Gaussian 09 GINC-KIMIK2028 CBGUSER 000054761 EM64L-G09RevD.01 19-May-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 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15096.inp" -scrdir="/scratch/" chk=000054761.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000054761 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 16 16 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 12 13 13 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 11 29 12 30 31 32 33 14 34 35 36 1.4217 1.3675 1.2237 1.5301 1.5296 1.0968 1.0969 1.5299 1.0974 1.0974 1.5284 1.0969 1.0968 1.5008 1.0966 1.0968 1.5204 1.0962 1.0961 1.3412 1.0873 1.0947 1.0947 1.0944 1.5029 1.0873 1.5239 1.0958 1.0969 1.097 1.0964 1.4986 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 10 7 7 7 26 26 27 8 8 11 10 10 10 12 12 30 1 1 1 11 11 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 25 26 27 28 27 28 28 11 29 29 12 30 31 30 31 31 11 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.8016 111.3326 109.6277 109.5034 109.649 109.4797 107.1544 111.2889 109.5476 109.3971 109.6126 109.9243 106.9709 111.3342 109.6674 109.4837 109.4793 109.6596 107.1216 111.2526 109.6622 109.687 108.3292 110.883 106.9154 111.4887 109.8679 109.8678 109.0764 109.2185 107.2193 123.7725 116.8131 119.4056 111.0166 110.9924 110.2598 108.3119 108.0716 108.082 123.8184 119.4238 116.7484 111.7427 108.7881 110.1188 109.4541 109.1789 107.4589 109.6648 109.6028 109.341 110.2899 109.1825 108.7385 126.055 109.8868 124.0583 109.8047 109.8041 109.3788 110.6496 108.5932 108.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 13 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 8 8 8 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 32 33 2 14 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 10 25 10 25 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 179.9998 -58.7904 60.3148 -0.0062 179.9738 178.6413 57.2671 -59.6943 -59.8561 178.7697 61.8083 57.4353 -63.9389 179.0997 -178.6518 -57.3349 59.9284 59.8581 -178.825 -61.5617 -57.4319 63.885 -178.8517 178.6799 58.8594 -58.2699 -59.9839 -179.8044 63.0663 57.3227 -62.4977 -179.627 -178.6097 -57.563 60.1646 59.9638 -178.9896 -61.262 -57.2925 63.7542 -178.5182 122.2341 -58.8496 -117.1574 61.7589 -0.1277 178.7886 60.3235 -60.2024 -179.9382 -61.1839 178.2902 58.5544 -178.0733 61.4007 -58.335 -179.946 -1.0972 1.1641 -179.9871 -122.3483 116.6933 -0.8309 58.7746 -62.1838 -179.708 61.5263 -59.2686 -178.6917 -177.9032 61.302 -58.1211 -60.5326 178.6725 59.2494 61.0651 -60.8094 -179.8627 -118.9544 119.171 0.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6758 LenP2D= 21503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.61D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00218 0.00241 0.00324 0.00361 0.00367 0.00374 0.00393 0.00481 0.00649 0.01612 0.01739 0.02220 0.02904 0.03469 0.03477 0.03534 0.03552 0.04079 0.04272 0.04608 0.04821 0.04834 0.04867 0.04902 0.05121 0.05437 0.05479 0.05536 0.05558 0.05628 0.07157 0.07389 0.08285 0.08451 0.08455 0.08461 0.09307 0.09618 0.11346 0.12235 0.12281 0.12293 0.12308 0.12924 0.13303 0.14639 0.15066 0.15971 0.15979 0.16002 0.16076 0.16093 0.16310 0.16879 0.19709 0.21484 0.21653 0.21816 0.21917 0.21969 0.22129 0.22497 0.23180 0.24518 0.24939 0.28137 0.29315 0.29434 0.29552 0.29926 0.30598 0.32072 0.32393 0.32875 0.33250 0.33895 0.33965 0.33983 0.33990 0.34031 0.34034 0.34039 0.34044 0.34084 0.34093 0.34118 0.34210 0.34272 0.34280 0.34303 0.34374 0.34395 0.34848 0.34924 0.35131 0.35267 0.35974 0.39498 0.53093 0.57941 0.95306 RFO step: Lambda=-7.07411329D-09. 1 2 0.00141398 0.00000095 0.00000061 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.81659 2.64949 2.36512 2.92002 2.92000 2.09871 2.09791 2.93401 2.09487 2.09768 2.92163 2.09805 2.09830 2.86057 2.10037 2.09307 2.91768 2.09633 2.09623 2.56691 2.08439 2.09105 2.09110 2.08940 2.86286 2.08060 2.91346 2.10036 2.09029 2.08766 2.08372 2.85956 2.08150 2.08878 2.07879 2.04438 1.97747 1.90643 1.90724 1.90710 1.90796 1.85354 1.96971 1.91526 1.90837 1.90395 1.90689 1.85619 1.97729 1.90921 1.90828 1.90574 1.90562 1.85362 1.97231 1.88618 1.91376 1.91139 1.91681 1.85978 1.97237 1.90472 1.90477 1.91184 1.91224 1.85415 2.18669 2.02491 2.07152 1.93702 1.93721 1.94691 1.87751 1.88124 1.88112 2.17494 2.07986 2.02823 1.97786 1.92281 1.92460 1.85934 1.90696 1.86809 1.92044 1.89745 1.82683 1.94715 1.94168 1.92613 2.15843 1.92202 2.20271 1.93590 1.90407 1.91514 1.88055 1.93006 1.89726 -1.77421 0.36296 2.42123 -0.08547 3.04908 -3.13305 1.02279 -1.00687 -1.00274 -3.13009 1.12344 1.01813 -1.10922 -3.13888 3.14074 -1.01198 1.01111 1.01080 3.14126 -1.11883 -1.01084 1.11962 -3.14047 3.09355 0.97560 -1.04501 -1.05593 3.10930 1.08869 0.96654 -1.15142 3.11116 -3.13847 -1.00679 1.01249 1.01232 -3.13918 -1.11990 -1.00735 1.12433 -3.13958 2.10201 -1.02718 -2.07753 1.07646 -0.04091 3.11309 1.04386 -1.04310 -3.14120 -1.08382 3.11240 1.01430 -3.11129 1.08494 -1.01316 -3.13375 0.02765 -0.00486 -3.12665 -2.14118 2.06086 0.00265 0.98114 -1.10001 3.12496 1.15878 -0.94876 -3.10799 -3.00719 1.16846 -0.99077 -0.99476 -3.10231 1.02165 0.66139 -1.40739 2.79900 -2.48746 1.72694 -0.34985 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00006 0.00012 -0.00007 0.00008 -0.00014 0.00008 -0.00029 -0.00025 -0.00027 0.00031 0.00039 0.00010 0.00006 0.00006 0.00006 0.00003 0.00003 0.00010 0.00007 0.00007 0.00011 0.00011 0.00012 0.00014 0.00014 0.00015 0.00012 0.00011 0.00012 0.00002 0.00008 0.00005 0.00005 0.00010 0.00008 0.00006 0.00011 0.00009 0.00012 0.00011 0.00013 0.00013 0.00012 0.00014 0.00011 0.00010 0.00012 0.00080 0.00072 0.00077 0.00070 0.00075 0.00068 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00010 0.00010 0.00010 -0.00010 -0.00010 -0.00003 -0.00003 0.00017 0.00021 0.00019 0.00017 0.00021 0.00019 -0.00019 -0.00022 -0.00021 -0.00023 -0.00026 -0.00026 -0.00019 -0.00021 -0.00021 0.00166 0.00152 0.00139 0.00174 0.00160 0.00147 0.00004 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 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0.00109 0.00100 0.00021 0.00021 0.00023 0.00021 0.00021 0.00023 0.00019 0.00019 0.00021 -0.00020 -0.00015 -0.00010 -0.00005 0.00092 0.00095 0.00094 0.00088 0.00091 0.00089 -0.00017 -0.00017 -0.00018 -0.00019 -0.00019 -0.00021 -0.00016 -0.00016 -0.00018 0.00191 0.00193 0.00172 0.00212 0.00213 0.00192 2.81664 2.64949 2.36510 2.92003 2.92004 2.09870 2.09791 2.93399 2.09487 2.09769 2.92163 2.09804 2.09829 2.86058 2.10038 2.09307 2.91771 2.09632 2.09623 2.56690 2.08440 2.09105 2.09110 2.08940 2.86290 2.08059 2.91346 2.10035 2.09028 2.08765 2.08373 2.85960 2.08153 2.08874 2.07879 2.04435 1.97741 1.90645 1.90727 1.90711 1.90795 1.85356 1.96978 1.91523 1.90834 1.90395 1.90687 1.85620 1.97731 1.90918 1.90827 1.90574 1.90562 1.85363 1.97227 1.88622 1.91379 1.91136 1.91683 1.85975 1.97234 1.90472 1.90478 1.91184 1.91222 1.85417 2.18676 2.02485 2.07151 1.93702 1.93719 1.94691 1.87753 1.88125 1.88112 2.17488 2.07990 2.02825 1.97788 1.92279 1.92458 1.85932 1.90697 1.86813 1.92051 1.89743 1.82679 1.94711 1.94167 1.92618 2.15845 1.92198 2.20274 1.93577 1.90422 1.91510 1.88053 1.92999 1.89737 -1.77433 0.36282 2.42111 -0.08515 3.04960 -3.13306 1.02276 -1.00689 -1.00276 -3.13013 1.12341 1.01816 -1.10921 -3.13885 3.14093 -1.01180 1.01129 1.01100 3.14146 -1.11863 -1.01067 1.11979 -3.14030 3.09362 0.97569 -1.04493 -1.05585 3.10941 1.08879 0.96661 -1.15131 3.11125 -3.13837 -1.00669 1.01262 1.01245 -3.13906 -1.11974 -1.00725 1.12443 -3.13944 2.10313 -1.02616 -2.07641 1.07750 -0.03982 3.11408 1.04407 -1.04289 -3.14097 -1.08361 3.11262 1.01453 -3.11110 1.08513 -1.01295 -3.13394 0.02751 -0.00496 -3.12670 -2.14025 2.06181 0.00358 0.98202 -1.09910 3.12585 1.15861 -0.94892 -3.10817 -3.00738 1.16827 -0.99098 -0.99493 -3.10246 1.02147 0.66331 -1.40547 2.80072 -2.48534 1.72907 -0.34793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.005234 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.553692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 12 13 13 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 11 29 12 30 31 32 33 14 34 35 36 1.4905 1.402 1.2516 1.5452 1.5452 1.1106 1.1102 1.5526 1.1086 1.11 1.5461 1.1102 1.1104 1.5137 1.1115 1.1076 1.544 1.1093 1.1093 1.3583 1.103 1.1065 1.1066 1.1057 1.515 1.101 1.5417 1.1115 1.1061 1.1047 1.1027 1.5132 1.1015 1.1053 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 10 7 7 7 26 26 27 8 8 11 10 10 10 12 12 30 1 1 1 11 11 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 25 26 27 28 27 28 28 11 29 29 12 30 31 30 31 31 11 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.1345 113.3009 109.2306 109.2768 109.2687 109.3181 106.2 112.8562 109.7361 109.3418 109.0881 109.2567 106.3519 113.2901 109.3896 109.3365 109.1911 109.1841 106.2044 113.0052 108.0699 109.6503 109.5145 109.8252 106.5573 113.0083 109.1322 109.1351 109.5402 109.563 106.2352 125.2879 116.0188 118.6896 110.983 110.9941 111.5497 107.5736 107.7873 107.7802 124.6148 119.1672 116.209 113.3228 110.1687 110.2717 106.5325 109.2607 107.0339 110.0331 108.7159 104.6696 111.5636 111.25 110.3592 123.6692 110.1235 126.2059 110.9187 109.095 109.7293 107.7477 110.5841 108.7049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 13 13 13 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 8 8 8 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 11 32 33 2 14 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 10 25 10 25 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 31 12 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 -101.6545 20.7963 138.7265 -4.8972 174.6996 -179.5107 58.6014 -57.6895 -57.4528 -179.3407 64.3684 58.3343 -63.5536 -179.8445 179.9513 -57.9822 57.9326 57.9147 179.9812 -64.104 -57.9167 64.1498 -179.9355 177.2476 55.8977 -59.8748 -60.5001 178.1501 62.3776 55.3784 -65.9715 178.2561 -179.8209 -57.6847 58.0116 58.0019 -179.8619 -64.1656 -57.7171 64.4191 -179.8846 120.4362 -58.8529 -119.034 61.6769 -2.3442 178.3667 59.8087 -59.7651 -179.9774 -62.0986 178.3276 58.1153 -178.2638 62.1624 -58.05 -179.5505 1.5844 -0.2787 -179.1438 -122.6804 118.0787 0.1518 56.2151 -63.0259 179.0472 66.3934 -54.3598 -178.0747 -172.299 66.9477 -56.7671 -56.9958 -177.7491 58.5361 37.8951 -80.6376 160.3709 -142.5208 98.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310261 0.000000 7.267593 9.336406 0.000000 6.070781 8.225238 1.530077 0.000000 8.576937 10.701825 1.529590 2.526571 0.000000 4.744521 6.830022 2.526177 1.529909 3.886273 0.000000 9.792624 11.847347 2.525209 3.885436 1.528399 5.050938 0.000000 3.613433 5.810319 3.858765 2.501508 5.028048 1.500786 6.346473 0.000000 11.085045 13.189692 3.878224 5.046490 2.519925 6.366669 1.520381 7.547935 0.000000 2.916832 4.897648 4.877902 3.580094 6.053519 2.507816 7.342997 1.341220 8.551466 0.000000 2.408662 4.223641 6.250728 4.847326 7.320769 3.911870 8.686902 2.510253 9.815432 1.502909 0.000000 1.421689 2.722093 7.328777 6.033616 8.537770 4.852626 9.822899 3.584856 11.045523 2.505569 1.523911 0.000000 1.367520 1.223680 8.403245 7.301518 9.773927 5.899617 10.918110 4.902352 12.260660 4.187353 3.675361 2.362996 0.000000 2.347394 2.407762 8.572883 7.605268 9.980373 6.182067 11.032735 5.383430 12.407173 4.995558 4.740522 3.669112 1.498629 0.000000 7.323787 9.384751 1.096768 2.161350 2.161194 2.764441 2.764257 4.147223 4.166588 5.265378 6.637434 7.592627 8.378299 8.354585 0.000000 7.370520 9.288231 1.096864 2.159834 2.159103 2.743266 2.742368 4.146083 4.165520 4.937457 6.388377 7.367907 8.439413 8.674135 1.765122 0.000000 6.303628 8.398895 2.160810 1.097415 2.743479 2.161492 4.159733 2.746474 5.153782 3.539214 4.706898 6.013884 7.581639 8.079718 3.066940 2.514412 0.000000 6.227161 8.482275 2.158894 1.097429 2.760507 2.165475 4.184133 2.730348 5.171611 3.966735 5.026323 6.269085 7.489865 7.710177 2.499861 3.064598 1.764009 0.000000 8.725445 10.817422 2.161535 2.745540 1.096911 4.162840 2.158087 5.138876 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AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340476 0.000000 7.509565 7.182969 0.000000 6.281254 6.285525 1.545206 0.000000 8.840911 8.660987 1.545199 2.581514 0.000000 4.934008 4.766903 2.581083 1.552612 3.966918 0.000000 10.088380 9.683681 2.582066 3.965046 1.546057 5.163110 0.000000 3.760382 4.173527 3.932424 2.557160 5.137934 1.513746 6.480397 0.000000 11.405930 11.125725 3.960852 5.158363 2.576854 6.506835 1.543970 7.714502 0.000000 3.060985 3.410108 4.979160 3.649321 6.189306 2.551902 7.513827 1.358348 8.749548 0.000000 2.484518 3.660865 6.362013 4.932059 7.470092 3.966278 8.867372 2.545221 10.025742 1.514959 0.000000 1.490477 2.792072 7.481161 6.155118 8.721130 4.950451 10.040853 3.654538 11.289969 2.553717 1.541734 0.000000 1.402047 1.251570 7.301652 6.288070 8.748088 4.790362 9.847618 3.981051 11.258864 3.391946 3.383836 2.468485 0.000000 2.390690 2.468529 7.666596 6.784847 9.121416 5.308622 10.129701 4.680340 11.558586 4.472530 4.556626 3.782069 1.513212 0.000000 7.538603 7.184040 1.110587 2.179798 2.180286 2.802281 2.810610 4.199722 4.248890 5.347759 6.727970 7.726782 7.221073 7.369399 0.000000 7.639772 6.992218 1.110167 2.180085 2.180615 2.809809 2.811238 4.233181 4.251439 5.058806 6.521972 7.540531 7.298986 7.763609 1.775903 0.000000 6.513362 6.548953 2.184823 1.108558 2.822170 2.182938 4.264037 2.808032 5.289996 3.605372 4.795545 6.129043 6.641475 7.341535 3.098285 2.537519 0.000000 6.409940 6.769174 2.180837 1.110044 2.809451 2.186231 4.252693 2.771651 5.274230 4.014190 5.084951 6.371067 6.571943 6.939556 2.537450 3.096097 1.775947 0.000000 9.020128 8.867689 2.181595 2.812566 1.110239 4.261724 2.179774 5.276946 2.804029 6.174817 7.392160 8.715584 9.018706 9.555382 3.096998 2.537862 2.598028 3.133478 0.000000 8.933259 9.018256 2.181004 2.811394 1.110370 4.255519 2.179780 5.248962 2.801733 6.412496 7.573407 8.875964 8.954325 9.236486 2.536304 3.096710 3.147370 2.582176 1.775838 0.000000 5.030024 4.809623 2.773915 2.171750 4.218882 1.111467 5.238685 2.156580 6.644944 3.252965 4.574454 5.361840 4.715009 4.917248 2.533597 3.095753 3.087688 2.536958 4.763416 4.417448 0.000000 5.109017 4.458567 2.828707 2.189515 4.270400 1.107604 5.302365 2.157657 6.706088 2.675286 4.189538 5.013175 4.770416 5.438558 3.150171 2.603134 2.530878 3.101755 4.464635 4.802932 1.778706 0.000000 10.105624 9.679622 2.806388 4.248705 2.178335 5.272672 1.109330 6.641765 2.181787 7.758506 9.129204 10.220673 9.783438 9.902394 2.577651 3.129481 4.792807 4.442989 3.093460 2.534257 5.111171 5.475704 0.000000 10.184749 9.542574 2.808972 4.250929 2.178334 5.279957 1.109278 6.665722 2.182042 7.565311 8.981159 10.083838 9.845121 10.203176 3.133206 2.581349 4.452531 4.785067 2.532581 3.093493 5.415391 5.184478 1.774596 0.000000 3.890481 4.813877 4.318392 2.888309 5.357440 2.230005 6.758667 1.103010 7.893068 2.121385 2.762595 3.927128 4.348913 4.843635 4.489462 4.852197 3.219319 2.654458 5.551168 5.236000 2.589648 3.124943 6.865516 7.110076 0.000000 11.515265 11.439713 4.283129 5.316430 2.843997 6.723074 2.198144 7.828112 1.106536 8.948112 10.143750 11.449360 11.454631 11.682141 4.470640 4.815241 5.511408 5.197944 3.167323 2.615784 6.805930 7.091073 2.547813 3.108451 7.851415 0.000000 11.585258 11.323508 4.284947 5.318149 2.843839 6.728910 2.198304 7.848542 1.106563 8.780061 10.009785 11.326605 11.507872 11.939973 4.814701 4.476524 5.216133 5.494790 2.618123 3.163344 7.038855 6.867468 3.108419 2.548727 8.067332 1.785582 0.000000 12.282110 11.874155 4.780514 6.098319 3.540403 7.360142 2.204632 8.642282 1.105661 9.670736 10.992233 12.209807 12.049861 12.299053 4.937325 4.939490 6.278843 6.264351 3.820234 3.818745 7.419298 7.485121 2.530287 2.530202 8.859567 1.787289 1.787229 0.000000 3.483836 3.105674 5.059653 3.934308 6.328154 2.783108 7.539463 2.124868 8.825340 1.101005 2.231732 2.871457 3.492604 4.709634 5.482244 4.895105 3.808186 4.551070 6.262545 6.730225 3.524794 2.442122 7.824542 7.428627 3.098188 9.155398 8.817367 9.688065 0.000000 3.415192 4.420452 6.777533 5.336381 7.759448 4.580051 9.184126 3.250222 10.255716 2.166001 1.111463 2.141851 4.320267 5.590044 7.293165 6.883783 4.968686 5.532735 7.522421 7.897768 5.351763 4.705559 9.566718 9.260846 3.506723 10.402366 10.119839 11.245489 2.610526 0.000000 2.702056 4.368674 6.496048 5.002179 7.512525 4.184588 8.960554 2.671030 10.053560 2.163292 1.106134 2.173836 3.803468 4.702151 6.796517 6.834665 4.949917 4.909258 7.488270 7.452421 4.683904 4.666998 9.176791 9.207277 2.421437 10.050287 10.078132 11.052212 3.128535 1.783024 0.000000 2.121010 2.335533 7.615484 6.400162 8.905272 5.135015 10.149726 4.044342 11.440916 2.795580 2.202131 1.104743 2.526454 4.013478 7.899777 7.512363 6.320900 6.791073 8.861924 9.191345 5.590845 4.954478 10.359995 10.071352 4.565481 11.703134 11.446859 12.317809 2.668279 2.541549 3.104570 0.000000 2.066346 3.672402 8.449257 7.064304 9.627156 5.944962 10.993082 4.567034 12.193339 3.508104 2.196611 1.102659 3.240286 4.408951 8.714672 8.554982 6.981867 7.190327 9.579595 9.721268 6.364408 6.067148 11.193985 11.073104 4.674136 12.308071 12.197487 13.142707 3.884403 2.467438 2.518947 1.812159 0.000000 2.522013 3.275324 8.508308 7.538927 9.914171 6.124040 10.977921 5.328448 12.367792 5.096101 4.887160 3.995605 2.166401 1.101482 8.207786 8.688467 8.076989 7.573528 10.341821 9.939973 5.748583 6.361021 10.742583 11.117903 5.310528 12.421889 12.750047 13.138978 5.465003 5.898483 4.863308 4.394018 4.367945 0.000000 2.816551 3.045073 6.879256 6.052662 8.302836 4.645960 9.289382 4.153618 10.699283 4.267901 4.569786 4.156024 2.146139 1.105335 6.496535 7.075748 6.721674 6.124829 8.814053 8.354779 4.105809 4.926542 9.005564 9.435726 4.214364 10.771542 11.136119 11.432908 4.632909 5.663576 4.577655 4.513831 4.875823 1.782494 0.000000 3.312927 2.648005 8.081492 7.361325 9.582115 5.850283 10.469253 5.435490 11.945319 5.217956 5.442190 4.593778 2.150296 1.100046 7.720003 8.071185 7.954881 7.614500 10.058178 9.777109 5.381530 5.830371 10.188441 10.461458 5.721812 12.132489 12.364384 12.615169 5.267824 6.434736 5.704245 4.608669 5.243674 1.809799 1.792134 0.000000 1.5543142 0.1591137 0.1505305 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= 173 173 173 173 173 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6913 LenP2D= 21990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.657301576917 -619.715692511478 -0.058390934561 -619.946505702124 -0.230813190645 -618.958966456445 0.987539245679 -619.962968290407 -1.004001833963 -620.070764027024 -0.107795736617 -620.072847075376 -0.002083048352 -620.073067146498 -0.000220071122 -620.073090832801 -0.000023686304 -620.073150456256 -0.000059623455 -620.073150097021 0.000000359235 -620.073150717299 -0.000000620278 -620.073150726122 -0.000000008823 -620.073150750254 -0.000000024131 -620.073150751946 -0.000000001693 -620.073150751979 -0.000000000033 -620.073150751994 -0.000000000015 -620.073150752 17 6.177458090722e+02 -3.114138266536e+03 1.041383123544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38531759e-01 -5.43586622e-02 3.63841626e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 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 1 1 0.011629506 -0.015299848 0.012232478 -0.027561624 0.026207909 -0.023657118 0.000586727 0.008757378 0.006025430 0.002205112 -0.006837796 -0.004608582 -0.001373956 -0.008855364 -0.006510741 -0.004214858 0.004750054 0.006059127 0.001524790 0.004270504 0.003895522 0.004680976 -0.007493256 -0.006006801 0.006352145 -0.002017084 -0.001845884 -0.005607815 0.007783403 0.003798143 0.003662210 -0.007755549 -0.000211514 0.003828227 0.035429466 -0.007426220 0.008439593 -0.033673660 0.016628260 -0.005589213 -0.005550025 -0.000759553 -0.000488947 -0.007779820 0.001655855 -0.000522143 -0.000775656 -0.007906782 -0.000281565 0.006544858 -0.001498267 -0.000058564 0.000594968 0.007462752 0.000481064 0.007678480 -0.001542826 0.000957654 0.000593521 0.007924436 0.002297328 -0.009141399 0.001992223 -0.001522092 0.000525858 -0.006431323 -0.002042638 -0.007842270 0.001040511 -0.001926357 -0.000820128 -0.007838153 -0.000045678 0.000231830 0.009339948 0.001314960 0.000446491 0.007236935 0.001482512 0.007118359 -0.001219550 0.007912932 -0.002156822 -0.001676046 -0.000172866 -0.000736852 -0.009436964 -0.004485503 0.008410249 -0.002350486 0.000933184 0.000374640 0.005829507 -0.002751395 0.001219493 -0.006426357 -0.007450868 0.003655951 -0.000680332 0.004668453 -0.002471282 0.006382370 0.007011497 -0.004004006 0.001907559 -0.003872788 -0.001382594 -0.001377557 0.035429466 0.008357864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.085631869550 -620.085649041315 -0.000017171764 -620.085648667857 0.000000373457 -620.085649112683 -0.000000444826 -620.085649114728 -0.000000002045 -620.085649116427 -0.000000001699 -620.085649116486 -0.000000000058 -620.085649116497 -0.000000000012 -620.085649116 8 6.168192861632e+02 -3.131227267430e+03 1.050629294990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797545 -18.753966 -10.025155 -9.951203 -9.905145 -9.903550 -9.895305 -9.894683 -9.890851 -9.886947 -9.885697 -9.884646 -9.883614 -9.877317 -0.998240 -0.923093 -0.735637 -0.721617 -0.701835 -0.681929 -0.659471 -0.625334 -0.585843 -0.553556 -0.516648 -0.509360 -0.495997 -0.489941 -0.439706 -0.426240 -0.420267 -0.409608 -0.397495 -0.392911 -0.383269 -0.379095 -0.370533 -0.359216 -0.355133 -0.346863 -0.338418 -0.328678 -0.326472 -0.318832 -0.304276 -0.300622 -0.290469 -0.286190 -0.278989 -0.277484 -0.270455 -0.266020 -0.250260 -0.222729 -0.208158 -0.038666 -0.012983 0.057721 0.086251 0.091080 0.097278 0.103323 0.111372 0.111833 0.117388 0.126119 0.131171 0.138104 0.146011 0.149439 0.153037 0.158800 0.160705 0.163692 0.170812 0.174463 0.178543 0.180021 0.184553 0.185762 0.187852 0.198669 0.202803 0.210253 0.215973 0.223247 0.236597 0.240108 0.241178 0.252423 0.255125 0.264272 0.267876 0.278123 0.279987 0.280622 0.298504 0.300473 0.308240 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1.555854 1.412646 1.157952 1.597448 1.225907 1.322172 1.330717 0.978010 1.396459 1.210586 1.201541 1.235399 1.111669 1.112521 1.348729 1.180490 1.230240 1.199321 1.251700 1.355162 1.472741 1.362809 1.129953 1.359306 1.728014 1.126968 1.138380 1.017528 1.485263 2.279283 2.403092 1.260564 2.255013 1.403291 2.075107 0.980213 1.015642 1.040277 1.278784 1.092080 1.037647 1.159723 1.132971 1.001758 1.184778 1.055010 1.187290 1.046182 1.175939 1.362726 1.350050 1.251202 1.143394 1.176120 0.941396 1.280461 1.207081 1.210798 1.114152 1.216125 1.310115 1.806825 1.343890 1.317369 1.310706 1.539871 1.385441 1.378405 1.280495 1.437015 1.308531 1.424290 1.225561 1.352394 1.325730 1.286249 1.363799 1.433727 1.696270 1.580807 1.852398 1.858858 1.577165 1.642064 2.340602 1.460001 2.199272 1.853254 1.710933 1.747941 2.217505 1.865890 1.972223 1.906197 2.893694 2.687139 2.649588 1.396574 1.775077 2.377647 1.788729 1.902533 2.662478 1.824944 2.757330 2.638562 1.909230 2.511609 2.489356 2.652773 2.768158 2.940644 2.923868 3.022366 2.763534 3.060182 2.871063 2.931068 3.026578 3.053144 2.518126 2.860959 2.993248 3.033111 2.945022 2.658997 2.561763 2.592046 2.629927 2.647007 2.638886 2.592360 2.670306 2.599533 2.563953 2.547479 2.572982 2.689734 2.754942 2.758043 2.685326 2.775157 2.769040 2.797508 2.800819 5.167690 5.134996 57.406117 57.404649 57.413644 57.404425 57.412906 57.386944 57.403960 57.389156 57.385619 57.379752 57.370933 57.394698 105.847159 105.846355 6.168192861632D+02 PT7000.700S 2017-05-19T20:38:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H -0.215686 -0.230899 -0.378455 -0.387409 -0.363836 -0.477221 -0.368678 -0.185679 -0.702570 -0.189818 -0.500180 -0.258590 0.275263 -0.765190 0.196949 0.197745 0.214945 0.201938 0.195767 0.193812 0.206009 0.210351 0.200624 0.201252 0.237732 0.211595 0.211687 0.217409 0.233031 0.208797 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0.46750 0.47473 0.49004 0.49307 0.51430 0.51536 0.52409 0.54373 0.56187 0.56236 0.60861 0.62032 0.64710 0.66346 0.71199 0.74844 0.76479 0.82666 0.84149 0.85208 0.86153 0.87868 0.89860 0.91078 0.92797 0.95462 0.96752 0.97774 0.99566 1.00025 1.00849 1.01414 1.02360 1.06734 1.08078 1.08562 1.08816 1.09690 1.10450 1.11776 1.12422 1.14709 1.16503 1.17018 1.18919 1.21072 1.22934 1.26693 1.28653 1.34585 1.38855 1.40133 1.50728 1.65064 1.70954 22.36501 22.42253 22.50341 22.52854 22.58085 22.61068 22.61961 22.63940 22.66095 22.67969 22.68818 22.73928 41.50784 41.53324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79754 -18.75397 -10.02516 -9.95120 -9.90515 -9.90355 -9.89531 -9.89468 -9.89085 -9.88695 -9.88570 -9.88465 -9.88361 -9.87732 -0.99824 -0.92309 -0.73564 -0.72162 -0.70183 -0.68193 -0.65947 -0.62533 -0.58584 -0.55356 -0.51665 -0.50936 -0.49600 -0.48994 -0.43971 -0.42624 -0.42027 -0.40961 -0.39749 -0.39291 -0.38327 -0.37910 -0.37053 -0.35922 -0.35513 -0.34686 -0.33842 -0.32868 -0.32647 -0.31883 -0.30428 -0.30062 -0.29047 -0.28619 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85928 0.95261 0.89139 1.24825 0.97481 1.18866 0.46901 0.14847 0.39202 1.13254 0.85916 0.97537 0.85928 1.01878 1.30814 1.04977 0.37948 0.44936 0.22673 1.17431 0.81422 0.72424 0.61728 0.85997 0.88728 0.90457 0.04563 0.15047 0.18255 1.17433 0.81423 0.72553 0.61388 0.84881 0.89246 0.90515 0.03910 0.17172 0.19023 1.17432 0.81424 0.72497 0.61194 0.85831 0.88799 0.90294 0.04294 0.15722 0.17852 1.17428 0.81420 0.72532 0.64917 0.86184 0.89406 0.91241 0.08053 0.16507 0.18375 1.17431 0.81428 0.72471 0.60619 0.85295 0.88994 0.90577 0.04364 0.16056 0.18245 1.17448 0.81406 0.75686 0.48121 0.86057 0.79682 0.91420 0.09825 0.17583 0.11466 1.17426 0.81436 0.72499 0.68411 0.87749 0.90890 0.91220 0.15676 0.21743 0.22517 1.17446 0.81409 0.75520 0.48607 0.85601 0.80462 0.92004 0.09517 0.15925 0.11192 1.17428 0.81422 0.72862 0.64119 0.85306 0.90149 0.92098 0.07027 0.16225 0.18729 1.17444 0.81417 0.74796 0.62320 0.91799 0.71097 0.94577 0.12398 0.06546 0.17499 1.17471 0.81407 0.81557 0.21469 0.71440 0.85436 0.84799 0.15263 0.04222 0.06068 1.17417 0.81434 0.72803 0.70984 0.93652 0.88007 0.92790 0.21710 0.15967 0.20008 0.51330 0.30118 0.51364 0.29390 0.51340 0.27737 0.51396 0.29390 0.51340 0.29729 0.51345 0.30001 0.51040 0.29571 0.51320 0.27476 0.51414 0.29145 0.51410 0.29038 0.51579 0.26039 0.51094 0.27966 0.51090 0.27914 0.51138 0.27327 0.51414 0.24787 0.50738 0.28980 0.51163 0.26754 0.50813 0.25350 0.51581 0.26148 0.50480 0.24871 0.50224 0.24817 0.50525 0.25174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H -0.256926 -0.258611 -0.360523 -0.375440 -0.353393 -0.460631 -0.354806 -0.186949 -0.695674 -0.176835 -0.453630 -0.298938 0.308677 -0.747730 0.185520 0.192460 0.209225 0.192145 0.189319 0.186536 0.193895 0.212038 0.194408 0.195518 0.223826 0.209399 0.209956 0.215344 0.237992 0.202823 0.220832 0.238373 0.222716 0.246484 0.249587 0.243016 0.00000 1.69996902e-01 2.13530628e-01 6.74789211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4321 0.5427 1.7151 1.8501 -88.0723 -81.5417 -91.1108 -3.2669 -5.9383 -3.7723 -1.1641 5.3666 -4.2026 -3.2669 -5.9383 -3.7723 -102.9343 4.1128 13.7869 -56.1324 5.9446 18.9309 -7.7484 7.8902 5.1802 9.6772 -8620.8599 -780.1454 -300.7157 111.8995 -61.0860 141.6972 -33.8868 3.6859 -36.4798 -1442.7964 -1531.8216 -188.4480 -57.5756 -4.3904 28.5321 0 -620.0856491 4.84E-9 7.642E-6 -0.8654586,3.9899528,-3.1244942,-2.4288283,-4.4149778,-2.8046148 C01 [X(C12H22O2)] 0.1699969 0.2135306 0.6747892 @ -0.000005726 -0.000002419 0.000007261 -0.000005376 0.000003198 0.000030146 -0.000003727 -0.000010648 -0.000005475 -0.000007522 0.000001430 0.000000759 0.000005631 0.000005149 0.000002837 0.000009475 -0.000000133 0.000004757 -0.000005778 -0.000009696 -0.000002311 -0.000010458 0.000004393 -0.000012373 0.000005147 -0.000001202 0.000004971 0.000010355 -0.000013697 0.000001230 -0.000011548 0.000009101 -0.000001695 -0.000001034 0.000009861 0.000004998 0.000008485 0.000003314 -0.000047409 -0.000011618 -0.000010963 -0.000000276 -0.000000937 0.000000903 0.000002495 0.000000886 -0.000003211 0.000003002 0.000001017 -0.000002132 -0.000002202 0.000000968 -0.000000656 0.000000620 -0.000000735 -0.000004666 -0.000002924 0.000000087 -0.000000967 -0.000000552 -0.000005750 -0.000002358 -0.000001565 0.000000871 -0.000000455 0.000001220 -0.000001530 -0.000001213 0.000002711 0.000001644 -0.000004620 0.000001815 0.000006653 0.000007675 0.000003071 -0.000000028 -0.000003038 -0.000000608 -0.000000553 -0.000003936 -0.000001968 0.000000764 -0.000004588 -0.000000588 0.000002613 0.000006957 -0.000002907 -0.000001965 0.000000497 -0.000008298 0.000005292 0.000005450 -0.000006461 0.000009720 0.000000476 -0.000002785 0.000000662 0.000001466 0.000000571 0.000005166 0.000011849 0.000010242 -0.000004089 0.000003233 0.000012461 0.000002939 0.000005647 0.000005231 176.12719999999996 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000054761 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16846.inp" -scrdir="/scratch/" chk=000054761-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 000054761 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 16 16 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000044 0.103264 0.028720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.585785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.6930519597 184 424 184 55 55 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340476 0.000000 7.509565 7.182969 0.000000 6.281254 6.285525 1.545205 0.000000 8.840910 8.660987 1.545198 2.581513 0.000000 4.934008 4.766903 2.581083 1.552612 3.966918 0.000000 10.088379 9.683681 2.582065 3.965046 1.546058 5.163110 0.000000 3.760382 4.173527 3.932424 2.557160 5.137934 1.513746 6.480397 0.000000 11.405930 11.125725 3.960852 5.158363 2.576855 6.506835 1.543971 7.714502 0.000000 3.060985 3.410108 4.979160 3.649322 6.189305 2.551902 7.513827 1.358348 8.749548 0.000000 2.484518 3.660865 6.362014 4.932059 7.470091 3.966278 8.867372 2.545221 10.025742 1.514959 0.000000 1.490477 2.792072 7.481162 6.155119 8.721130 4.950451 10.040853 3.654538 11.289970 2.553718 1.541735 0.000000 1.402047 1.251570 7.301652 6.288070 8.748087 4.790361 9.847618 3.981051 11.258864 3.391946 3.383836 2.468485 0.000000 2.390689 2.468530 7.666596 6.784847 9.121415 5.308622 10.129700 4.680340 11.558586 4.472530 4.556626 3.782069 1.513213 0.000000 7.538602 7.184040 1.110587 2.179797 2.180287 2.802281 2.810610 4.199722 4.248891 5.347758 6.727970 7.726782 7.221073 7.369398 0.000000 7.639772 6.992218 1.110167 2.180085 2.180615 2.809809 2.811237 4.233181 4.251439 5.058806 6.521973 7.540531 7.298985 7.763609 1.775902 0.000000 6.513361 6.548953 2.184823 1.108558 2.822170 2.182938 4.264037 2.808032 5.289997 3.605371 4.795544 6.129043 6.641474 7.341534 3.098285 2.537519 0.000000 6.409939 6.769174 2.180836 1.110044 2.809451 2.186231 4.252693 2.771650 5.274231 4.014189 5.084950 6.371067 6.571942 6.939555 2.537450 3.096097 1.775946 0.000000 9.020128 8.867689 2.181595 2.812566 1.110239 4.261724 2.179774 5.276945 2.804030 6.174816 7.392160 8.715584 9.018705 9.555382 3.096998 2.537862 2.598028 3.133478 0.000000 8.933258 9.018256 2.181004 2.811393 1.110370 4.255519 2.179781 5.248962 2.801733 6.412496 7.573407 8.875964 8.954324 9.236486 2.536304 3.096710 3.147370 2.582176 1.775838 0.000000 5.030024 4.809623 2.773915 2.171750 4.218882 1.111468 5.238684 2.156580 6.644944 3.252966 4.574455 5.361841 4.715010 4.917248 2.533597 3.095752 3.087688 2.536958 4.763416 4.417448 0.000000 5.109017 4.458567 2.828707 2.189514 4.270400 1.107605 5.302365 2.157656 6.706088 2.675286 4.189538 5.013175 4.770416 5.438558 3.150171 2.603134 2.530877 3.101755 4.464634 4.802932 1.778706 0.000000 10.105624 9.679623 2.806387 4.248705 2.178335 5.272673 1.109330 6.641765 2.181787 7.758507 9.129204 10.220674 9.783438 9.902394 2.577652 3.129481 4.792808 4.442989 3.093461 2.534257 5.111171 5.475704 0.000000 10.184749 9.542575 2.808972 4.250929 2.178334 5.279957 1.109277 6.665722 2.182042 7.565311 8.981159 10.083839 9.845120 10.203176 3.133206 2.581349 4.452531 4.785066 2.532582 3.093493 5.415390 5.184478 1.774596 0.000000 3.890481 4.813877 4.318392 2.888309 5.357439 2.230004 6.758667 1.103010 7.893067 2.121385 2.762596 3.927129 4.348913 4.843635 4.489462 4.852197 3.219318 2.654458 5.551167 5.235999 2.589648 3.124943 6.865516 7.110076 0.000000 11.515264 11.439713 4.283129 5.316429 2.843997 6.723074 2.198144 7.828112 1.106536 8.948112 10.143750 11.449361 11.454631 11.682141 4.470640 4.815241 5.511408 5.197945 3.167323 2.615784 6.805929 7.091073 2.547813 3.108450 7.851415 0.000000 11.585258 11.323509 4.284947 5.318149 2.843840 6.728910 2.198304 7.848542 1.106562 8.780061 10.009785 11.326606 11.507872 11.939973 4.814701 4.476524 5.216134 5.494790 2.618124 3.163344 7.038855 6.867468 3.108418 2.548727 8.067332 1.785582 0.000000 12.282110 11.874155 4.780514 6.098319 3.540404 7.360142 2.204632 8.642282 1.105661 9.670735 10.992233 12.209808 12.049861 12.299052 4.937325 4.939489 6.278844 6.264351 3.820234 3.818746 7.419298 7.485121 2.530286 2.530202 8.859566 1.787288 1.787229 0.000000 3.483835 3.105674 5.059653 3.934308 6.328154 2.783108 7.539463 2.124867 8.825340 1.101005 2.231732 2.871457 3.492603 4.709634 5.482244 4.895106 3.808185 4.551070 6.262545 6.730224 3.524794 2.442122 7.824542 7.428627 3.098188 9.155398 8.817368 9.688065 0.000000 3.415191 4.420452 6.777533 5.336381 7.759447 4.580050 9.184125 3.250221 10.255716 2.166000 1.111462 2.141851 4.320266 5.590043 7.293164 6.883782 4.968685 5.532734 7.522419 7.897767 5.351763 4.705558 9.566718 9.260845 3.506722 10.402365 10.119839 11.245489 2.610525 0.000000 2.702056 4.368673 6.496047 5.002179 7.512523 4.184587 8.960553 2.671030 10.053559 2.163292 1.106133 2.173836 3.803468 4.702150 6.796516 6.834664 4.949916 4.909258 7.488269 7.452421 4.683904 4.666997 9.176790 9.207276 2.421437 10.050286 10.078132 11.052211 3.128534 1.783023 0.000000 2.121009 2.335532 7.615485 6.400162 8.905272 5.135015 10.149726 4.044342 11.440916 2.795580 2.202131 1.104742 2.526454 4.013477 7.899777 7.512364 6.320899 6.791072 8.861924 9.191345 5.590845 4.954478 10.359996 10.071352 4.565481 11.703134 11.446859 12.317809 2.668279 2.541549 3.104570 0.000000 2.066347 3.672403 8.449257 7.064304 9.627155 5.944962 10.993082 4.567034 12.193339 3.508104 2.196611 1.102660 3.240286 4.408951 8.714672 8.554982 6.981867 7.190327 9.579594 9.721268 6.364409 6.067148 11.193985 11.073104 4.674136 12.308071 12.197487 13.142707 3.884403 2.467438 2.518947 1.812159 0.000000 2.522013 3.275324 8.508307 7.538927 9.914170 6.124040 10.977921 5.328448 12.367792 5.096101 4.887160 3.995605 2.166401 1.101482 8.207785 8.688467 8.076988 7.573527 10.341820 9.939973 5.748583 6.361021 10.742583 11.117903 5.310528 12.421888 12.750047 13.138977 5.465002 5.898482 4.863308 4.394017 4.367945 0.000000 2.816551 3.045074 6.879256 6.052662 8.302836 4.645960 9.289381 4.153618 10.699283 4.267901 4.569787 4.156025 2.146140 1.105335 6.496535 7.075748 6.721674 6.124829 8.814053 8.354779 4.105809 4.926543 9.005564 9.435726 4.214364 10.771542 11.136120 11.432907 4.632909 5.663576 4.577655 4.513831 4.875823 1.782494 0.000000 3.312927 2.648006 8.081492 7.361325 9.582115 5.850284 10.469253 5.435490 11.945320 5.217956 5.442191 4.593778 2.150297 1.100047 7.720003 8.071185 7.954881 7.614500 10.058178 9.777109 5.381531 5.830372 10.188441 10.461458 5.721812 12.132490 12.364384 12.615169 5.267824 6.434736 5.704245 4.608669 5.243675 1.809799 1.792134 0.000000 C12H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,14,7,5,3,4,6,8,10,11,12,13,2,1/CRV:8.3,9.3,12.3,13.1/rA:36OO1CCCCCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s11;s1s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5543143 0.1591137 0.1505305 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= 8256 NPrTT= 40830 LenC2= 6913 LenP2D= 21990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.695384006384 -619.712173134476 -0.016789128092 -619.921949572425 -0.209776437950 -619.186699676331 0.735249896095 -620.021684092195 -0.834984415865 -620.082859363536 -0.061175271341 -620.085322019800 -0.002462656264 -620.085582263402 -0.000260243602 -620.085599906356 -0.000017642955 -620.085644299682 -0.000044393325 -620.085643317203 0.000000982479 -620.085644733397 -0.000001416194 -620.085644686131 0.000000047265 -620.085644751628 -0.000000065497 -620.085644753156 -0.000000001529 -620.085644753189 -0.000000000033 -620.085644753201 -0.000000000012 -620.085644753 17 6.168193116190e+02 -3.131227377343e+03 1.050629369011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024940. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.43D+02 7.01D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 6.53D+01 2.14D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.77D-01 4.13D-02. 107 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.50D-05 4.52D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.69D-09 7.17D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 8.43D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.749 10.166 130.215 -4.165 -0.414 116.666 212.741 22.888 208.977 -11.415 1.067 228.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536.200S 2017-05-19T20:44:48.000+02:00 -18.79753 -18.75396 -10.02515 -9.95120 -9.90515 -9.90355 -9.89532 -9.89470 -9.89085 -9.88695 -9.88570 -9.88465 -9.88361 -9.87731 -0.99823 -0.92309 -0.73564 -0.72162 -0.70183 -0.68193 -0.65947 -0.62533 -0.58584 -0.55356 -0.51665 -0.50936 -0.49599 -0.48994 -0.43970 -0.42624 -0.42026 -0.40960 -0.39749 -0.39291 -0.38327 -0.37910 -0.37053 -0.35921 -0.35513 -0.34686 -0.33842 -0.32868 -0.32647 -0.31883 -0.30428 -0.30062 -0.29047 -0.28619 -0.27899 -0.27749 -0.27046 -0.26602 -0.25025 -0.22273 -0.20817 -0.03866 -0.01299 0.05773 0.08625 0.09108 0.09728 0.10333 0.11137 0.11184 0.11739 0.12613 0.13117 0.13810 0.14602 0.14944 0.15303 0.15880 0.16071 0.16370 0.17082 0.17446 0.17855 0.18002 0.18456 0.18576 0.18785 0.19867 0.20280 0.21025 0.21598 0.22324 0.23660 0.24011 0.24118 0.25243 0.25513 0.26428 0.26788 0.27812 0.27999 0.28062 0.29851 0.30047 0.30824 0.31258 0.32126 0.33299 0.33914 0.34319 0.35051 0.36476 0.37437 0.38098 0.39142 0.39819 0.41043 0.41381 0.42751 0.43803 0.45266 0.46748 0.47472 0.49005 0.49307 0.51430 0.51537 0.52408 0.54372 0.56188 0.56233 0.60862 0.62032 0.64709 0.66345 0.71199 0.74844 0.76480 0.82666 0.84149 0.85208 0.86153 0.87869 0.89861 0.91078 0.92799 0.95464 0.96752 0.97774 0.99567 1.00026 1.00850 1.01415 1.02360 1.06735 1.08079 1.08562 1.08816 1.09690 1.10450 1.11777 1.12422 1.14709 1.16503 1.17018 1.18920 1.21072 1.22934 1.26696 1.28653 1.34585 1.38855 1.40134 1.50727 1.65064 1.70955 22.36502 22.42252 22.50341 22.52854 22.58085 22.61068 22.61961 22.63939 22.66095 22.67969 22.68818 22.73927 41.50786 41.53325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H -0.256920 -0.258648 -0.360495 -0.375447 -0.353386 -0.460585 -0.354768 -0.186959 -0.695654 -0.176882 -0.453805 -0.298962 0.308766 -0.747706 0.185518 0.192453 0.209220 0.192137 0.189313 0.186524 0.193893 0.212044 0.194397 0.195507 0.223853 0.209391 0.209945 0.215334 0.237988 0.202862 0.220901 0.238385 0.222726 0.246475 0.249581 0.243002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.256920 -0.258648 0.017477 0.025910 0.022451 -0.054648 0.035136 0.036894 -0.060984 0.061105 -0.030041 0.162150 0.308766 -0.008648 0.00000 1.59605473e-01 -2.98332970e-01 -6.44592689e-01 1.68749042e+02 1.01657070e+01 1.30215472e+02 -4.16455208e+00 -4.13886891e-01 1.16666084e+02 -23.2431 -4.3342 -0.0001 0.0006 0.0007 6.3903 11.2366 25.3075 33.4306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8049 25.0526 33.3016 40.9721 42.9307 52.2626 68.9452 91.3855 110.3622 122.9366 125.2303 131.8711 226.8168 232.3491 246.5718 279.0742 288.6632 332.9520 383.2160 413.4047 434.8454 498.1275 530.9059 566.2177 602.4311 720.7250 731.8960 747.4155 766.9027 793.5924 867.5095 885.4587 890.3716 902.9103 962.2649 969.9977 973.5921 997.0357 1003.9149 1015.0390 1030.1941 1041.7862 1055.2623 1065.6783 1079.3776 1105.1662 1114.4302 1151.5653 1188.7014 1199.6552 1204.2116 1222.9725 1234.2037 1242.9911 1268.1417 1272.2513 1282.6419 1288.4880 1293.8513 1299.5921 1318.7644 1341.9781 1350.7430 1352.5207 1358.0785 1381.0358 1386.1239 1443.5217 1453.0647 1454.7527 1456.6530 1457.6379 1461.7180 1464.9433 1472.8596 1475.7581 1481.1486 1487.8293 1653.0470 1687.1696 2948.6445 2950.2656 2953.5207 2958.8458 2963.4694 2968.0564 2970.8967 2986.1141 2999.8549 3006.2361 3011.9644 3020.6745 3027.0634 3040.1483 3042.1668 3063.3658 3067.4025 3070.1502 3088.2750 3098.2986 3099.5803 3140.8875 2.3900 4.2990 1.6151 1.5643 2.8599 4.0423 2.4812 2.5163 3.0605 3.3520 2.0010 2.3297 1.1229 2.6735 3.1901 2.5287 3.3329 2.3994 3.0591 2.8330 3.3221 2.3004 3.0891 3.2707 4.2433 1.0645 1.1522 1.9874 1.8336 1.3481 1.3809 2.1743 2.6519 1.6563 2.4706 1.2401 1.2462 2.0545 2.6055 3.2330 2.7100 1.6481 1.7193 2.3006 2.2031 2.4105 2.3552 2.1122 1.6215 2.7899 1.4786 1.2814 1.2804 1.2527 1.2803 1.1356 1.1008 1.1432 1.2282 1.2083 1.3603 1.4708 1.6674 1.4565 1.2923 1.2549 1.2160 1.1004 1.0630 1.0564 1.0844 1.0854 1.0679 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