Gaussian 09 GINC-KIMIK2064 CBGUSER 000143419 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28171.inp" -scrdir="/scratch/" chk=000143419.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143419 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 6 3 4 12 7 13 14 8 15 16 6 9 10 17 11 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4254 1.354 1.5328 1.5332 1.0978 1.5233 1.0969 1.0946 1.523 1.0945 1.0973 1.5113 1.5301 1.5301 1.0979 1.3405 1.0947 1.0945 1.0947 1.0952 1.0935 1.0946 1.0955 1.0954 1.0965 1.0953 1.0959 1.0956 1.085 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 6 6 6 9 9 10 1 1 5 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 30 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 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 6 3 4 12 4 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 10 17 10 17 17 5 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 31 111.6471 108.4847 109.8488 110.8288 110.6879 106.9287 110.0158 112.3293 109.878 110.9277 108.0179 107.8533 107.6725 112.8458 111.2754 110.3058 106.6082 109.7401 105.7672 111.1299 111.1503 108.2998 110.6544 107.1731 108.2777 115.2224 121.6906 123.087 110.1104 111.5034 110.9509 107.7407 108.0328 108.3769 109.8278 111.8722 111.2419 107.0521 107.874 108.8046 112.5865 111.9824 109.6796 108.7187 106.5454 107.0378 110.6279 111.569 110.9484 107.9084 107.7471 107.8889 121.6007 122.8225 115.5234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 9 9 10 10 17 17 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 1 1 5 5 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 3 4 12 5 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 1 11 1 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 30 31 -178.6207 60.2683 -61.5128 -120.0293 59.9974 57.802 -62.468 178.5932 178.3943 58.1242 -60.8146 -61.7788 177.9511 59.0123 -179.0347 -59.2401 57.8255 61.1883 -179.0172 -61.9516 -56.7696 63.0249 -179.9095 177.6742 -62.7861 58.1237 -60.9846 58.555 179.4648 55.1285 174.6682 -64.422 171.2579 -70.0145 51.9036 48.8094 167.537 -70.5449 -65.2883 53.4393 175.3574 148.1652 -31.8619 -88.1251 91.8478 30.6998 -149.3273 71.8247 -51.0465 -169.7285 -52.1673 -175.0385 66.2794 -170.0265 67.1023 -51.5797 177.8248 -62.036 58.2962 -58.1949 61.9443 -177.7235 58.9866 179.1258 -60.542 1.8458 179.0691 -178.1255 -0.9022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 27786 LenC2= 5438 LenP2D= 18465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00341 0.00365 0.00371 0.00401 0.00456 0.00598 0.00871 0.02229 0.02583 0.02915 0.03289 0.03567 0.03587 0.03868 0.04490 0.04837 0.04877 0.04930 0.05173 0.05448 0.05490 0.05560 0.05586 0.05603 0.05638 0.05645 0.05652 0.05950 0.07821 0.08355 0.08464 0.12146 0.12345 0.15275 0.15781 0.15955 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16043 0.16052 0.16109 0.16190 0.17098 0.17933 0.18655 0.19526 0.21612 0.22090 0.22614 0.25692 0.29014 0.29162 0.29579 0.29845 0.30078 0.30911 0.31845 0.33634 0.33859 0.33980 0.34063 0.34085 0.34133 0.34173 0.34200 0.34207 0.34223 0.34249 0.34261 0.34273 0.34285 0.34297 0.34388 0.34409 0.35108 0.35248 0.35714 0.36662 0.40278 0.51186 0.57896 RFO step: Lambda=-1.34234591D-07. 1 2 0.00075029 0.00000034 0.00000023 0.00000013 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 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 2.81390 2.66175 2.90772 2.92236 2.10150 2.91432 2.09280 2.09294 2.92006 2.08958 2.09263 2.88483 2.91578 2.93773 2.09781 2.57580 2.08841 2.08620 2.09095 2.08782 2.08918 2.09177 2.09016 2.08777 2.08843 2.08954 2.09012 2.08466 2.06558 2.06214 2.09019 1.83660 1.91723 1.89027 1.98322 1.91341 1.91958 1.97895 1.88223 1.89091 1.92144 1.91947 1.86706 1.97151 1.89751 1.89571 1.90918 1.92275 1.86392 1.98135 1.92683 1.84785 1.93558 1.89240 1.87436 1.89426 2.18697 2.20187 1.94058 1.92670 1.94027 1.88856 1.88196 1.88375 1.93335 1.95308 1.93965 1.87661 1.87807 1.87993 1.94052 1.94883 1.91692 1.89012 1.87693 1.88829 1.92660 1.92744 1.93335 1.88845 1.89385 1.89302 2.15408 2.09283 2.03627 -2.74582 1.39621 -0.70064 3.12776 -0.00097 1.17903 -0.95316 -2.96826 -3.00604 1.14496 -0.87014 -0.85036 -2.98255 1.28554 -2.88287 -0.76028 1.26174 1.34840 -2.81220 -0.79018 -0.80391 1.31868 -2.94248 -3.10257 -1.00634 1.08365 -0.99234 1.10388 -3.08932 1.06065 -3.12631 -1.03633 3.12898 -1.06031 1.04215 1.01299 3.10688 -1.07384 -1.03080 1.06309 -3.11764 2.94238 -0.21222 -1.15497 1.97362 0.86844 -2.28615 1.13495 -0.97820 -3.07295 -1.04619 3.12384 1.02909 -3.10006 1.06997 -1.02477 3.04987 -1.14579 0.95179 -1.02174 1.06579 -3.11982 1.04310 3.13062 -1.05499 -0.01650 3.12803 3.14020 0.00154 0.00012 0.00003 0.00000 -0.00008 -0.00003 0.00001 -0.00001 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-0.00062 -0.00069 -0.00068 -0.00058 -0.00065 -0.00063 -0.00049 -0.00056 -0.00054 -0.00070 -0.00064 -0.00066 -0.00063 -0.00057 -0.00059 -0.00054 -0.00048 -0.00050 -0.00017 -0.00016 -0.00015 -0.00003 -0.00002 -0.00001 -0.00023 -0.00021 -0.00020 -0.00004 -0.00012 -0.00005 -0.00019 -0.00028 -0.00021 -0.00014 -0.00022 -0.00015 0.00016 -0.00009 0.00016 -0.00010 0.00013 -0.00013 0.00004 -0.00005 0.00000 -0.00003 -0.00012 -0.00007 0.00008 -0.00001 0.00004 -0.00005 -0.00013 -0.00006 0.00001 -0.00006 0.00000 -0.00006 -0.00014 -0.00007 0.00020 -0.00019 0.00050 0.00011 0.00011 0.00003 -0.00001 -0.00023 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00007 0.00003 -0.00003 -0.00004 -0.00006 -0.00003 0.00000 0.00008 0.00002 0.00004 0.00008 0.00003 -0.00001 0.00000 0.00002 0.00012 0.00005 -0.00001 0.00006 0.00005 0.00001 -0.00039 0.00009 0.00002 -0.00006 -0.00018 0.00001 0.00012 0.00001 -0.00002 0.00005 -0.00006 -0.00014 0.00017 -0.00002 0.00025 0.00007 -0.00026 -0.00003 0.00000 0.00014 -0.00008 0.00015 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-0.00002 0.00001 -0.00016 -0.00005 0.00026 0.00008 0.00020 -0.00032 -0.00030 -0.00030 -0.00017 -0.00015 -0.00015 -0.00045 -0.00043 -0.00043 0.00025 -0.00059 0.00112 0.00028 2.81433 2.66198 2.90776 2.92212 2.10140 2.91434 2.09277 2.09292 2.92009 2.08956 2.09261 2.88482 2.91581 2.93774 2.09771 2.57576 2.08845 2.08618 2.09096 2.08787 2.08917 2.09172 2.09013 2.08778 2.08851 2.08955 2.09007 2.08467 2.06559 2.06213 2.08973 1.83661 1.91737 1.89018 1.98294 1.91329 1.91990 1.97896 1.88232 1.89105 1.92137 1.91924 1.86712 1.97146 1.89791 1.89570 1.90890 1.92275 1.86387 1.98154 1.92681 1.84800 1.93546 1.89226 1.87429 1.89426 2.18690 2.20194 1.94054 1.92685 1.94026 1.88850 1.88193 1.88374 1.93328 1.95323 1.93965 1.87647 1.87804 1.88002 1.94060 1.94892 1.91698 1.89017 1.87681 1.88812 1.92657 1.92741 1.93337 1.88849 1.89384 1.89302 2.15409 2.09296 2.03613 -2.74662 1.39565 -0.70161 3.12746 -0.00053 1.17912 -0.95305 -2.96835 -3.00593 1.14509 -0.87021 -0.85012 -2.98229 1.28559 -2.88259 -0.76012 1.26206 1.34874 -2.81197 -0.78979 -0.80346 1.31902 -2.94199 -3.10291 -1.00668 1.08338 -0.99261 1.10362 -3.08950 1.06028 -3.12668 -1.03661 3.12977 -1.05965 1.04302 1.01350 3.10727 -1.07325 -1.03006 1.06370 -3.11681 2.94266 -0.21269 -1.15473 1.97311 0.86868 -2.28667 1.13500 -0.97834 -3.07297 -1.04617 3.12368 1.02905 -3.09979 1.07006 -1.02457 3.04955 -1.14609 0.95149 -1.02191 1.06564 -3.11997 1.04264 3.13019 -1.05542 -0.01626 3.12744 3.14131 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000020 0.003308 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.946494e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 2 6 3 4 12 7 13 14 8 15 16 6 9 10 17 11 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4891 1.4085 1.5387 1.5464 1.1121 1.5422 1.1075 1.1075 1.5452 1.1058 1.1074 1.5266 1.543 1.5546 1.1101 1.3631 1.1051 1.104 1.1065 1.1048 1.1055 1.1069 1.1061 1.1048 1.1051 1.1057 1.106 1.1032 1.0931 1.0912 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 6 6 6 9 9 10 1 1 5 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 30 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 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 6 3 4 12 4 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 10 17 10 17 17 5 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 31 119.7591 105.2292 109.8493 108.3047 113.6302 109.6302 109.9836 113.3854 107.8439 108.3409 110.0904 109.9775 106.9744 112.9589 108.7195 108.6161 109.3881 110.1656 106.7945 113.5228 110.3992 105.8739 110.9007 108.4263 107.3932 108.5333 125.3044 126.1578 111.1869 110.3915 111.1691 108.2066 107.8285 107.9311 110.7726 111.9033 111.1339 107.5218 107.6054 107.7121 111.1834 111.6596 109.8315 108.296 107.5402 108.1912 110.3863 110.434 110.7727 108.2 108.5097 108.4619 123.4196 119.9104 116.6698 -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 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 2 2 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 9 9 10 10 17 17 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 1 1 5 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 3 4 12 5 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 11 1 11 1 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 30 -157.3239 79.9968 -40.1437 179.2075 -0.0555 67.5532 -54.6119 -170.0686 -172.2334 65.6014 -49.8552 -48.7222 -170.8874 73.6559 -165.1761 -43.5608 72.2924 77.2578 -161.127 -45.2737 -46.0605 75.5548 -168.5919 -177.764 -57.6592 62.0883 -56.8571 63.2477 -177.0048 60.7706 -179.1246 -59.3771 179.2776 -60.7513 59.7107 58.0403 178.0113 -61.5267 -59.0605 60.9106 -178.6274 168.5859 -12.1591 -66.175 113.08 49.7581 -130.9869 65.0281 -56.0469 -176.0671 -59.9421 178.9829 58.9627 -177.6201 61.305 -58.7152 174.7447 -65.6491 54.5335 -58.5412 61.0651 -178.7524 59.765 179.3712 -60.4462 -0.9456 179.2229 179.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425433 0.000000 2.401447 1.532840 0.000000 2.422092 1.533166 2.522036 0.000000 2.421100 3.436270 4.650266 3.436875 0.000000 1.354049 2.299846 3.628785 2.800679 1.511346 0.000000 2.890447 2.538558 1.523296 3.888800 5.297254 4.139534 0.000000 3.786064 2.546190 3.032106 1.522954 4.911922 4.204703 4.449006 0.000000 3.671138 4.367344 5.753578 3.990683 1.530095 2.508504 6.541477 5.258112 0.000000 3.224016 4.528147 5.535433 4.818959 1.530063 2.508785 5.859128 6.328831 2.516718 0.000000 2.353210 2.867518 4.275944 3.425263 2.508635 1.340535 4.632068 4.555823 2.895868 3.348802 0.000000 2.085594 1.097750 2.129456 2.169744 3.970136 2.601015 2.756761 2.774528 4.704630 5.048363 2.619050 0.000000 2.676101 2.167100 1.096943 2.747495 4.653696 3.943983 2.134811 3.370023 5.841784 5.457301 4.852342 3.047141 0.000000 3.358683 2.178634 1.094625 2.784037 5.509205 4.459849 2.130972 2.695769 6.458902 6.520183 4.943953 2.464907 1.769327 0.000000 2.695928 2.183219 3.483021 1.094546 2.968884 2.507330 4.710692 2.114316 3.149413 4.469629 2.943573 2.543165 3.754051 3.794387 0.000000 2.671597 2.173103 2.785140 1.097318 3.382661 3.154917 4.190972 2.156938 4.054433 4.673399 4.084078 3.080372 2.557739 3.161351 1.747818 0.000000 2.512181 3.355331 4.373028 3.090150 1.097863 2.128719 5.211284 4.557140 2.130367 2.144771 3.325494 4.131019 4.149545 5.203445 2.813335 2.705872 0.000000 3.898087 3.484335 2.159996 4.678243 6.268851 5.190433 1.094725 5.045781 7.546936 6.780534 5.725708 3.736233 2.473406 2.431890 5.598830 4.864833 6.079596 0.000000 2.609300 2.830390 2.177283 4.229275 4.868953 3.831431 1.094477 5.087773 6.237444 5.171174 4.443972 3.181236 2.478206 3.056668 4.932037 4.402725 4.843161 1.768185 0.000000 3.243872 2.785699 2.170565 4.213662 5.627966 4.285250 1.094709 4.643770 6.748695 6.220130 4.453226 2.553693 3.057249 2.504980 4.909013 4.752955 5.722030 1.771657 1.775312 0.000000 4.569910 3.483400 4.060055 2.156501 5.244806 4.786351 5.513315 1.095241 5.332080 6.728617 5.130092 3.735283 4.249267 3.737818 2.368647 2.523713 4.821514 6.095195 6.102655 5.733492 0.000000 4.186914 2.902525 2.803331 2.180845 5.591148 4.877821 4.227444 1.093541 6.120452 6.916421 5.356602 3.253808 2.991803 2.211040 3.039840 2.478375 5.113271 4.602512 4.977556 4.548255 1.760060 0.000000 4.076762 2.753629 3.317565 2.173785 5.333326 4.399648 4.518596 1.094556 5.597095 6.737947 4.435385 2.530297 3.943249 2.856350 2.532115 3.074532 5.183503 5.153442 5.244853 4.451208 1.770166 1.779194 0.000000 4.202968 4.964761 6.403119 4.786121 2.197503 2.889520 7.027771 6.009578 1.095532 2.738496 2.851085 5.111579 6.611183 7.120380 3.907181 5.000474 3.064145 8.078376 6.675367 7.101236 6.128826 6.921574 6.189531 0.000000 3.783628 4.115025 5.554974 3.461453 2.189965 2.719117 6.510224 4.525061 1.095423 3.482666 2.932461 4.366850 5.719246 6.100900 2.463108 3.661598 2.535731 7.506294 6.389116 6.663982 4.474220 5.471808 4.820251 1.780562 0.000000 4.476623 5.200027 6.493166 4.661346 2.161830 3.448418 7.344470 5.900403 1.096503 2.806330 3.978276 5.659975 6.427849 7.205509 3.859979 4.505934 2.400878 8.300915 6.998208 7.654767 5.837901 6.714172 6.366676 1.756896 1.762425 0.000000 4.153512 5.396752 6.368701 5.475204 2.172891 3.461615 6.786048 6.968772 2.753869 1.095260 4.311829 5.996439 6.159228 7.338317 5.075833 5.171521 2.478906 7.658875 6.092027 7.224849 7.241917 7.550036 7.474784 3.024208 3.787537 2.597607 0.000000 3.705899 5.001364 6.091861 5.430383 2.185128 2.796406 6.257255 6.899260 2.798194 1.095852 3.212409 5.313963 6.172368 7.063070 4.987268 5.465316 3.071760 7.228121 5.547771 6.452032 7.331670 7.559778 7.159514 2.573519 3.784287 3.223639 1.771616 0.000000 3.018723 4.416228 5.158826 4.939967 2.177212 2.757622 5.295746 6.456621 3.476140 1.095644 3.740693 5.021087 4.995953 6.212107 4.828908 4.722646 2.493951 6.130918 4.482774 5.753890 6.980040 6.894395 6.897659 3.772006 4.335392 3.788404 1.769632 1.771707 0.000000 2.630530 2.806539 4.057611 3.646924 3.503187 2.121015 4.216499 4.540026 3.959085 4.278075 1.085045 2.185748 4.834571 4.607249 3.365216 4.470419 4.215173 5.293690 4.169390 3.805349 5.250442 5.269517 4.203785 3.889314 3.870697 5.045875 5.296353 4.095124 4.496397 0.000000 3.349406 3.879181 5.331156 4.195482 2.775768 2.131904 5.712370 5.265765 2.633269 3.491144 1.083340 3.600952 5.875480 5.962339 3.488600 4.823382 3.735526 6.806567 5.494815 5.496153 5.681521 6.165162 5.110076 2.221121 2.714298 3.694878 4.321378 3.130141 4.126282 1.834100 0.000000 1.4979336 0.6601396 0.5403660 -9.88320 -9.87949 -9.87658 -9.87411 -9.86843 -9.86834 -0.98145 -0.74501 -0.72056 -0.68099 -0.65542 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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 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|30 H 1S|2S|31 H 1S|2S 1.13218 0.85950 0.93334 0.90368 0.99258 1.19596 1.30299 0.13641 0.38662 0.42567 1.17442 0.81399 0.74856 0.52074 0.78430 0.83807 0.94207 -0.00423 0.02303 0.12007 1.17424 0.81419 0.72613 0.60824 0.89174 0.88166 0.91218 0.15272 0.07488 0.18717 1.17423 0.81418 0.72639 0.60464 0.90114 0.86927 0.91750 0.13095 0.08607 0.17059 1.17428 0.81410 0.72868 0.56568 0.88029 0.86732 0.89938 0.03678 0.03030 0.15106 1.17444 0.81389 0.77646 0.28142 0.81218 0.78070 0.94481 -0.12444 0.15240 -0.05535 1.17420 0.81434 0.72506 0.67888 0.93006 0.88154 0.91464 0.22888 0.14883 0.20835 1.17420 0.81434 0.72419 0.68514 0.89777 0.90632 0.92290 0.17836 0.19578 0.22782 1.17423 0.81429 0.72668 0.68768 0.90801 0.89155 0.91960 0.21045 0.17230 0.20846 1.17423 0.81427 0.72736 0.68607 0.90172 0.88986 0.92732 0.20127 0.16073 0.23056 1.17427 0.81424 0.73899 0.59756 0.92064 0.83503 0.92146 0.28402 0.31522 0.12407 0.52282 0.29686 0.51694 0.27498 0.51934 0.26403 0.51979 0.25598 0.51641 0.27241 0.51841 0.26534 0.51598 0.27198 0.51285 0.24215 0.51587 0.28092 0.51492 0.26608 0.51726 0.25736 0.51487 0.27167 0.51523 0.27672 0.51513 0.26164 0.51545 0.26943 0.51540 0.27210 0.51365 0.26738 0.51430 0.24950 0.51594 0.26838 0.51633 0.25204 -0.3250 -1.3576 0.1257 1.4016 -67.1819 -73.3019 -69.6223 -0.2750 0.8474 -0.2685 2.8534 -3.2665 0.4131 -0.2750 0.8474 -0.2685 2.7352 3.5297 -1.7996 0.5948 2.6728 1.4124 0.7454 2.0034 3.4267 -0.0584 -2041.6597 -834.0827 -326.9353 -3.6952 -12.6376 5.6581 0.7905 -0.6602 -3.4459 -498.6938 -385.8585 -199.8969 1.0260 -1.8510 -2.9680 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 0 136.1064 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489054 0.000000 2.405949 1.538700 0.000000 2.484461 1.546444 2.581986 0.000000 2.383568 3.799971 4.722266 4.504581 0.000000 1.408538 2.506663 3.710795 3.217909 1.526588 0.000000 2.996074 2.574817 1.542192 3.957490 4.915404 4.107696 0.000000 3.858362 2.577492 3.282887 1.545231 5.907069 4.499486 4.592070 0.000000 3.767993 5.056581 6.152196 5.560548 1.542963 2.567373 6.350680 6.870278 0.000000 2.943744 4.314834 4.839364 5.392284 1.554581 2.530138 4.556429 6.743958 2.551255 0.000000 2.461914 2.940907 4.365616 3.389591 2.577559 1.363056 4.796222 4.327630 2.975093 3.583816 0.000000 2.119934 1.112065 2.180364 2.191718 4.090165 2.659850 2.741752 2.729485 5.181788 4.521859 2.654304 0.000000 2.563317 2.153693 1.107461 2.850305 4.728284 3.970391 2.185903 3.778616 6.215172 4.862818 4.853610 3.075525 0.000000 3.366890 2.160262 1.107535 2.734469 5.734393 4.599826 2.184511 2.899390 7.112496 5.923339 5.050984 2.587237 1.780245 0.000000 2.593434 2.170664 3.495507 1.105756 4.092756 2.844172 4.735676 2.178270 4.906021 5.232951 2.809589 2.616793 3.714998 3.795177 0.000000 2.820550 2.170508 2.709280 1.107372 4.794563 3.755840 4.207670 2.189473 5.933885 5.660182 4.206056 3.089035 2.542297 2.852385 1.776675 0.000000 2.504046 3.942677 4.736954 4.431477 1.110112 2.118935 5.131058 5.938008 2.167003 2.163520 3.291367 4.500212 4.492917 5.742679 4.044640 4.465851 0.000000 3.953317 3.532591 2.198096 4.772489 5.818091 5.135058 1.105141 5.308283 7.293336 5.322946 5.889271 3.783223 2.522583 2.545610 5.642143 4.850356 5.933029 0.000000 2.656973 2.818000 2.187132 4.298307 4.148677 3.618122 1.103971 5.201225 5.586573 3.567381 4.484894 3.024549 2.550903 3.101990 4.884729 4.535654 4.411383 1.789547 0.000000 3.484683 2.865343 2.198885 4.255353 5.317281 4.356201 1.106481 4.628804 6.625397 4.960904 4.761183 2.584128 3.111641 2.537134 4.987598 4.737968 5.721463 1.787293 1.787512 0.000000 4.661104 3.534043 4.248186 2.195301 6.549542 5.205640 5.634723 1.104828 7.399641 7.535549 4.973886 3.765193 4.573309 3.834194 2.514649 2.533853 6.478944 6.307601 6.221051 5.723864 0.000000 4.283590 2.865398 3.025685 2.210095 6.528405 5.153634 4.290471 1.105545 7.633025 7.177672 5.127983 3.049809 3.541331 2.303699 3.111740 2.562946 6.533754 4.820293 5.084899 4.328155 1.782792 0.000000 4.113745 2.846156 3.732538 2.201453 6.004632 4.505758 4.791695 1.106915 6.837257 6.817129 4.035741 2.547872 4.446457 3.397218 2.543556 3.114967 6.228690 5.601805 5.376485 4.582438 1.784852 1.786646 0.000000 4.197222 5.354734 6.481682 5.986087 2.199432 2.883804 6.514280 7.161558 1.106064 2.812221 2.931673 5.250930 6.711586 7.412373 5.349488 6.519702 3.098977 7.495141 5.751853 6.615594 7.756212 7.921861 6.962104 0.000000 4.046112 5.192373 6.437341 5.389047 2.204469 2.821669 6.865601 6.641485 1.104802 3.524498 2.955586 5.347438 6.485817 7.311276 4.565749 5.755727 2.534272 7.843352 6.224130 7.135879 7.022756 7.510337 6.617747 1.791979 0.000000 4.549789 5.936373 6.900549 6.460656 2.181533 3.511426 7.025156 7.837683 1.105148 2.783202 4.067455 6.148123 6.842537 7.911288 5.837004 6.712711 2.490022 7.888031 6.166182 7.385128 8.349647 8.567681 7.872931 1.783679 1.790052 0.000000 3.899044 5.321954 5.760866 6.323543 2.199312 3.490758 5.452078 7.733308 2.791735 1.105738 4.537929 5.604556 5.644018 6.862285 6.123724 6.480132 2.500184 6.105880 4.413198 5.931278 8.478305 8.169006 7.860594 3.147484 3.809167 2.566605 0.000000 3.434433 4.617521 5.193048 5.804175 2.200150 2.830817 4.705767 7.013932 2.812888 1.106044 3.543549 4.557468 5.427261 6.224453 5.638487 6.245028 3.091413 5.517773 3.736611 4.872908 7.867070 7.448312 6.917824 2.621224 3.833654 3.152642 1.791636 0.000000 2.597936 3.856719 4.062951 5.067028 2.202297 2.745671 3.664730 6.397524 3.513663 1.103153 3.936418 4.179882 4.021218 5.163013 5.132281 5.239502 2.509180 4.327417 2.631679 4.209565 7.248429 6.677563 6.566454 3.830104 4.376390 3.791136 1.792789 1.792498 0.000000 2.789250 2.673682 4.140614 2.954030 3.579559 2.166534 4.687515 3.550139 4.063126 4.487778 1.093058 2.133393 4.791351 4.612763 2.477172 3.948523 4.194087 5.779861 4.624471 4.502022 4.219118 4.366666 3.076346 3.975785 3.954850 5.157175 5.503230 4.398222 4.664865 0.000000 3.434458 4.031660 5.440715 4.397795 2.822496 2.128876 5.775900 5.271862 2.620858 3.850982 1.091239 3.692122 5.906115 6.136758 3.682380 5.191490 3.644402 6.868022 5.371267 5.688577 5.824065 6.130342 4.892637 2.319618 2.500850 3.708661 4.666789 3.667104 4.455304 1.859123 0.000000 1.4960887 0.6173794 0.4799509 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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 27786 LenC2= 5407 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.250592953273 -467.365521332222 -0.114928378949 -467.588171665821 -0.222650333599 -467.586914651665 0.001257014157 -467.596683021818 -0.009768370154 -467.597015382997 -0.000332361179 -467.597021148586 -0.000005765588 -467.597023026348 -0.000001877762 -467.597059360737 -0.000036334389 -467.597059546546 -0.000000185809 -467.597059503853 0.000000042693 -467.597059562452 -0.000000058599 -467.597059563959 -0.000000001507 -467.597059564008 -0.000000000049 -467.597059564018 -0.000000000010 -467.597059564 15 4.658693030824e+02 -2.433054019675e+03 8.266041771320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27869442e-01 -5.34131690e-01 4.94684728e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014326963 0.027423164 0.024522238 -0.039445964 -0.016183102 0.010891278 0.003423530 0.008801809 0.000683914 -0.000462353 -0.007527204 -0.001586546 0.003230009 -0.003441040 -0.003218328 0.042126806 -0.007512762 -0.008762154 -0.001519356 0.005649943 0.000299664 -0.002668585 -0.004682762 0.003529428 0.006304976 -0.005360216 0.004607922 0.001152912 0.006000169 0.004681905 0.003413183 0.002200630 -0.020761969 0.001256173 -0.002044559 -0.009419360 0.001938530 -0.003535332 0.007245394 -0.002130052 -0.007422088 -0.001701499 0.008265708 0.001430041 -0.004874815 -0.000258663 0.003895946 0.006832567 -0.005936873 0.000509778 0.004911093 -0.006357535 0.003869013 0.001702842 0.005116304 0.002731392 0.000233841 -0.000690312 0.001502198 -0.007725384 0.000493773 -0.006928109 0.000645868 -0.006851330 0.001228283 0.001911550 -0.002719779 -0.000348568 -0.007195400 0.002049575 0.001986244 -0.005736754 -0.003717088 -0.004082984 -0.002895373 0.004971915 -0.001609731 0.004896053 0.005249628 -0.001431948 0.005019966 0.001795230 0.000863823 -0.005811103 -0.003106860 0.005225711 0.001877137 -0.005436090 0.001987898 -0.004501669 0.004839552 -0.003195637 -0.000302306 0.042126806 0.008898873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.621962914545 -467.621999482458 -0.000036567913 -467.621998836756 0.000000645703 -467.622082781326 -0.000083944570 -467.622082922075 -0.000000140749 -467.622082935369 -0.000000013295 -467.622082981541 -0.000000046172 -467.622082989842 -0.000000008301 -467.622082990105 -0.000000000263 -467.622082990123 -0.000000000019 -467.622082990128 -0.000000000005 -467.622082990 11 4.650544202046e+02 -2.398841442708e+03 8.100249188191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.773227 -9.948451 -9.947629 -9.903592 -9.892202 -9.891722 -9.887390 -9.879074 -9.877833 -9.875430 -9.871121 -0.947548 -0.739721 -0.711249 -0.677663 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0.18815 -0.92134 0.65621 0.00550 0.03297 0.10810 -0.17970 -0.59646 -0.53858 -2.59033 1.67302 -2.19626 -0.35665 -1.14001 -0.83260 0.05432 -0.02297 1.19999 0.01380 0.03654 0.07283 -0.07018 -0.01359 -0.02757 -0.00730 -0.03353 -0.05684 -0.08859 0.12531 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|30 H 1S|2S|31 H 1S|2S 1.13234 0.85935 0.94118 0.92343 0.96393 1.27283 1.19135 0.15969 0.46298 0.39862 1.17450 0.81401 0.74815 0.54675 0.70651 0.90144 0.91816 -0.01321 0.01485 0.10735 1.17429 0.81420 0.72559 0.62520 0.89747 0.85959 0.90597 0.16144 0.06225 0.18605 1.17428 0.81423 0.72437 0.63049 0.89414 0.86343 0.90741 0.14102 0.10197 0.16580 1.17432 0.81410 0.72511 0.59172 0.85199 0.86483 0.90564 0.03205 0.05566 0.15402 1.17458 0.81401 0.78032 0.29320 0.79403 0.81393 0.87824 -0.15460 0.13521 0.01100 1.17425 0.81435 0.72425 0.69050 0.92787 0.86568 0.91096 0.23371 0.14150 0.21274 1.17425 0.81439 0.72429 0.68657 0.88519 0.91612 0.90104 0.17040 0.22606 0.19710 1.17425 0.81433 0.72438 0.69867 0.87661 0.91622 0.91168 0.17078 0.21890 0.20428 1.17427 0.81432 0.72635 0.68926 0.92764 0.84869 0.92129 0.23079 0.12526 0.23266 1.17427 0.81435 0.73329 0.60681 0.93291 0.84798 0.88678 0.24984 0.32124 0.17775 0.51525 0.31082 0.51132 0.27436 0.51315 0.29036 0.51232 0.24923 0.51294 0.27835 0.51211 0.27251 0.51121 0.27498 0.50960 0.25316 0.51076 0.28404 0.51041 0.26705 0.51181 0.27455 0.51030 0.27958 0.51033 0.28282 0.51069 0.26433 0.51112 0.27511 0.51153 0.27875 0.50969 0.27955 0.51050 0.25095 0.51266 0.26726 0.51140 0.26332 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305716 0.081498 -0.412043 -0.417151 -0.169432 0.460090 -0.695804 -0.695408 -0.710091 -0.690554 -0.745227 0.173930 0.214314 0.196492 0.238450 0.208713 0.215378 0.213815 0.237242 0.205201 0.222544 0.213644 0.210123 0.206854 0.224974 0.213772 0.209727 0.210754 0.238552 0.220077 0.225281 0.00000 -3.11410883e-01 -1.20884513e-01 -5.57940241e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7915 -0.3073 -0.1418 0.8608 -65.9269 -71.7310 -71.1932 1.0267 0.7319 0.4805 3.6901 -2.1140 -1.5761 1.0267 0.7319 0.4805 1.6704 28.8934 -9.3609 -4.4028 10.7860 0.9327 -0.3406 9.2425 -1.7807 0.3096 -2250.8730 -916.7910 -309.5632 -110.7395 15.2501 -104.1792 -105.0059 11.1533 -99.2600 -529.4495 -420.0757 -202.7949 -30.7194 -0.0670 -39.1490 0 -467.622083 2.809E-9 3.435E-5 2.7435278,-1.5717131,-1.1718147,0.7633058,0.5441756,0.3572059 C01 [X(C10H20O1)] -0.3114109 -0.1208845 -0.055794 @ 0.000090865 0.000077973 0.000101238 -0.000087904 -0.000117238 -0.000109217 -0.000037449 -0.000074149 0.000017310 0.000041865 0.000125961 0.000019109 -0.000042937 0.000003410 -0.000008846 0.000000210 -0.000050522 -0.000016885 0.000017794 -0.000016774 -0.000007400 0.000004095 0.000034002 -0.000030642 -0.000031302 0.000011678 -0.000022709 0.000016360 -0.000018837 -0.000025450 0.000023748 -0.000002134 0.000061880 0.000000955 0.000018530 0.000031232 0.000008696 0.000016182 -0.000013391 -0.000001872 0.000025769 -0.000004505 -0.000017651 -0.000038115 -0.000002666 0.000003895 -0.000004707 0.000001781 0.000022225 0.000012639 -0.000022010 -0.000012278 0.000009720 0.000004249 -0.000007317 0.000014218 -0.000002558 -0.000003589 -0.000001618 -0.000009531 -0.000004681 -0.000019627 0.000015991 -0.000007474 -0.000019546 0.000002289 0.000007756 -0.000013508 0.000016204 0.000013241 0.000002442 0.000010768 0.000016021 -0.000000086 0.000012848 0.000031220 0.000003361 0.000011531 -0.000001596 0.000006583 0.000006710 -0.000006785 -0.000005118 0.000008009 -0.000011745 0.000014860 0.000001740 -0.000004564 0.000006914 -0.000023604 -0.000019802 -0.000002259 -0.000023474 136.1064 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000143419 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28861.inp" -scrdir="/scratch/" chk=000143419-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143419 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000057 0.050013 0.017575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.473280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.1400551569 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489054 0.000000 2.405949 1.538700 0.000000 2.484460 1.546443 2.581986 0.000000 2.383568 3.799971 4.722266 4.504581 0.000000 1.408538 2.506663 3.710795 3.217909 1.526588 0.000000 2.996074 2.574817 1.542192 3.957490 4.915404 4.107696 0.000000 3.858362 2.577492 3.282886 1.545231 5.907069 4.499486 4.592069 0.000000 3.767993 5.056581 6.152196 5.560548 1.542963 2.567373 6.350680 6.870279 0.000000 2.943744 4.314833 4.839364 5.392284 1.554581 2.530138 4.556429 6.743958 2.551255 0.000000 2.461913 2.940907 4.365616 3.389591 2.577559 1.363056 4.796222 4.327630 2.975092 3.583815 0.000000 2.119935 1.112065 2.180364 2.191717 4.090166 2.659851 2.741752 2.729485 5.181789 4.521858 2.654304 0.000000 2.563318 2.153693 1.107461 2.850305 4.728284 3.970391 2.185902 3.778615 6.215172 4.862818 4.853610 3.075524 0.000000 3.366891 2.160262 1.107535 2.734469 5.734393 4.599826 2.184511 2.899389 7.112496 5.923338 5.050984 2.587236 1.780244 0.000000 2.593434 2.170663 3.495507 1.105756 4.092756 2.844172 4.735676 2.178270 4.906021 5.232951 2.809589 2.616793 3.714998 3.795176 0.000000 2.820550 2.170507 2.709279 1.107372 4.794563 3.755839 4.207669 2.189474 5.933885 5.660181 4.206056 3.089036 2.542296 2.852384 1.776675 0.000000 2.504046 3.942676 4.736953 4.431477 1.110112 2.118935 5.131058 5.938008 2.167003 2.163521 3.291366 4.500212 4.492918 5.742679 4.044640 4.465851 0.000000 3.953318 3.532591 2.198097 4.772490 5.818091 5.135059 1.105142 5.308283 7.293336 5.322945 5.889272 3.783223 2.522583 2.545610 5.642143 4.850356 5.933029 0.000000 2.656974 2.818000 2.187133 4.298307 4.148678 3.618123 1.103970 5.201225 5.586574 3.567381 4.484895 3.024549 2.550902 3.101989 4.884729 4.535654 4.411384 1.789547 0.000000 3.484683 2.865344 2.198885 4.255352 5.317281 4.356201 1.106482 4.628803 6.625397 4.960904 4.761183 2.584128 3.111641 2.537134 4.987597 4.737967 5.721463 1.787294 1.787513 0.000000 4.661104 3.534043 4.248186 2.195301 6.549542 5.205640 5.634723 1.104829 7.399641 7.535549 4.973886 3.765193 4.573309 3.834194 2.514650 2.533854 6.478944 6.307602 6.221051 5.723864 0.000000 4.283591 2.865399 3.025686 2.210096 6.528406 5.153635 4.290471 1.105545 7.633025 7.177672 5.127984 3.049809 3.541331 2.303699 3.111740 2.562946 6.533754 4.820293 5.084899 4.328155 1.782792 0.000000 4.113745 2.846157 3.732539 2.201453 6.004633 4.505759 4.791695 1.106915 6.837257 6.817130 4.035742 2.547873 4.446457 3.397218 2.543556 3.114967 6.228691 5.601805 5.376486 4.582438 1.784851 1.786645 0.000000 4.197222 5.354734 6.481682 5.986087 2.199432 2.883804 6.514280 7.161558 1.106064 2.812221 2.931672 5.250931 6.711586 7.412372 5.349488 6.519702 3.098977 7.495142 5.751854 6.615594 7.756213 7.921861 6.962105 0.000000 4.046111 5.192373 6.437341 5.389046 2.204468 2.821668 6.865600 6.641485 1.104802 3.524497 2.955586 5.347438 6.485817 7.311275 4.565749 5.755726 2.534272 7.843352 6.224130 7.135879 7.022756 7.510337 6.617748 1.791979 0.000000 4.549789 5.936373 6.900549 6.460656 2.181533 3.511426 7.025155 7.837682 1.105148 2.783202 4.067454 6.148123 6.842537 7.911288 5.837004 6.712711 2.490022 7.888031 6.166182 7.385128 8.349648 8.567681 7.872931 1.783679 1.790051 0.000000 3.899043 5.321953 5.760865 6.323542 2.199311 3.490758 5.452077 7.733307 2.791734 1.105738 4.537928 5.604556 5.644018 6.862284 6.123723 6.480131 2.500184 6.105879 4.413198 5.931278 8.478305 8.169006 7.860593 3.147483 3.809166 2.566605 0.000000 3.434433 4.617521 5.193048 5.804174 2.200150 2.830817 4.705767 7.013932 2.812888 1.106044 3.543549 4.557467 5.427261 6.224452 5.638486 6.245027 3.091413 5.517773 3.736611 4.872908 7.867070 7.448312 6.917824 2.621223 3.833653 3.152641 1.791635 0.000000 2.597936 3.856718 4.062951 5.067028 2.202297 2.745671 3.664730 6.397523 3.513663 1.103153 3.936418 4.179882 4.021218 5.163012 5.132280 5.239501 2.509180 4.327417 2.631680 4.209565 7.248429 6.677563 6.566455 3.830104 4.376390 3.791135 1.792789 1.792498 0.000000 2.789251 2.673683 4.140614 2.954030 3.579559 2.166534 4.687516 3.550139 4.063126 4.487778 1.093058 2.133394 4.791352 4.612763 2.477172 3.948523 4.194087 5.779862 4.624472 4.502022 4.219119 4.366666 3.076347 3.975785 3.954850 5.157174 5.503230 4.398222 4.664864 0.000000 3.434458 4.031660 5.440715 4.397794 2.822496 2.128876 5.775900 5.271862 2.620858 3.850982 1.091239 3.692123 5.906115 6.136758 3.682380 5.191491 3.644403 6.868022 5.371268 5.688577 5.824066 6.130343 4.892638 2.319619 2.500850 3.708660 4.666788 3.667104 4.455304 1.859123 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:7,8,9,10,11,3,4,5,6,2,1/E:(1,2)(3,4)(6,7)/CRV:5.3,9.3/rA:31OCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1s5;s3;s4;s5;s5;s6;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4960891 0.6173794 0.4799510 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= 27786 LenC2= 5407 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.295392002645 -467.398905039088 -0.103513036443 -467.605506319425 -0.206601280337 -467.607441125389 -0.001934805965 -467.621492730387 -0.014051604998 -467.621947985279 -0.000455254892 -467.621964865867 -0.000016880588 -467.621967912942 -0.000003047075 -467.622120382009 -0.000152469067 -467.622120651562 -0.000000269552 -467.622120636189 0.000000015372 -467.622120664276 -0.000000028087 -467.622120669171 -0.000000004895 -467.622120669250 -0.000000000080 -467.622120669251 0.000000000000 -467.622120669 15 4.650542337721e+02 -2.398841237291e+03 8.100248276926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863834. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.16D+02 5.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 2.81D+01 1.75D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 6.00D-02 3.14D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 6.78D-06 2.06D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 2.94D-10 1.11D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 5.74D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 410 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.575 0.711 113.650 -0.539 -7.829 95.315 175.595 2.879 178.529 -0.294 -30.888 174.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.800S 2017-07-19T10:47:58.000+02:00 -18.77323 -9.94847 -9.94763 -9.90360 -9.89220 -9.89172 -9.88739 -9.87908 -9.87783 -9.87543 -9.87112 -0.94755 -0.73972 -0.71125 -0.67766 -0.65018 -0.61592 -0.60266 -0.55353 -0.54755 -0.50819 -0.47719 -0.43906 -0.41266 -0.40048 -0.39319 -0.38920 -0.37905 -0.35816 -0.34962 -0.34615 -0.34004 -0.33034 -0.32312 -0.31182 -0.30870 -0.29780 -0.29522 -0.29108 -0.28605 -0.27664 -0.26140 -0.25858 -0.18262 0.00261 0.06375 0.08624 0.09276 0.09979 0.10757 0.11664 0.12219 0.12523 0.13396 0.13996 0.14841 0.15099 0.15351 0.16203 0.16611 0.17065 0.17687 0.17936 0.18667 0.19541 0.19597 0.19819 0.20736 0.21512 0.21834 0.22506 0.23561 0.24052 0.24475 0.25198 0.27823 0.28248 0.28821 0.29422 0.30561 0.31313 0.31894 0.32138 0.32922 0.34841 0.35212 0.36806 0.38111 0.39181 0.39941 0.42843 0.43275 0.43760 0.43916 0.44643 0.47168 0.48069 0.49221 0.51409 0.53131 0.53953 0.58408 0.60192 0.61246 0.66815 0.72738 0.84148 0.86186 0.87080 0.87441 0.90782 0.92195 0.96087 0.96789 0.98236 1.01390 1.02254 1.04042 1.05690 1.05854 1.07387 1.08798 1.09098 1.10137 1.11335 1.12639 1.14086 1.16554 1.18335 1.22206 1.23363 1.24964 1.26741 1.29336 1.32574 1.35112 1.38276 1.46148 1.80346 22.40328 22.48045 22.57724 22.58872 22.62318 22.63592 22.65820 22.67938 22.68313 22.70155 41.58616 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305611 0.081553 -0.412101 -0.417349 -0.169343 0.459673 -0.695762 -0.695237 -0.710156 -0.690607 -0.744972 0.173957 0.214328 0.196507 0.238491 0.208756 0.215381 0.213813 0.237219 0.205197 0.222523 0.213611 0.210100 0.206863 0.224976 0.213785 0.209734 0.210773 0.238583 0.220086 0.225233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.305611 0.255510 -0.001267 0.029898 0.046037 0.459673 -0.039532 -0.049003 -0.064532 -0.031518 -0.299654 0.00000 3.26960319e-01 -8.32342508e-02 2.86829292e-02 1.28575338e+02 7.11061707e-01 1.13650171e+02 -5.38813476e-01 -7.82920679e+00 9.53149972e+01 -12.5230 -0.0003 0.0002 0.0006 6.3977 19.0466 33.3217 54.7187 62.2298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4241 54.6749 62.0842 95.6441 104.1405 149.5007 183.2519 209.0034 209.7884 236.4513 244.5539 264.0805 271.9300 321.4608 327.4868 391.7364 405.7046 454.2358 521.1829 534.9344 633.9179 686.1100 741.3636 766.3609 779.3915 824.3438 852.0549 873.7821 916.2515 923.2755 931.8969 958.1685 973.8014 1014.7503 1045.5846 1049.9562 1096.9095 1105.2248 1128.0216 1134.4057 1159.9583 1174.8209 1218.5867 1244.0636 1271.7060 1295.1865 1296.7224 1312.5017 1336.1572 1352.3651 1361.1089 1372.1801 1386.6080 1389.2797 1391.2296 1416.5155 1452.6480 1465.9368 1471.5348 1473.9836 1474.4348 1478.9189 1482.6099 1486.1316 1487.5243 1493.5429 1637.4841 2954.5360 2973.9564 2976.0245 2977.3694 2980.1361 2980.6745 2987.1533 2994.3396 3039.7084 3044.3602 3069.4676 3072.2123 3074.1787 3076.6488 3078.4145 3081.5835 3089.9248 3095.1578 3133.5072 3231.7905 2.6863 3.1122 2.4571 2.4464 2.6713 1.8609 1.3776 1.5441 1.1554 2.0807 1.7270 1.1542 2.1192 2.7944 2.5308 2.6781 2.4379 2.7619 3.3857 2.5175 2.6107 1.2185 1.6465 1.5049 1.7569 1.3679 1.7053 1.9938 1.4267 1.4665 1.7442 1.4780 2.5013 1.3126 2.2126 3.0657 1.5646 1.8214 2.4917 2.2219 2.1775 2.0156 1.9371 1.2595 1.1888 1.3090 1.2437 1.2967 1.5948 1.5991 1.6288 1.2416 1.2171 1.2083 1.2172 1.1733 1.0775 1.0507 1.0485 1.0501 1.0463 1.0515 1.0457 1.0684 1.0545 1.0618 5.2813 1.0829 1.0814 1.0363 1.0359 1.0358 1.0366 1.0600 1.0612 1.1002 1.0998 1.1002 1.1004 1.0996 1.0992 1.0993 1.1002 1.0998 1.0993 1.0622 1.1132 0.0017 0.0055 0.0056 0.0132 0.0171 0.0245 0.0273 0.0397 0.0300 0.0685 0.0609 0.0474 0.0923 0.1701 0.1599 0.2421 0.2364 0.3357 0.5418 0.4244 0.6181 0.3380 0.5332 0.5207 0.6288 0.5477 0.7294 0.8969 0.7057 0.7365 0.8925 0.7995 1.3975 0.7963 1.4252 1.9913 1.1092 1.3109 1.8680 1.6846 1.7262 1.6390 1.6947 1.1485 1.1327 1.2938 1.2321 1.3161 1.6775 1.7231 1.7779 1.3774 1.3788 1.3741 1.3881 1.3870 1.3396 1.3303 1.3377 1.3442 1.3401 1.3550 1.3543 1.3903 1.3748 1.3955 8.3434 5.5697 5.6349 5.4076 5.4106 5.4200 5.4260 5.5728 5.6060 5.9893 6.0056 6.1073 6.1192 6.1230 6.1303 6.1380 6.1553 6.1867 6.2049 6.1450 6.8503 0.0124 0.4968 0.1267 0.3904 0.1586 0.8288 0.1407 0.7113 0.3576 1.5889 0.3284 0.5988 0.5671 0.9516 0.9929 3.0325 1.4815 0.5971 4.3911 2.7738 1.4462 0.5142 1.0469 5.5588 0.7454 87.6929 15.7980 16.1103 4.7541 1.0214 15.3223 13.8810 75.4145 10.8243 1.8727 6.7856 25.0793 4.5308 24.7752 5.8896 78.4711 0.1293 106.7354 3.0641 0.8963 1.4908 0.4638 4.0743 23.2751 3.2662 0.3588 9.7987 17.3507 7.7280 31.4429 7.9461 4.1189 7.7019 1.8780 3.9834 5.8643 9.9354 15.5014 14.3052 16.1993 18.2323 112.4291 15.0030 11.3001 36.3679 27.5804 25.9053 51.4190 20.9707 30.3399 13.3420 2.2542 1.3818 32.3759 68.7535 96.9737 38.8215 35.8754 47.2887 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