Gaussian 09 GINC-KIMIK2032 CBGUSER 000246065 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4207.inp" -scrdir="/scratch/" chk=000246065.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 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 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 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 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 5 7 6 7 11 12 5 6 8 9 13 14 15 16 10 17 18 19 20 21 22 23 11 24 25 26 27 28 29 30 1.4422 1.4366 1.4422 1.4366 1.45 1.4375 1.5496 1.5496 1.5316 1.5333 1.1022 1.1042 1.1042 1.1022 1.5221 1.1059 1.1024 1.0938 1.0938 1.0947 1.0964 1.0964 1.5254 1.1149 1.1149 1.1037 1.1037 1.0937 1.0976 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 5 5 5 6 6 8 1 1 1 4 4 13 2 2 2 4 4 15 1 1 1 2 2 10 4 4 4 18 18 19 4 4 4 21 21 22 7 7 7 11 11 24 3 3 3 10 10 26 3 3 3 28 28 29 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 7 7 12 6 8 9 8 9 9 4 13 14 13 14 14 4 15 16 15 16 16 2 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 114.2471 114.2474 113.3615 107.4804 109.7429 109.4865 109.7433 109.4865 110.8359 110.6756 108.9142 102.1109 112.3807 112.5128 109.7299 110.6775 102.1106 108.9135 112.5121 112.3805 109.7297 109.2824 105.416 109.6858 105.4148 109.6841 117.0587 109.6662 112.0894 112.0894 107.4892 107.4893 107.8046 112.4382 111.257 111.2571 107.4381 107.4382 106.7309 112.4543 109.7383 109.7385 110.1742 110.1742 104.2451 103.0785 109.1353 109.1359 112.5026 112.5019 110.1845 110.7699 102.4841 110.7694 110.5876 111.3242 110.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 5 5 5 7 7 7 6 6 6 12 12 12 11 11 11 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 2 2 2 17 17 17 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 7 7 7 6 6 6 7 7 7 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 13 14 2 10 17 4 15 16 1 10 17 10 26 27 28 29 30 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 57.3098 -66.712 177.2796 -57.8372 -170.7034 62.4391 -57.3051 -177.2747 66.7174 57.8344 170.7015 -62.4429 -179.9959 60.2352 -60.2276 -62.0183 -179.998 62.0227 -52.254 69.7572 -165.7798 67.0409 -170.9479 -46.4848 -171.0978 -49.0865 75.3765 52.2524 165.7786 -69.7593 -67.0423 46.4839 170.9461 171.0961 -75.3777 49.0845 -58.9473 60.3583 -178.2529 58.9496 178.2551 -60.356 -179.9987 -60.6932 60.6957 58.7983 179.3647 -61.7682 -58.7957 61.7707 -179.3622 -179.999 -59.4326 59.4345 -122.1941 114.7984 0.8136 122.2519 -0.7556 -114.7403 0.0305 -122.977 123.0383 -179.9917 -62.5722 62.5884 -57.229 60.1906 -174.6489 57.2453 174.6648 -60.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5426 LenP2D= 18305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.10D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00348 0.00429 0.00473 0.00580 0.01030 0.01127 0.01195 0.01803 0.03662 0.03740 0.04257 0.04431 0.04819 0.04913 0.05392 0.05414 0.05443 0.05453 0.05535 0.05559 0.05565 0.05772 0.05850 0.06482 0.07503 0.08388 0.09183 0.09937 0.10302 0.10487 0.11116 0.11569 0.11615 0.12045 0.12179 0.12915 0.13512 0.15071 0.15584 0.15857 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16071 0.16331 0.19982 0.20312 0.21296 0.23318 0.25838 0.26661 0.27148 0.29140 0.29259 0.29914 0.31799 0.32089 0.32514 0.32860 0.33196 0.33220 0.33257 0.33274 0.33378 0.33412 0.33443 0.33940 0.34040 0.34080 0.34175 0.34294 0.34380 0.34382 0.34385 0.36532 0.37080 0.38276 0.39014 0.39370 0.41997 RFO step: Lambda=-3.48147744D-06. 1 2 3 0.00262508 0.00000495 0.00000000 0.00000187 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78959 2.76898 2.78902 2.76919 2.76943 2.75909 2.93624 2.93611 2.92289 2.92089 2.10726 2.08419 2.08410 2.10725 2.89007 2.12022 2.08420 2.09099 2.09113 2.09259 2.09063 2.09061 2.89565 2.08459 2.08457 2.10594 2.10596 2.10144 2.08156 2.10140 1.92641 1.92554 1.95718 1.86022 1.92664 1.90657 1.92594 1.90656 1.93623 1.95047 1.90773 1.83976 1.91522 1.94445 1.90440 1.94987 1.83995 1.90755 1.94468 1.91523 1.90477 1.94299 1.89524 1.87552 1.89433 1.87491 1.98165 1.93137 1.93271 1.93243 1.89111 1.89051 1.88423 1.94954 1.93440 1.93389 1.88331 1.88358 1.87643 1.96513 1.89642 1.89781 1.90889 1.90894 1.88495 1.86566 1.92006 1.91967 1.93546 1.93568 1.88761 1.94785 1.85726 1.94751 1.90765 1.89507 1.90781 1.01952 -1.10397 3.13442 -1.04952 -3.13399 0.99901 -1.02277 -3.13773 1.10021 1.05113 3.13614 -0.99777 -3.13937 1.04098 -1.03651 -1.06241 3.14106 1.06133 -0.95339 1.16577 -3.00642 1.13839 -3.02563 -0.91464 -3.01127 -0.89211 1.21888 0.95512 3.00815 -1.16342 -1.13712 0.91591 3.02753 3.01301 -1.21715 0.89447 -1.02617 1.07119 -3.12258 1.02553 3.12289 -1.07088 3.14103 -1.04480 1.04462 1.01496 3.11570 -1.08577 -1.01361 1.08713 -3.11434 -3.14047 -1.03974 1.04198 -2.08583 2.08007 0.03249 2.08269 -0.03459 -2.08218 -0.00087 -2.11815 2.11744 -3.13782 -1.04486 1.05275 -1.02767 1.06530 -3.12028 1.03340 3.12636 -1.05921 0.00058 0.00020 0.00054 0.00025 -0.00029 0.00007 0.00001 0.00001 -0.00007 0.00013 -0.00015 -0.00006 -0.00006 -0.00010 -0.00026 -0.00021 -0.00011 -0.00013 -0.00013 -0.00008 -0.00011 -0.00011 0.00020 -0.00002 -0.00003 0.00001 0.00001 -0.00017 -0.00010 -0.00017 0.00001 0.00004 0.00049 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00011 0.00008 0.00008 -0.00004 -0.00001 -0.00009 -0.00002 0.00008 0.00007 -0.00004 -0.00013 0.00003 0.00006 0.00002 0.00006 -0.00005 -0.00008 0.00002 0.00006 0.00003 0.00001 -0.00003 0.00007 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00025 0.00007 0.00007 0.00007 0.00011 -0.00007 0.00017 0.00000 -0.00002 -0.00013 -0.00009 0.00007 0.00002 -0.00007 0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00007 0.00001 0.00004 0.00005 -0.00003 -0.00007 0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00001 0.00006 -0.00001 0.00002 0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00009 -0.00007 -0.00007 0.00003 0.00005 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00001 0.00010 0.00003 0.00008 0.00003 -0.00005 -0.00002 -0.00006 -0.00006 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00008 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00014 -0.00015 -0.00002 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00012 0.00007 0.00002 0.00009 0.00003 -0.00010 0.00008 -0.00013 0.00010 0.00003 0.00003 -0.00019 0.00009 -0.00010 0.00007 -0.00010 0.00022 -0.00001 -0.00004 -0.00004 0.00006 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00017 0.00007 0.00008 -0.00004 -0.00003 0.00009 0.00013 -0.00003 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0.00011 0.00002 -0.00060 0.00003 -0.00005 -0.00138 0.00076 0.00064 -0.00009 -0.00012 -0.00105 -0.00005 0.00067 0.00067 -0.00019 -0.00096 -0.00023 0.00092 -0.00035 0.00083 -0.00024 -0.00055 0.00005 0.00032 0.00017 0.00007 -0.00005 0.00041 -0.00011 0.00009 -0.00023 -0.00019 0.00000 -0.00134 0.00010 0.00029 0.00027 0.00081 -0.00010 0.00087 0.00040 0.00035 -0.00098 -0.00071 0.00009 0.00020 -0.00048 0.00020 -0.00017 0.00034 -0.00012 0.00009 -0.00086 0.00001 -0.00073 0.00043 0.00029 -0.00035 -0.00044 0.00038 0.00095 -0.00014 -0.00013 0.00067 0.00110 0.00052 -0.00093 -0.00054 -0.00021 0.00072 0.00120 0.00202 0.00111 0.00159 0.00240 0.00038 0.00086 0.00168 -0.00063 -0.00159 -0.00094 -0.00092 -0.00187 -0.00123 -0.00025 -0.00120 -0.00056 0.00018 0.00007 0.00024 0.00081 0.00069 0.00087 0.00051 0.00039 0.00057 0.00099 0.00090 0.00090 0.00035 0.00026 0.00025 0.00059 0.00051 0.00050 -0.00394 -0.00348 -0.00358 -0.00243 -0.00197 -0.00208 -0.00309 -0.00263 -0.00274 0.00183 0.00229 0.00128 0.00127 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0.00047 0.00140 -0.00041 -0.00128 -0.00051 -0.00069 -0.00155 -0.00078 -0.00004 -0.00090 -0.00013 0.00021 0.00013 0.00024 0.00079 0.00071 0.00082 0.00051 0.00043 0.00054 0.00099 0.00089 0.00090 0.00041 0.00030 0.00032 0.00062 0.00052 0.00053 -0.00405 -0.00348 -0.00378 -0.00241 -0.00185 -0.00215 -0.00313 -0.00256 -0.00286 0.00190 0.00241 0.00131 0.00129 0.00180 0.00070 0.00188 0.00238 0.00128 2.79129 2.76964 2.79057 2.76997 2.76858 2.75925 2.93614 2.93601 2.92267 2.92137 2.10682 2.08400 2.08391 2.10696 2.88920 2.11966 2.08381 2.09062 2.09076 2.09236 2.09030 2.09028 2.89637 2.08450 2.08445 2.10599 2.10601 2.10097 2.08125 2.10094 1.92634 1.92550 1.95894 1.86065 1.92660 1.90668 1.92606 1.90659 1.93562 1.95041 1.90756 1.83845 1.91599 1.94519 1.90434 1.94964 1.83898 1.90737 1.94545 1.91592 1.90461 1.94184 1.89510 1.87634 1.89406 1.87564 1.98164 1.93081 1.93272 1.93271 1.89134 1.89063 1.88416 1.94994 1.93428 1.93397 1.88308 1.88340 1.87647 1.96363 1.89659 1.89819 1.90911 1.90972 1.88495 1.86666 1.92044 1.91999 1.93448 1.93496 1.88762 1.94799 1.85683 1.94765 1.90753 1.89537 1.90774 1.01989 -1.10441 3.13483 -1.05066 -3.13399 0.99861 -1.02346 -3.13862 1.10012 1.05251 3.13646 -0.99719 -3.13867 1.04206 -1.03588 -1.06329 3.14051 1.06104 -0.95286 1.16657 -3.00470 1.13930 -3.02444 -0.91253 -3.01107 -0.89164 1.22028 0.95471 3.00687 -1.16393 -1.13781 0.91436 3.02674 3.01297 -1.21805 0.89434 -1.02596 1.07131 -3.12234 1.02632 3.12359 -1.07006 3.14154 -1.04437 1.04516 1.01596 3.11659 -1.08486 -1.01320 1.08743 -3.11402 -3.13985 -1.03922 1.04251 -2.08988 2.07659 0.02870 2.08028 -0.03644 -2.08432 -0.00400 -2.12071 2.11458 -3.13592 -1.04245 1.05406 -1.02638 1.06710 -3.11958 1.03527 3.12874 -1.05793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000577 0.000106 0.008478 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.902113e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 5 7 6 7 11 12 5 6 8 9 13 14 15 16 10 17 18 19 20 21 22 23 11 24 25 26 27 28 29 30 1.4762 1.4653 1.4759 1.4654 1.4655 1.46 1.5538 1.5537 1.5467 1.5457 1.1151 1.1029 1.1029 1.1151 1.5294 1.122 1.1029 1.1065 1.1066 1.1074 1.1063 1.1063 1.5323 1.1031 1.1031 1.1144 1.1144 1.112 1.1015 1.112 -DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 5 6 11 5 5 5 6 6 8 1 1 1 4 4 13 2 2 2 4 4 15 1 1 1 2 2 10 4 4 4 18 18 19 4 4 4 21 21 22 7 7 7 11 11 24 3 3 3 10 10 26 3 3 3 28 28 29 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 7 7 12 6 8 9 8 9 9 4 13 14 13 14 14 4 15 16 15 16 16 2 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 110.3749 110.3251 112.1379 106.583 110.3882 109.2386 110.348 109.2378 110.9378 111.7536 109.305 105.4104 109.7338 111.4089 109.1138 111.7191 105.4214 109.2945 111.422 109.7344 109.1352 111.3251 108.5894 107.4595 108.5374 107.4246 113.5404 110.6591 110.736 110.72 108.3527 108.3182 107.9581 111.7006 110.8331 110.8038 107.9055 107.9211 107.5118 112.5939 108.6566 108.7365 109.3712 109.3743 108.0 106.8946 110.0116 109.9891 110.8938 110.906 108.1519 111.6033 106.4131 111.5843 109.3002 108.5793 109.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 5 5 5 7 7 7 6 6 6 12 12 12 11 11 11 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 2 2 2 17 17 17 7 7 7 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 7 7 7 6 6 6 7 7 7 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 2 10 17 4 15 16 1 10 17 10 26 27 28 29 30 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 58.4139 -63.2527 179.5891 -60.1331 -179.5642 57.2392 -58.6003 -179.7788 63.0373 60.2255 179.6875 -57.168 -179.8727 59.644 -59.3874 -60.8715 179.9694 60.8096 -54.6253 66.7937 -172.2554 65.2251 -173.3559 -52.4051 -172.5331 -51.1141 69.8368 54.7243 172.3543 -66.659 -65.1522 52.4779 173.4646 172.6326 -69.7374 51.2493 -58.7951 61.3745 -178.9107 58.7587 178.9282 -61.357 179.9678 -59.8627 59.8521 58.1532 178.5164 -62.2099 -58.0755 62.2878 -178.4385 -179.9357 -59.5724 59.7013 -119.5092 119.1795 1.8614 119.3294 -1.9819 -119.3 -0.0499 -121.3612 121.3207 -179.7841 -59.8661 60.3182 -58.8809 61.0371 -178.7786 59.2092 179.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343218 0.000000 4.513465 4.513653 0.000000 2.461598 2.461621 6.519696 0.000000 1.442199 2.817065 5.900513 1.549633 0.000000 2.817047 1.442193 5.900668 1.549633 2.499074 0.000000 1.436592 1.436605 3.724944 2.901584 2.417734 2.417745 0.000000 3.003013 3.003065 6.760173 1.531578 2.520030 2.520037 3.596291 0.000000 3.790845 3.790854 7.951396 1.533313 2.517470 2.517470 4.250056 2.523368 0.000000 2.354343 2.354333 2.330266 4.193743 3.689451 3.689439 1.522052 4.486705 5.646809 0.000000 3.488344 3.488816 1.449970 5.428929 4.767091 4.767469 2.533164 5.930862 6.772650 1.525370 0.000000 5.757653 5.758070 1.437534 7.799715 7.107113 7.107482 4.927103 8.147329 9.176131 3.669440 2.412874 0.000000 2.079723 3.284737 6.176449 2.217387 1.102177 2.847646 2.726243 3.493131 2.711603 4.111117 4.900311 7.241366 0.000000 1.991851 3.763233 6.451333 2.220590 1.104220 3.477314 3.291125 2.700500 2.924945 4.333085 5.444662 7.671561 1.804387 0.000000 3.763198 1.991845 6.451573 2.220585 3.477310 1.104225 3.291136 2.700492 2.924947 4.333060 5.445237 7.672154 3.906141 4.350568 0.000000 3.284766 2.079711 6.176645 2.217387 2.847663 1.102179 2.726287 3.493135 2.711587 4.111137 4.900753 7.241801 2.758757 3.906152 1.804390 0.000000 2.087402 2.087392 4.042755 3.314282 2.704272 2.704290 1.105924 4.345576 4.394243 2.251925 2.642133 5.014520 2.546395 3.663400 3.663428 2.546453 0.000000 2.653803 2.653887 5.893455 2.167384 2.743852 2.743879 3.157218 1.102431 3.478397 3.718051 5.224947 7.311426 3.796649 2.953272 2.953294 3.796677 4.101335 0.000000 3.421519 3.981061 7.405801 2.191332 2.788408 3.491763 4.331703 1.093754 2.801862 5.176881 6.618675 8.795509 3.766282 2.520130 3.747094 4.365894 5.058091 1.770987 0.000000 3.980995 3.421539 7.405857 2.191331 3.491758 2.788397 4.331685 1.093754 2.801882 5.176846 6.618840 8.795689 4.365894 3.747109 2.520100 3.766268 5.058081 1.770987 1.767536 0.000000 4.067468 4.067449 8.093049 2.197889 2.778095 2.778074 4.377861 3.492699 1.094689 5.872125 6.802656 9.212471 2.518499 3.324301 3.324280 2.518458 4.241563 4.336627 3.814684 3.814690 0.000000 4.624899 4.155303 8.548983 2.184545 3.486427 2.785257 4.909448 2.781006 1.096432 6.246426 7.413650 9.795100 3.745315 3.912080 2.765656 3.028661 5.105498 3.790193 3.152293 2.612821 1.766318 0.000000 4.155279 4.624914 8.548897 2.184545 2.785238 3.486427 4.909432 2.781022 1.096432 6.246422 7.413464 9.794898 3.028655 2.765635 3.912089 3.745293 5.105472 3.790194 2.612817 3.152347 1.766318 1.759680 0.000000 3.072250 2.305040 2.549189 4.424888 4.285170 3.736663 2.169278 4.477672 5.907846 1.114878 2.177774 3.915375 4.834913 4.951334 4.105572 4.303418 2.994029 3.610223 5.274211 4.970407 6.243822 6.334819 6.574806 0.000000 2.305076 3.071807 2.549326 4.424522 3.736647 4.284768 2.169279 4.477012 5.907564 1.114875 2.177772 3.915438 4.303607 4.105581 4.950738 4.834757 2.994338 3.609410 4.969858 5.273410 6.243711 6.574390 6.334561 1.760001 0.000000 4.074202 3.516004 2.090404 5.657785 5.183708 4.727828 2.844914 6.296720 6.906453 2.198552 1.103715 2.671240 5.197643 6.009712 5.315126 4.693383 2.694394 5.679380 7.098840 6.870034 6.835394 7.458481 7.668786 2.552155 3.114370 0.000000 3.515203 4.074737 2.090415 5.657605 4.727185 5.184183 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1.02133 -0.00407 0.29308 0.28330 0.14542 0.04731 1.68174 -0.39693 0.22494 0.66088 0.25955 -0.10470 -0.01269 -0.00055 0.39058 0.24649 -0.04415 -0.03062 -0.02966 0.09380 -0.08441 -0.00725 -0.02644 -0.00489 0.08005 -0.10005 0.06886 -0.04905 0.23359 -0.06940 -0.03583 -0.07941 -0.05780 -0.07416 -0.08286 -0.12037 -0.00145 0.05407 0.01156 -0.02452 0.31320 -0.12997 -0.04057 0.18770 -0.42198 -0.48683 -0.32758 -0.24727 0.39926 0.15557 0.27294 -1.25827 0.08099 0.67463 0.38255 0.35671 0.06053 0.09265 0.03471 0.92388 -0.58798 1.17859 0.53113 -0.86311 0.44519 -0.17225 -0.03371 0.88948 -0.19877 0.07644 -0.60612 -0.04600 -0.12093 -0.12529 -0.18403 -0.08158 0.05334 0.13586 -0.03300 -0.04365 0.20961 0.01830 0.02914 -0.01495 -0.02025 -0.15214 0.10729 0.00129 -0.00812 -0.01686 -0.01729 -0.00733 0.03077 0.00045 -0.00928 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 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 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 1.13235 0.85935 0.94493 0.89381 1.02139 1.18420 1.23280 0.22901 0.34120 0.39927 1.13235 0.85935 0.94493 0.89381 1.01755 1.11831 1.30253 0.22423 0.30450 0.44080 1.13236 0.85940 0.94467 0.89845 0.94506 1.35101 1.13118 0.13293 0.47805 0.38543 1.17433 0.81408 0.73096 0.43672 0.86069 0.85742 0.87143 -0.00660 -0.00299 -0.04152 1.17440 0.81404 0.74504 0.61943 0.73389 0.91958 0.94296 0.06614 0.14941 0.22370 1.17440 0.81404 0.74507 0.61936 0.73373 0.94308 0.91962 0.06692 0.20191 0.17027 1.17454 0.81403 0.76778 0.50045 0.85804 0.70835 0.93074 0.01508 0.03014 0.16173 1.17421 0.81427 0.72495 0.69417 0.93912 0.92019 0.86596 0.24004 0.21573 0.12985 1.17422 0.81427 0.72382 0.70716 0.88451 0.92618 0.91479 0.16137 0.23578 0.21264 1.17424 0.81413 0.72786 0.64314 0.84620 0.95698 0.88282 0.05786 0.22030 0.13368 1.17442 0.81418 0.74847 0.60304 0.79127 0.94981 0.85050 0.03487 0.22131 0.11370 1.17433 0.81431 0.75213 0.64363 0.75903 0.96010 0.93540 0.08309 0.18955 0.18957 0.51879 0.28807 0.51600 0.25545 0.51600 0.25550 0.51879 0.28810 0.52158 0.28121 0.50755 0.23470 0.51555 0.27460 0.51555 0.27462 0.51546 0.26926 0.51341 0.26464 0.51341 0.26462 0.50238 0.24810 0.50238 0.24809 0.51871 0.28584 0.51872 0.28582 0.51964 0.27976 0.51580 0.25176 0.51964 0.27975 1.2591 -0.6320 -2.8210 3.1532 -62.5994 -76.4065 -74.1005 0.7479 4.7009 0.8968 8.4361 -5.3711 -3.0650 0.7479 4.7009 0.8968 -47.7128 29.9875 -2.5824 3.2547 4.9359 -17.1852 -1.2528 9.2825 -0.4441 -1.5451 -3395.6273 -352.0273 -319.1586 30.5953 53.0254 16.5769 3.5940 -17.1036 2.5807 -652.8305 -682.7580 -110.7432 -5.0978 5.1010 -1.4000 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:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419944 0.000000 4.651704 4.647077 0.000000 2.508699 2.507877 6.678535 0.000000 1.476190 2.864927 5.996507 1.553793 0.000000 2.864777 1.475884 5.991728 1.553722 2.491254 0.000000 1.465284 1.465390 3.794864 2.908225 2.415029 2.414135 0.000000 3.046974 3.044581 7.086141 1.546724 2.545809 2.545128 3.621153 0.000000 3.845833 3.845289 8.055409 1.545669 2.527066 2.526996 4.262116 2.547571 0.000000 2.432026 2.431319 2.408512 4.306253 3.756728 3.755535 1.529360 4.688788 5.740466 0.000000 3.542455 3.540351 1.465517 5.451473 4.751262 4.748276 2.547081 6.076340 6.743520 1.532312 0.000000 5.858434 5.854872 1.460047 7.876080 7.122842 7.118421 4.968558 8.423902 9.164788 3.741803 2.427372 0.000000 2.123917 3.287728 6.124309 2.197230 1.115116 2.778857 2.690573 3.510496 2.694425 4.088117 4.762551 7.079682 0.000000 2.064172 3.846056 6.669545 2.209465 1.102904 3.472892 3.336760 2.750645 2.868897 4.495455 5.521525 7.809478 1.807017 0.000000 3.846867 2.064021 6.662813 2.209530 3.473059 1.102857 3.336222 2.750503 2.868133 4.494603 5.517596 7.803012 3.818799 4.353315 0.000000 3.284934 2.123512 6.117166 2.197170 2.777630 1.115108 2.687509 3.510090 2.695397 4.084791 4.757101 7.072759 2.599159 3.818115 1.807212 0.000000 2.095804 2.095439 4.031633 3.222869 2.611663 2.609500 1.121974 4.298018 4.287318 2.228994 2.595065 4.949208 2.394167 3.603664 3.600969 2.389224 0.000000 2.708708 2.705513 6.310868 2.193736 2.786588 2.785466 3.208194 1.102912 3.509939 3.975953 5.456025 7.704987 3.833473 3.049840 3.049432 3.832195 4.106703 0.000000 3.461543 4.036721 7.768094 2.197415 2.810238 3.514505 4.364620 1.106504 2.803410 5.399278 6.783733 9.108504 3.794464 2.561948 3.788489 4.364435 5.010659 1.791445 0.000000 4.038816 3.458576 7.765220 2.197266 3.514960 2.809064 4.363995 1.106577 2.803109 5.398520 6.781911 9.105702 4.364494 3.788744 2.561106 3.794002 5.009391 1.791115 1.789945 0.000000 4.113584 4.113301 8.079124 2.209313 2.775689 2.775005 4.372739 3.522402 1.107350 5.900920 6.684088 9.057000 2.473982 3.244908 3.242793 2.474210 4.107933 4.373670 3.825001 3.824163 0.000000 4.685130 4.198493 8.680385 2.197572 3.501700 2.796080 4.922892 2.802204 1.106312 6.355030 7.401477 9.813044 3.726102 3.876378 2.693911 3.042298 5.003245 3.815019 3.157182 2.602746 1.789817 0.000000 4.198430 4.684060 8.681890 2.197193 2.795044 3.501376 4.922405 2.802787 1.106302 6.354766 7.401943 9.814404 3.039331 2.693645 3.876006 3.726337 5.003108 3.815562 2.603750 3.158204 1.789986 1.784485 0.000000 3.155319 2.373584 2.634841 4.589918 4.384435 3.843305 2.152945 4.753609 6.061168 1.103115 2.164753 4.008533 4.830443 5.155819 4.337349 4.320846 2.949556 3.940137 5.575317 5.280598 6.322806 6.509462 6.749310 0.000000 2.376190 3.156376 2.637606 4.592665 3.846212 4.385678 2.153975 4.757487 6.063799 1.103108 2.164788 4.009202 4.324614 4.339911 5.158014 4.828778 2.950218 3.944468 5.285186 5.578832 6.325003 6.752366 6.511866 1.784872 0.000000 4.079857 3.502733 2.123077 5.577970 5.079001 4.612530 2.817551 6.345784 6.757937 2.192696 1.114417 2.690750 4.956263 5.984789 5.284109 4.452640 2.592942 5.827968 7.161951 6.931072 6.592963 7.322202 7.539146 2.527370 3.098995 0.000000 3.508014 4.082345 2.122801 5.583645 4.620710 5.081635 2.821310 6.350934 6.764352 2.192859 1.114427 2.688376 4.463632 5.293221 5.986385 4.956594 2.598565 5.832319 6.938126 7.165551 6.599763 7.545164 7.328846 3.099050 2.525324 1.804907 0.000000 6.261598 5.899635 2.136335 8.035493 7.413801 7.099989 5.178366 8.688499 9.248961 4.112838 2.722161 1.112035 7.280197 8.209655 7.710159 6.943858 5.015972 8.036885 9.461078 9.286144 9.063594 9.827548 9.991187 4.267150 4.629119 2.507194 3.086915 0.000000 6.658195 6.653613 2.062509 8.727501 7.994847 7.989704 5.829035 9.142721 10.075726 4.470985 3.350644 1.101516 8.037558 8.631658 8.624054 8.029973 5.933146 8.341225 9.810340 9.807077 10.033236 10.703795 10.705645 4.588164 4.589834 3.678057 3.676044 1.805457 0.000000 5.902184 6.258919 2.136084 8.036695 7.104963 7.411050 5.178161 8.689145 9.251026 4.110793 2.721377 1.112015 6.951879 7.717081 8.205151 7.275437 5.017187 8.036877 9.289491 9.459383 9.066259 9.992164 9.830634 4.626703 4.263810 3.089391 2.503695 1.805880 1.805546 0.000000 2.7088212 0.3440526 0.3385885 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= 153 154 154 154 154 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5415 LenP2D= 18212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.384357699591 -578.456727529461 -0.072369829870 -578.624033785248 -0.167306255787 -578.630835023295 -0.006801238047 -578.634725769585 -0.003890746289 -578.634803476154 -0.000077706569 -578.634807483350 -0.000004007196 -578.634815281878 -0.000007798528 -578.634815466628 -0.000000184750 -578.634815469742 -0.000000003115 -578.634815519670 -0.000000049928 -578.634815520217 -0.000000000547 -578.634815520253 -0.000000000036 -578.634815520271 -0.000000000018 -578.634815520 14 5.764118858218e+02 -2.900014666685e+03 9.710601278980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95353060e-01 -2.48653595e-01 -1.10987320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.012537838 -0.016574688 0.011090781 -0.012370864 0.019925487 0.003086457 0.003456285 0.001897768 0.008782628 0.007447874 -0.001393948 -0.006218010 0.004595798 -0.002280695 0.004397162 0.004588554 0.003867402 0.003025247 -0.001102986 0.004199194 0.019202213 -0.009519688 0.001358989 0.005602818 0.002339692 0.000214190 0.000794443 -0.004885069 0.000372058 0.001237912 -0.000914487 0.003090322 0.014140900 -0.001537549 0.003204626 0.014482656 0.004561674 -0.000727924 -0.008127455 0.007186366 0.000672543 -0.003706955 0.007153227 -0.002287326 -0.003055074 0.004559335 -0.002844694 -0.007583662 -0.002333375 -0.001664451 -0.007825245 -0.000723360 0.000190577 0.001036531 0.004498624 -0.006488978 0.002165183 0.004655796 0.006682479 -0.000806749 -0.001868531 -0.001749085 -0.007806809 0.002744434 0.006035722 0.000736953 0.002690072 -0.005246543 0.003221279 0.000259558 -0.004248433 -0.008503464 0.000203496 0.000259897 -0.009450512 0.002929373 0.002356333 -0.006438395 0.002890777 -0.004865732 -0.004840855 -0.004952105 0.005245132 -0.009354122 -0.008932743 -0.000588461 -0.002982624 -0.005082339 -0.008611760 -0.006303229 0.019925487 0.006408970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.645851231643 -578.646398174325 -0.000546942682 -578.646366241989 0.000031932336 -578.646418629809 -0.000052387819 -578.646419354506 -0.000000724697 -578.646516206387 -0.000096851881 -578.646516430340 -0.000000223953 -578.646516409852 0.000000020488 -578.646516455414 -0.000000045562 -578.646516456444 -0.000000001030 -578.646516456571 -0.000000000127 -578.646516456588 -0.000000000018 -578.646516456591 -0.000000000003 -578.646516457 13 5.758205054504e+02 -2.880291099827e+03 9.614977010014e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.765072 -18.765068 -18.756304 -9.992236 -9.943241 -9.943197 -9.939526 -9.931507 -9.919663 -9.894511 -9.887317 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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 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 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 1.13244 0.85928 0.94992 0.91195 1.02552 1.15936 1.21671 0.25477 0.34082 0.39554 1.13244 0.85928 0.94995 0.91194 1.02235 1.10038 1.27887 0.25086 0.30878 0.43139 1.13240 0.85938 0.94686 0.90898 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0.51466 0.29140 0.51237 0.28834 0.51393 0.25169 0.51238 0.28834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.246304 -0.246236 -0.265925 0.274628 -0.370361 -0.370465 0.063768 -0.693625 -0.731345 -0.460723 -0.292783 -0.498670 0.183312 0.230190 0.230273 0.183196 0.179032 0.258774 0.202914 0.202871 0.209944 0.219961 0.219925 0.248415 0.248300 0.194048 0.193938 0.199292 0.234375 0.199281 0.00000 5.71372399e-01 -2.88292410e-01 -1.28826993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4523 -0.7328 -3.2745 3.6562 -62.7502 -76.9323 -75.2213 0.8849 5.3858 0.8108 8.8844 -5.2977 -3.5867 0.8849 5.3858 0.8108 -41.0429 26.7472 -13.2629 5.0835 2.4334 -28.4764 -1.3368 9.4862 -5.5640 -2.0041 -3442.4160 -356.9727 -335.2637 34.9902 76.5103 11.4963 3.9531 -33.5735 3.8752 -669.7499 -709.8828 -115.5223 -6.2593 -2.4761 -1.1373 0 -578.6465165 2.692E-9 2.041E-4 6.6053163,-3.9387033,-2.6666129,0.657926,4.0042009,0.6028292 C01 [X(C9H18O3)] 0.5713724 -0.2882924 -1.2882699 @ -0.000335677 -0.000044288 0.000446852 -0.000282423 0.000247534 0.000353095 0.000244587 -0.000065648 -0.000420247 -0.000332245 0.000033996 0.000139316 0.000733213 -0.000030418 -0.000452805 0.000686213 -0.000123155 -0.000359229 -0.000597612 -0.000135738 -0.000508327 0.000152557 0.000007846 0.000038139 0.000162672 -0.000024144 -0.000037569 0.000412126 -0.000021576 0.000093946 -0.000409710 0.000056548 0.000148493 -0.000203153 -0.000041145 -0.000129515 -0.000006582 -0.000026631 0.000164495 -0.000154616 0.000007431 0.000029264 -0.000135596 0.000001324 0.000004353 -0.000005165 0.000083073 0.000090562 -0.000077166 0.000031063 0.000212078 0.000068893 -0.000020035 -0.000103083 -0.000058985 0.000105428 -0.000053142 -0.000068551 -0.000113782 0.000020455 0.000068401 0.000018400 0.000064240 -0.000060983 -0.000087546 -0.000016505 -0.000051589 0.000071941 -0.000063121 0.000009031 -0.000044310 0.000053412 0.000026465 0.000051260 0.000007294 0.000091392 0.000030272 0.000025026 0.000055649 -0.000019201 0.000035878 -0.000017978 -0.000088043 0.000158419 0.000096822 -0.000009025 -0.000039201 -0.000009990 0.000148568 0.000097424 156.09449999999998 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246065 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4643.inp" -scrdir="/scratch/" chk=000246065-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 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 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 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| 0.000747 0.000209 0.026203 0.007746 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.811770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.3263798643 156 360 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419944 0.000000 4.651704 4.647077 0.000000 2.508698 2.507877 6.678535 0.000000 1.476189 2.864927 5.996507 1.553793 0.000000 2.864777 1.475884 5.991728 1.553722 2.491254 0.000000 1.465283 1.465391 3.794864 2.908224 2.415028 2.414134 0.000000 3.046974 3.044581 7.086142 1.546724 2.545809 2.545129 3.621153 0.000000 3.845833 3.845289 8.055409 1.545669 2.527066 2.526996 4.262115 2.547571 0.000000 2.432026 2.431318 2.408513 4.306252 3.756727 3.755535 1.529360 4.688788 5.740465 0.000000 3.542455 3.540351 1.465517 5.451472 4.751261 4.748276 2.547081 6.076340 6.743520 1.532313 0.000000 5.858434 5.854873 1.460047 7.876080 7.122842 7.118421 4.968558 8.423903 9.164788 3.741804 2.427372 0.000000 2.123917 3.287729 6.124309 2.197231 1.115116 2.778857 2.690573 3.510496 2.694425 4.088117 4.762551 7.079682 0.000000 2.064173 3.846057 6.669546 2.209465 1.102905 3.472892 3.336760 2.750645 2.868897 4.495456 5.521526 7.809478 1.807017 0.000000 3.846866 2.064021 6.662814 2.209530 3.473059 1.102857 3.336222 2.750503 2.868133 4.494602 5.517596 7.803013 3.818799 4.353315 0.000000 3.284934 2.123512 6.117166 2.197170 2.777630 1.115108 2.687509 3.510090 2.695397 4.084791 4.757101 7.072759 2.599158 3.818115 1.807213 0.000000 2.095803 2.095440 4.031633 3.222870 2.611663 2.609500 1.121974 4.298019 4.287318 2.228994 2.595065 4.949208 2.394166 3.603664 3.600969 2.389225 0.000000 2.708707 2.705513 6.310868 2.193735 2.786587 2.785466 3.208194 1.102912 3.509938 3.975953 5.456024 7.704987 3.833472 3.049839 3.049431 3.832195 4.106703 0.000000 3.461543 4.036721 7.768094 2.197415 2.810238 3.514506 4.364620 1.106504 2.803410 5.399277 6.783733 9.108505 3.794464 2.561949 3.788489 4.364435 5.010660 1.791444 0.000000 4.038816 3.458576 7.765221 2.197266 3.514960 2.809065 4.363995 1.106577 2.803109 5.398519 6.781911 9.105703 4.364494 3.788744 2.561106 3.794002 5.009391 1.791115 1.789945 0.000000 4.113584 4.113301 8.079124 2.209313 2.775689 2.775004 4.372739 3.522401 1.107350 5.900919 6.684087 9.057000 2.473981 3.244908 3.242792 2.474209 4.107932 4.373669 3.825001 3.824162 0.000000 4.685130 4.198493 8.680385 2.197572 3.501700 2.796080 4.922892 2.802204 1.106311 6.355029 7.401476 9.813044 3.726101 3.876377 2.693911 3.042298 5.003245 3.815019 3.157183 2.602746 1.789816 0.000000 4.198431 4.684061 8.681891 2.197194 2.795045 3.501377 4.922405 2.802787 1.106302 6.354766 7.401943 9.814405 3.039331 2.693645 3.876006 3.726337 5.003109 3.815562 2.603750 3.158204 1.789987 1.784485 0.000000 3.155319 2.373583 2.634842 4.589918 4.384435 3.843305 2.152945 4.753609 6.061168 1.103114 2.164752 4.008533 4.830443 5.155820 4.337349 4.320846 2.949555 3.940138 5.575317 5.280599 6.322806 6.509462 6.749311 0.000000 2.376190 3.156376 2.637607 4.592665 3.846211 4.385678 2.153975 4.757487 6.063798 1.103109 2.164788 4.009203 4.324613 4.339911 5.158014 4.828778 2.950217 3.944468 5.285186 5.578832 6.325002 6.752365 6.511866 1.784872 0.000000 4.079857 3.502734 2.123077 5.577970 5.079000 4.612530 2.817552 6.345784 6.757937 2.192697 1.114417 2.690751 4.956263 5.984789 5.284109 4.452641 2.592942 5.827968 7.161951 6.931073 6.592963 7.322202 7.539147 2.527371 3.098996 0.000000 3.508014 4.082345 2.122801 5.583644 4.620709 5.081634 2.821310 6.350934 6.764352 2.192860 1.114427 2.688376 4.463631 5.293221 5.986385 4.956593 2.598564 5.832319 6.938126 7.165551 6.599762 7.545164 7.328846 3.099050 2.525324 1.804906 0.000000 6.261597 5.899635 2.136335 8.035492 7.413800 7.099989 5.178366 8.688499 9.248961 4.112839 2.722161 1.112035 7.280197 8.209655 7.710159 6.943858 5.015972 8.036885 9.461078 9.286144 9.063594 9.827547 9.991187 4.267150 4.629120 2.507193 3.086914 0.000000 6.658194 6.653614 2.062509 8.727501 7.994847 7.989703 5.829035 9.142721 10.075726 4.470986 3.350644 1.101516 8.037558 8.631658 8.624054 8.029973 5.933145 8.341225 9.810340 9.807078 10.033236 10.703795 10.705645 4.588164 4.589834 3.678057 3.676044 1.805458 0.000000 5.902185 6.258919 2.136084 8.036695 7.104963 7.411050 5.178161 8.689146 9.251026 4.110794 2.721378 1.112015 6.951879 7.717081 8.205151 7.275437 5.017187 8.036878 9.289491 9.459384 9.066259 9.992164 9.830635 4.626703 4.263811 3.089391 2.503696 1.805880 1.805546 0.000000 C9H18O3 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 0 156.09449999999998 AuxInfo=1/0/N:8,9,12,10,11,5,6,7,4,3,1,2/E:(1,2)(6,7)(11,12)/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s4;s4;s7;s3s10;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7088213 0.3440526 0.3385885 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= 5886 NPrTT= 29226 LenC2= 5415 LenP2D= 18212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.411089583667 -578.478079024101 -0.066989440435 -578.635063323308 -0.156984299206 -578.641928655813 -0.006865332505 -578.646586867387 -0.004658211574 -578.646671649897 -0.000084782510 -578.646675897892 -0.000004247996 -578.646456922305 0.000218975588 -578.646457412324 -0.000000490019 -578.646457383002 0.000000029322 -578.646457518909 -0.000000135908 -578.646457519671 -0.000000000761 -578.646457519837 -0.000000000166 -578.646457519850 -0.000000000013 -578.646457520 14 5.758208069527e+02 -2.880291409074e+03 9.614977647370e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932020. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 9.77D+01 2.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 1.43D+01 6.02D-01. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 3.81D-02 3.06D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 1.09D-05 3.01D-04. 42 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 4.57D-10 2.82D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 2.32D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.139 0.006 92.023 1.355 0.003 92.611 175.414 0.002 155.359 5.427 -0.008 153.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1156.700S 2018-01-31T12:05:44.000+01:00 -18.76507 -18.76506 -18.75631 -9.99223 -9.94324 -9.94320 -9.93953 -9.93151 -9.91965 -9.89449 -9.88731 -9.87836 -0.96836 -0.92553 -0.90501 -0.75290 -0.70375 -0.64121 -0.61971 -0.61292 -0.60255 -0.56173 -0.53266 -0.49265 -0.45166 -0.43911 -0.42773 -0.41511 -0.41502 -0.40989 -0.39218 -0.37988 -0.37017 -0.36599 -0.35292 -0.33962 -0.33038 -0.32050 -0.31396 -0.31290 -0.30000 -0.29463 -0.27211 -0.26606 -0.25997 -0.21826 -0.20832 -0.19870 0.05332 0.05471 0.06326 0.07417 0.09436 0.09936 0.11357 0.11489 0.11730 0.12260 0.13825 0.14560 0.14628 0.15354 0.15615 0.16192 0.16430 0.17335 0.17402 0.18032 0.18247 0.18866 0.19385 0.20395 0.20950 0.21938 0.22813 0.23524 0.24624 0.25195 0.25806 0.26610 0.27703 0.28002 0.30777 0.30830 0.31641 0.32499 0.33298 0.34260 0.34578 0.35363 0.37191 0.37426 0.39496 0.39693 0.41201 0.41680 0.42770 0.46124 0.47405 0.48276 0.49416 0.53708 0.55171 0.58822 0.60617 0.65698 0.76552 0.77510 0.80583 0.82816 0.85755 0.86103 0.87573 0.91146 0.91532 0.93868 0.95238 0.95622 0.97201 0.99450 0.99462 1.03207 1.04131 1.06375 1.06949 1.07632 1.09873 1.11321 1.12338 1.13393 1.13530 1.15663 1.16071 1.16348 1.22633 1.24165 1.26362 1.28067 1.29584 1.36111 1.46967 1.71746 1.73484 1.81840 22.43022 22.49193 22.52155 22.56471 22.58382 22.63093 22.64689 22.66592 22.67528 41.52750 41.53650 41.56715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.246380 -0.246297 -0.265949 0.275266 -0.370692 -0.370914 0.064165 -0.693534 -0.731237 -0.460798 -0.292761 -0.498622 0.183334 0.230227 0.230330 0.183258 0.178966 0.258723 0.202879 0.202831 0.209877 0.219909 0.219869 0.248397 0.248276 0.194033 0.193933 0.199270 0.234369 0.199270 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 -0.246380 -0.246297 -0.265949 0.275266 0.042869 0.042675 0.243131 -0.029101 -0.081582 0.035876 0.095205 0.134287 0.00000 -5.54723859e-01 1.43435709e-03 -1.32729359e+00 1.37138513e+02 5.72861517e-03 9.20234546e+01 1.35484367e+00 2.55411241e-03 9.26110293e+01 -48.5550 -18.5409 -3.4920 -0.0003 0.0003 0.0007 17.7011 53.9695 73.0446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.8667 53.9123 72.9003 95.2989 140.3642 160.3379 208.1007 216.2097 225.4269 228.3572 265.6507 266.2086 325.1788 336.0380 386.8838 406.8820 415.9398 489.4219 492.3564 569.6512 641.0246 753.3089 772.2973 846.5153 860.4824 898.9277 914.7423 929.3135 940.1554 940.2168 955.6164 998.4467 1020.7102 1048.5556 1061.8596 1088.1373 1088.7801 1118.0600 1119.3849 1160.0491 1179.8426 1185.3444 1202.9998 1207.6244 1268.1670 1275.1974 1281.8167 1307.0740 1317.3970 1347.6236 1358.5339 1371.3184 1376.8036 1397.1645 1401.1760 1438.7628 1449.1770 1454.1391 1457.5092 1458.5753 1466.1775 1469.1275 1471.8612 1479.4322 1486.6193 1490.5328 2843.3049 2906.3159 2916.4468 2921.0248 2926.3313 2955.3836 2967.1052 2976.6412 2989.9103 3033.7337 3060.0151 3062.2292 3066.8485 3072.5035 3074.2610 3098.0037 3100.6940 3102.4741 2.7077 3.7500 2.1656 2.8648 3.1605 1.0285 2.0887 1.4946 1.1783 4.3755 2.1149 3.8554 2.4157 2.6193 2.9257 2.0365 2.0248 5.7015 3.7444 5.1531 3.8214 1.6070 3.6005 1.8296 5.6714 1.9688 2.4070 4.1578 1.4640 1.4226 5.1058 2.6191 1.4426 3.8710 3.7275 2.7830 1.6163 2.9230 1.3177 1.5226 2.2247 1.1521 1.8607 1.3503 1.6632 1.3130 1.3683 1.7079 1.1488 1.1982 1.3144 1.3350 1.2275 1.4213 1.3326 1.1641 1.0803 1.0736 1.0513 1.0724 1.0470 1.0614 1.0791 1.0571 1.0601 1.0785 1.0822 1.0518 1.0677 1.0378 1.0677 1.1066 1.0358 1.0370 1.1024 1.0597 1.0986 1.0992 1.0977 1.0959 1.0960 1.0980 1.0967 1.1031 0.0037 0.0064 0.0068 0.0153 0.0367 0.0156 0.0533 0.0412 0.0353 0.1344 0.0879 0.1610 0.1505 0.1743 0.2580 0.1986 0.2064 0.8046 0.5348 0.9852 0.9252 0.5373 1.2653 0.7724 2.4742 0.9374 1.1867 2.1156 0.7624 0.7409 2.7471 1.5384 0.8855 2.5076 2.4763 1.9415 1.1289 2.1528 0.9728 1.2073 1.8246 0.9538 1.5865 1.1602 1.5759 1.2580 1.3246 1.7191 1.1747 1.2821 1.4292 1.4792 1.3709 1.6347 1.5415 1.4198 1.3367 1.3375 1.3158 1.3442 1.3260 1.3497 1.3773 1.3631 1.3803 1.4118 5.1548 5.2342 5.3508 5.2169 5.3868 5.6945 5.3726 5.4137 5.8066 5.7461 6.0610 6.0732 6.0827 6.0954 6.1029 6.2091 6.2124 6.2555 1.0334 0.7698 0.8857 6.0162 0.3796 0.0582 1.5242 0.7168 2.2698 4.0721 2.7992 6.4709 6.9895 0.8354 6.0822 1.4886 5.1076 2.7242 1.7688 1.1623 11.9582 14.3089 3.0078 40.6742 5.4540 27.3344 15.7780 29.5359 17.7506 2.3785 5.1731 51.6359 1.3157 235.8972 5.6426 51.6638 23.7637 8.9288 4.6755 11.2450 3.3125 0.6956 0.3449 4.5172 0.6840 2.3307 1.0852 10.6614 2.7301 1.8018 5.4710 0.4697 23.8398 81.4180 3.3369 2.1313 6.4619 0.0493 12.1112 13.7933 0.0760 10.9268 18.2288 11.2472 24.6656 3.1210 78.5023 48.1984 23.4012 91.1280 143.2717 68.4804 41.2769 30.0728 75.7407 7.4829 27.3133 2.0435 0.8664 93.5138 38.9088 18.0385 33.2513 11.3000 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 -0.07 0.07 0.05 0.07 0.07 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