.0443 2985.4608 2999.1212 3016.7119 3046.9651 3068.4804 3076.4100 3078.6164 3079.0193 3087.5675 3088.2445 3572.0925 3.0531 3.7751 3.0220 1.8295 3.1575 3.1602 2.7284 3.0453 3.0818 1.4736 1.1263 1.5183 1.3800 1.3385 1.6029 2.8986 3.2540 2.7915 3.2243 2.3443 3.3353 3.5698 2.9291 1.0775 3.4141 2.6401 1.4415 1.3764 1.9661 1.4799 1.9781 1.8737 2.2903 3.8186 2.9867 5.7853 1.6661 2.2716 2.3868 2.1818 2.0960 1.7256 1.5375 1.8939 1.2464 1.2244 1.2235 1.2427 1.1048 1.2968 1.1938 1.3526 1.2421 1.3683 1.4090 1.2389 1.2737 1.2376 1.5773 1.5139 1.0828 1.0565 1.0615 1.0644 1.0540 1.0661 1.0418 1.0772 1.0708 1.0858 1.0551 1.0558 1.0594 1.1049 1.0838 1.0804 1.0377 1.0358 1.0418 1.0974 1.0601 1.1061 1.1012 1.0994 1.1022 1.0990 1.0990 1.1001 1.0992 1.0662 0.0004 0.0013 0.0032 0.0034 0.0135 0.0179 0.0227 0.0373 0.0516 0.0354 0.0335 0.0463 0.0469 0.0520 0.0648 0.1690 0.1932 0.2403 0.2896 0.2591 0.4244 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