Gaussian 09 GINC-KIMIK2021 CBGUSER 000189308 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 366.2164999999997 0 1 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30190.inp" -scrdir="/scratch/" chk=000189308.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189308 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 23 23 24 24 25 27 27 28 28 12 13 16 27 20 27 11 13 25 28 26 28 9 18 19 10 11 13 12 15 14 16 17 23 22 29 20 21 24 21 30 31 32 33 22 34 35 25 36 26 37 26 38 39 40 41 1.3847 1.4399 1.3867 1.4654 1.3805 1.4707 1.2032 1.186 1.3918 1.4622 1.3814 1.4709 1.4699 1.3973 1.4918 1.5112 1.5725 1.5721 1.4352 1.3809 1.4762 1.3712 1.4012 1.4271 1.4187 1.0929 1.4355 1.4495 1.4341 1.3538 1.1092 1.1082 1.1034 1.1019 1.378 1.0998 1.0869 1.3677 1.09 1.3693 1.0867 1.4339 1.0981 1.0984 1.0983 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 20 25 26 9 9 18 8 8 8 10 10 11 9 9 12 4 4 9 1 1 10 1 1 5 11 11 17 10 10 22 2 2 12 14 14 21 8 8 21 8 8 8 31 31 32 3 3 16 17 17 18 15 15 20 14 14 25 17 17 26 6 6 23 7 7 24 2 2 2 3 3 38 6 6 6 7 7 40 1 2 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 13 27 27 28 28 18 19 19 10 11 13 11 13 13 12 15 15 9 14 14 10 16 16 5 9 9 17 23 23 22 29 29 12 20 20 21 24 24 21 30 30 31 32 33 32 33 33 16 22 22 18 34 34 20 35 35 25 36 36 26 37 37 23 26 26 24 25 25 3 38 39 38 39 39 7 40 41 40 41 41 108.0211 105.542 106.5015 105.9831 106.2701 122.9668 114.4124 115.7588 116.347 110.4053 108.5007 111.4804 101.9049 107.4931 107.8875 130.8502 121.2621 119.0319 124.4422 116.3571 113.1358 127.6653 119.1858 116.86 108.7447 134.371 122.3787 114.984 122.618 120.5301 120.725 118.7449 131.146 110.5858 118.2679 123.8953 119.8077 116.2822 131.0665 111.8542 116.9175 109.0802 112.5038 111.5213 109.0713 106.6404 107.8305 109.216 127.2689 123.5131 131.2731 113.1721 115.5544 117.2319 121.0136 121.7535 116.3967 120.9544 122.6464 117.1891 120.9155 121.8952 128.4244 109.8762 121.6989 127.955 109.7694 122.2755 108.1418 107.9542 108.0603 107.6634 107.6778 117.0563 108.0933 108.1176 108.0874 107.6363 107.608 117.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 12 12 27 27 16 16 16 27 27 20 20 20 28 28 25 25 25 28 28 26 26 26 18 18 18 19 19 19 9 9 19 19 9 9 9 18 18 18 8 8 11 11 13 13 8 8 10 10 13 13 8 8 10 10 11 11 9 9 15 15 9 9 12 12 4 4 9 9 1 1 10 10 11 11 23 23 11 11 17 17 10 10 29 29 2 2 12 12 14 14 24 24 14 14 21 21 8 8 30 30 3 3 16 16 14 14 36 36 17 17 37 37 6 6 23 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 16 16 27 27 27 20 20 27 27 27 25 25 28 28 28 26 26 28 28 28 9 9 9 9 9 9 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 10 16 5 9 12 20 3 38 39 16 22 2 38 39 23 26 7 40 41 24 25 6 40 41 10 11 13 10 11 13 21 30 21 30 31 32 33 31 32 33 12 15 12 15 12 15 4 14 4 14 4 14 1 5 1 5 1 5 1 16 1 16 22 29 22 29 17 23 17 23 2 20 2 20 21 24 21 24 25 36 25 36 20 35 20 35 3 22 3 22 18 34 18 34 26 37 26 37 17 34 17 34 15 35 15 35 6 26 6 26 7 25 7 25 7 24 7 24 1.7377 -176.9247 173.8069 -4.6557 -179.3338 0.875 -1.16 -117.3798 115.1324 -0.4902 -179.9897 1.0243 117.4329 -115.5164 -179.3197 0.4157 -0.8068 115.4414 -117.006 179.2857 -0.6511 0.9025 -115.6585 117.4131 -78.5235 49.8088 167.3683 71.1573 -160.5104 -42.9509 -11.7071 173.1526 -161.0165 23.8432 74.1959 -46.9712 -168.2801 -133.8555 104.9773 -16.3316 -122.264 57.5525 109.929 -70.2545 -4.47 175.3465 104.3448 -80.1657 -124.7165 50.773 -13.8338 161.6558 128.8606 -49.2205 5.5744 -172.5068 -111.7367 70.1821 2.0231 -179.1897 -177.8145 0.9727 179.3642 -0.5384 -0.8401 179.2573 -131.0382 47.4024 53.7444 -127.8149 -1.4713 178.3067 179.9376 -0.2844 0.774 179.3221 -177.5479 1.0003 -179.8843 -0.4376 -1.4478 177.9989 0.0194 -179.6323 179.9239 0.2722 -0.2516 179.2706 179.9269 -0.5508 -23.0073 156.7779 158.3977 -21.8171 -0.018 -179.8675 178.638 -1.2115 6.3922 -173.389 -178.6669 1.5519 -179.8816 -0.2326 0.6853 -179.6658 -179.3379 0.9546 1.2257 -178.4818 179.6104 -0.4599 -0.5417 179.388 0.1547 -179.7863 179.911 -0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18915 NPrTT= 99417 LenC2= 16166 LenP2D= 51234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00175 0.00290 0.00652 0.00879 0.01060 0.01076 0.01398 0.01602 0.01631 0.01682 0.01743 0.01834 0.01867 0.01932 0.01986 0.02018 0.02026 0.02038 0.02061 0.02083 0.02099 0.02136 0.02185 0.02219 0.02240 0.02261 0.02299 0.03188 0.03865 0.05540 0.06709 0.07101 0.07383 0.07406 0.07724 0.09843 0.09881 0.10680 0.11498 0.11514 0.11729 0.11767 0.14172 0.15673 0.15858 0.15979 0.15986 0.15999 0.16007 0.16014 0.16043 0.16191 0.19213 0.21417 0.22177 0.22589 0.22958 0.23281 0.23840 0.24084 0.24220 0.24395 0.24495 0.24837 0.24876 0.24920 0.25026 0.25097 0.25428 0.26509 0.27170 0.28828 0.30456 0.32640 0.32744 0.33130 0.33233 0.33363 0.33472 0.33629 0.33705 0.33792 0.33865 0.33881 0.33909 0.34467 0.34794 0.34888 0.35033 0.35193 0.35234 0.35511 0.36145 0.37189 0.37586 0.37967 0.38081 0.38955 0.39820 0.40694 0.41260 0.42985 0.44931 0.45034 0.45508 0.46817 0.47208 0.48018 0.48176 0.48794 0.49301 0.50157 0.51160 0.53156 0.95464 1.10048 RFO step: Lambda=-3.83291746D-08. 1 2 0.00118085 0.00000069 0.00000148 0.00000142 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.67655 2.72251 2.66565 2.81691 2.67645 2.81236 2.40901 2.31992 2.68222 2.80062 2.66193 2.82354 2.80211 2.61054 2.80646 2.89300 2.97702 2.99181 2.68313 2.65957 2.78669 2.62210 2.72865 2.72422 2.69144 2.06479 2.67801 2.74254 2.72359 2.60912 2.07061 2.08201 2.09231 2.08098 2.64493 2.07026 2.06373 2.60828 2.06399 2.61906 2.06614 2.68187 2.07851 2.08967 2.08867 2.08024 1.87675 1.82341 1.83848 1.83894 1.83869 2.14748 2.03481 2.06114 2.00389 2.05291 1.90728 1.88716 1.78006 1.80201 1.88141 2.28645 2.11465 1.98928 2.11615 2.16702 1.98294 2.20820 2.09188 2.12038 1.90030 2.26095 2.19933 1.97972 2.10382 2.08970 2.10189 2.09159 2.27597 1.94124 2.06530 2.20139 2.07015 2.00975 2.29031 1.96553 2.02733 1.93744 1.93685 1.90478 1.90138 1.89672 1.88552 1.91086 2.21654 2.15532 2.29797 2.00436 1.97896 2.04946 2.12223 2.11147 2.07023 2.07046 2.14248 2.07869 2.09533 2.10904 2.24397 1.92237 2.11621 2.22848 1.92769 2.12694 1.87399 1.89965 1.90133 1.90366 1.90284 1.97952 1.87628 1.91041 1.90643 1.89422 1.89756 1.97630 -0.00245 -3.12437 3.04113 -0.04586 -3.02344 0.15930 -0.24659 -2.30499 1.81173 -0.14929 3.02483 0.24479 2.30058 -1.81255 -3.05850 0.12168 -0.18665 1.86760 -2.24272 3.04436 -0.11069 0.18325 -1.88148 2.24507 -1.35458 0.89624 2.94171 1.48162 -2.55075 -0.50528 -0.31866 2.82965 3.13265 -0.00223 1.32430 -0.79286 -2.86878 -2.10704 2.05898 -0.01694 -2.13201 1.04954 1.82048 -1.28115 -0.07185 3.10970 2.35779 -0.93956 -1.62078 1.36505 0.25642 -3.04093 2.20013 -0.88107 0.07214 -3.00907 -1.88494 1.31705 0.05103 -3.10880 -3.12580 -0.00245 3.10697 -0.03285 0.00985 -3.12997 -2.95428 0.21426 0.35387 -2.76078 0.02154 3.11956 -3.09926 -0.00124 0.12588 -3.08536 -3.04442 0.02753 3.09888 -0.03561 -0.01741 3.13128 -0.01314 3.13559 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-0.00018 -0.00013 -0.00017 -0.00012 0.00008 0.00016 0.00007 0.00015 -0.00105 -0.00061 -0.00111 -0.00067 0.00038 0.00013 0.00032 0.00008 0.00051 0.00066 0.00004 0.00020 -0.00044 -0.00030 -0.00003 0.00011 0.00003 0.00002 -0.00005 -0.00006 -0.00003 -0.00018 0.00018 0.00003 0.00087 0.00044 0.00071 0.00028 -0.00022 -0.00012 -0.00008 0.00002 -0.00033 0.00010 -0.00056 -0.00014 -0.00026 -0.00025 -0.00008 -0.00007 0.00003 -0.00012 -0.00011 -0.00026 0.00005 0.00007 -0.00004 -0.00002 -0.00001 -0.00003 0.00012 0.00010 2.67656 2.72259 2.66571 2.81686 2.67646 2.81233 2.40896 2.31987 2.68222 2.80059 2.66196 2.82357 2.80250 2.61059 2.80647 2.89289 2.97684 2.99176 2.68315 2.65962 2.78674 2.62209 2.72872 2.72421 2.69142 2.06477 2.67802 2.74255 2.72358 2.60911 2.07062 2.08198 2.09233 2.08097 2.64493 2.07027 2.06373 2.60829 2.06400 2.61907 2.06613 2.68185 2.07847 2.08970 2.08867 2.08023 1.87674 1.82325 1.83833 1.83891 1.83865 2.14721 2.03486 2.06106 2.00379 2.05253 1.90708 1.88764 1.78012 1.80222 1.88143 2.28652 2.11457 1.98934 2.11609 2.16701 1.98293 2.20819 2.09190 2.12029 1.90027 2.26106 2.19943 1.97966 2.10377 2.08976 2.10185 2.09158 2.27598 1.94119 2.06533 2.20138 2.07016 2.00975 2.29019 1.96561 2.02736 1.93738 1.93696 1.90475 1.90145 1.89658 1.88557 1.91083 2.21659 2.15528 2.29790 2.00437 1.97901 2.04946 2.12223 2.11147 2.07025 2.07050 2.14241 2.07870 2.09536 2.10901 2.24394 1.92239 2.11622 2.22849 1.92769 2.12692 1.87392 1.89964 1.90137 1.90365 1.90285 1.97956 1.87628 1.91041 1.90642 1.89420 1.89754 1.97634 -0.00240 -3.12437 3.04122 -0.04576 -3.02274 0.16023 -0.24806 -2.30640 1.81026 -0.15019 3.02410 0.24626 2.30200 -1.81110 -3.05847 0.12185 -0.18690 1.86733 -2.24295 3.04423 -0.11085 0.18350 -1.88123 2.24530 -1.35311 0.89795 2.94329 1.48192 -2.55021 -0.50486 -0.32011 2.82843 3.13237 -0.00228 1.32320 -0.79407 -2.87010 -2.10928 2.05663 -0.01940 -2.13155 1.05000 1.82112 -1.28052 -0.07164 3.10991 2.35768 -0.93963 -1.62091 1.36497 0.25662 -3.04069 2.19977 -0.88142 0.07194 -3.00924 -1.88574 1.31626 0.05085 -3.10893 -3.12598 -0.00257 3.10705 -0.03269 0.00991 -3.12982 -2.95533 0.21365 0.35277 -2.76144 0.02192 3.11969 -3.09893 -0.00116 0.12638 -3.08470 -3.04438 0.02773 3.09844 -0.03592 -0.01744 3.13139 -0.01310 3.13561 3.12664 -0.00783 -0.00713 3.10316 -3.11292 -0.00264 -0.03461 3.03504 -3.10882 -0.03917 -0.01616 -3.14152 3.06344 -0.06192 -0.11798 3.09473 3.01647 -0.05400 3.11438 -0.03429 0.00975 -3.13892 -3.10356 -0.00450 0.03047 3.12954 3.12131 -0.00541 -0.03665 3.11982 -0.00653 3.12250 -3.11271 0.01632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.005033 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 23 23 24 24 25 27 27 28 28 12 13 16 27 20 27 11 13 25 28 26 28 9 18 19 10 11 13 12 15 14 16 17 23 22 29 20 21 24 21 30 31 32 33 22 34 35 25 36 26 37 26 38 39 40 41 1.4164 1.4407 1.4106 1.4906 1.4163 1.4882 1.2748 1.2276 1.4194 1.482 1.4086 1.4942 1.4828 1.3814 1.4851 1.5309 1.5754 1.5832 1.4198 1.4074 1.4747 1.3876 1.4439 1.4416 1.4243 1.0926 1.4171 1.4513 1.4413 1.3807 1.0957 1.1018 1.1072 1.1012 1.3996 1.0955 1.0921 1.3802 1.0922 1.3859 1.0934 1.4192 1.0999 1.1058 1.1053 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 20 25 26 9 9 18 8 8 8 10 10 11 9 9 12 4 4 9 1 1 10 1 1 5 11 11 17 10 10 22 2 2 12 14 14 21 8 8 21 8 8 8 31 31 32 3 3 16 17 17 18 15 15 20 14 14 25 17 17 26 6 6 23 7 7 24 2 2 2 3 3 38 6 6 6 7 7 40 1 2 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 13 27 27 28 28 18 19 19 10 11 13 11 13 13 12 15 15 9 14 14 10 16 16 5 9 9 17 23 23 22 29 29 12 20 20 21 24 24 21 30 30 31 32 33 32 33 33 16 22 22 18 34 34 20 35 35 25 36 36 26 37 37 23 26 26 24 25 25 3 38 39 38 39 39 7 40 41 40 41 41 107.5299 104.4736 105.3369 105.3635 105.3494 123.0414 116.5862 118.0948 114.8142 117.6231 109.2793 108.1262 101.9899 103.2475 107.7971 131.0039 121.1606 113.9775 121.2462 124.1608 113.6143 126.5205 119.8557 121.4887 108.8791 129.5428 126.0124 113.4295 120.5402 119.731 120.4294 119.8395 130.4032 111.2247 118.3329 126.1304 118.6107 115.15 131.2251 112.6165 116.1574 111.0073 110.9733 109.1359 108.9413 108.6739 108.0322 109.484 126.9981 123.4905 131.6641 114.8414 113.3863 117.4254 121.5949 120.9784 118.6153 118.6286 122.7548 119.1003 120.0538 120.8393 128.5698 110.1439 121.2497 127.6822 110.4487 121.8645 107.3715 108.8418 108.9384 109.0717 109.0245 113.4183 107.5027 109.4583 109.2305 108.5306 108.722 113.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 27 27 16 16 16 27 27 20 20 20 28 28 25 25 25 28 28 26 26 26 18 18 18 19 19 19 9 9 19 19 9 9 9 18 18 18 8 8 11 11 13 13 8 8 10 10 13 13 8 8 10 10 11 11 9 9 15 15 9 9 12 12 4 4 9 9 1 1 10 10 11 11 23 23 11 11 17 17 10 10 29 29 2 2 12 12 14 14 24 24 14 14 21 21 8 8 30 30 3 3 16 16 14 14 36 36 17 17 37 37 6 6 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 16 16 27 27 27 20 20 27 27 27 25 25 28 28 28 26 26 28 28 28 9 9 9 9 9 9 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 10 16 5 9 12 20 3 38 39 16 22 2 38 39 23 26 7 40 41 24 25 6 40 41 10 11 13 10 11 13 21 30 21 30 31 32 33 31 32 33 12 15 12 15 12 15 4 14 4 14 4 14 1 5 1 5 1 5 1 16 1 16 22 29 22 29 17 23 17 23 2 20 2 20 21 24 21 24 25 36 25 36 20 35 20 35 3 22 3 22 18 34 18 34 26 37 26 37 17 34 17 34 15 35 15 35 6 26 6 26 7 25 7 25 7 24 7 -0.1406 -179.0131 174.2438 -2.6276 -173.2302 9.127 -14.1287 -132.066 103.8044 -8.5539 173.3103 14.0256 131.8135 -103.8515 -175.2389 6.9719 -10.6943 107.0055 -128.4986 174.4287 -6.3424 10.4995 -107.8008 128.6331 -77.6116 51.3506 168.5474 84.8905 -146.1473 -28.9504 -18.2579 162.1268 179.4877 -0.1275 75.8766 -45.4277 -164.369 -120.7247 117.971 -0.9703 -122.1554 60.1343 104.3057 -73.4046 -4.1169 178.1728 135.0917 -53.8326 -92.8639 78.2118 14.6917 -174.2326 126.0584 -50.4815 4.1332 -172.4067 -107.9988 75.4612 2.9239 -178.121 -179.0954 -0.1402 178.0162 -1.8821 0.5641 -179.3342 -169.2677 12.276 20.2755 -158.1809 1.2342 178.7378 -177.5745 -0.071 7.2121 -176.7781 -174.4324 1.5774 177.5527 -2.0404 -0.9976 179.4093 -0.7527 179.6561 179.1463 -0.445 -0.4068 177.808 -178.3676 -0.1528 -2.0329 173.87 -178.1632 -2.2603 -0.9136 -179.9887 175.5266 -3.5485 -6.7412 177.3095 172.8631 -3.0862 178.4559 -1.9502 0.5633 -179.8428 -177.823 -0.2509 1.7524 179.3245 178.8349 -0.3144 -2.0975 178.7533 -0.3739 178.9076 -178.3521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 366.2164999999997 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130304 0.000000 4.769147 2.377492 0.000000 3.667916 6.260836 7.163928 0.000000 2.241146 5.355912 6.927384 2.986018 0.000000 7.409166 8.150997 7.587731 5.321374 7.981732 0.000000 8.319725 9.112139 8.175923 6.297881 8.779716 2.374322 0.000000 3.527482 5.945148 6.495158 3.293247 3.056571 6.912629 6.895265 0.000000 2.449405 4.893244 5.596840 2.399305 2.546692 6.078371 6.507159 1.469859 0.000000 2.353441 3.765392 4.119403 3.480246 3.571059 5.889663 6.325417 2.532963 1.511219 0.000000 3.451155 5.811792 6.404410 1.203187 3.219689 4.929532 5.591432 2.498974 1.572472 2.548883 0.000000 1.384700 2.511058 3.571373 4.016857 3.376812 6.730566 7.487155 3.507652 2.382383 1.435151 3.429110 0.000000 1.439865 4.505999 5.855436 2.683836 1.185953 7.154364 7.900355 2.469518 1.572111 2.394893 2.535820 2.285656 0.000000 4.584928 6.398446 6.469423 2.374037 4.671843 3.718979 4.121582 3.245702 2.590968 3.018265 1.476233 4.169128 3.880131 0.000000 3.645023 4.188156 3.710474 4.429606 4.927766 5.487084 5.586208 3.279450 2.630708 1.380903 3.337825 2.454278 3.763143 3.181219 0.000000 2.473468 1.386699 2.295898 5.238756 4.653809 7.115803 7.902072 4.726159 3.679537 2.420570 4.625134 1.371214 3.624844 5.122011 2.820562 0.000000 5.436639 7.135237 6.896834 3.518250 5.452464 4.165354 3.722013 3.230256 3.157147 3.517044 2.521538 4.883992 4.661644 1.401227 3.304911 5.776575 0.000000 4.814995 6.960492 7.113102 3.930990 4.378745 6.645394 6.184188 1.397266 2.519521 3.315350 3.006019 4.559665 3.802031 3.157287 3.557716 5.649576 2.553933 0.000000 3.607622 5.880714 6.606250 4.486836 3.159612 8.302114 8.248922 1.491824 2.489694 3.176907 3.838459 3.741003 2.790529 4.690478 3.955337 4.835436 4.637633 2.447376 0.000000 3.736873 2.320243 1.380535 5.898168 5.773142 6.732501 7.259302 5.144859 4.243950 2.750945 5.077726 2.409445 4.647741 5.177600 2.387605 1.435526 5.599977 5.762752 5.371003 0.000000 5.520795 7.444282 7.309702 3.991708 5.254798 5.608841 4.916944 2.504077 3.102202 3.694068 3.000472 5.084354 4.582100 2.515904 3.601218 6.074710 1.449481 1.353786 3.748926 5.975082 0.000000 4.221163 3.632028 2.471614 5.607363 5.923882 5.964937 6.136917 4.602832 3.891242 2.431006 4.602538 2.846402 4.744663 4.392378 1.418651 2.478734 4.551837 4.914776 5.042868 1.378026 4.934253 0.000000 5.189793 6.603721 6.568460 2.921471 5.527712 2.484714 3.596229 4.595164 3.688592 3.811096 2.448545 4.715658 4.737425 1.427068 3.841593 5.450257 2.481073 4.576021 5.994383 5.427513 3.828237 4.743774 0.000000 6.678057 8.000863 7.390092 4.744056 6.862199 3.611709 2.471826 4.591358 4.515801 4.605450 3.826515 5.961914 6.029032 2.453133 4.035638 6.654553 1.434095 3.739926 5.930288 6.214447 2.449180 5.021969 2.883732 0.000000 6.402390 7.470757 7.037352 4.241461 6.842972 1.391794 2.303075 5.556146 4.818879 4.755910 3.693022 5.751202 6.007244 2.375430 4.416719 6.308767 2.790970 5.256356 6.964519 6.003172 4.239454 5.140650 1.367714 2.455150 0.000000 7.052042 8.119397 7.429892 4.990255 7.416089 2.313022 1.381397 5.550716 5.153460 5.090151 4.231476 6.297397 6.554216 2.756296 4.498853 6.856878 2.392924 4.912467 6.933568 6.369225 3.692702 5.268115 2.446955 1.369282 1.433869 0.000000 4.503785 1.465424 1.470678 7.378360 6.739869 8.423641 9.280539 6.941372 5.946223 4.615344 6.809128 3.628477 5.810114 7.144094 4.619914 2.271427 7.760102 7.787685 6.904746 2.285204 8.141201 3.635253 7.228759 8.421084 7.883331 8.449685 0.000000 8.544294 9.159229 8.290822 6.489468 9.117699 1.462153 1.470929 7.658523 7.019742 6.776087 5.964308 7.750680 8.252256 4.590689 6.141563 8.073773 4.615578 7.154655 9.039795 7.488436 5.967470 6.549138 3.623384 3.626987 2.279403 2.282641 9.292354 0.000000 4.507925 5.279319 4.621090 4.566619 5.435065 5.145193 4.838867 3.242179 2.934841 2.154877 3.381592 3.449163 4.336722 2.855426 1.092908 3.913459 2.549262 3.072630 4.108447 3.376007 2.820238 2.167551 3.641205 3.118268 3.993425 3.763481 5.648459 5.603636 0.000000 5.564362 7.698420 7.839254 4.888167 4.959050 7.650172 6.983285 2.082466 3.451652 4.218586 4.057617 5.374998 4.535503 4.238129 4.413861 6.429364 3.496754 1.109242 2.525661 6.530123 2.103044 5.685572 5.654362 4.514123 6.265553 5.783402 8.511900 8.057955 3.905156 0.000000 3.497758 6.081080 7.162783 4.470876 2.526782 8.863718 9.010644 2.129471 2.860817 3.757978 4.105121 4.027770 2.576488 5.205768 4.767589 5.191962 5.352446 3.250398 1.108244 5.966795 4.538169 5.827322 6.453385 6.720271 7.547292 7.658665 7.254565 9.712782 5.031653 3.312847 0.000000 3.275445 5.060089 5.724728 4.972573 3.501459 8.434810 8.427161 2.168647 2.706878 2.847434 4.237861 3.191576 2.916351 5.018664 3.535260 4.077912 5.016596 3.105329 1.103384 4.578042 4.279676 4.386819 6.216229 6.228478 7.153347 7.155235 6.002549 9.173133 3.890312 3.270904 1.801322 0.000000 4.700151 6.815951 7.356863 5.330458 4.136724 8.924311 8.604549 2.155429 3.434666 4.080237 4.646761 4.755819 3.871570 5.327131 4.625960 5.765031 5.008235 2.534759 1.101923 6.152261 3.865983 5.694361 6.700742 6.197688 7.556339 7.336145 7.748262 9.531711 4.586717 2.120613 1.772528 1.782212 0.000000 6.596661 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8.338348 7.937010 8.368321 6.561797 9.401402 9.024755 5.241825 8.149904 10.151315 5.250175 7.760577 9.791623 9.952457 6.526257 9.024532 4.234655 4.228630 2.958010 2.955448 11.759256 1.105277 7.512369 8.569569 10.084593 10.408560 10.169697 6.656983 9.135938 4.742755 4.692619 12.821941 11.634803 0.000000 9.735709 10.791660 10.185662 7.102497 9.861760 2.117280 2.121357 8.604459 8.050436 8.140229 6.771446 9.127619 9.210162 5.458654 7.684663 9.647414 5.475268 8.051027 10.089501 9.246221 6.791050 8.308309 4.418295 4.417856 3.107391 3.103310 10.987460 1.100815 7.079550 8.897847 10.526118 10.542813 10.504780 6.935443 8.256349 4.905884 4.869370 12.044168 10.788793 1.842111 0.000000 0.2865628 0.1178184 0.1023573 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= 295 295 295 296 296 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 99417 LenC2= 15790 LenP2D= 49830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1349.06352345633 -1349.17311413224 -0.109590675914 -1349.30134664055 -0.128232508307 -1348.46938463718 0.831962003371 -1349.39405327487 -0.924668637697 -1349.45338853711 -0.059335262235 -1349.46733954362 -0.013951006515 -1349.46815495642 -0.000815412793 -1349.46824389400 -0.000088937584 -1349.46826661227 -0.000022718270 -1349.46852263412 -0.000256021846 -1349.46852778117 -0.000005147057 -1349.46852484692 0.000002934252 -1349.46852892923 -0.000004082311 -1349.46852905230 -0.000000123062 -1349.46852905761 -0.000000005311 -1349.46852905799 -0.000000000380 -1349.46852905805 -0.000000000060 -1349.46852905807 -0.000000000027 -1349.46852906 19 1.344797065216e+03 -8.417858532449e+03 3.091671863480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51142553e-01 1.62734376e+00 2.11664677e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 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 -0.008400251 0.003168640 -0.007085029 -0.009915726 -0.006373696 -0.010167473 -0.003685431 0.017203177 0.007590855 0.002818077 -0.027228991 -0.077081214 -0.001005444 -0.066409155 -0.029578747 -0.001472842 0.006648314 -0.012847504 0.011925800 0.005747434 0.011933891 -0.006098584 -0.002553655 0.019009725 -0.007553785 -0.003801541 0.001763579 -0.014507829 -0.005916682 -0.010977868 -0.001452637 0.021149718 0.063638444 0.015388948 0.003725279 0.011106608 0.004288431 0.048849298 0.023625670 -0.003414853 0.004296641 -0.016792549 0.012216029 0.007300237 0.012796790 0.012702878 0.008687993 0.013380738 0.004420334 -0.001137565 0.013477815 -0.014770423 -0.021140106 0.001731798 -0.002738433 -0.011130048 -0.008729478 -0.004363274 -0.017876277 -0.013388851 0.021536397 0.004645869 0.007898483 0.008853893 -0.000524806 0.006354451 -0.005941074 -0.006657413 -0.003791636 -0.002919233 -0.008248438 0.000985191 0.006959648 -0.003228675 0.016340324 -0.009982063 0.001413519 -0.018562484 -0.005076354 0.006292475 0.000078583 0.005121816 0.005674799 -0.000318211 -0.001138237 0.000157511 -0.000339234 0.000249511 0.006272700 -0.006503818 -0.000548964 0.002815594 0.002224720 -0.000144359 0.003422033 0.000766556 0.003725029 0.001913111 -0.000410076 -0.005302379 0.000802950 0.002175496 0.000509811 0.002707077 0.002167301 -0.000619645 -0.000096137 -0.001215672 0.001593062 -0.001024982 0.003695335 -0.004884294 0.005202609 -0.002339354 -0.006166072 0.004040972 -0.000489351 0.004108582 0.006264214 -0.000647405 0.005683943 0.004946005 -0.001476398 0.077081214 0.014752847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.49547845551 -1349.49550357443 -0.000025118917 -1349.49550200022 0.000001574206 -1349.49550386260 -0.000001862376 -1349.49550387077 -0.000000008180 -1349.49550389496 -0.000000024182 -1349.49550389713 -0.000000002169 -1349.49550389724 -0.000000000112 -1349.49550389714 0.000000000102 -1349.49550389721 -0.000000000076 -1349.49550390 10 1.343492673151e+03 -8.298055213842e+03 3.032746248761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834385 -18.827511 -18.827295 -18.827255 -18.820152 -18.785672 -18.758680 -14.060663 -10.052198 -10.031007 -10.028412 -10.000835 -9.998233 -9.991873 -9.991530 -9.991352 -9.987183 -9.978023 -9.959022 -9.944851 -9.944136 -9.939521 -9.932558 -9.930991 -9.930964 -9.924330 -9.921332 -9.907843 -1.046551 -1.041960 -1.037406 -0.976341 -0.962100 -0.958576 -0.957037 -0.899340 -0.810327 -0.804082 -0.753527 -0.737246 -0.710947 -0.708075 -0.696302 -0.687627 -0.644728 -0.638636 -0.631136 -0.603367 -0.594102 -0.586950 -0.572019 -0.550981 -0.546931 -0.517346 -0.499578 -0.497438 -0.493591 -0.481620 -0.476623 -0.473389 -0.464753 -0.460153 -0.449080 -0.433498 -0.425341 -0.416355 -0.411304 -0.407827 -0.406356 -0.404400 -0.392405 -0.388377 -0.384395 -0.376570 -0.372339 -0.367284 -0.365805 -0.355293 -0.350495 -0.343687 -0.341892 -0.338489 -0.334126 -0.329243 -0.326608 -0.322500 -0.320549 -0.317801 -0.312478 -0.289347 -0.280982 -0.251429 -0.240339 -0.227163 -0.215690 -0.208873 -0.202319 -0.174332 -0.106090 -0.080737 -0.059687 -0.051305 -0.039157 -0.017718 0.010281 0.013323 0.020976 0.027290 0.038079 0.045122 0.047203 0.064534 0.073901 0.083555 0.088794 0.091448 0.092854 0.099116 0.106853 0.112930 0.114461 0.120860 0.127096 0.129621 0.142435 0.146481 0.155316 0.159424 0.163304 0.167824 0.169351 0.175005 0.178055 0.188199 0.191938 0.197068 0.202750 0.208140 0.217415 0.222166 0.223530 0.233012 0.234010 0.235738 0.240235 0.241782 0.246363 0.257166 0.263275 0.265776 0.268777 0.272432 0.276096 0.289796 0.295646 0.297847 0.300058 0.305123 0.309374 0.319841 0.320958 0.325953 0.335622 0.339500 0.347583 0.349814 0.351470 0.354826 0.360901 0.362465 0.366183 0.376035 0.381529 0.385462 0.397244 0.402036 0.406466 0.409814 0.413306 0.417168 0.421088 0.427524 0.431086 0.434752 0.447670 0.464017 0.472012 0.473227 0.480993 0.487184 0.496979 0.504235 0.506625 0.513157 0.526508 0.532828 0.543242 0.556007 0.563438 0.567472 0.586534 0.601065 0.601438 0.605110 0.612215 0.628661 0.628901 0.658948 0.667611 0.670691 0.693685 0.695809 0.726323 0.732315 0.735063 0.745174 0.765278 0.768887 0.780253 0.790684 0.795848 0.807628 0.809264 0.814076 0.821602 0.827770 0.834207 0.840250 0.851426 0.866820 0.870363 0.885372 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13245 0.85914 0.96094 0.90590 1.17386 1.05103 1.17859 0.32168 0.23698 0.36806 1.13243 0.85921 0.95689 0.91228 1.08190 1.06195 1.25636 0.29947 0.25452 0.42675 1.13242 0.85924 0.95489 0.91180 1.05379 1.18987 1.15992 0.25648 0.39268 0.34720 1.13254 0.85911 0.97480 0.88375 1.28045 1.02700 1.05511 0.41155 0.36572 0.21958 1.13255 0.85906 0.98374 0.85142 1.23584 1.06477 1.07244 0.39295 0.23996 0.30593 1.13242 0.85924 0.95437 0.91094 1.01872 1.21883 1.16771 0.21791 0.39453 0.38176 1.13242 0.85924 0.95518 0.91008 1.10738 1.20261 1.09360 0.31598 0.37529 0.30590 1.15915 0.83113 0.81572 0.71334 1.01213 1.02884 1.03582 0.12759 0.16830 0.21911 1.17437 0.81369 0.71997 0.70484 0.88588 0.84013 0.84007 0.10743 -0.02055 0.08423 1.17428 0.81382 0.74182 0.42212 0.86426 0.87885 0.87857 -0.06641 -0.02927 0.01622 1.17460 0.81358 0.78354 0.39780 0.88616 0.72963 0.84857 -0.00318 0.18488 0.04335 1.17430 0.81384 0.76148 0.33839 0.92747 0.83246 0.81996 0.08713 0.00661 0.13052 1.17467 0.81369 0.80151 0.28317 0.78979 0.81220 0.80951 0.18799 0.07176 0.12916 1.17428 0.81382 0.73999 0.51121 0.86989 0.85659 0.89402 0.01116 0.16789 -0.19434 1.17436 0.81401 0.74862 0.57499 0.91058 0.85477 0.85060 0.17587 0.08074 0.16229 1.17427 0.81388 0.76075 0.33446 0.78781 0.92936 0.87768 0.04469 0.08424 0.11154 1.17439 0.81381 0.75454 0.46843 0.87408 0.82309 0.89012 -0.09833 0.06250 -0.25471 1.17440 0.81402 0.76144 0.45363 0.86511 0.87854 0.84527 0.10205 0.19583 0.10658 1.17425 0.81431 0.73507 0.72107 0.85138 0.87669 0.96311 0.12711 0.16024 0.20465 1.17440 0.81388 0.77248 0.34509 0.86263 0.79700 0.89328 -0.03566 0.07782 0.11338 1.17423 0.81408 0.73455 0.53825 0.89242 0.86874 0.90215 0.14348 0.14456 0.17933 1.17431 0.81415 0.74478 0.54702 0.86498 0.89628 0.87639 0.08833 0.16647 0.19662 1.17431 0.81400 0.74591 0.58268 0.87329 0.81846 0.94124 0.13010 0.18379 0.20018 1.17428 0.81404 0.74142 0.56943 0.88359 0.84156 0.92163 0.17763 0.22570 0.20375 1.17435 0.81388 0.76701 0.33868 0.89675 0.82219 0.85465 0.00714 0.12186 0.03288 1.17440 0.81384 0.77388 0.33695 0.77607 0.84142 0.94030 0.04399 0.10632 0.01232 1.17463 0.81397 0.77850 0.62194 0.90799 0.77471 0.80805 0.12381 0.08110 0.11770 1.17462 0.81397 0.77819 0.62071 0.83243 0.98483 0.67440 0.07678 0.18149 0.06654 0.51228 0.21796 0.51788 0.27513 0.50829 0.20638 0.51119 0.24456 0.51275 0.27096 0.51578 0.26980 0.50983 0.23196 0.50359 0.19385 0.51109 0.23894 0.51391 0.23867 0.51338 0.24530 0.51367 0.24637 0.51413 0.24094 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 37 38 39 40 41 O O O O O O O N C C C C C C C C 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 -0.188632 -0.241775 -0.258278 -0.209631 -0.138660 -0.256435 -0.257686 -0.111116 -0.150068 0.305754 0.141074 0.107844 0.126557 0.155476 -0.346827 0.081302 0.492070 -0.196877 -0.627873 0.185700 -0.391786 -0.369323 -0.463957 -0.553029 0.170611 0.180516 -0.202406 -0.203967 0.269763 0.206984 0.285331 0.244258 0.216288 0.214420 0.258209 0.302560 0.249965 0.247424 0.241320 0.239960 0.244935 0.00000 5.05151284e-01 9.03824019e-01 2.30960238e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2840 2.2973 5.8704 6.4333 -136.0135 -149.9662 -166.8127 -3.9954 -7.7287 -17.6759 14.9173 0.9646 -15.8819 -3.9954 -7.7287 -17.6759 64.9964 -1.3299 21.3973 -15.0366 110.7256 -27.1836 23.3657 -7.5711 23.2980 20.8513 -7844.1629 -3037.4599 -1582.8600 -87.0744 -155.6908 11.8612 -162.7655 237.2863 -38.2773 -1719.2034 -1891.0194 -787.9173 -175.4778 53.3568 -47.0993 0 -1349.4955039 3.99E-9 2.13E-5 11.0906193,0.7171713,-11.8077906,-2.9705028,-5.7460825,-13.1416317 C01 [X(C20H13N1O7)] 0.5051513 0.903824 2.3096024 @ -0.000030326 0.000024460 -0.000013626 -0.000006787 0.000005937 0.000010821 0.000009192 -0.000010405 0.000012306 0.000009932 0.000013610 0.000017525 -0.000017388 0.000055346 0.000022300 0.000004947 -0.000004021 0.000008265 0.000002447 -0.000008363 0.000013461 0.000011591 -0.000062923 0.000031079 -0.000010327 0.000132417 -0.000086466 0.000007938 -0.000041224 0.000001833 -0.000006182 -0.000036833 -0.000002397 -0.000005935 0.000010462 0.000000482 0.000052427 -0.000086694 -0.000014069 -0.000017957 -0.000006936 -0.000006845 -0.000008952 0.000018048 0.000014067 0.000009314 0.000002728 -0.000005176 0.000019394 -0.000010675 0.000012713 -0.000018432 0.000001280 -0.000004801 -0.000001886 0.000008465 -0.000012430 -0.000013577 0.000018058 -0.000002224 -0.000004082 0.000007477 -0.000000741 0.000011827 -0.000010760 0.000001001 0.000004982 -0.000000994 0.000007120 -0.000006455 -0.000002156 0.000003700 0.000004828 0.000005251 0.000000362 -0.000000911 -0.000000483 0.000006667 0.000002469 -0.000001699 -0.000018672 0.000003344 -0.000001902 0.000001099 -0.000002072 -0.000003195 -0.000003547 -0.000000889 -0.000005922 -0.000002036 -0.000002946 -0.000001160 -0.000007438 -0.000003999 -0.000000894 -0.000004573 -0.000002263 -0.000008447 -0.000011755 -0.000004555 -0.000005045 0.000001726 -0.000001702 -0.000000383 0.000001544 0.000004179 0.000006381 0.000001399 -0.000001213 -0.000004542 0.000002381 0.000005842 0.000002663 -0.000000682 0.000006058 0.000007000 0.000002319 -0.000000733 -0.000002033 0.000010116 -0.000001142 -0.000001892 0.000013193 366.2164999999997 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000189308 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H13NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2164999999997 0 1 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31259.inp" -scrdir="/scratch/" chk=000189308-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 000189308 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 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 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 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| 0.000231 0.000046 0.029579 0.008007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.803760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2572.3207918045 306 724 306 98 98 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 41 41 41 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 0 0 0 0 0 366.2164999999997 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145493 0.000000 4.817308 2.400326 0.000000 3.230568 5.650323 6.631969 0.000000 2.330311 5.464521 7.056779 2.959660 0.000000 7.967003 9.354051 9.158716 5.119595 7.936431 0.000000 8.812609 10.193945 9.640862 6.300864 8.726647 2.400172 0.000000 3.536908 5.962238 6.550426 3.603331 3.052273 7.078620 7.037820 0.000000 2.461333 4.924007 5.664271 2.395648 2.547240 6.385548 6.778957 1.482816 0.000000 2.373440 3.790186 4.170994 3.200980 3.625850 6.666006 7.031226 2.539251 1.530908 0.000000 3.363252 5.724185 6.370857 1.274795 3.154168 4.958799 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10.044315 10.007304 10.459334 1.099901 11.879217 6.503634 9.030949 8.218327 6.745003 8.400616 9.804429 4.890522 8.864147 10.623513 0.000000 4.992986 2.124800 2.123807 6.806648 7.295696 9.592628 10.546760 7.619115 6.466974 5.173886 6.943287 4.194443 6.299297 7.715298 5.189625 2.913836 8.452863 8.433271 7.942400 2.930064 8.733696 4.208068 8.003940 9.347739 8.918705 9.535806 1.105804 10.690803 6.193272 9.132767 8.412023 7.147981 8.765452 9.569659 4.674660 7.696158 10.045751 1.843740 0.000000 9.786152 11.340748 11.046516 6.857986 9.473125 2.123527 2.122221 8.338348 7.937010 8.368320 6.561797 9.401401 9.024755 5.241825 8.149903 10.151315 5.250175 7.760577 9.791624 9.952457 6.526256 9.024531 4.234654 4.228630 2.958009 2.955448 11.759256 1.105277 7.512369 8.569569 10.084593 10.408560 10.169697 6.656983 9.135938 4.742755 4.692618 12.821941 11.634803 0.000000 9.735709 10.791661 10.185661 7.102497 9.861760 2.117280 2.121357 8.604459 8.050436 8.140229 6.771446 9.127620 9.210163 5.458654 7.684663 9.647414 5.475268 8.051027 10.089501 9.246221 6.791050 8.308309 4.418295 4.417856 3.107391 3.103310 10.987461 1.100815 7.079550 8.897847 10.526119 10.542813 10.504780 6.935443 8.256350 4.905883 4.869370 12.044169 10.788794 1.842110 0.000000 C20H13NO7 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 0 0 0 0 0 366.2164999999997 AuxInfo=1/0/N:19,15,22,21,18,24,23,28,27,17,14,10,20,26,25,12,16,11,13,9,8,4,5,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41OOOO1O1OONCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s9;s1s10;s1s5s9;s11;s10;s2s12;s14;s8;s8;s3s16;s17s18;s15s20;s14;s17;s6s23;s7s24s25;s2s3;s6s7;s15;s18;s19;s19;s19;s21;s22;s23;s24;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2865628 0.1178184 0.1023573 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= 18915 NPrTT= 99417 LenC2= 15790 LenP2D= 49830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 293 293 294 294 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1349.09538398079 -1349.18428612829 -0.088902147504 -1349.28502279185 -0.100736663557 -1348.52485353151 0.760169260338 -1349.43853149404 -0.913677962527 -1349.48784461159 -0.049313117547 -1349.49475788037 -0.006913268787 -1349.49537010193 -0.000612221557 -1349.49549341252 -0.000123310587 -1349.49552139461 -0.000027982097 -1349.49552817464 -0.000006780023 -1349.49553496015 -0.000006785516 -1349.49552811623 0.000006843921 -1349.49553609211 -0.000007975880 -1349.49553640201 -0.000000309894 -1349.49553640626 -0.000000004259 -1349.49553640686 -0.000000000591 -1349.49553640699 -0.000000000134 -1349.49553640711 -0.000000000116 -1349.49553640699 0.000000000118 -1349.49553641 20 1.343492443281e+03 -8.298054914913e+03 3.032746143420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 939524096 MDV= 939330967 LenX= 939330967 LenY= 939236890 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 9.48D+02 1.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.74D+02 1.97D+00. 123 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.69D+00 1.05D-01. 123 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.38D-03 5.74D-03. 115 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 8.64D-07 6.06D-05. 27 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.17D-10 7.88D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.73D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 637 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.139 -25.212 241.580 -11.931 -6.956 206.094 653.792 -97.574 499.960 -75.760 -1.710 516.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8034S 2017-10-24T16:28:58.000+02:00 -18.83439 -18.82751 -18.82729 -18.82725 -18.82015 -18.78567 -18.75868 -14.06068 -10.05220 -10.03101 -10.02841 -10.00084 -9.99823 -9.99187 -9.99153 -9.99135 -9.98719 -9.97803 -9.95902 -9.94485 -9.94414 -9.93952 -9.93256 -9.93099 -9.93097 -9.92433 -9.92134 -9.90784 -1.04655 -1.04196 -1.03741 -0.97634 -0.96210 -0.95858 -0.95703 -0.89934 -0.81032 -0.80409 -0.75353 -0.73725 -0.71095 -0.70808 -0.69630 -0.68763 -0.64473 -0.63864 -0.63114 -0.60337 -0.59410 -0.58695 -0.57202 -0.55098 -0.54693 -0.51735 -0.49958 -0.49744 -0.49359 -0.48162 -0.47662 -0.47339 -0.46475 -0.46015 -0.44908 -0.43350 -0.42534 -0.41636 -0.41131 -0.40783 -0.40636 -0.40440 -0.39241 -0.38838 -0.38439 -0.37657 -0.37234 -0.36728 -0.36580 -0.35529 -0.35050 -0.34369 -0.34189 -0.33849 -0.33413 -0.32924 -0.32661 -0.32250 -0.32055 -0.31780 -0.31248 -0.28935 -0.28098 -0.25143 -0.24034 -0.22716 -0.21569 -0.20887 -0.20232 -0.17433 -0.10609 -0.08074 -0.05969 -0.05130 -0.03916 -0.01772 0.01028 0.01332 0.02097 0.02730 0.03808 0.04512 0.04721 0.06453 0.07390 0.08356 0.08880 0.09145 0.09286 0.09912 0.10685 0.11292 0.11446 0.12086 0.12709 0.12962 0.14243 0.14649 0.15531 0.15943 0.16330 0.16783 0.16935 0.17500 0.17805 0.18818 0.19193 0.19706 0.20275 0.20813 0.21741 0.22218 0.22358 0.23301 0.23402 0.23574 0.24023 0.24177 0.24637 0.25716 0.26327 0.26578 0.26877 0.27242 0.27610 0.28977 0.29565 0.29785 0.30006 0.30513 0.30939 0.31983 0.32096 0.32594 0.33562 0.33950 0.34758 0.34981 0.35145 0.35482 0.36088 0.36246 0.36617 0.37602 0.38152 0.38546 0.39725 0.40204 0.40645 0.40981 0.41330 0.41716 0.42108 0.42752 0.43108 0.43475 0.44767 0.46402 0.47202 0.47321 0.48098 0.48716 0.49697 0.50424 0.50661 0.51315 0.52650 0.53282 0.54324 0.55598 0.56342 0.56745 0.58654 0.60106 0.60143 0.60510 0.61220 0.62864 0.62888 0.65894 0.66759 0.67069 0.69367 0.69579 0.72633 0.73231 0.73505 0.74516 0.76526 0.76891 0.78025 0.79068 0.79586 0.80764 0.80926 0.81408 0.82161 0.82777 0.83420 0.84025 0.85142 0.86681 0.87037 0.88537 0.89667 0.90947 0.91840 0.92896 0.94000 0.95386 0.95995 0.96758 0.97039 0.98919 0.99940 1.00604 1.01975 1.03001 1.04605 1.05851 1.06817 1.07097 1.09304 1.10822 1.12006 1.13283 1.14024 1.16209 1.17222 1.17879 1.19596 1.20811 1.22556 1.23767 1.24595 1.26420 1.27940 1.30437 1.32742 1.38018 1.41596 1.44205 1.52616 1.73033 1.73968 1.74692 1.75224 1.75406 1.76179 1.81821 22.24168 22.35607 22.44528 22.44576 22.45900 22.46861 22.52933 22.54476 22.55591 22.55701 22.57168 22.60958 22.64088 22.67339 22.69221 22.70705 22.71864 22.73418 22.77099 22.78367 31.50762 41.51492 41.51900 41.52237 41.53514 41.53751 41.55163 41.57169 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 37 38 39 40 41 O O O O O O O N C C C C C C C C 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 -0.188640 -0.241798 -0.258295 -0.209617 -0.138640 -0.256464 -0.257704 -0.111056 -0.150086 0.305659 0.141164 0.107995 0.126506 0.155281 -0.346827 0.081265 0.492224 -0.197062 -0.627831 0.185712 -0.391735 -0.369344 -0.463893 -0.553060 0.170637 0.180456 -0.202337 -0.203885 0.269763 0.207031 0.285338 0.244256 0.216287 0.214406 0.258199 0.302539 0.249965 0.247410 0.241319 0.239942 0.244920 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.188640 -0.241798 -0.258295 -0.209617 -0.138640 -0.256464 -0.257704 -0.111056 -0.150086 0.305659 0.141164 0.107995 0.126506 0.155281 -0.077064 0.081265 0.492224 0.009969 0.118050 0.185712 -0.177328 -0.111145 -0.161354 -0.303095 0.170637 0.180456 0.286391 0.280977 0.00000 4.07951323e-01 -8.67115524e-01 -2.34273850e+00 3.53138873e+02 -2.52116522e+01 2.41579740e+02 -1.19310899e+01 -6.95552021e+00 2.06094035e+02 -8.8063 -0.0004 0.0004 0.0009 2.2652 9.9867 16.9371 36.5754 47.5387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7453 36.5113 47.5357 64.1695 73.3823 88.4787 97.8349 118.1854 139.1586 145.1214 164.6196 171.5724 185.2086 191.5842 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