Gaussian 09 GINC-KIMIK2027 CBGUSER 000137141 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22459.inp" -scrdir="/scratch/" chk=000137141.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 000137141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 29 3 4 5 6 7 12 8 13 14 9 15 16 10 17 18 11 19 20 10 21 22 11 23 24 25 26 27 28 1.4334 0.9725 1.5452 1.5376 1.5376 1.536 1.5358 1.1002 1.531 1.0972 1.097 1.5308 1.097 1.0973 1.528 1.097 1.0966 1.528 1.0966 1.0971 1.5263 1.0961 1.0968 1.5263 1.0969 1.0959 1.0959 1.097 1.0971 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 10 10 17 3 3 3 11 11 19 4 4 4 10 10 21 5 5 5 11 11 23 6 6 6 8 8 25 7 7 7 9 9 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 3 4 5 4 5 5 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 107.9352 108.8839 108.1102 108.1234 110.1869 110.1707 111.2873 111.2911 111.3 108.1852 110.964 107.4514 107.4533 111.8894 110.0005 110.1921 109.1185 108.2648 107.2459 111.8928 110.1886 110.0014 108.2642 109.125 107.2387 111.129 110.4105 109.8998 109.4893 109.0938 106.7089 111.1282 109.9066 110.4126 109.0945 109.4805 106.7088 111.966 109.4766 109.6682 109.5497 109.3676 106.6695 111.9623 109.6654 109.4816 109.365 109.5465 106.6775 112.1266 109.6175 109.2489 109.6359 109.2339 106.8333 112.1301 109.2479 109.6226 109.2325 109.6354 106.8271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 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 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 5 6 7 12 6 7 12 6 7 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 179.9837 -60.3074 60.2865 62.1731 -62.1655 -179.9999 -56.238 179.4234 61.5889 -179.4091 56.2523 -61.5822 -63.7516 174.791 56.7552 55.1333 -66.3241 175.6401 177.6498 56.1924 -61.8434 63.7288 -56.7772 -174.8025 -55.1548 -175.6608 66.3139 -177.6805 61.8135 -56.2119 55.9882 -65.7094 176.8423 -179.4838 58.8186 -58.6297 -62.2814 176.021 58.5727 -55.9844 -176.8434 65.703 179.4926 58.6337 -58.8199 62.2915 -58.5675 -176.0211 -53.9693 -175.6619 67.6253 67.9953 -53.6973 -170.4101 -175.5921 62.7153 -53.9975 53.9835 -67.6032 175.673 175.6038 54.017 -62.7067 -67.989 170.4242 53.7005 -54.2874 -176.2952 66.9546 67.946 -54.0618 -170.8119 -175.6147 62.3775 -54.3727 54.2661 -66.9758 176.2792 175.6018 54.3599 -62.3851 -67.9636 170.7945 54.0496 53.3137 175.3109 -67.937 174.9642 -63.0385 53.7135 -68.4536 53.5437 170.2957 -53.3012 67.9496 -175.307 68.4581 -170.2911 -53.5477 -174.9534 -53.7026 63.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5133 LenP2D= 18263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.12D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00519 0.00530 0.00545 0.00644 0.01250 0.01487 0.01667 0.02271 0.02482 0.03480 0.03758 0.03783 0.03863 0.04145 0.04203 0.04384 0.04833 0.04854 0.04876 0.04965 0.05027 0.05358 0.05489 0.05784 0.05833 0.06129 0.06839 0.07077 0.07641 0.07911 0.08070 0.08070 0.08081 0.08140 0.08146 0.08172 0.08236 0.08342 0.09186 0.10817 0.11108 0.12036 0.12057 0.13640 0.14636 0.15345 0.15520 0.17705 0.19594 0.20133 0.22284 0.26892 0.27042 0.27710 0.27718 0.28726 0.29008 0.29141 0.29203 0.29263 0.29940 0.33197 0.33939 0.33986 0.34006 0.34009 0.34015 0.34017 0.34019 0.34031 0.34041 0.34049 0.34061 0.34108 0.34126 0.34134 0.34142 0.34178 0.35661 0.52824 RFO step: Lambda=-2.84118441D-06. 1 2 3 0.00108047 0.00000139 0.00000000 0.00000112 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81802 1.87475 2.94040 2.93016 2.93016 2.92346 2.92346 2.10515 2.92160 2.09703 2.09981 2.92161 2.09980 2.09702 2.92325 2.09239 2.09495 2.92325 2.09495 2.09238 2.92441 2.09352 2.09277 2.92441 2.09277 2.09353 2.09317 2.09931 2.09930 2.09317 1.88422 1.84091 1.90626 1.90625 1.93059 1.93060 1.94603 1.93915 1.93915 1.84186 1.96831 1.88461 1.88461 1.95742 1.89552 1.90786 1.91180 1.92827 1.86015 1.95742 1.90785 1.89552 1.92827 1.91180 1.86015 1.94934 1.89429 1.90660 1.91129 1.92620 1.87431 1.94934 1.90660 1.89429 1.92620 1.91130 1.87431 1.93843 1.91728 1.90313 1.92789 1.90164 1.87411 1.93842 1.90315 1.91727 1.90165 1.92789 1.87410 1.93666 1.92390 1.90904 1.92052 1.90763 1.86461 1.93666 1.90904 1.92390 1.90762 1.92052 1.86462 3.14148 -1.06634 1.06611 1.10326 -1.10327 3.14159 -0.95583 3.12083 1.08250 -3.12084 0.95581 -1.08252 -1.05963 3.10819 1.08515 0.95907 -1.15629 3.10385 3.11521 0.99985 -1.02319 1.05965 -1.08514 -3.10818 -0.95906 -3.10384 1.15631 -3.11519 1.02321 -0.99983 0.97465 -1.13414 3.11049 -3.11820 1.05620 -0.98236 -1.03733 3.13707 1.09851 -0.97464 -3.11048 1.13415 3.11820 0.98237 -1.05619 1.03734 -1.09850 -3.13706 -0.96555 -3.10358 1.13020 1.14042 -0.99761 -3.04702 -3.09877 1.04639 -1.00301 0.96555 -1.13022 3.10357 3.09875 1.00298 -1.04641 -1.14042 3.04699 0.99760 -0.97544 -3.10748 1.13048 1.12341 -1.00863 -3.05385 -3.10000 1.05114 -0.99409 0.97545 -1.13047 3.10749 3.10001 0.99410 -1.05113 -1.12341 3.05387 1.00864 0.96215 3.09616 -1.14460 3.09402 -1.05515 0.98727 -1.13449 0.99952 3.04194 -0.96216 1.14459 -3.09617 1.13450 -3.04194 -0.99951 -3.09402 -0.98727 1.05515 0.00057 -0.00040 -0.00018 -0.00015 -0.00015 0.00003 0.00002 -0.00027 -0.00008 -0.00005 -0.00017 -0.00008 -0.00017 -0.00005 -0.00005 -0.00006 -0.00015 -0.00005 -0.00015 -0.00006 -0.00002 -0.00020 -0.00009 -0.00002 -0.00009 -0.00020 -0.00017 -0.00011 -0.00010 -0.00017 -0.00035 -0.00003 -0.00005 -0.00004 0.00002 0.00002 0.00008 0.00003 0.00003 0.00001 -0.00006 -0.00001 -0.00001 0.00004 0.00006 0.00004 -0.00007 -0.00007 -0.00001 0.00005 0.00004 0.00006 -0.00007 -0.00007 -0.00001 -0.00003 0.00008 0.00004 -0.00002 -0.00002 -0.00005 -0.00003 0.00004 0.00008 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00005 0.00008 0.00006 -0.00008 -0.00005 -0.00006 0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00008 0.00004 0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00008 0.00003 -0.00004 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00007 0.00006 0.00007 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00007 -0.00007 -0.00006 0.00000 -0.00003 -0.00001 0.00006 0.00004 0.00005 -0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00003 0.00005 -0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00106 0.00010 0.00020 -0.00018 -0.00018 -0.00007 -0.00007 0.00007 -0.00015 0.00007 -0.00011 -0.00015 -0.00011 0.00007 -0.00007 -0.00003 -0.00011 -0.00007 -0.00010 -0.00003 -0.00006 -0.00010 -0.00007 -0.00006 -0.00007 -0.00010 -0.00005 -0.00008 -0.00008 -0.00005 -0.00029 0.00019 -0.00021 -0.00022 -0.00001 -0.00001 0.00025 -0.00012 -0.00012 0.00006 0.00028 -0.00005 -0.00005 0.00003 -0.00005 0.00001 -0.00009 0.00020 -0.00012 0.00003 0.00001 -0.00005 0.00020 -0.00009 -0.00011 -0.00006 -0.00008 0.00005 -0.00012 0.00013 0.00007 -0.00006 0.00005 -0.00008 0.00013 -0.00012 0.00007 -0.00025 0.00022 -0.00004 0.00014 -0.00024 0.00019 -0.00025 -0.00004 0.00022 -0.00024 0.00014 0.00019 -0.00028 0.00021 0.00005 0.00011 -0.00016 0.00008 -0.00028 0.00005 0.00021 -0.00016 0.00012 0.00008 0.00000 -0.00002 0.00002 0.00009 -0.00009 0.00000 0.00025 0.00006 0.00016 -0.00006 -0.00025 -0.00015 -0.00009 0.00003 0.00019 0.00000 0.00012 0.00028 0.00016 0.00028 0.00044 0.00009 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-0.00014 0.00019 -0.00023 -0.00028 0.00036 -0.00025 0.00057 -0.00017 -0.00023 -0.00028 -0.00025 0.00037 -0.00017 0.00057 -0.00024 0.00003 -0.00015 0.00020 0.00011 -0.00012 -0.00001 0.00185 0.00162 0.00173 -0.00162 -0.00185 -0.00173 -0.00024 -0.00040 -0.00051 -0.00210 -0.00227 -0.00237 0.00111 0.00095 0.00084 0.00025 0.00051 0.00041 0.00211 0.00237 0.00226 -0.00111 -0.00085 -0.00095 -0.00039 -0.00080 -0.00063 0.00002 -0.00038 -0.00022 -0.00070 -0.00110 -0.00094 0.00039 0.00062 0.00079 -0.00002 0.00021 0.00037 0.00069 0.00093 0.00109 0.00092 0.00054 0.00071 0.00197 0.00159 0.00176 0.00062 0.00024 0.00041 -0.00092 -0.00070 -0.00054 -0.00061 -0.00039 -0.00022 -0.00198 -0.00176 -0.00159 -0.00112 -0.00190 -0.00168 -0.00009 -0.00087 -0.00065 -0.00120 -0.00198 -0.00176 0.00112 0.00167 0.00190 0.00120 0.00176 0.00198 0.00009 0.00065 0.00087 0.00090 0.00156 0.00151 0.00131 0.00198 0.00192 0.00105 0.00171 0.00166 -0.00090 -0.00151 -0.00157 -0.00106 -0.00167 -0.00173 -0.00132 -0.00192 -0.00198 2.82052 1.87417 2.93989 2.92955 2.92955 2.92351 2.92351 2.10447 2.92131 2.09698 2.09932 2.92131 2.09932 2.09698 2.92304 2.09224 2.09452 2.92303 2.09452 2.09224 2.92448 2.09292 2.09252 2.92448 2.09252 2.09293 2.09267 2.09903 2.09903 2.09267 1.88150 1.83947 1.90503 1.90504 1.93165 1.93166 1.94756 1.93938 1.93938 1.84218 1.96822 1.88426 1.88426 1.95779 1.89648 1.90824 1.91122 1.92765 1.85962 1.95779 1.90824 1.89648 1.92765 1.91121 1.85962 1.94912 1.89527 1.90692 1.91121 1.92596 1.87357 1.94912 1.90692 1.89527 1.92596 1.91121 1.87357 1.93841 1.91751 1.90309 1.92808 1.90150 1.87387 1.93840 1.90310 1.91750 1.90150 1.92808 1.87387 1.93638 1.92427 1.90879 1.92109 1.90745 1.86438 1.93638 1.90879 1.92427 1.90745 1.92109 1.86438 3.14151 -1.06649 1.06631 1.10337 -1.10339 3.14158 -0.95398 3.12245 1.08423 -3.12246 0.95397 -1.08424 -1.05987 3.10779 1.08464 0.95697 -1.15856 3.10148 3.11632 1.00080 -1.02235 1.05989 -1.08462 -3.10777 -0.95695 -3.10147 1.15857 -3.11630 1.02236 -1.00078 0.97425 -1.13494 3.10985 -3.11818 1.05582 -0.98258 -1.03803 3.13597 1.09757 -0.97425 -3.10985 1.13494 3.11818 0.98258 -1.05582 1.03803 -1.09757 -3.13597 -0.96463 -3.10304 1.13091 1.14239 -0.99602 -3.04525 -3.09815 1.04663 -1.00260 0.96462 -1.13093 3.10303 3.09814 1.00259 -1.04664 -1.14240 3.04523 0.99601 -0.97655 -3.10938 1.12880 1.12332 -1.00950 -3.05451 -3.10120 1.04916 -0.99585 0.97656 -1.12879 3.10939 3.10121 0.99586 -1.04915 -1.12331 3.05452 1.00951 0.96306 3.09773 -1.14309 3.09534 -1.05317 0.98919 -1.13344 1.00124 3.04360 -0.96306 1.14308 -3.09774 1.13344 -3.04360 -1.00124 -3.09534 -0.98919 1.05317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000568 0.000081 0.006052 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.057162e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 29 3 4 5 6 7 12 8 13 14 9 15 16 10 17 18 11 19 20 10 21 22 11 23 24 25 26 27 28 1.4912 0.9921 1.556 1.5506 1.5506 1.547 1.547 1.114 1.546 1.1097 1.1112 1.546 1.1112 1.1097 1.5469 1.1072 1.1086 1.5469 1.1086 1.1072 1.5475 1.1078 1.1074 1.5475 1.1074 1.1078 1.1077 1.1109 1.1109 1.1077 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 10 10 17 3 3 3 11 11 19 4 4 4 10 10 21 5 5 5 11 11 23 6 6 6 8 8 25 7 7 7 9 9 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 3 4 5 4 5 5 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 107.9581 105.4766 109.2206 109.22 110.6149 110.6154 111.4994 111.1051 111.1051 105.5308 112.7756 107.9801 107.9801 112.1517 108.6053 109.3123 109.538 110.4817 106.5785 112.1517 109.3118 108.6053 110.4818 109.5381 106.5789 111.6891 108.535 109.2401 109.509 110.3633 107.39 111.6891 109.24 108.5349 110.3631 109.5094 107.39 111.0636 109.8518 109.0415 110.46 108.956 107.3784 111.0635 109.0422 109.8515 108.9564 110.4599 107.3778 110.9623 110.2315 109.3799 110.0375 109.2991 106.8343 110.9624 109.3798 110.2313 109.2988 110.0377 106.8348 -DE/DX = -0.0004|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 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 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 4 5 6 7 12 6 7 12 6 7 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 179.9935 -61.0967 61.0835 63.2122 -63.2126 179.9998 -54.7648 178.8104 62.0228 -178.8112 54.764 -62.0236 -60.7125 178.0863 62.1746 54.9506 -66.2506 177.8377 178.4884 57.2872 -58.6245 60.7132 -62.1737 -178.0855 -54.9498 -177.8368 66.2514 -178.4874 58.6257 -57.2861 55.8431 -64.9813 178.2178 -178.6597 60.5159 -56.285 -59.4347 179.7409 62.94 -55.8428 -178.2171 64.9821 178.66 56.2856 -60.5151 59.435 -62.9394 -179.7401 -55.3221 -177.8222 64.7557 65.341 -57.159 -174.5811 -177.5463 59.9537 -57.4684 55.3218 -64.757 177.8214 177.5454 57.4666 -59.955 -65.3414 174.5799 57.1583 -55.8884 -178.0455 64.7717 64.3668 -57.7902 -174.973 -177.6172 60.2257 -56.957 55.8889 -64.7709 178.0461 177.6175 56.9577 -60.2254 -64.3665 174.9737 57.7907 55.1272 177.3972 -65.5808 177.2744 -60.4557 56.5664 -65.0015 57.2685 174.2905 -55.1276 65.5801 -177.3974 65.0021 -174.2902 -57.2677 -177.2743 -56.5666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433393 0.000000 2.424049 1.545214 0.000000 2.406059 1.537625 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3.511094 5.486381 2.192018 4.761330 2.190069 6.357830 1.107657 6.060105 3.794272 3.845442 4.360810 6.061385 5.672951 2.510351 2.539713 4.906586 4.926004 2.539888 2.496135 6.541980 7.375886 0.000000 4.306554 3.414231 2.840258 2.834198 4.619945 2.183475 4.260065 2.182963 5.607844 1.110906 5.274565 2.597610 2.666889 3.849109 5.300028 4.487836 3.096647 2.507324 4.414389 4.800360 2.505265 3.091084 6.078022 6.495501 1.781498 0.000000 4.306540 3.414211 2.840246 4.619913 2.834186 4.260056 2.183469 5.607819 2.182957 5.274554 1.110903 2.597600 4.487794 5.300000 3.849100 2.666881 4.800357 4.414385 2.507320 3.096644 6.495475 6.077983 3.091081 2.505261 6.259158 5.192823 0.000000 4.299079 4.005524 3.520141 5.486376 3.511096 4.761325 2.192013 6.357826 2.190071 6.060103 1.107658 3.794270 5.672935 6.061393 4.360813 3.845445 4.926009 4.906576 2.539702 2.510354 7.375880 6.541962 2.496137 2.539892 6.933293 6.259165 1.781501 0.000000 0.992077 2.029842 3.296083 2.650190 2.650073 3.822743 3.822674 3.299254 3.299085 4.194896 4.194765 4.127873 3.645796 2.485040 2.484895 3.645706 3.474188 4.861083 4.861034 3.474120 4.151877 2.877382 2.877207 4.151698 4.920186 4.936181 4.936053 4.920044 0.000000 1.8912974 0.9130967 0.7413217 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5253 NPrTT= 25936 LenC2= 5123 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.136496454263 -466.210821485658 -0.074325031394 -466.448764457414 -0.237942971757 -466.452967403158 -0.004202945744 -466.456300446676 -0.003333043518 -466.456391363042 -0.000090916366 -466.456403313286 -0.000011950244 -466.456205860858 0.000197452428 -466.456206456541 -0.000000595683 -466.456206442213 0.000000014328 -466.456206487295 -0.000000045082 -466.456206487875 -0.000000000580 -466.456206488060 -0.000000000185 -466.456206488047 0.000000000013 -466.456206488 14 4.645856065174e+02 -2.483048299521e+03 8.532548331379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80939499e-04 -4.54731134e-01 -3.69217480e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000015680 0.019545335 0.027858129 0.000017168 -0.005636582 -0.026852622 0.000090895 0.008551822 0.014000213 0.003841912 0.002541260 -0.002100222 -0.003818888 0.002409675 -0.002144183 0.002172552 -0.001393810 -0.001525187 -0.002271066 -0.001402158 -0.001427527 0.002890386 -0.001649927 0.000901373 -0.002862633 -0.001567394 0.001002342 0.003595869 0.002642389 0.000786741 -0.003591655 0.002651201 0.000755617 0.000003455 -0.003853647 -0.007262960 -0.001235666 -0.000285117 -0.007291392 -0.003038195 -0.009187683 0.000891835 0.003034915 -0.009152356 0.000876922 0.001236203 -0.000273982 -0.007223231 -0.002178821 -0.001790846 0.006355140 -0.002126365 0.007423505 -0.002047354 0.002127470 0.007419000 -0.002048679 0.002186004 -0.001783879 0.006293058 0.006212053 -0.003932070 -0.002841600 -0.000591549 -0.000663570 0.006911977 0.000588080 -0.000658946 0.006842659 -0.006272819 -0.003968571 -0.002864912 0.006917661 0.003321791 0.001810236 0.000554090 0.001261327 -0.008641591 -0.000548789 0.001254601 -0.008617509 -0.006914076 0.003326650 0.001822321 -0.000002513 -0.015148017 0.005780407 0.027858129 0.006488535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.463205961695 -466.463364509542 -0.000158547847 -466.463358936492 0.000005573050 -466.463369112603 -0.000010176111 -466.463191545284 0.000177567319 -466.463191883031 -0.000000337747 -466.463191875475 0.000000007556 -466.463191913213 -0.000000037738 -466.463191913748 -0.000000000535 -466.463191913795 -0.000000000047 -466.463191913808 -0.000000000013 -466.463191914 11 4.639220664501e+02 -2.467981287074e+03 8.461570488776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.746964 -9.943531 -9.887658 -9.887030 -9.887019 -9.881461 -9.881455 -9.880634 -9.880629 -9.874277 -9.874267 -0.914700 -0.750492 -0.712904 -0.678772 -0.650976 -0.631282 -0.554989 -0.533102 -0.531156 -0.488995 -0.483898 -0.415648 -0.410038 -0.405286 -0.396061 -0.376464 -0.368136 -0.357805 -0.347368 -0.322882 -0.321119 -0.308896 -0.303291 -0.300688 -0.293472 -0.274361 -0.272272 -0.266433 -0.259271 -0.241448 -0.236479 -0.206278 0.046087 0.093008 0.093960 0.104649 0.113884 0.120736 0.121574 0.126445 0.140547 0.142655 0.146869 0.154513 0.167471 0.177301 0.184342 0.186527 0.189488 0.198060 0.198440 0.202483 0.210608 0.212847 0.221013 0.225766 0.233013 0.233871 0.246532 0.247100 0.263099 0.269397 0.288498 0.297538 0.311188 0.311513 0.338998 0.341332 0.360890 0.367139 0.369640 0.382107 0.390464 0.401381 0.426979 0.450082 0.450752 0.464981 0.475007 0.487437 0.498393 0.503752 0.528533 0.535325 0.562528 0.568179 0.593523 0.627836 0.633681 0.710901 0.742446 0.788960 0.812890 0.812918 0.846665 0.871018 0.922227 0.941123 0.958435 0.984079 0.993598 1.020640 1.027232 1.058152 1.068480 1.093554 1.108435 1.111419 1.130088 1.137168 1.155520 1.180411 1.185791 1.193209 1.197584 1.208295 1.214586 1.286318 1.383374 1.396919 1.436742 1.452310 1.527840 1.787074 22.449610 22.579453 22.603509 22.615785 22.645521 22.682471 22.687082 22.703957 22.705792 22.719423 41.577627 29.117835 15.960630 15.957419 15.956027 15.957283 15.958007 15.958502 15.958136 15.958595 15.956791 15.957938 2.473761 1.425028 1.317902 1.416363 1.483484 1.430806 1.418692 1.344992 1.435332 1.291203 1.320297 0.985544 1.367106 1.067790 0.972605 1.049710 1.132397 1.019053 1.273220 1.239584 1.334570 1.256847 1.239467 1.178122 1.393657 1.257940 1.396869 1.155430 1.350603 1.558940 1.508594 2.167964 1.397437 1.068035 1.419770 1.126170 1.147061 1.021957 1.207655 1.431852 1.122593 0.924454 1.049162 1.141446 1.091950 1.506158 1.086119 1.539138 1.165037 1.468351 1.339784 1.269937 1.246976 1.344531 1.050672 1.198613 1.561246 1.444282 1.377629 1.263264 1.447306 1.320996 1.248969 1.720025 1.256843 1.571285 1.811691 1.467310 2.058171 1.457568 1.708844 1.530509 2.591773 1.548937 1.675636 2.205464 2.624791 2.264207 2.026266 2.782114 2.046296 2.410459 2.170669 2.241284 2.131041 1.900737 2.084220 1.869703 1.774665 2.311757 2.218689 2.023927 2.104700 2.597163 3.045957 2.487372 2.990505 3.040452 2.916521 3.108066 3.103094 3.129833 2.853293 3.095672 2.927449 2.765575 2.716604 2.640895 2.644192 2.895296 2.618013 2.686170 2.808846 2.755363 2.682857 2.615265 2.661957 2.801091 2.848516 2.738377 2.894258 3.060209 3.019946 5.179920 57.422197 57.419984 57.414768 57.411808 57.409832 57.357649 57.371334 57.392313 57.395331 57.389579 105.845483 4.639220664501D+02 PT581S 2017-07-12T04:20:46.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.466874 0.384388 -0.073242 -0.563662 -0.563628 -0.465599 -0.465597 -0.387366 -0.387363 -0.425045 -0.425078 0.211798 0.211911 0.203855 0.203838 0.211894 0.230045 0.192835 0.192853 0.229996 0.195997 0.214867 0.214809 0.196049 0.207834 0.192857 0.192840 0.207850 0.326937 0.00000 -9.88146 -9.88146 -9.88063 -9.88063 -9.87428 -9.87427 -0.91470 -0.75049 -0.71290 -0.67877 -0.65098 -0.63128 -0.55499 -0.53310 -0.53116 -0.48900 -0.48390 -0.41565 -0.41004 -0.40529 -0.39606 -0.37646 -0.36814 -0.35780 -0.34737 -0.32288 -0.32112 -0.30890 -0.30329 -0.30069 -0.29347 -0.27436 -0.27227 -0.26643 -0.25927 -0.24145 -0.23648 -0.20628 0.04609 0.09301 0.09396 0.10465 0.11388 0.12074 0.12157 0.12645 0.14055 0.14265 0.14687 0.15451 0.16747 0.17730 0.18434 0.18653 0.18949 0.19806 0.19844 0.20248 0.21061 0.21285 0.22101 0.22577 0.23301 0.23387 0.24653 0.24710 0.26310 0.26940 0.28850 0.29754 0.31119 0.31151 0.33900 0.34133 0.36089 0.36714 0.36964 0.38211 0.39046 0.40138 0.42698 0.45008 0.45075 0.46498 0.47501 0.48744 0.49839 0.50375 0.52853 0.53532 0.56253 0.56818 0.59352 0.62784 0.63368 0.71090 0.74245 0.78896 0.81289 0.81292 0.84666 0.87102 0.92223 0.94112 0.95843 0.98408 0.99360 1.02064 1.02723 1.05815 1.06848 1.09355 1.10844 1.11142 1.13009 1.13717 1.15552 1.18041 1.18579 1.19321 1.19758 1.20830 1.21459 1.28632 1.38337 1.39692 1.43674 1.45231 1.52784 1.78707 22.44961 22.57945 22.60351 22.61579 22.64552 22.68247 22.68708 22.70396 22.70579 22.71942 41.57763 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 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 -18.74696 -9.94353 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85941 0.94095 0.94601 1.35207 1.06482 1.01531 0.54813 0.30538 0.32293 1.17452 0.81388 0.73905 0.51190 0.89707 0.90765 0.68248 -0.03404 0.04292 -0.09638 1.17432 0.81404 0.72278 0.56733 0.87508 0.85057 0.89404 0.01416 0.00591 0.15010 1.17430 0.81414 0.72190 0.64674 0.86555 0.89177 0.90231 0.06796 0.18875 0.25270 1.17430 0.81414 0.72190 0.64674 0.86555 0.89177 0.90231 0.06796 0.18875 0.25271 1.17428 0.81419 0.72123 0.64635 0.85277 0.89355 0.91507 0.06950 0.16428 0.19631 1.17428 0.81419 0.72123 0.64634 0.85277 0.89355 0.91507 0.06950 0.16428 0.19631 1.17429 0.81424 0.72235 0.62512 0.87598 0.86225 0.91649 0.12360 0.07747 0.18342 1.17429 0.81424 0.72235 0.62511 0.87597 0.86226 0.91649 0.12360 0.07748 0.18342 1.17431 0.81424 0.72286 0.62625 0.88775 0.86178 0.90091 0.14666 0.08557 0.18922 1.17431 0.81424 0.72286 0.62625 0.88775 0.86177 0.90091 0.14667 0.08557 0.18922 0.51514 0.29240 0.51259 0.28391 0.51400 0.28816 0.51401 0.28816 0.51259 0.28391 0.51082 0.26551 0.51477 0.29985 0.51477 0.29985 0.51082 0.26551 0.51491 0.29499 0.51196 0.27925 0.51196 0.27925 0.51491 0.29499 0.51522 0.28237 0.51388 0.29999 0.51388 0.29999 0.51522 0.28237 0.49040 0.18611 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.487360 0.360955 -0.068338 -0.526119 -0.526135 -0.447527 -0.447524 -0.375220 -0.375220 -0.409551 -0.409551 0.192457 0.203499 0.197833 0.197835 0.203503 0.223676 0.185381 0.185381 0.223676 0.190103 0.208790 0.208788 0.190103 0.202409 0.186128 0.186129 0.202409 0.323491 0.00000 -6.23958348e-05 -4.87181513e-01 -3.71198752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -1.2383 -0.9435 1.5568 -69.7444 -65.6292 -69.8166 0.0002 -0.0003 -2.2812 -1.3477 2.7676 -1.4199 0.0002 -0.0003 -2.2812 -0.0007 -9.1207 1.4296 -0.0006 0.0726 2.4663 -0.0009 -4.9279 8.7316 0.0005 -1472.5218 -637.2717 -257.0932 -0.0109 0.0030 -0.0110 -25.2472 0.0026 -14.4035 -357.6942 -288.8848 -143.1687 4.3675 0.0010 -0.0026 0 -466.4631919 8.047E-9 1.975E-4 -1.0019655,2.0576178,-1.0556523,0.0001551,-0.0001922,-1.6960054 C01 [X(C10H18O1)] -0.0000624 -0.4871815 -0.3711988 @ 0.000000426 -0.000226047 0.000863933 -0.000000229 -0.000053271 -0.001170354 -0.000000790 -0.000337609 -0.000170682 -0.000240682 0.000028559 0.000251435 0.000240537 0.000032010 0.000252440 -0.000120439 0.000023509 -0.000017456 0.000122414 0.000025042 -0.000019315 0.000051345 -0.000140023 -0.000097760 -0.000053337 -0.000142644 -0.000100900 0.000130881 0.000086660 0.000065852 -0.000130953 0.000086126 0.000067898 -0.000000023 0.000062884 0.000264728 0.000118676 -0.000084433 0.000058099 0.000086132 0.000163371 -0.000019439 -0.000086770 0.000161467 -0.000019817 -0.000119170 -0.000084837 0.000057572 0.000071898 0.000130707 -0.000071427 0.000056840 -0.000127263 0.000067384 -0.000056660 -0.000128052 0.000067629 -0.000072443 0.000130420 -0.000070039 -0.000143182 0.000086014 0.000117109 0.000030622 -0.000006167 -0.000087902 -0.000029740 -0.000005988 -0.000086635 0.000144802 0.000087090 0.000117592 -0.000133285 -0.000047939 -0.000123065 -0.000005987 -0.000011604 0.000098350 0.000005368 -0.000011014 0.000097002 0.000133180 -0.000048413 -0.000123732 0.000000569 0.000351447 -0.000268499 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000137141 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3256.inp" -scrdir="/scratch/" chk=000137141-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001173 0.000197 0.006760 0.001941 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.656052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.4389459722 146 336 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491231 0.000000 2.425538 1.555995 0.000000 2.480012 1.550573 2.554278 0.000000 2.480004 1.550572 2.554286 2.563365 0.000000 2.929811 2.558899 1.547029 2.973642 3.930357 0.000000 2.929816 2.558900 1.547031 3.930353 2.973646 2.576743 0.000000 2.991349 2.569503 2.994313 1.546046 3.944829 2.549641 4.443066 0.000000 2.991348 2.569505 2.994318 3.944831 1.546049 4.443066 2.549641 5.138333 0.000000 3.548580 3.001227 2.560296 2.550471 4.430484 1.546919 3.947873 1.547532 5.357498 0.000000 3.548581 3.001223 2.560296 4.430474 2.550471 3.947871 1.546918 5.357491 1.547531 5.119928 0.000000 3.372673 2.142511 1.113997 2.749138 2.749154 2.167548 2.167549 3.323242 3.323254 2.775653 2.775655 0.000000 3.433313 2.175697 2.829828 1.109699 2.768149 3.390094 4.237626 2.183855 4.202469 2.834867 4.569652 2.563276 0.000000 2.739908 2.186000 3.514760 1.111171 2.790608 3.982080 4.737507 2.197086 4.238218 3.518244 5.046408 3.761574 1.780390 0.000000 2.739881 2.185990 3.514759 2.790608 1.111168 4.737498 3.982075 4.238206 2.197089 5.046408 3.518243 3.761585 3.095706 2.556325 0.000000 3.433304 2.175695 2.829843 2.768139 1.109697 4.237640 3.390104 4.202464 2.183857 4.569670 2.834870 2.563302 2.508887 3.095682 1.780391 0.000000 2.588841 2.822839 2.169865 3.374447 4.245986 1.107243 2.811080 2.824033 4.613915 2.182419 4.245980 3.078973 4.061258 4.202773 4.928125 4.795230 0.000000 3.924437 3.514814 2.180044 3.980040 4.728302 1.108600 2.789096 3.514477 5.041148 2.194410 4.222590 2.509927 4.217894 5.031738 5.640613 4.916134 1.785696 0.000000 3.924446 3.514815 2.180046 4.728295 3.980044 2.789102 1.108601 5.041150 3.514476 4.222594 2.194407 2.509923 4.916112 5.640618 5.031734 4.217905 3.126485 2.541999 0.000000 2.588851 2.822842 2.169863 4.245988 3.374451 2.811070 1.107240 4.613917 2.824035 4.245976 2.182422 3.078970 4.795223 4.928147 4.202765 4.061265 2.590929 3.126465 1.785695 0.000000 4.001713 3.524713 3.997341 2.186516 4.744450 3.514330 5.492903 1.107844 6.063455 2.195617 6.342834 4.138637 2.501422 2.534592 4.909624 4.858935 3.839888 4.362531 6.050855 5.715273 0.000000 2.672270 2.843612 3.400351 2.175752 4.272374 2.821339 4.642181 1.107447 5.322242 2.175943 5.633602 4.012352 3.092062 2.505950 4.445430 4.774180 2.644082 3.834035 5.301557 4.544877 1.785118 0.000000 2.672293 2.843635 3.400371 4.272401 2.175763 4.642196 2.821350 5.322265 1.107446 5.633626 2.175946 4.012374 4.774206 4.445473 2.505953 3.092069 4.544889 5.301565 3.834043 2.644098 6.297916 5.274073 0.000000 4.001715 3.524714 3.997347 4.744451 2.186517 5.492906 3.514332 6.063454 1.107847 6.342842 2.195619 4.138649 4.858938 4.909631 2.534601 2.501417 5.715275 6.050857 4.362531 3.839895 6.916281 6.297894 1.785113 0.000000 4.299072 4.005525 3.520143 3.511094 5.486382 2.192018 4.761331 2.190070 6.357830 1.107657 6.060106 3.794273 3.845442 4.360811 6.061385 5.672951 2.510352 2.539713 4.906587 4.926005 2.539887 2.496135 6.541981 7.375886 0.000000 4.306554 3.414232 2.840258 2.834199 4.619946 2.183474 4.260065 2.182964 5.607843 1.110906 5.274566 2.597610 2.666890 3.849110 5.300029 4.487836 3.096646 2.507324 4.414388 4.800360 2.505265 3.091084 6.078022 6.495501 1.781498 0.000000 4.306541 3.414211 2.840247 4.619914 2.834187 4.260057 2.183470 5.607819 2.182957 5.274555 1.110903 2.597601 4.487794 5.300001 3.849101 2.666881 4.800358 4.414386 2.507320 3.096644 6.495475 6.077984 3.091081 2.505261 6.259159 5.192823 0.000000 4.299080 4.005524 3.520141 5.486376 3.511097 4.761325 2.192012 6.357826 2.190071 6.060103 1.107657 3.794270 5.672935 6.061392 4.360813 3.845445 4.926009 4.906576 2.539702 2.510354 7.375879 6.541961 2.496137 2.539893 6.933293 6.259164 1.781501 0.000000 0.992078 2.029842 3.296083 2.650190 2.650074 3.822743 3.822675 3.299254 3.299085 4.194896 4.194766 4.127873 3.645796 2.485040 2.484895 3.645707 3.474189 4.861084 4.861035 3.474120 4.151877 2.877382 2.877207 4.151698 4.920187 4.936182 4.936054 4.920044 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8912971 0.9130967 0.7413216 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= 5253 NPrTT= 25936 LenC2= 5123 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.164199108307 -466.228100053835 -0.063900945528 -466.453566632739 -0.225466578904 -466.458968140191 -0.005401507452 -466.463213229716 -0.004245089525 -466.463334271506 -0.000121041790 -466.463346914775 -0.000012643269 -466.463184004376 0.000162910399 -466.463184318727 -0.000000314350 -466.463184314549 0.000000004178 -466.463184361078 -0.000000046529 -466.463184362461 -0.000000001383 -466.463184362548 -0.000000000087 -466.463184362529 0.000000000018 -466.463184363 14 4.639220909946e+02 -2.467981241848e+03 8.461570205190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 2818572288 MDV= 2760904895 LenX= 2760904895 LenY= 2760883138 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 8.94D+01 2.95D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.80D+00 3.67D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 1.21D-02 1.73D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 2.33D-06 1.36D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.20D-10 1.28D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 5.39D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.528 0.000 105.116 0.000 0.355 90.658 160.380 0.001 165.213 0.000 -1.150 168.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT935S 2017-07-12T04:23:31.000+02:00 -18.74696 -9.94353 -9.88766 -9.88703 -9.88702 -9.88146 -9.88146 -9.88063 -9.88063 -9.87428 -9.87427 -0.91470 -0.75049 -0.71290 -0.67877 -0.65098 -0.63128 -0.55499 -0.53310 -0.53116 -0.48900 -0.48390 -0.41565 -0.41004 -0.40529 -0.39606 -0.37646 -0.36814 -0.35780 -0.34737 -0.32288 -0.32112 -0.30890 -0.30329 -0.30069 -0.29347 -0.27436 -0.27227 -0.26643 -0.25927 -0.24145 -0.23648 -0.20628 0.04609 0.09301 0.09396 0.10465 0.11388 0.12074 0.12157 0.12645 0.14055 0.14266 0.14687 0.15451 0.16747 0.17730 0.18434 0.18653 0.18949 0.19806 0.19844 0.20248 0.21061 0.21285 0.22101 0.22577 0.23301 0.23387 0.24653 0.24710 0.26310 0.26940 0.28850 0.29754 0.31119 0.31151 0.33900 0.34133 0.36089 0.36714 0.36964 0.38211 0.39046 0.40138 0.42698 0.45008 0.45075 0.46498 0.47501 0.48744 0.49839 0.50375 0.52853 0.53532 0.56253 0.56818 0.59352 0.62784 0.63368 0.71090 0.74245 0.78896 0.81289 0.81292 0.84667 0.87102 0.92223 0.94112 0.95843 0.98408 0.99360 1.02064 1.02723 1.05815 1.06848 1.09355 1.10844 1.11142 1.13009 1.13717 1.15552 1.18041 1.18579 1.19321 1.19758 1.20830 1.21459 1.28632 1.38337 1.39692 1.43674 1.45231 1.52784 1.78708 22.44961 22.57945 22.60351 22.61579 22.64552 22.68247 22.68708 22.70396 22.70579 22.71942 41.57763 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.487363 0.360951 -0.068337 -0.526104 -0.526121 -0.447516 -0.447513 -0.375223 -0.375223 -0.409558 -0.409558 0.192451 0.203494 0.197831 0.197833 0.203499 0.223672 0.185381 0.185380 0.223672 0.190104 0.208789 0.208787 0.190104 0.202410 0.186127 0.186128 0.202410 0.323491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.163872 0.360951 0.124114 -0.124779 -0.124789 -0.038463 -0.038460 0.023670 0.023668 -0.021020 -0.021019 0.00000 -7.44105150e-05 -4.84949294e-01 -3.74113936e-01 1.16527975e+02 3.39308735e-04 1.05116176e+02 -2.06743123e-04 3.54843162e-01 9.06576985e+01 -24.6271 -20.1427 -4.6776 -0.0004 0.0007 0.0007 116.5650 135.6881 191.7385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 116.5381 135.6811 191.7349 222.5862 274.9930 283.7755 295.6410 303.6557 334.1173 395.2666 407.5503 410.1003 491.8095 503.8330 529.4555 581.9534 680.2171 777.9339 795.7185 834.4159 840.2100 856.4431 877.1375 898.8782 900.8209 939.4929 981.6499 986.0698 1012.2129 1031.6500 1045.6949 1084.1645 1088.8134 1106.0695 1127.6926 1138.0797 1139.5517 1151.9189 1162.8289 1188.3270 1227.8491 1247.5908 1258.5977 1267.9044 1282.9380 1314.6323 1330.5989 1333.6931 1335.0350 1335.6744 1342.3236 1344.2691 1347.7686 1350.0419 1373.7948 1446.6134 1451.2114 1454.5605 1458.1410 1460.7510 1465.2541 1468.6682 1471.9039 2929.8455 2944.7678 2952.1742 2955.8205 2956.5098 2973.9221 2978.5297 2980.7999 2981.8788 2999.9917 3009.6288 3020.7377 3022.2697 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