Gaussian 09 GINC-KIMIK2072 CBGUSER 000277405 EM64L-G09RevD.01 20-Mar-2018 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 247.12176099999988 0 1 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14768.inp" -scrdir="/scratch/" chk=000277405.chk nprocshared=4 mem=3GB #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 000277405 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 31 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 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 2 3 4 5 15 16 7 8 19 8 9 11 20 10 12 21 22 23 10 24 25 26 27 13 14 28 29 30 31 32 33 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 1.6607 1.6662 1.4796 1.8697 1.4402 1.4504 1.5409 1.5328 1.1204 1.5464 1.5423 1.5541 1.1157 1.5464 1.5316 1.1278 1.1111 1.1119 1.533 1.1064 1.1068 1.1059 1.1066 1.5355 1.5356 1.1181 1.0982 1.0952 1.0981 1.0961 1.0953 1.0951 1.0953 1.0955 1.0951 1.5179 1.112 1.1118 1.5177 1.1064 1.1094 1.0957 1.1003 1.0989 1.095 1.097 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 1 1 1 7 7 8 8 8 8 9 9 11 5 5 5 10 10 12 5 5 5 6 6 22 6 6 6 10 10 24 7 7 7 9 9 26 6 6 6 13 13 14 7 7 7 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 2 2 2 17 17 38 3 3 3 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 15 16 7 8 19 8 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 28 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 103.4141 108.377 109.6778 116.4147 97.7378 119.786 121.2342 116.8601 112.321 105.8753 108.6108 112.8682 108.4721 108.5553 109.1307 110.9168 108.5614 111.1894 108.6208 108.3527 108.5776 114.1277 108.1423 110.9773 107.0164 107.725 110.6812 110.7163 111.0998 109.0128 109.0105 106.1928 111.4092 110.1663 109.8458 109.4228 109.7909 106.0639 112.5169 109.718 109.2901 109.6189 109.5662 105.9156 111.2535 111.2611 108.3374 109.2218 108.3272 108.3461 111.9649 111.3491 112.7593 106.9731 106.8995 106.5293 111.714 111.1206 111.6843 107.1737 107.5295 107.3795 111.7535 111.0699 111.6335 107.22 107.6003 107.3282 112.8713 100.6091 109.8258 111.3702 112.7786 108.673 111.5585 110.0714 100.9299 112.5007 111.8555 109.3284 111.2515 112.9388 111.0183 107.5313 107.5726 106.2359 111.3921 111.5146 111.9954 107.9298 107.1805 106.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 24 24 24 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 13 13 13 28 28 28 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 16 16 16 7 8 19 7 8 19 7 8 19 17 38 39 18 40 41 10 12 21 10 12 21 10 12 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 13 14 28 13 14 28 13 14 28 9 26 27 9 26 27 9 26 27 29 30 31 29 30 31 29 30 31 7 26 27 7 26 27 7 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -62.4396 173.4251 40.9923 -81.7582 36.9506 165.799 43.5681 167.1762 -76.4094 150.8595 -85.5325 30.882 -82.623 40.985 157.3995 69.7171 -171.5076 -57.0644 -74.5076 51.1153 166.5481 174.8279 50.4692 -69.3858 55.2185 -69.1402 171.0047 -65.1141 170.5272 50.6722 178.7482 57.747 -59.996 -57.9887 -178.9899 63.2672 62.2962 -58.705 -176.4479 56.9104 178.9159 -65.5723 179.7405 -58.254 57.2578 -61.3182 60.6873 176.199 -56.8124 -178.4475 65.0686 -179.4794 58.8856 -57.5984 61.379 -60.256 -176.74 58.2938 -179.6742 -60.6764 179.925 -58.043 60.9548 -60.7731 61.2589 -179.7433 -54.475 -176.7979 67.4759 71.733 -50.59 -166.3161 -170.9878 66.6893 -49.0369 49.3217 169.0313 -71.2832 -73.7437 45.966 165.6515 169.4109 -70.8794 48.8061 57.1107 179.4896 -64.6835 179.1765 -58.4447 57.3822 -64.8021 57.5768 173.4036 -60.97 179.3906 59.5101 175.8229 56.1836 -63.6969 58.0062 -61.6331 178.4864 61.8209 -178.489 -58.7422 -174.9766 -55.2865 64.4604 -57.1717 62.5184 -177.7348 170.964 -68.0017 51.1977 58.6532 179.6875 -61.113 -63.8401 57.1942 176.3936 -168.3146 -47.663 71.6605 67.4171 -171.9312 -52.6078 -56.097 64.5547 -176.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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 47 47 47 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= 14535 NPrTT= 70589 LenC2= 13284 LenP2D= 41241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.31D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00179 0.00223 0.00270 0.00298 0.00313 0.00345 0.00439 0.00478 0.00517 0.00540 0.00635 0.00843 0.01804 0.02004 0.02261 0.03409 0.03487 0.03612 0.03738 0.04186 0.04329 0.04581 0.04696 0.04797 0.04861 0.04980 0.05007 0.05030 0.05124 0.05323 0.05332 0.05367 0.05449 0.05546 0.05557 0.05568 0.05587 0.05635 0.05673 0.05730 0.05753 0.05777 0.05939 0.06004 0.06078 0.06798 0.07615 0.08112 0.08342 0.08397 0.08818 0.09392 0.09634 0.11625 0.12020 0.12805 0.13612 0.13827 0.14037 0.14567 0.15509 0.15785 0.15855 0.15951 0.15966 0.16000 0.16002 0.16005 0.16007 0.16019 0.16025 0.16049 0.16066 0.16107 0.16213 0.16598 0.17043 0.17669 0.17805 0.18247 0.19716 0.20741 0.21385 0.21857 0.22650 0.23486 0.23853 0.25716 0.26323 0.27478 0.27826 0.28133 0.28302 0.28975 0.29019 0.29321 0.29875 0.30090 0.30473 0.30866 0.30945 0.31693 0.31846 0.32095 0.32445 0.32478 0.32658 0.32715 0.32793 0.32967 0.32999 0.33042 0.33043 0.33155 0.33195 0.33854 0.33918 0.33939 0.34031 0.34038 0.34191 0.34194 0.34216 0.34226 0.34233 0.34243 0.34335 0.34465 0.34489 0.35103 0.37583 0.40060 0.42143 0.64109 RFO step: Lambda=-4.25344035D-08. 1 2 3 0.00133149 0.00000202 0.00000000 0.00000072 0.00000001 0.00000001 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 R47 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.30627 3.31285 3.00886 3.56049 2.81392 2.82101 2.93675 2.92488 2.09693 2.93854 2.93504 2.95486 2.10662 2.93629 2.92471 2.09521 2.08789 2.09364 2.92336 2.08916 2.09665 2.09324 2.09808 2.92919 2.92848 2.10233 2.08588 2.08938 2.08719 2.08620 2.08966 2.09359 2.08585 2.08957 2.09337 2.89249 2.08776 2.09260 2.89320 2.09241 2.08572 2.09173 2.08553 2.08500 2.09140 2.08680 2.08487 1.83237 1.92805 1.85634 2.00116 1.74207 2.07973 2.12171 2.06192 1.96061 1.91455 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2.08937 2.08720 2.08620 2.08965 2.09357 2.08584 2.08956 2.09336 2.89247 2.08776 2.09260 2.89314 2.09239 2.08574 2.09174 2.08554 2.08498 2.09139 2.08679 2.08489 1.83257 1.92816 1.85604 2.00091 1.74224 2.07980 2.12168 2.06157 1.96041 1.91466 1.80560 1.98359 1.89366 1.89627 1.91931 1.94537 1.88058 1.95707 1.88481 1.87351 1.86682 1.98754 1.88471 1.96317 1.88612 1.87197 1.94652 1.89847 1.91822 1.91800 1.91454 1.86630 1.96729 1.91992 1.90165 1.89568 1.91733 1.85887 1.97430 1.90386 1.90230 1.91632 1.90050 1.86324 1.96147 1.95269 1.87137 1.90845 1.88287 1.88375 1.96263 1.91500 1.94473 1.88213 1.87344 1.88298 1.96260 1.92701 1.93364 1.87388 1.88518 1.87842 1.96159 1.92797 1.93183 1.87560 1.88532 1.87854 1.91802 1.83108 1.93193 1.93904 1.93455 1.90679 1.93568 1.91713 1.81194 1.93385 1.95432 1.90721 1.92437 1.93622 1.92351 1.89182 1.89328 1.89363 1.91968 1.93135 1.92295 1.88887 1.89315 1.90708 -0.47854 -2.64473 1.35801 -1.69290 0.42632 2.67040 0.77926 3.00318 -1.25930 2.68052 -1.37875 0.64197 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.005991 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165407e-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 R47 1 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 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 2 3 4 5 15 16 7 8 19 8 9 11 20 10 12 21 22 23 10 24 25 26 27 13 14 28 29 30 31 32 33 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 1.7496 1.7531 1.5922 1.8841 1.4891 1.4928 1.5541 1.5478 1.1096 1.555 1.5532 1.5636 1.1148 1.5538 1.5477 1.1087 1.1049 1.1079 1.547 1.1055 1.1095 1.1077 1.1103 1.5501 1.5497 1.1125 1.1038 1.1057 1.1045 1.104 1.1058 1.1079 1.1038 1.1058 1.1078 1.5306 1.1048 1.1074 1.531 1.1073 1.1037 1.1069 1.1036 1.1033 1.1067 1.1043 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 1 1 1 7 7 8 8 8 8 9 9 11 5 5 5 10 10 12 5 5 5 6 6 22 6 6 6 10 10 24 7 7 7 9 9 26 6 6 6 13 13 14 7 7 7 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 2 2 2 17 17 38 3 3 3 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 15 16 7 8 19 8 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 28 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 104.9873 110.4691 106.3604 114.658 99.8133 119.1595 121.565 118.139 112.3346 109.6958 103.4467 113.6498 108.5005 108.6489 109.9667 111.4613 107.7499 112.1303 107.9938 107.3452 106.9589 113.8809 107.9913 112.479 108.0624 107.2564 111.5283 108.7715 109.9021 109.8959 109.6963 106.9334 112.7165 110.0065 108.9537 108.6136 109.8564 106.506 113.12 109.083 108.9932 109.796 108.8895 106.7576 112.3846 111.8809 107.2215 109.3438 107.8813 107.9317 112.4473 109.7198 111.4277 107.8387 107.34 107.8887 112.4503 110.4072 110.7878 107.3661 108.0135 107.6259 112.393 110.4626 110.6849 107.4643 108.0206 107.6325 109.8793 104.9249 110.6923 111.1017 110.8423 109.2506 110.9107 109.8435 103.8126 110.8038 111.9738 109.2717 110.2626 110.931 110.2065 108.4007 108.477 108.4943 109.9919 110.6538 110.1756 108.2224 108.475 109.2679 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 10 10 10 21 21 21 6 6 6 24 24 24 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 13 13 13 28 28 28 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 15 16 16 16 7 8 19 7 8 19 7 8 19 17 38 39 18 40 41 10 12 21 10 12 21 10 12 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 13 14 28 13 14 28 13 14 28 9 26 27 9 26 27 9 26 27 29 30 31 29 30 31 29 30 31 7 26 27 7 26 27 7 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -27.5726 -151.6926 77.6445 -96.93 24.4853 153.0571 44.6856 172.1086 -72.1189 153.6086 -78.9684 36.8042 -80.8458 46.5772 162.3498 106.0592 -134.4304 -16.6931 -87.1728 35.6536 152.4009 -177.9118 57.1869 -61.8178 56.8005 -68.1007 172.8945 -64.173 170.9257 51.921 175.9915 54.6284 -62.1287 -57.3247 -178.6878 64.5551 63.5656 -57.7975 -174.5546 52.5014 173.2088 -69.4973 177.4958 -61.7968 55.4971 -64.9756 55.7318 173.0257 -52.4124 -173.7901 69.8034 -177.0219 61.6004 -54.8061 64.9129 -56.4648 -172.8712 54.6006 178.0668 -63.7793 178.3782 -58.1556 59.9983 -63.1723 60.2939 178.4479 -55.688 -178.1924 65.5933 70.0604 -52.4441 -168.6584 -171.7347 65.7609 -50.4534 57.8214 177.8338 -62.7463 -64.0777 55.9347 175.3546 177.2436 -62.744 56.6759 56.1296 178.2361 -65.2101 178.2954 -59.5981 56.9557 -65.5766 56.5299 173.0837 -64.306 175.8061 56.6752 170.8219 50.934 -68.197 53.6844 -66.2034 174.6656 62.5309 -177.4562 -58.3471 -172.3046 -52.2917 66.8174 -55.1989 64.8139 -176.0769 173.1918 -66.7116 53.4652 57.5277 177.6243 -62.1989 -64.1445 55.9521 176.1289 -175.138 -55.6164 65.3284 62.5929 -177.8855 -56.9407 -59.6852 59.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 247.12176099999988 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.660723 0.000000 1.666180 2.611131 0.000000 1.479562 2.548808 2.675563 0.000000 1.869700 2.888755 2.666609 2.904015 0.000000 4.152056 5.403134 4.606229 4.690611 2.532765 0.000000 2.838781 3.214375 4.005925 3.658750 1.540928 3.016858 0.000000 2.722677 4.150524 3.291946 3.179410 1.532756 1.546402 2.561153 0.000000 4.655677 5.581199 5.484442 5.172440 2.936438 1.542340 2.560724 2.516638 0.000000 4.209270 4.713770 5.130731 5.000193 2.506816 2.540713 1.546396 2.948602 1.533043 0.000000 5.267652 6.688305 5.617531 5.499022 3.912838 1.554121 4.453385 2.553951 2.554779 3.920226 0.000000 3.185179 3.465560 4.716969 3.400697 2.578669 3.808480 1.531554 3.189760 3.157995 2.536287 4.955581 0.000000 5.457870 7.017565 5.403224 5.653049 4.423950 2.550104 5.368851 3.008683 3.918045 5.090748 1.535475 5.960015 0.000000 6.632764 7.945164 6.955325 6.964502 5.083037 2.550334 5.370488 3.919283 3.009674 4.430487 1.535614 5.942434 2.503669 0.000000 2.704218 1.440237 3.178554 3.896596 3.250725 5.717457 3.363412 4.730368 5.786404 4.653710 7.154863 4.020362 7.541187 8.244583 0.000000 2.657768 3.318320 1.450442 3.093286 4.046772 5.876826 5.339313 4.491689 6.827548 6.538667 6.706270 5.840577 6.277586 8.108445 4.034193 0.000000 3.309861 2.465255 2.959463 4.610298 3.885088 6.203321 4.410076 5.243951 6.553456 5.526106 7.590118 5.309523 7.722372 8.665007 1.517862 3.610960 0.000000 3.271669 4.315830 2.454605 3.084782 4.597451 5.981363 5.946748 4.566992 7.060912 7.074718 6.487278 6.230218 5.875336 7.961159 5.288718 1.517730 5.070388 0.000000 2.467421 3.249134 2.618120 3.750846 1.120408 2.779174 2.173433 2.167400 3.328633 2.769886 4.211109 3.517613 4.566903 5.220444 3.187249 4.067240 3.447740 4.833448 0.000000 4.463251 5.613666 4.593227 5.265964 2.772514 1.115730 3.379208 2.175926 2.173156 2.784242 2.179928 4.492776 2.784064 2.788328 5.690516 5.907687 5.951576 6.180635 2.548742 0.000000 3.099433 2.900954 4.151597 4.125261 2.174584 3.975202 1.127850 3.510315 3.500658 2.164300 5.476336 2.160900 6.323409 6.320887 2.630086 5.454070 3.763322 6.306125 2.425667 4.116052 0.000000 2.873942 4.452254 2.909107 3.283666 2.188295 2.178369 3.524210 1.111062 3.480534 3.959066 2.770118 4.185027 2.606089 4.198527 5.074957 3.936215 5.309849 3.845613 2.504080 2.501561 4.343761 0.000000 2.901720 4.333760 3.806699 2.829936 2.193785 2.178955 2.859579 1.111893 2.790902 3.369320 2.762291 2.912189 3.324340 4.189964 5.163321 4.820337 5.867137 4.658787 3.105774 3.093109 3.901609 1.777580 0.000000 5.720612 6.605141 6.445111 6.273045 3.942320 2.186229 3.510872 3.486335 1.106425 2.168523 2.792996 4.128861 4.218751 2.633697 6.685418 7.807450 7.391515 8.043526 4.150112 2.511084 4.315156 4.333232 3.801006 0.000000 4.811958 5.753934 5.864902 5.023919 3.358139 2.182401 2.847529 2.795725 1.106798 2.173530 2.777837 2.865378 4.205859 3.334357 6.166988 7.114015 7.091980 7.195706 4.026461 3.093916 3.879132 3.804080 2.611458 1.768301 0.000000 5.012548 5.286163 6.078720 5.706321 3.473351 3.496647 2.183681 3.952024 2.170680 1.105937 4.720276 2.707150 6.018546 5.039103 5.160194 7.463236 6.180592 8.021082 3.785264 3.789869 2.533577 5.005556 4.192457 2.489912 2.490143 0.000000 4.563302 4.984486 5.179546 5.586565 2.798097 2.820071 2.178632 3.376523 2.170477 1.106573 4.248257 3.477232 5.266990 4.597022 4.643769 6.627598 5.277699 7.307900 2.597477 2.605047 2.409090 4.209451 4.064317 2.482543 3.085465 1.766008 0.000000 5.350110 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2.742314 4.272109 3.530716 4.675056 5.296485 3.389805 4.147854 4.731241 4.772291 0.000000 4.519252 5.640056 4.647635 5.446845 2.823571 1.114773 3.465022 2.172029 2.173642 2.846407 2.174175 4.556715 2.826929 2.793201 6.010449 5.902471 7.333844 5.918655 2.623643 0.000000 3.039512 2.753025 4.263865 4.097899 2.169977 4.024664 1.108737 3.525151 3.518325 2.170700 5.522765 2.154698 6.396569 6.408195 3.277514 5.629000 4.765677 6.434616 2.430410 4.217953 0.000000 2.921593 4.533844 2.926678 3.465883 2.171853 2.192745 3.533080 1.104863 3.504370 3.956221 2.834350 4.200946 2.674910 4.257076 5.232439 3.861048 6.268268 3.607524 2.475222 2.474108 4.326662 0.000000 3.009552 4.506849 3.896985 3.028732 2.188736 2.192438 2.886416 1.107905 2.863202 3.414729 2.781831 2.933721 3.292501 4.241414 5.571330 4.813863 6.709582 4.589432 3.093312 3.091724 3.896739 1.777985 0.000000 5.776033 6.594276 6.509315 6.474751 3.935795 2.193036 3.526013 3.506751 1.105536 2.169585 2.845775 4.179761 4.289487 2.718066 7.139583 7.839451 8.621067 7.910656 4.116930 2.483022 4.322429 4.347812 3.879986 0.000000 4.965893 5.895196 6.033425 5.289159 3.398796 2.182360 2.884231 2.855507 1.109499 2.188628 2.776685 2.920904 4.220262 3.341068 6.774815 7.237955 8.189522 7.221429 4.043697 3.087273 3.898163 3.871344 2.729001 1.774876 0.000000 5.036162 5.224675 6.180264 5.821920 3.468352 3.533234 2.183289 3.980162 2.186504 1.107695 4.767145 2.757647 6.089083 5.125386 5.755155 7.589280 7.269082 8.059733 3.757068 3.846874 2.531265 5.011864 4.253119 2.500865 2.502175 0.000000 4.506989 4.815652 5.194502 5.654965 2.762543 2.859196 2.184016 3.370922 2.176670 1.110258 4.308296 3.517937 5.361250 4.701334 5.026167 6.671554 6.542578 7.203564 2.540057 2.673799 2.430389 4.167623 4.081854 2.470884 3.095515 1.780122 0.000000 5.493350 6.942369 6.067147 5.554297 4.221480 2.170876 4.602021 2.815288 2.794864 4.213775 1.112505 4.710201 2.167794 2.168129 7.849731 6.957013 9.085998 6.430955 4.784841 3.078036 5.692264 3.217930 2.565490 3.182256 2.525760 4.877249 4.796623 0.000000 3.631204 4.375649 5.164411 3.527040 2.875257 3.481195 2.217730 2.925216 2.949787 2.896858 4.324152 1.103802 5.342363 5.399240 5.594204 6.194038 6.840605 6.337366 3.910263 4.397183 3.098519 3.914906 2.332090 3.943868 2.367343 3.158212 3.933102 3.872883 0.000000 4.290030 4.329877 5.910384 4.495389 3.544076 4.538175 2.184630 4.185302 3.561091 2.791968 5.640331 1.105654 6.795372 6.472020 5.358436 7.066827 6.666500 7.532045 4.346446 5.225900 2.501200 5.217562 3.917749 4.354670 3.195858 2.511728 3.748151 5.343417 1.785659 0.000000 2.877309 3.015688 4.617803 2.817554 2.897653 4.613644 2.205500 3.672101 4.210759 3.541128 5.720971 1.104492 6.533108 6.886177 4.333100 5.577223 5.447854 6.072828 3.843940 5.297608 2.486142 4.483389 3.304216 5.229972 3.939660 3.765524 4.357661 5.432018 1.779042 1.786783 0.000000 4.948659 6.634948 4.831416 5.052492 4.207650 2.905569 5.316944 2.742310 4.328716 5.366124 2.220001 5.724409 1.103969 3.507082 7.385493 5.374740 8.353031 4.543195 4.518392 3.284030 6.261554 2.163376 2.839690 4.881036 4.472655 6.328914 5.646870 2.496705 5.086909 6.654643 6.118336 0.000000 6.593613 8.218532 6.496221 6.743187 5.558879 3.543998 6.443193 4.064656 4.775450 6.096617 2.195640 6.863325 1.105802 2.701748 8.910437 7.096357 9.968611 6.241363 5.778581 3.805564 7.435322 3.725033 4.172343 4.958092 4.901324 6.948533 6.325202 2.548606 6.136548 7.645735 7.440853 1.780530 0.000000 5.696737 7.209814 5.330137 6.229491 4.582227 2.821859 5.643969 3.327076 4.279864 5.314721 2.202053 6.425770 1.107879 2.849656 7.663684 6.080426 8.718893 5.488706 4.503722 2.609526 6.489636 2.812909 3.892679 4.505865 4.778388 6.298315 5.278561 3.098072 5.954957 7.259348 6.985910 1.789578 1.786648 0.000000 7.048210 8.203007 7.559557 7.501846 5.342351 2.880657 5.329375 4.326478 2.762774 4.213535 2.218812 5.766901 3.508174 1.103785 8.836636 8.695238 10.238118 8.397386 5.564298 3.215369 6.265870 4.858645 4.518998 2.158596 2.907172 4.601921 4.492790 2.505479 5.185975 6.062069 6.748518 4.383304 3.708623 3.886845 0.000000 7.575929 8.968687 7.806861 7.896818 6.077415 3.539405 6.451494 4.766118 4.087521 5.580714 2.195977 6.878370 2.712895 1.105751 9.619366 8.729534 10.902655 8.154216 6.271899 3.788713 7.442125 4.934924 4.916396 3.750595 4.196169 6.157806 5.804396 2.540296 6.173595 7.363872 7.730206 3.709252 2.414893 3.138403 1.781462 0.000000 6.949941 8.170232 7.041424 7.618986 5.284902 2.823175 5.674815 4.257563 3.403302 4.652989 2.200325 6.468245 2.836175 1.107766 8.587014 8.131256 9.909042 7.818401 5.202349 2.579488 6.518240 4.441820 4.785256 2.926438 3.973872 5.314981 4.570248 3.097983 6.022164 6.950440 7.354792 3.880561 3.102461 2.710673 1.789417 1.786592 0.000000 3.580949 2.070090 4.090796 4.803123 4.041357 6.426808 3.971727 5.571119 6.354753 5.057575 7.927788 4.750604 8.389869 8.932043 1.104794 5.094976 2.186564 6.441406 3.785065 6.320138 3.041975 5.893815 6.058385 7.126614 6.843972 5.445507 4.864276 8.233734 5.715530 5.133050 4.402403 8.055661 9.489335 8.246172 8.991306 9.950411 8.851719 0.000000 2.855827 2.146818 2.652998 4.334441 3.319304 5.583630 3.920628 4.672135 5.924918 4.914710 6.996776 4.984609 7.190116 8.050767 1.107357 3.745783 2.185230 5.079725 2.767851 5.316278 3.349194 4.706599 5.349330 6.701944 6.552064 5.624905 4.582826 7.449875 5.724921 5.657214 4.755646 6.831654 8.287822 6.908828 8.312672 9.014078 7.875080 1.803752 0.000000 2.850163 3.419193 2.139319 2.916169 4.547846 6.533683 5.701814 5.059214 7.380972 7.005504 7.382070 6.019440 7.010797 8.831376 3.876157 1.107254 3.644017 2.184995 4.692877 6.657918 5.737243 4.578035 5.200483 8.386211 7.619201 7.866162 7.135950 7.528674 6.251590 7.014104 5.385206 6.142541 7.905662 7.002553 9.356290 9.487504 8.951407 4.947908 3.923364 0.000000 3.625955 4.252682 2.057526 4.233360 4.834503 6.518205 6.190592 5.259002 7.563052 7.243808 7.339647 6.886631 6.762928 8.657824 4.193077 1.103713 3.991523 2.196995 4.593013 6.355941 6.210731 4.549281 5.713335 8.439080 8.021483 8.213962 7.123058 7.732102 7.125834 7.895843 6.474848 6.016869 7.656446 6.479370 9.307201 9.304435 8.570148 5.285159 3.789982 1.803024 0.000000 4.699975 3.432908 4.399782 5.762085 5.714321 8.103945 6.144553 7.065218 8.391407 7.271344 9.488189 6.905134 9.587308 10.595281 2.177524 4.780090 1.106898 6.309544 5.307843 7.868229 5.386827 7.021869 7.591722 9.188770 8.930010 7.820430 6.974771 9.873866 7.740223 7.453946 6.381857 9.106932 10.665891 9.302394 10.853683 11.542238 10.423359 2.517044 2.557098 4.516167 4.528760 0.000000 3.601825 2.791599 3.122446 4.422734 5.025114 7.419281 5.768003 6.164213 7.927716 7.051157 8.649222 6.370397 8.576392 9.914693 2.183522 3.154208 1.103616 4.668757 4.810126 7.314429 5.282232 5.965735 6.567963 8.838617 8.359555 7.745620 6.926088 8.950766 7.021955 7.119433 5.742456 7.942877 9.609239 8.382787 10.279502 10.769217 9.851751 3.105265 2.513222 2.751886 3.030461 1.792877 0.000000 4.136510 2.674660 4.362777 4.797142 5.489145 8.038151 5.768948 6.823848 8.223157 7.130028 9.377065 6.137388 9.560920 10.610171 2.174132 4.618842 1.103334 6.058113 5.436977 8.050482 5.070840 6.893402 7.098320 9.141417 8.549547 7.597966 7.107773 9.562879 6.955853 6.666109 5.390390 8.965790 10.617020 9.480887 10.804574 11.527847 10.625161 2.544151 3.098023 4.007478 4.729428 1.793508 1.791039 0.000000 4.495190 5.664726 3.446854 4.252885 5.710102 6.865708 7.119234 5.532681 8.074990 8.162163 7.217883 7.429711 6.361948 8.652839 6.158858 2.174269 6.061056 1.106724 5.854194 6.985947 7.465221 4.673340 5.604204 8.996919 8.275287 9.149608 8.304430 7.370977 7.316267 8.519506 6.987606 5.374637 7.005403 6.351172 9.402250 9.050838 8.791595 7.241517 5.908527 2.542477 2.539315 6.803984 5.094868 6.528207 0.000000 3.937697 5.361428 2.720965 4.119237 4.610703 5.374599 6.133008 4.227163 6.711957 6.930412 5.697565 6.685524 4.780234 7.052579 5.790510 2.180855 6.081728 1.104285 4.619318 5.372006 6.589150 3.222267 4.527502 7.538770 7.043296 7.985871 6.977746 6.025284 6.527816 7.782857 6.496260 3.900863 5.493999 4.635452 7.855720 7.476164 7.096710 6.809559 5.284903 3.103273 2.549072 6.771082 5.271331 6.745367 1.791263 0.000000 3.253714 4.727110 2.790381 2.771105 4.337920 5.437287 5.664970 4.020749 6.545838 6.711206 5.803145 5.816269 5.177966 7.312931 5.557327 2.174021 5.840030 1.103268 4.740955 5.764644 6.161889 3.311577 3.910549 7.519168 6.624153 7.656493 7.017294 5.815825 5.596414 6.912575 5.433062 4.149742 5.890089 5.389210 7.960932 7.753411 7.597173 6.544974 5.376565 2.507270 3.105338 6.740957 5.093243 6.239433 1.793291 1.800196 0.000000 0.5205529 0.2288536 0.1827615 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= 239 240 241 241 241 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 14535 NPrTT= 70589 LenC2= 13107 LenP2D= 40356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1115.99397627300 -1115.96818935718 0.025786915824 -1116.40193255988 -0.433743202699 -1114.50570198897 1.896230570905 -1116.50217236077 -1.996470371802 -1116.66445431506 -0.162281954289 -1116.66476722963 -0.000312914571 -1116.66579928959 -0.001032059959 -1116.66585576433 -0.000056474734 -1116.66586307212 -0.000007307797 -1116.66564047956 0.000222592562 -1116.66564160432 -0.000001124763 -1116.66564129363 0.000000310695 -1116.66564247820 -0.000001184572 -1116.66564251463 -0.000000036431 -1116.66564251545 -0.000000000819 -1116.66564251556 -0.000000000106 -1116.66564251556 -0.000000000006 -1116.66564252 18 1.112724189288e+03 -6.046875649382e+03 2.103184015115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 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. 3.78415425e-01 3.64083094e-01 -1.48306291e+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 42 43 44 45 46 47 15 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028339650 0.038000312 -0.086739455 -0.016753666 0.017159272 0.014079800 0.003835726 -0.014150392 -0.019670088 0.009630558 -0.041490812 0.113503453 -0.001635115 0.000292310 -0.003221994 0.003833030 -0.001110968 0.006202883 -0.002443641 0.015814301 -0.006803464 0.008493284 -0.008449934 -0.001574044 0.003773006 0.001997720 -0.003749061 0.000489278 0.005157754 -0.002916799 -0.000477355 -0.000907754 -0.001057801 -0.001648958 -0.001957793 0.008049576 -0.001411164 -0.003069996 0.004947592 0.003386315 0.001653187 0.003867641 -0.013352542 0.021804381 -0.003918587 -0.012766009 -0.013642869 -0.014183585 -0.002416154 -0.005384009 -0.010007044 0.002577483 -0.004215367 0.013664887 -0.003368823 -0.001323175 0.008986798 0.000678782 -0.000432328 0.001189776 0.011010830 -0.005757896 0.006084786 -0.002999600 0.005471951 0.000599355 -0.001572585 0.000421162 -0.002531567 -0.001643753 0.001078868 -0.000401210 0.000136996 -0.001456456 0.001629235 -0.001209789 0.001513963 0.001026912 0.000152466 -0.001544633 -0.002561328 -0.001267232 0.000729176 -0.003673076 0.001659224 -0.002391390 0.002384888 0.003298213 0.006405576 -0.001125250 -0.004772150 -0.001780652 0.000661499 -0.003404151 -0.003023224 0.002646725 0.005158630 -0.004226826 0.001758221 -0.000997104 0.000898219 -0.008061135 0.003469675 0.004266073 0.001499579 0.004223861 -0.005038736 0.001897198 -0.002236493 -0.000207484 -0.007822504 0.003206990 0.000600588 -0.008627736 -0.007180201 -0.000680021 -0.003514647 -0.001266997 -0.000690232 0.001336011 -0.005034770 -0.002590134 0.005828267 -0.001568781 0.006404884 -0.003822509 0.002559288 0.000337576 0.000518192 -0.003824970 0.000220413 0.002772564 -0.006276384 -0.004966972 -0.001374315 0.002920588 -0.001908308 -0.005273571 -0.001305487 0.002170673 -0.002505069 0.113503453 0.014418174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.70107199856 -1116.70108303394 -0.000011035382 -1116.70108289133 0.000000142611 -1116.70108309706 -0.000000205724 -1116.70108311675 -0.000000019694 -1116.70108312249 -0.000000005743 -1116.70108312320 -0.000000000711 -1116.70108312321 -0.000000000010 -1116.70108312 8 1.111505130913e+03 -5.940069582158e+03 2.050723117075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 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 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 -76.471796 -18.778128 -18.772844 -18.726294 -9.953938 -9.951319 -9.926225 -9.909919 -9.901295 -9.901159 -9.896974 -9.894079 -9.889729 -9.888948 -9.883821 -9.879947 -9.879233 -9.875346 -6.442824 -4.660310 -4.659384 -4.656682 -0.945496 -0.910452 -0.859620 -0.769868 -0.725740 -0.692891 -0.680996 -0.675212 -0.669506 -0.616329 -0.609986 -0.583886 -0.562755 -0.552560 -0.547116 -0.509886 -0.494442 -0.478282 -0.450185 -0.441291 -0.425963 -0.415102 -0.409855 -0.401949 -0.392852 -0.387333 -0.378049 -0.373409 -0.370434 -0.368227 -0.352925 -0.343031 -0.342680 -0.338497 -0.337590 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0.687591 0.713310 0.745706 0.782924 0.783572 0.790628 0.799507 0.828307 0.834519 0.846626 0.880602 0.885348 0.889823 0.899691 0.914402 0.924976 0.936552 0.959417 0.971009 0.974833 1.002147 1.013299 1.017673 1.029305 1.044100 1.048179 1.057115 1.062353 1.066482 1.080607 1.087491 1.095732 1.102583 1.104514 1.122829 1.127419 1.133018 1.142441 1.151527 1.163579 1.165860 1.172129 1.192357 1.205747 1.228825 1.245378 1.269726 1.281944 1.302017 1.327907 1.335668 1.374894 1.414220 1.494525 1.541597 1.558536 1.613420 1.773288 4.721083 4.794929 4.829786 6.362434 22.467566 22.476165 22.491030 22.553416 22.612946 22.615804 22.622809 22.633684 22.647135 22.658811 22.676632 22.690355 22.702834 22.725399 41.462590 41.524798 41.566398 166.740180 106.132625 29.118113 29.117895 29.118765 15.960634 15.960710 15.955925 15.959112 15.959277 15.959283 15.956421 15.957582 15.956699 15.957338 15.956679 15.956810 15.956864 15.956498 15.606593 14.672369 14.669952 14.674894 2.475691 2.644319 2.806763 1.313293 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1.544445 2.059262 1.903427 2.075216 1.805870 2.036210 1.771946 2.042634 2.053665 2.436929 2.302953 1.987717 2.262066 2.274965 2.274598 2.227256 2.094005 2.242232 2.105764 2.328028 2.290864 2.237274 2.023160 2.089822 2.070303 2.401186 2.090735 2.224079 2.387953 2.025723 2.075276 2.301803 2.548442 2.616787 2.619750 2.414724 2.709727 2.671095 2.805196 2.723385 2.796100 2.874259 2.903894 2.810264 2.933184 2.923317 2.974060 2.999700 2.995681 2.981033 2.985221 2.936782 2.894060 3.064500 2.713762 2.710102 2.892236 2.943048 2.718140 2.638073 2.648844 2.721535 2.654047 2.678280 2.789472 2.706014 2.690448 2.697600 2.800183 2.773242 2.759534 2.803009 2.755492 2.713448 2.814951 2.747152 2.718360 2.719720 2.731853 2.751702 2.839486 3.040818 3.015844 4.527328 3.433472 5.020710 5.280470 11.502084 11.502231 11.485849 25.506498 57.419949 57.405214 57.406558 57.415869 57.398921 57.409561 57.389907 57.381617 57.399676 57.393064 57.370642 57.378577 57.390628 57.391133 105.850589 105.846643 105.842665 431.560000 1.111505130913D+03 PT11771.200S 2018-03-20T17:02:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P O O O 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 H H H H H H H H H H H H H H H H 1.337686 -0.491455 -0.529977 -0.630314 -0.611736 0.038890 0.025835 -0.467382 -0.480722 -0.473796 -0.041947 -0.762558 -0.753186 -0.755909 -0.251373 -0.238302 -0.671952 -0.686785 0.291035 0.193971 0.177678 0.234541 0.237135 0.210625 0.213782 0.206069 0.204176 0.202365 0.232152 0.215273 0.261095 0.230213 0.216523 0.210510 0.227265 0.216615 0.210765 0.225189 0.191379 0.216281 0.213101 0.214177 0.255275 0.224656 0.210943 0.219503 0.282689 0.00000 -9.95132 -9.92623 -9.90992 -9.90129 -9.90116 -9.89697 -9.89408 -9.88973 -9.88895 -9.88382 -9.87995 -9.87923 -9.87535 -6.44282 -4.66031 -4.65938 -4.65668 -0.94550 -0.91045 -0.85962 -0.76987 -0.72574 -0.69289 -0.68100 -0.67521 -0.66951 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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 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 -76.47180 -18.77813 -18.77284 -18.72629 -9.95394 -9.95132 -9.92623 -9.90992 -9.90129 -9.90116 -9.89697 -9.89408 -9.88973 -9.88895 -9.88382 -9.87995 -9.87923 -9.87535 -6.44282 -4.66031 -4.65938 -4.65668 -0.94550 -0.91045 -0.85962 -0.76987 -0.72574 -0.69289 -0.68100 -0.67521 -0.66951 -0.61633 -0.60999 -0.58389 -0.56276 -0.55256 -0.54712 -0.50989 -0.49444 -0.47828 -0.45018 -0.44129 -0.42596 -0.41510 -0.40986 -0.40195 -0.39285 -0.38733 -0.37805 -0.37341 -0.37043 -0.36823 -0.35292 -0.34303 -0.34268 -0.33850 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0.25406 0.50708 0.28417 0.50888 0.27306 0.50612 0.23385 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 42 43 44 45 46 47 P O O O 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 H H H H H H H H H H H H H H H H 1.262071 -0.505288 -0.530031 -0.624261 -0.615887 0.032034 0.002419 -0.443469 -0.482521 -0.448277 -0.044772 -0.746630 -0.741281 -0.738996 -0.230401 -0.240662 -0.655135 -0.659279 0.286446 0.188948 0.221802 0.235412 0.235682 0.212472 0.207402 0.203438 0.198980 0.200607 0.221962 0.208328 0.262294 0.231375 0.211065 0.206096 0.226201 0.211620 0.205934 0.217521 0.212624 0.223724 0.217512 0.205133 0.232870 0.238068 0.208750 0.218063 0.260036 0.00000 3.83227167e-01 4.22397028e-02 -1.55197186e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9741 0.1074 -3.9447 4.0646 -113.1760 -114.8911 -127.7309 2.7221 10.5300 -3.0542 5.4233 3.7082 -9.1315 2.7221 10.5300 -3.0542 -15.4693 -16.9343 -0.9409 -6.7492 -15.7472 -16.8160 20.6385 2.5723 2.8918 9.5143 -5447.8197 -2305.4628 -733.7429 227.0720 79.4195 249.6380 -18.5538 24.1082 -6.6114 -1241.3999 -1063.2472 -504.1441 -39.8303 21.2065 54.5117 0 -1116.7010831 8.832E-9 1.158E-5 4.0320888,2.7569832,-6.789072,2.0238163,7.8288281,-2.2707141 C01 [X(C14H29O3P1)] 0.3832272 0.0422397 -1.5519719 @ -0.000008182 0.000035342 0.000038557 0.000047855 0.000002688 -0.000013271 -0.000042110 -0.000006987 -0.000023914 -0.000013902 -0.000003963 -0.000016460 -0.000012792 -0.000033627 -0.000000049 0.000000717 0.000015728 -0.000005454 0.000004636 0.000018029 0.000002859 -0.000021020 0.000021768 -0.000006521 -0.000009443 0.000000722 -0.000005865 -0.000007421 0.000001188 -0.000002736 0.000019258 -0.000013199 -0.000002245 0.000000909 0.000003514 -0.000015601 0.000010257 0.000008940 0.000003320 -0.000004811 0.000000354 0.000001078 -0.000028989 -0.000025330 0.000002227 0.000018033 -0.000017907 0.000029445 0.000016779 -0.000006097 0.000008405 0.000009724 0.000009073 -0.000009053 0.000002811 -0.000001326 -0.000002654 -0.000001091 -0.000000664 0.000000843 -0.000010984 -0.000004788 -0.000008782 0.000003590 0.000001450 0.000005307 0.000005813 0.000002145 -0.000002704 -0.000003339 0.000004941 -0.000005481 -0.000000374 0.000006975 -0.000006171 -0.000007507 0.000004480 -0.000009503 -0.000002864 0.000000643 -0.000005764 0.000002493 0.000007023 -0.000002160 -0.000000364 0.000006518 -0.000001122 -0.000003796 0.000002168 -0.000006060 -0.000002410 0.000004978 -0.000002856 0.000007136 0.000003010 0.000006324 0.000002161 0.000003197 0.000003163 0.000002313 0.000001521 0.000008302 -0.000000779 0.000003659 -0.000000864 0.000002758 0.000008284 -0.000001643 0.000001083 0.000004697 0.000002777 -0.000002228 -0.000002504 0.000002556 0.000010532 -0.000009513 0.000000552 0.000009352 -0.000003991 0.000000875 0.000005287 -0.000009953 0.000000747 -0.000000273 -0.000012847 0.000000151 -0.000006892 -0.000015134 -0.000000146 -0.000005696 -0.000009201 -0.000003275 0.000003933 0.000004456 0.000017627 0.000002828 -0.000004982 0.000012101 0.000007011 -0.000005476 0.000013139 247.12176099999988 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000277405 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H29O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.12176099999988 0 1 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000277405-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277405 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 31 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000106 0.071263 0.025224 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.148565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.1402522427 246 560 246 76 76 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 47 47 47 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 0 0 0 0 0 0 247.12176099999988 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749600 0.000000 1.753083 2.778629 0.000000 1.592219 2.746749 2.817361 0.000000 1.884130 2.910006 2.783733 3.001419 0.000000 4.235544 5.473854 4.694428 4.892396 2.565167 0.000000 2.861895 3.203014 4.146235 3.732208 1.554059 3.068063 0.000000 2.812696 4.264966 3.385093 3.375458 1.547782 1.555007 2.596250 0.000000 4.736011 5.620026 5.587738 5.376419 2.947089 1.553154 2.587499 2.545539 0.000000 4.223678 4.653055 5.218397 5.117634 2.497622 2.580913 1.553815 2.969635 1.546974 0.000000 5.384765 6.811754 5.714333 5.733671 3.954825 1.563644 4.502350 2.577257 2.585929 3.970875 0.000000 3.279848 3.618125 4.898843 3.480574 2.599591 3.839612 1.547689 3.219413 3.203215 2.578493 4.969840 0.000000 5.568080 7.161114 5.481358 5.854698 4.486304 2.587218 5.437267 3.026482 3.968503 5.166759 1.550061 5.969603 0.000000 6.754777 8.052132 7.046983 7.216063 5.144353 2.579266 5.452296 3.958147 3.063863 4.517610 1.549683 5.997755 2.528940 0.000000 2.829476 1.489062 3.092456 4.085340 3.641253 6.110229 3.977704 5.080711 6.291285 5.181319 7.534642 4.760728 7.818195 8.653358 0.000000 2.787514 3.686688 1.492814 3.178482 4.153985 5.891413 5.498989 4.507248 6.895200 6.637356 6.687646 6.027162 6.197372 8.091109 4.006831 0.000000 3.746919 2.471885 3.643798 4.697352 4.964399 7.442249 5.431238 6.287218 7.745025 6.692966 8.788853 6.052298 8.900055 9.981243 1.530640 4.021734 0.000000 3.525788 4.840734 2.490777 3.457359 4.619952 5.795718 6.054088 4.450783 6.986925 7.062591 6.241995 6.436393 5.496989 7.684792 5.388683 1.531017 5.526324 0.000000 2.398670 3.132660 2.668633 3.804270 1.109649 2.821465 2.177340 2.173787 3.321298 2.742314 4.272109 3.530717 4.675056 5.296485 3.389805 4.147854 4.731241 4.772290 0.000000 4.519253 5.640057 4.647635 5.446844 2.823570 1.114772 3.465022 2.172029 2.173642 2.846407 2.174175 4.556715 2.826929 2.793201 6.010449 5.902470 7.333844 5.918655 2.623643 0.000000 3.039512 2.753025 4.263864 4.097898 2.169976 4.024664 1.108737 3.525150 3.518324 2.170700 5.522764 2.154698 6.396568 6.408195 3.277514 5.628999 4.765677 6.434616 2.430409 4.217952 0.000000 2.921594 4.533845 2.926679 3.465883 2.171853 2.192745 3.533080 1.104863 3.504370 3.956221 2.834350 4.200946 2.674910 4.257076 5.232439 3.861048 6.268269 3.607524 2.475223 2.474107 4.326661 0.000000 3.009552 4.506849 3.896985 3.028732 2.188736 2.192438 2.886416 1.107905 2.863202 3.414728 2.781830 2.933720 3.292501 4.241414 5.571331 4.813864 6.709583 4.589433 3.093313 3.091724 3.896738 1.777985 0.000000 5.776034 6.594277 6.509315 6.474751 3.935795 2.193037 3.526014 3.506751 1.105536 2.169586 2.845776 4.179762 4.289488 2.718066 7.139584 7.839451 8.621068 7.910656 4.116930 2.483022 4.322429 4.347812 3.879986 0.000000 4.965894 5.895196 6.033425 5.289158 3.398795 2.182360 2.884231 2.855507 1.109499 2.188628 2.776686 2.920904 4.220262 3.341068 6.774815 7.237954 8.189522 7.221429 4.043697 3.087273 3.898163 3.871344 2.729000 1.774876 0.000000 5.036163 5.224676 6.180265 5.821920 3.468352 3.533234 2.183290 3.980162 2.186504 1.107695 4.767145 2.757648 6.089084 5.125386 5.755156 7.589280 7.269083 8.059733 3.757069 3.846875 2.531265 5.011864 4.253119 2.500866 2.502175 0.000000 4.506990 4.815653 5.194502 5.654965 2.762542 2.859197 2.184016 3.370922 2.176669 1.110257 4.308297 3.517937 5.361250 4.701334 5.026168 6.671554 6.542579 7.203564 2.540057 2.673800 2.430389 4.167624 4.081854 2.470884 3.095514 1.780122 0.000000 5.493350 6.942369 6.067148 5.554297 4.221479 2.170876 4.602021 2.815289 2.794865 4.213775 1.112505 4.710202 2.167794 2.168128 7.849732 6.957013 9.085998 6.430956 4.784841 3.078035 5.692263 3.217930 2.565491 3.182257 2.525760 4.877249 4.796623 0.000000 3.631203 4.375649 5.164410 3.527040 2.875257 3.481195 2.217729 2.925216 2.949787 2.896857 4.324152 1.103802 5.342363 5.399241 5.594204 6.194038 6.840605 6.337366 3.910262 4.397183 3.098519 3.914906 2.332090 3.943868 2.367343 3.158212 3.933102 3.872883 0.000000 4.290030 4.329877 5.910385 4.495389 3.544076 4.538175 2.184630 4.185302 3.561091 2.791968 5.640331 1.105655 6.795372 6.472020 5.358437 7.066827 6.666501 7.532045 4.346446 5.225900 2.501200 5.217562 3.917749 4.354670 3.195858 2.511728 3.748151 5.343417 1.785659 0.000000 2.877309 3.015688 4.617803 2.817554 2.897653 4.613644 2.205499 3.672101 4.210759 3.541128 5.720971 1.104491 6.533108 6.886177 4.333100 5.577222 5.447854 6.072828 3.843940 5.297608 2.486142 4.483390 3.304216 5.229972 3.939660 3.765524 4.357660 5.432018 1.779042 1.786783 0.000000 4.948659 6.634947 4.831416 5.052493 4.207650 2.905568 5.316944 2.742310 4.328716 5.366124 2.220000 5.724409 1.103969 3.507082 7.385493 5.374740 8.353031 4.543195 4.518392 3.284029 6.261553 2.163375 2.839691 4.881036 4.472655 6.328914 5.646870 2.496705 5.086909 6.654644 6.118336 0.000000 6.593613 8.218533 6.496222 6.743188 5.558880 3.543998 6.443193 4.064657 4.775450 6.096617 2.195640 6.863325 1.105802 2.701748 8.910437 7.096358 9.968612 6.241364 5.778581 3.805563 7.435322 3.725033 4.172344 4.958092 4.901324 6.948533 6.325203 2.548607 6.136548 7.645736 7.440854 1.780531 0.000000 5.696737 7.209814 5.330137 6.229491 4.582227 2.821859 5.643969 3.327076 4.279864 5.314721 2.202053 6.425770 1.107879 2.849656 7.663683 6.080426 8.718894 5.488706 4.503721 2.609526 6.489636 2.812909 3.892680 4.505865 4.778387 6.298315 5.278561 3.098072 5.954957 7.259348 6.985910 1.789577 1.786648 0.000000 7.048211 8.203007 7.559557 7.501846 5.342351 2.880657 5.329375 4.326478 2.762774 4.213535 2.218813 5.766902 3.508175 1.103785 8.836636 8.695238 10.238118 8.397386 5.564298 3.215369 6.265869 4.858645 4.518998 2.158595 2.907172 4.601920 4.492790 2.505479 5.185975 6.062069 6.748518 4.383304 3.708623 3.886845 0.000000 7.575930 8.968687 7.806862 7.896818 6.077415 3.539405 6.451494 4.766118 4.087522 5.580714 2.195977 6.878370 2.712895 1.105751 9.619366 8.729534 10.902655 8.154216 6.271899 3.788713 7.442124 4.934924 4.916397 3.750595 4.196169 6.157806 5.804396 2.540296 6.173595 7.363872 7.730206 3.709252 2.414893 3.138403 1.781462 0.000000 6.949942 8.170232 7.041423 7.618986 5.284902 2.823175 5.674815 4.257563 3.403302 4.652988 2.200326 6.468246 2.836175 1.107767 8.587013 8.131255 9.909042 7.818400 5.202349 2.579488 6.518239 4.441820 4.785256 2.926438 3.973872 5.314981 4.570248 3.097983 6.022164 6.950440 7.354792 3.880561 3.102461 2.710672 1.789417 1.786592 0.000000 3.580950 2.070091 4.090796 4.803123 4.041358 6.426808 3.971727 5.571119 6.354753 5.057575 7.927788 4.750604 8.389869 8.932044 1.104795 5.094976 2.186564 6.441406 3.785065 6.320138 3.041975 5.893815 6.058385 7.126614 6.843972 5.445508 4.864276 8.233734 5.715529 5.133050 4.402403 8.055661 9.489335 8.246172 8.991306 9.950411 8.851718 0.000000 2.855828 2.146819 2.652998 4.334441 3.319304 5.583630 3.920628 4.672135 5.924918 4.914710 6.996775 4.984609 7.190115 8.050767 1.107357 3.745783 2.185230 5.079725 2.767851 5.316277 3.349194 4.706599 5.349330 6.701944 6.552064 5.624905 4.582826 7.449875 5.724920 5.657214 4.755646 6.831654 8.287822 6.908828 8.312672 9.014078 7.875079 1.803752 0.000000 2.850162 3.419192 2.139319 2.916168 4.547847 6.533683 5.701813 5.059214 7.380972 7.005504 7.382070 6.019440 7.010797 8.831376 3.876157 1.107254 3.644017 2.184996 4.692877 6.657918 5.737243 4.578036 5.200483 8.386211 7.619201 7.866163 7.135950 7.528674 6.251589 7.014104 5.385206 6.142542 7.905663 7.002554 9.356290 9.487504 8.951407 4.947908 3.923364 0.000000 3.625955 4.252681 2.057526 4.233360 4.834504 6.518204 6.190592 5.259002 7.563052 7.243808 7.339646 6.886631 6.762928 8.657824 4.193076 1.103714 3.991523 2.196995 4.593013 6.355941 6.210730 4.549281 5.713336 8.439081 8.021483 8.213962 7.123059 7.732102 7.125834 7.895843 6.474848 6.016869 7.656447 6.479370 9.307201 9.304436 8.570147 5.285159 3.789981 1.803024 0.000000 4.699975 3.432909 4.399782 5.762085 5.714321 8.103945 6.144553 7.065218 8.391406 7.271344 9.488189 6.905134 9.587308 10.595281 2.177524 4.780090 1.106898 6.309543 5.307843 7.868229 5.386828 7.021869 7.591723 9.188770 8.930010 7.820431 6.974771 9.873866 7.740223 7.453946 6.381857 9.106932 10.665891 9.302394 10.853682 11.542238 10.423358 2.517045 2.557099 4.516166 4.528760 0.000000 3.601825 2.791599 3.122446 4.422735 5.025114 7.419281 5.768003 6.164214 7.927716 7.051157 8.649222 6.370397 8.576392 9.914693 2.183522 3.154209 1.103616 4.668757 4.810127 7.314430 5.282232 5.965736 6.567964 8.838618 8.359555 7.745621 6.926088 8.950766 7.021955 7.119434 5.742457 7.942877 9.609240 8.382787 10.279502 10.769217 9.851751 3.105265 2.513222 2.751887 3.030461 1.792877 0.000000 4.136510 2.674660 4.362777 4.797142 5.489146 8.038152 5.768948 6.823848 8.223157 7.130027 9.377065 6.137388 9.560920 10.610172 2.174133 4.618842 1.103334 6.058113 5.436977 8.050482 5.070840 6.893402 7.098320 9.141418 8.549547 7.597966 7.107773 9.562879 6.955852 6.666109 5.390390 8.965790 10.617021 9.480887 10.804574 11.527847 10.625160 2.544151 3.098024 4.007478 4.729428 1.793509 1.791039 0.000000 4.495190 5.664726 3.446855 4.252885 5.710102 6.865707 7.119233 5.532681 8.074990 8.162162 7.217883 7.429711 6.361947 8.652838 6.158858 2.174269 6.061057 1.106724 5.854194 6.985946 7.465221 4.673340 5.604204 8.996919 8.275287 9.149609 8.304431 7.370977 7.316266 8.519506 6.987606 5.374637 7.005403 6.351172 9.402249 9.050838 8.791594 7.241518 5.908528 2.542478 2.539316 6.803984 5.094869 6.528207 0.000000 3.937697 5.361428 2.720966 4.119237 4.610704 5.374598 6.133007 4.227163 6.711957 6.930411 5.697564 6.685524 4.780233 7.052579 5.790510 2.180855 6.081729 1.104285 4.619317 5.372005 6.589150 3.222267 4.527502 7.538770 7.043295 7.985872 6.977747 6.025284 6.527816 7.782857 6.496260 3.900863 5.494000 4.635452 7.855720 7.476164 7.096709 6.809559 5.284902 3.103273 2.549072 6.771081 5.271331 6.745367 1.791263 0.000000 3.253713 4.727109 2.790381 2.771105 4.337920 5.437286 5.664969 4.020749 6.545838 6.711205 5.803144 5.816268 5.177966 7.312931 5.557327 2.174021 5.840030 1.103269 4.740954 5.764644 6.161888 3.311577 3.910549 7.519168 6.624152 7.656493 7.017294 5.815825 5.596414 6.912575 5.433062 4.149742 5.890090 5.389210 7.960931 7.753411 7.597172 6.544974 5.376565 2.507271 3.105339 6.740957 5.093244 6.239433 1.793291 1.800196 0.000000 C14H29O3P 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 0 0 0 0 0 0 247.12176099999988 AuxInfo=1/0/N:17,18,13,14,12,15,16,10,9,8,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(16,17)/CRV:15.1,18.4/rA:47P4OOO1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5s6;s6;s7s9;s6;s7;s11;s11;s2;s3;s15;s16;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5205529 0.2288536 0.1827615 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= 14535 NPrTT= 70589 LenC2= 13107 LenP2D= 40356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1116.02687111244 -1115.75792687905 0.268944233392 -1116.20085325772 -0.442926378668 -1115.04513097659 1.155722281128 -1116.66413556754 -1.619004590942 -1116.69247019457 -0.028334627031 -1116.70026419768 -0.007794003118 -1116.70104527721 -0.000781079529 -1116.70114429447 -0.000099017254 -1116.70115484742 -0.000010552955 -1116.70101570587 0.000139141554 -1116.70101568877 0.000000017097 -1116.70101563214 0.000000056627 -1116.70101749322 -0.000001861074 -1116.70101765027 -0.000000157056 -1116.70101765376 -0.000000003490 -1116.70101765397 -0.000000000205 -1116.70101765403 -0.000000000061 -1116.70101765401 0.000000000017 -1116.70101765 19 1.111505518657e+03 -5.940070499766e+03 2.050723711213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203560 IEndB= 203560 NGot= 402653184 MDV= 402527027 LenX= 402527027 LenY= 402466070 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652464 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= 810000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.87D+02 4.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.78D+01 2.43D+00. 141 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 7.62D-02 5.88D-02. 141 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.14D-05 5.27D-04. 62 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-09 3.45D-06. 5 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.24D-14 2.33D-08. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.37D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 632 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.233 -0.246 189.006 -3.254 2.573 153.011 289.984 -1.461 293.500 -4.552 7.404 307.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6207.900S 2018-03-20T17:28:19.000+01:00 -76.47178 -18.77809 -18.77280 -18.72631 -9.95393 -9.95131 -9.92622 -9.90991 -9.90130 -9.90116 -9.89698 -9.89409 -9.88973 -9.88895 -9.88380 -9.87995 -9.87923 -9.87534 -6.44281 -4.66029 -4.65937 -4.65667 -0.94548 -0.91044 -0.85962 -0.76987 -0.72574 -0.69289 -0.68100 -0.67520 -0.66951 -0.61633 -0.60999 -0.58388 -0.56275 -0.55256 -0.54711 -0.50988 -0.49444 -0.47828 -0.45018 -0.44129 -0.42595 -0.41509 -0.40985 -0.40195 -0.39285 -0.38733 -0.37805 -0.37340 -0.37043 -0.36822 -0.35292 -0.34303 -0.34268 -0.33850 -0.33759 -0.33381 -0.32961 -0.32430 -0.31731 -0.31554 -0.30422 -0.30121 -0.29360 -0.29109 -0.28703 -0.27984 -0.27700 -0.27031 -0.26046 -0.25569 -0.24176 -0.23261 -0.22297 -0.21655 -0.02450 0.01017 0.03846 0.06276 0.07323 0.08005 0.08258 0.09069 0.09633 0.09929 0.10207 0.10674 0.11047 0.12052 0.12670 0.12830 0.13280 0.13690 0.14140 0.14396 0.14992 0.15357 0.15420 0.15619 0.16333 0.16434 0.16743 0.17485 0.17800 0.18077 0.18273 0.18497 0.18780 0.19360 0.19581 0.19854 0.20058 0.20182 0.20345 0.21092 0.21461 0.22002 0.22885 0.23760 0.23891 0.24999 0.25665 0.26522 0.27343 0.27874 0.28488 0.29318 0.29750 0.30047 0.31041 0.31291 0.31858 0.31932 0.32660 0.32880 0.33971 0.34987 0.35775 0.36180 0.36682 0.37102 0.37848 0.38558 0.38649 0.40756 0.42164 0.42963 0.43833 0.46590 0.46883 0.47211 0.48489 0.49320 0.49454 0.50668 0.51165 0.52179 0.53016 0.54376 0.55716 0.57553 0.58735 0.61180 0.63743 0.67309 0.68760 0.71328 0.74575 0.78296 0.78360 0.79063 0.79950 0.82830 0.83451 0.84664 0.88062 0.88538 0.88984 0.89967 0.91439 0.92498 0.93656 0.95942 0.97100 0.97483 1.00215 1.01329 1.01767 1.02929 1.04409 1.04817 1.05711 1.06236 1.06650 1.08062 1.08750 1.09574 1.10258 1.10452 1.12283 1.12743 1.13302 1.14245 1.15153 1.16358 1.16586 1.17213 1.19234 1.20575 1.22882 1.24538 1.26972 1.28195 1.30202 1.32792 1.33566 1.37490 1.41425 1.49454 1.54159 1.55853 1.61341 1.77329 4.72111 4.79494 4.82979 6.36245 22.46757 22.47618 22.49104 22.55342 22.61295 22.61580 22.62281 22.63369 22.64713 22.65881 22.67663 22.69035 22.70284 22.72540 41.46263 41.52481 41.56641 166.74020 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 42 43 44 45 46 47 P O O O 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 H H H H H H H H H H H H H H H H 1.261896 -0.505485 -0.530168 -0.624186 -0.615419 0.032418 0.002806 -0.443893 -0.482590 -0.448763 -0.044651 -0.746613 -0.741255 -0.739219 -0.230009 -0.240549 -0.655277 -0.659083 0.286345 0.188862 0.221724 0.235431 0.235743 0.212483 0.207414 0.203514 0.199093 0.200566 0.221957 0.208293 0.262243 0.231351 0.211049 0.206072 0.226250 0.211688 0.205993 0.217481 0.212518 0.223678 0.217477 0.205147 0.232870 0.238093 0.208696 0.218016 0.259996 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 P O O O C C C C C C C C C C C C C C 1.261896 -0.505485 -0.530168 -0.624186 -0.329074 0.221280 0.224529 0.027281 -0.062693 -0.046155 0.155915 -0.054120 -0.092783 -0.095289 0.199989 0.200605 0.020832 0.027625 0.00000 -3.64475646e-01 -7.57371254e-02 -1.55530723e+00 2.11232882e+02 -2.45598732e-01 1.89006481e+02 -3.25392304e+00 2.57297406e+00 1.53011483e+02 -29.9208 -15.0842 -10.1332 -0.0010 -0.0008 0.0003 3.1008 13.8149 15.9297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.6446 -11.0621 15.0630 28.5587 37.9049 60.5144 73.1810 81.1353 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