Gaussian 09 GINC-KIMIK2064 CBGUSER 000156037 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19279.inp" -scrdir="/scratch/" chk=000156037.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156037 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 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 6 13 16 15 17 15 16 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 42 23 43 44 1.3611 1.4231 1.361 1.3634 1.4311 1.2235 1.2212 1.5281 1.5172 1.5071 1.5516 1.5394 1.0947 1.5366 1.5428 1.0949 1.5418 1.5038 1.1002 1.5362 1.095 1.096 1.096 1.095 1.5371 1.0971 1.0932 1.0992 1.0939 1.0893 1.0939 1.4847 1.0942 1.0942 1.0932 1.38 1.3799 1.3948 1.086 1.3948 1.0859 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 1 1 1 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 15 7 7 7 11 11 27 8 8 8 10 10 29 8 8 8 13 13 31 2 2 2 9 9 12 6 6 6 34 34 35 3 3 4 2 2 5 3 3 3 37 37 38 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 7 8 14 8 14 14 9 10 24 10 24 24 11 12 25 12 25 25 13 15 26 15 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 9 12 33 12 33 33 34 35 36 35 36 36 4 9 9 5 18 18 37 38 39 38 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 116.0009 115.4433 114.1166 112.7384 106.3754 100.0134 111.8279 111.8946 111.2437 102.9066 107.4415 109.5626 112.9176 112.3139 103.6055 109.0174 108.0537 111.2488 113.3486 111.1722 112.279 111.111 109.0784 113.2509 106.5231 104.0868 104.9428 112.8672 110.6565 112.0168 109.9003 106.5111 105.0732 110.6049 112.6752 109.7608 112.1666 106.6058 112.4756 110.5654 105.9941 109.948 111.9054 105.6862 111.2134 110.6092 106.6396 113.2395 106.7288 108.0648 106.9674 111.1995 107.0195 110.6808 110.3623 110.4938 126.4172 109.5293 124.0535 126.0285 110.7072 123.2643 110.2576 110.2111 108.1177 110.716 108.7448 108.7268 118.9616 118.8675 122.1708 118.9167 121.7533 119.3297 118.9144 122.5315 118.5491 119.9997 120.0119 119.9883 120.0048 120.0145 119.9804 119.9935 120.0043 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 16 16 16 13 13 17 17 15 15 15 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 8 8 8 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 13 13 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 2 2 5 5 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 2 2 2 2 2 3 3 3 3 3 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 16 16 15 15 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 12 33 5 18 4 9 37 38 39 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 34 35 36 34 35 36 34 35 36 13 15 26 13 15 26 13 15 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 2 12 33 2 12 33 2 12 33 3 4 3 4 3 4 8 29 30 8 29 30 8 29 30 2 9 33 2 9 33 2 9 33 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -176.5793 56.6825 -60.5862 0.0038 -179.9392 -0.0049 179.9816 61.1199 -61.4053 179.8816 49.6971 166.9323 -74.3636 -70.9058 46.3294 165.0336 170.4979 -72.2669 46.4373 -167.2085 -48.6649 72.2759 -45.6156 72.928 -166.1312 72.9316 -168.5248 -47.584 60.3755 -178.6688 -57.9088 -64.8263 56.1293 176.8894 -176.101 -55.1453 65.6147 55.293 -72.6936 173.1268 -57.8154 174.198 60.0184 176.1903 48.2036 -65.9759 -29.573 -151.8252 88.9242 88.8469 -33.4054 -152.6559 -144.8147 92.9331 -26.3175 27.5898 -90.7909 150.0015 -89.4 152.2193 33.0117 144.4473 26.0666 -93.141 -60.9332 62.4038 176.4794 52.7069 176.0439 -69.8805 -179.9473 -56.6102 57.4653 -162.7786 -37.4971 81.2833 -35.9325 89.3489 -151.8707 77.8818 -156.8367 -38.0563 -55.9855 124.0015 176.5552 -3.4579 61.2807 -118.7324 1.3835 120.3318 -121.3566 124.1865 -116.8653 1.4463 -117.6229 1.3253 119.6369 166.149 40.5432 -77.4628 42.4678 -83.1379 158.8561 -74.6583 159.7359 41.7299 149.9419 -30.1296 -30.0029 149.9255 179.9132 -0.2776 -0.0128 179.7965 -179.9209 -0.7532 0.0051 179.1728 0.0135 179.9649 -179.8004 0.1509 0.0018 179.8134 -179.1994 0.6122 -0.0069 -179.9708 -179.9583 0.0778 -0.0008 179.9631 -179.8125 0.1514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14221 LenP2D= 44837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00382 0.00605 0.00806 0.00916 0.01010 0.01200 0.01378 0.01919 0.01994 0.02128 0.02147 0.02156 0.02157 0.02157 0.02194 0.02242 0.02247 0.02314 0.02332 0.02543 0.02677 0.02743 0.03248 0.03609 0.04104 0.04139 0.04525 0.04627 0.04696 0.05065 0.05148 0.05219 0.05535 0.05560 0.05589 0.06120 0.06190 0.06222 0.06420 0.06724 0.07031 0.07115 0.07161 0.07543 0.07623 0.07748 0.08395 0.08734 0.10083 0.10125 0.10263 0.10721 0.11311 0.13026 0.14409 0.15312 0.15891 0.15964 0.15998 0.16000 0.16000 0.16000 0.16013 0.16015 0.16092 0.16357 0.16409 0.18149 0.20964 0.21951 0.21999 0.22402 0.23523 0.24065 0.24751 0.24951 0.25020 0.25289 0.25639 0.25918 0.26122 0.26915 0.27390 0.27823 0.28338 0.29096 0.29824 0.30416 0.31613 0.32773 0.33608 0.33715 0.33875 0.34025 0.34127 0.34164 0.34231 0.34254 0.34261 0.34278 0.34329 0.34345 0.34358 0.34369 0.34447 0.34651 0.34968 0.35264 0.35269 0.35274 0.35293 0.35305 0.40916 0.42452 0.42546 0.43193 0.46471 0.46670 0.48598 0.48999 0.49941 0.52217 0.53924 0.91616 0.93206 RFO step: Lambda=-4.97891452D-07. 1 2 3 0.00107372 0.00000103 0.00000000 0.00000224 0.00000215 0.00000215 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 A81 A82 A83 A84 A85 A86 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 D130 D131 D132 D133 D134 2.67826 2.79389 2.64152 2.68617 2.78644 2.36222 2.37953 2.96024 2.97160 2.86228 2.93010 2.92590 2.07796 2.92965 2.91380 2.08308 2.91826 2.92127 2.09370 2.97515 2.08419 2.08549 2.08541 2.08414 2.91686 2.08395 2.08651 2.09333 2.07803 2.08454 2.07864 2.81497 2.08521 2.08611 2.07966 2.68110 2.68488 2.66394 2.06973 2.66632 2.06896 2.67606 2.07007 2.67536 2.06988 2.07126 2.04125 1.99153 1.95505 1.97406 1.89391 1.74029 1.94789 1.95059 1.82852 1.80807 1.87973 2.01174 1.91290 2.00609 1.80247 1.85209 1.87249 1.99160 1.99457 1.93558 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2.06989 2.07126 2.04107 1.99148 1.95490 1.97416 1.89387 1.74007 1.94793 1.95084 1.82843 1.80827 1.87951 2.01176 1.91269 2.00634 1.80271 1.85207 1.87227 1.99178 1.99453 1.93543 1.89506 1.92234 1.87954 2.00383 1.90580 1.85334 1.84408 1.93638 1.93056 1.95021 1.93869 1.86529 1.83636 1.94372 1.92720 1.93816 1.95139 1.86847 1.91383 1.89456 1.90781 1.90953 1.92059 1.91731 1.89640 1.93967 1.85621 1.95414 1.90637 1.90825 1.86447 1.95859 1.86412 1.93467 1.90661 1.93251 2.13702 1.87068 2.23883 2.14919 1.93456 2.19943 1.93277 1.90727 1.83827 1.90836 1.93782 1.93850 2.06791 2.11561 2.09963 2.09247 2.07261 2.11810 2.08480 2.07983 2.11853 2.09334 2.09424 2.09560 2.09940 2.08930 2.09448 2.09670 2.09287 2.09361 -2.65054 1.47499 -0.60029 0.05959 -3.08619 -0.33217 3.07544 1.01657 -1.08664 3.11284 0.75497 2.87016 -1.28031 -1.33779 0.77740 2.91013 2.88249 -1.28551 0.84722 -2.86931 -0.76877 1.30105 -0.79070 1.30984 -2.90352 1.27005 -2.91260 -0.84278 1.02515 -3.13432 -1.01351 -1.13721 0.98651 3.10732 -3.06916 -0.94544 1.17537 1.16680 -1.04103 -3.05486 -0.80828 -3.01612 1.25324 -3.10410 0.97125 -1.04258 -0.47591 -2.59258 1.62367 1.51090 -0.60577 -2.67271 -2.52182 1.64471 -0.42223 0.50798 -1.59345 2.61633 -1.49433 2.68742 0.61402 2.53573 0.43430 -1.63910 -1.10393 0.98130 3.07242 0.86913 2.95436 -1.23770 -3.13156 -1.04634 1.04479 -3.07613 -0.92714 1.18903 -0.91624 1.23275 -2.93427 1.16226 -2.97194 -0.85577 -0.93400 2.49411 -3.07931 0.34880 1.09630 -1.75878 -0.02123 2.08386 -2.11362 2.08645 -2.09164 -0.00594 -2.11548 -0.01039 2.07531 3.02182 0.89750 -1.21759 0.94581 -1.17852 2.98958 -1.16229 2.99657 0.88148 -3.03925 0.11053 0.09801 -3.03540 -3.14044 0.00093 -0.00696 3.13441 3.13734 0.00426 0.00409 -3.12900 0.00421 -3.13803 -3.13715 0.00379 0.00151 -3.13737 3.13439 -0.00449 0.00136 3.13966 -3.13958 -0.00128 -0.00424 3.14064 3.13463 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000029 0.007523 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.760631e-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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 6 13 16 15 17 15 16 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 42 23 43 44 1.4173 1.4785 1.3978 1.4215 1.4745 1.25 1.2592 1.5665 1.5725 1.5147 1.5505 1.5483 1.0996 1.5503 1.5419 1.1023 1.5443 1.5459 1.1079 1.5744 1.1029 1.1036 1.1036 1.1029 1.5435 1.1028 1.1041 1.1077 1.0996 1.1031 1.1 1.4896 1.1034 1.1039 1.1005 1.4188 1.4208 1.4097 1.0953 1.411 1.0948 1.4161 1.0954 1.4157 1.0953 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 15 1 1 1 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 15 7 7 7 11 11 27 8 8 8 10 10 29 8 8 8 13 13 31 2 2 2 9 9 12 6 6 6 34 34 35 3 3 4 2 2 5 3 3 3 37 37 38 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 7 8 14 8 14 14 9 10 24 10 24 24 11 12 25 12 25 25 13 15 26 15 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 9 12 33 12 33 33 34 35 36 35 36 36 4 9 9 5 18 18 37 38 39 38 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 116.9549 114.106 112.016 113.1051 108.513 99.7112 111.6057 111.7606 104.7664 103.5945 107.7005 115.2643 109.6009 114.9404 103.2737 106.117 107.286 114.11 114.2807 110.9004 108.559 110.1239 107.7155 114.8139 109.1881 106.2068 105.6599 110.9337 110.6209 111.7414 111.0779 106.8741 105.2199 111.3652 110.4218 111.043 111.8111 107.0515 109.6475 108.5678 109.2998 109.4168 110.0423 109.8436 108.6497 111.1326 106.3594 111.9571 109.2359 109.3354 106.8325 112.2008 106.8135 110.8421 109.2519 110.7263 122.433 107.196 128.2719 123.1559 110.8222 126.0216 110.7419 109.2863 105.3404 109.3481 111.0114 111.0527 118.4867 121.2032 120.3084 119.8871 118.7627 121.3502 119.4441 119.1787 121.3755 119.9392 119.9932 120.0676 120.2872 119.7078 120.0048 120.1327 119.9098 119.9573 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 D130 D131 D132 D133 16 16 16 13 13 17 17 15 15 15 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 8 8 8 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 13 13 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 2 2 5 5 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 2 2 2 2 2 3 3 3 3 3 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 16 16 15 15 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 12 33 5 18 4 9 37 38 39 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 34 35 36 34 35 36 34 35 36 13 15 26 13 15 26 13 15 26 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 2 12 33 2 12 33 2 12 33 3 4 3 4 3 4 8 29 30 8 29 30 8 29 30 2 9 33 2 9 33 2 9 33 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -151.9453 84.4445 -34.4639 3.3529 -176.838 -19.0427 176.1935 58.4129 -62.1079 178.5094 43.2728 164.4599 -73.3611 -76.637 44.55 166.7291 165.178 -73.6349 48.5442 -164.4231 -44.0891 74.5198 -45.3126 75.0214 -166.3698 72.757 -166.909 -48.3001 58.7687 -179.5663 -58.0574 -65.1358 56.5292 178.0381 -175.8336 -54.1687 67.3403 66.8737 -59.6033 -175.0137 -46.279 -172.7559 71.8337 -177.8091 55.714 -59.6964 -27.2698 -148.5432 93.0321 86.5641 -34.7093 -153.134 -144.4914 94.2352 -24.1895 29.1051 -91.2935 149.9139 -85.6068 153.9947 35.2021 145.2948 24.8963 -93.8963 -63.252 56.2398 176.0447 49.7745 169.2663 -70.9288 -179.447 -59.9551 59.8497 -176.289 -53.1732 68.0772 -52.5734 70.5424 -168.2072 66.5364 -170.3478 -49.0974 -53.5663 142.8449 -176.4456 19.9656 62.7925 -100.7964 -1.2177 119.393 -121.1103 119.5307 -119.8586 -0.3618 -121.22 -0.6093 118.8875 173.1724 51.4718 -69.7211 54.2028 -67.4978 171.3093 -66.5754 171.7241 50.5312 -174.0517 6.4312 5.7508 -173.7663 -179.9259 0.0519 -0.4044 179.5735 179.7272 0.1834 0.2188 -179.3249 0.2619 -179.7674 -179.7154 0.2553 0.1076 -179.7317 179.641 -0.1983 0.0631 179.8735 -179.9076 -0.0972 -0.2493 179.9404 179.5895 -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 = 0.0001|-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 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 0 298.1855999999998 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.137337 0.000000 3.362792 4.075589 0.000000 3.059234 2.540768 2.310140 0.000000 5.391827 2.301970 6.242299 4.655666 0.000000 1.361121 4.176531 3.637024 3.739367 5.216602 0.000000 2.426383 3.802063 2.829766 3.509112 5.184807 1.528076 0.000000 2.398103 3.794648 4.695707 4.258298 4.168327 1.517184 2.333044 0.000000 2.883407 2.447461 2.343289 2.412247 4.241338 2.541757 1.551571 2.907170 0.000000 3.649907 4.382142 4.209963 4.815760 5.230411 2.399057 1.539364 2.439051 2.525170 0.000000 3.639488 4.358216 5.187978 5.187211 4.571693 2.399972 2.439099 1.536618 3.206291 1.536232 0.000000 2.786921 2.434697 4.545876 3.449220 2.771741 2.491492 2.885691 1.542797 2.571028 3.232590 2.541610 0.000000 3.332510 1.423052 3.726597 2.827326 2.718839 2.997483 2.568736 2.560503 1.541807 2.994246 2.970729 1.537129 0.000000 2.297942 5.678800 4.570382 5.074966 6.583565 1.507065 2.513721 2.505665 3.881389 2.974196 2.986080 3.840160 4.453749 0.000000 2.803671 2.779378 1.363435 1.223548 4.930565 3.132661 2.519794 3.852745 1.503756 3.863366 4.520319 3.373083 2.543412 4.403860 0.000000 5.079823 1.361024 5.429150 3.712102 1.221230 5.096418 4.914381 4.366513 3.703586 5.254043 4.903808 2.861899 2.361270 6.565492 4.113596 0.000000 4.106282 4.978556 1.431112 2.722085 7.210142 4.716820 4.167088 5.854608 3.673803 5.604705 6.518331 5.625847 4.903390 5.529672 2.362965 6.277981 0.000000 6.114855 2.342162 6.085216 4.162326 2.384274 6.343281 6.134793 5.752865 4.776420 6.619793 6.368838 4.224227 3.662856 7.835885 4.826313 1.484696 6.679666 0.000000 6.958734 3.560669 7.307964 5.232172 2.886718 7.264076 7.257420 6.539159 5.994693 7.705345 7.248960 5.002439 4.772384 8.715342 6.017681 2.468384 7.823424 1.379991 0.000000 6.524710 2.710745 5.764814 4.031681 3.549006 6.806114 6.364838 6.467942 4.863906 6.973777 7.015004 5.013424 4.110248 8.311796 4.678890 2.467136 6.204859 1.379927 2.415871 0.000000 8.074575 4.687178 8.147578 6.048951 4.260356 8.488369 8.439058 7.862858 7.096529 8.971225 8.598904 6.322716 6.001651 9.951514 6.933906 3.747229 8.484007 2.389853 1.394828 2.789680 0.000000 7.703541 4.079041 6.797631 5.046480 4.734200 8.099814 7.684863 7.803642 6.170950 8.351218 8.402554 6.331323 5.489748 9.599962 5.810069 3.746342 7.019286 2.389737 2.789581 1.394791 2.415918 0.000000 8.405930 4.893908 7.923637 5.969561 5.019095 8.858523 8.626246 8.419844 7.171722 9.255778 9.108804 6.892627 6.300911 10.350591 6.844825 4.244228 8.124686 2.759533 2.415943 2.415990 1.394866 1.394886 0.000000 2.784611 4.631588 2.480439 3.840770 6.213558 2.129831 1.094708 3.291241 2.220042 2.201742 3.348671 3.924080 3.533937 2.621805 2.728901 5.840763 3.724587 6.961843 8.129529 7.038130 9.244048 8.300396 9.319707 0.000000 2.746021 4.605962 5.572277 4.998362 4.644995 2.128426 3.300504 1.094876 3.952128 3.354739 2.212126 2.190694 3.512854 2.631421 4.739833 4.991572 6.621857 6.338024 6.944532 7.184950 8.273192 8.475919 8.958474 4.142389 0.000000 3.936070 2.810725 2.536361 3.040035 4.617349 3.482204 2.175734 3.792080 1.100224 2.750686 3.717535 3.450294 2.133669 4.680275 2.068125 4.033976 3.879547 5.001330 6.314468 4.877969 7.345522 6.154478 7.277362 2.589976 4.876383 0.000000 4.482859 4.258887 4.409490 5.029952 5.093807 3.347284 2.208761 3.229523 2.620087 1.094977 2.195491 3.639166 2.999346 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8.127948 9.963412 9.521620 10.356702 2.438306 4.001403 3.732664 1.772267 0.000000 4.310576 5.471162 5.961825 6.275249 5.539719 2.970084 3.239742 2.206315 4.302755 2.223556 1.103553 3.507801 4.043928 3.011536 5.434079 6.003884 7.180505 7.466625 8.371670 8.141401 9.740035 9.543173 10.265601 3.988088 2.445292 4.933043 2.970080 2.367550 0.000000 4.526861 4.196457 5.858998 5.718022 3.838863 3.379435 3.258608 2.193848 3.701858 2.232775 1.102877 2.692760 2.934752 4.117038 5.030844 4.456954 7.178364 5.940260 6.726677 6.787960 8.118807 8.168978 8.756278 4.256458 2.814875 4.211819 2.392697 2.965962 1.774244 0.000000 2.341824 2.697159 4.200845 2.886979 4.004835 2.654585 3.365546 2.162531 2.860219 4.082218 3.519156 1.102780 2.174940 3.992777 2.946911 3.586832 4.978330 4.557896 5.770590 4.690204 6.857056 5.977703 6.945811 4.240697 2.510489 3.883765 4.537790 5.029830 4.337844 3.759354 0.000000 3.799697 2.804853 5.497105 4.339810 2.877625 3.464188 3.882747 2.173017 3.509193 3.907719 2.928644 1.104134 2.183979 4.686179 4.238289 3.042432 6.517685 4.279970 5.193007 4.939515 6.454130 6.250764 6.907831 4.953396 2.521672 4.326283 4.139564 4.906960 3.741974 2.645446 1.806068 0.000000 4.135699 2.082195 4.563136 4.070358 2.378686 3.487566 2.807080 2.836894 2.176939 2.632986 2.675131 2.177577 1.107742 4.798722 3.532587 2.524807 5.896968 3.967434 4.941338 4.704247 6.276759 6.092139 6.764126 3.786224 3.832512 2.433902 2.271476 3.711642 3.758456 2.350986 3.083493 2.455259 0.000000 2.580633 6.168783 3.791461 5.060283 7.574481 2.113771 2.783431 3.484865 4.034658 3.556843 3.930636 4.596233 4.931959 1.099646 4.110533 7.356896 4.447461 8.527050 9.815110 8.552800 10.969731 9.860419 10.990863 2.467953 3.708708 4.744589 4.572305 3.411040 3.970904 5.016694 4.621344 5.540604 5.395146 0.000000 3.356450 6.149951 4.929189 5.862645 7.011203 2.184865 2.795526 2.784249 4.250407 2.707353 2.683283 4.240866 4.722878 1.103093 4.887842 7.099045 5.895218 8.444708 9.589450 8.765625 10.864995 10.147737 11.116614 2.959083 2.929445 4.951161 3.795802 2.404111 2.353701 3.768782 4.630364 4.945682 4.868612 1.813615 0.000000 2.574657 6.184574 4.883081 5.409423 7.304878 2.113754 3.478722 2.809418 4.571084 3.952432 3.574146 4.070580 4.943439 1.099968 4.719755 7.211831 5.503795 8.410819 9.622715 8.544566 10.801678 9.856080 10.907330 3.700540 2.492969 5.510122 5.035760 4.011549 3.425569 4.586947 4.043103 4.799986 5.421470 1.793543 1.812615 0.000000 4.138902 5.185878 2.131727 2.591298 7.507708 5.109487 4.866216 6.230616 4.135585 6.373878 7.116722 5.802292 5.253503 5.961350 2.707033 6.504185 1.103443 6.776338 8.154308 5.944621 8.742720 6.737124 8.116786 4.531083 6.868653 4.282989 6.645456 6.911676 7.921001 7.711248 5.253624 6.793191 6.161798 5.478321 6.838538 6.410606 0.000000 2.981940 5.507037 2.113791 2.850746 7.735338 4.103874 4.330737 5.393752 4.084300 5.871575 6.425149 5.305961 5.187841 4.665002 2.712786 6.887425 1.103924 7.416610 8.834514 6.760266 9.578501 7.714034 9.081938 3.975113 5.827605 4.598080 6.427869 6.298018 7.056079 7.191756 4.677781 6.351599 6.143096 4.119781 5.654350 4.944137 1.800938 0.000000 4.199063 6.185526 2.060077 3.798977 8.391006 4.925850 4.621492 6.332218 4.447374 6.089518 7.028258 6.337062 5.843851 5.365066 3.326822 7.562119 1.100508 8.094426 9.484332 7.457356 10.218088 8.378342 9.722906 3.921255 6.951242 4.557475 6.488709 6.344936 7.659717 7.801983 5.942005 7.420144 6.622275 4.608124 6.164349 5.917631 1.816460 1.817306 0.000000 8.033999 4.041094 8.219410 6.612356 2.588497 7.927988 7.509816 7.014831 6.327138 7.461214 7.159625 5.666377 5.072277 9.361714 6.952832 2.679124 9.162912 2.169782 1.095256 3.445597 2.189381 3.925355 3.448535 8.403880 7.625089 6.294112 6.892951 8.507742 8.112116 6.393649 6.027955 5.127895 4.851550 9.986988 9.562981 9.725671 8.866725 9.439273 10.073084 0.000000 5.359272 2.352845 4.966440 2.925895 4.000204 5.936623 5.674549 5.817243 4.179186 6.531014 6.630620 4.401299 3.717902 7.422968 3.793667 2.744800 5.422200 2.175791 3.447818 1.094848 3.932884 2.190444 3.452050 6.250561 6.485171 4.325728 6.351865 7.567821 7.694993 6.513315 4.059653 4.671269 4.424989 7.682296 8.058238 7.758218 4.880321 5.674898 6.409406 4.336553 0.000000 9.777145 5.805082 9.681027 7.845131 4.995282 9.934945 9.545138 9.174864 8.184859 9.726541 9.511149 7.709154 7.109055 11.423927 8.463739 4.673439 10.366892 3.441742 2.175115 3.933665 1.095434 3.446540 2.181688 10.343666 9.747278 8.089624 9.172162 10.790868 10.500702 8.827749 7.810897 7.256639 7.099523 11.953784 11.760610 11.742274 9.828721 10.669377 11.294126 2.527164 5.028314 0.000000 7.717157 4.776034 7.116063 5.119213 5.849854 8.420617 8.170854 8.285775 6.655261 9.026284 9.112953 6.823265 6.206876 9.886812 6.124886 4.705427 7.258346 3.438636 3.925682 2.173093 3.446067 1.095332 2.180595 8.675804 8.873941 6.665579 8.768121 10.060280 10.175458 8.909799 6.402249 6.932987 6.809474 10.096377 10.564112 10.160828 6.448336 7.528874 8.181054 5.020659 2.523859 4.350762 0.000000 9.639254 6.069936 9.224222 7.256317 6.216558 10.126349 9.803785 9.681743 8.305065 10.360070 10.304676 8.156113 7.537495 11.633567 8.128310 5.408751 9.573446 3.919484 3.438707 3.442964 2.180512 2.180689 1.096065 10.445958 10.253736 8.228466 9.932403 11.430581 11.355405 9.850625 7.949962 7.964111 7.854930 11.989907 12.172164 11.915701 8.827264 9.870972 10.492203 4.356598 4.358721 2.511483 2.510811 0.000000 0.4884461 0.1554754 0.1280241 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14092 LenP2D= 44399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.27472866602 -1089.31547255313 -0.040743887114 -1089.35575423433 -0.040281681196 -1087.20133123384 2.154423000489 -1089.66556158598 -2.464230352145 -1089.47653670251 0.189024883473 -1089.73917464201 -0.262637939501 -1089.79728091370 -0.058106271690 -1089.79936257251 -0.002081658812 -1089.80068934529 -0.001326772776 -1089.80073273995 -0.000043394659 -1089.80074057668 -0.000007836737 -1089.80108127458 -0.000340697895 -1089.80108882492 -0.000007550344 -1089.80108667279 0.000002152138 -1089.80109136518 -0.000004692395 -1089.80109174332 -0.000000378141 -1089.80109175804 -0.000000014716 -1089.80109175862 -0.000000000581 -1089.80109175866 -0.000000000042 -1089.80109175869 -0.000000000031 -1089.80109176 21 1.086253428421e+03 -6.693342007174e+03 2.444315144714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. 1.23777147e+00 1.06879211e-01 -1.46504639e+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 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 -0.020860930 -0.029232463 0.027360668 -0.008975579 -0.018893596 -0.008072838 0.016292439 -0.004275122 -0.018632410 -0.023150300 -0.022593978 0.023083869 0.011723895 0.053661785 -0.001284317 0.005645272 0.002120210 -0.000380555 0.002977420 0.003683697 -0.027669779 -0.013806121 0.015370444 -0.005616715 0.000192737 -0.004732496 0.002361328 0.008016297 -0.003776339 -0.008600897 0.004614860 0.014695507 0.002095417 0.013569221 0.003517536 0.013991766 0.030938842 0.020472515 0.001123957 0.005181762 0.003623982 -0.007403399 0.005231560 0.028262767 0.007155609 -0.034247841 -0.031343977 0.002163223 0.000908601 -0.020939201 0.008997980 0.034508595 0.008927957 -0.004716691 -0.016349053 0.013645435 0.012901483 -0.007598922 -0.024654760 -0.011969669 -0.007890743 0.006787442 0.007273471 -0.002666854 -0.010189029 -0.006536424 -0.011685196 -0.005809121 0.001488111 -0.004029013 -0.006982584 -0.000371971 -0.001132998 0.001550027 0.004738286 0.007519086 -0.000067640 -0.006748572 -0.003147665 -0.002405960 -0.003715494 0.005003403 -0.001537830 -0.002893288 0.003313817 0.005287879 0.000791938 -0.004761050 0.002621094 0.000313216 0.003622148 -0.006873723 0.003182727 -0.003435235 0.003420892 -0.004758781 0.001059963 0.006262983 -0.005802953 0.000796445 -0.003238848 0.001494997 0.008888883 0.005902090 -0.005472841 -0.001315000 -0.000255243 0.003292894 -0.006975075 -0.002341069 0.002525633 -0.003049328 0.000459545 0.006578478 0.005192330 -0.000264094 -0.004530734 0.004838801 0.005130151 0.000342986 0.006942466 0.000536275 0.000058177 -0.004338207 0.002831701 0.003846760 -0.001463422 -0.005542418 -0.002899280 -0.006100309 -0.002822426 0.000914632 0.053661785 0.012055021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.84541674203 -1089.84562859620 -0.000211854169 -1089.84562366493 0.000004931275 -1089.84563196339 -0.000008298466 -1089.84577873892 -0.000146775529 -1089.84578355960 -0.000004820674 -1089.84578088541 0.000002674182 -1089.84578479986 -0.000003914445 -1089.84578497499 -0.000000175129 -1089.84578497661 -0.000000001625 -1089.84578497726 -0.000000000647 -1089.84578497736 -0.000000000101 -1089.84578497732 0.000000000042 -1089.84578498 13 1.084613805679e+03 -6.635604050716e+03 2.416620067205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797487 -18.771523 -18.753944 -18.722147 -18.706652 -14.129376 -10.022692 -10.006716 -9.966811 -9.957936 -9.956628 -9.942710 -9.928198 -9.926898 -9.924523 -9.924285 -9.920674 -9.913123 -9.910400 -9.909774 -9.907713 -9.906098 -9.900598 -1.002629 -0.973405 -0.960868 -0.924754 -0.895281 -0.803235 -0.780728 -0.747142 -0.723773 -0.706068 -0.690302 -0.676852 -0.650007 -0.642375 -0.606205 -0.597677 -0.560635 -0.551473 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6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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-0.000016098 -0.000018557 -0.000000263 -0.000003867 -0.000003979 -0.000012493 -0.000037466 0.000030088 -0.000009432 -0.000006805 0.000017737 0.000023878 -0.000010481 0.000028371 -0.000007993 -0.000020801 -0.000011023 -0.000019590 0.000023321 0.000018827 -0.000003422 0.000015556 -0.000010455 -0.000026458 0.000047623 -0.000036488 0.000026301 -0.000009908 -0.000009493 0.000007983 0.000038338 0.000048343 0.000004914 0.000010618 0.000033138 -0.000002335 -0.000012401 -0.000029476 0.000005960 -0.000008818 -0.000005229 298.1855999999998 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000156037 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25145.inp" -scrdir="/scratch/" chk=000156037-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 000156037 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 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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| 0.000363 0.000086 0.084523 0.021293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.336375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.5243657051 272 636 272 85 85 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 44 44 44 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 0 298.1855999999998 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157461 0.000000 2.819042 4.260154 0.000000 2.842949 2.817277 2.342872 0.000000 5.871816 2.337696 6.382263 5.128033 0.000000 1.417276 4.218998 3.330224 3.734082 5.520538 0.000000 2.475293 3.812541 2.804139 3.674665 5.120397 1.566490 0.000000 2.496113 3.836828 4.546895 4.308481 4.536922 1.572503 2.399517 0.000000 2.705662 2.455785 2.389463 2.519147 4.180480 2.469052 1.550540 2.921552 0.000000 3.723100 4.350347 4.299786 5.007039 4.940364 2.447730 1.548322 2.482665 2.617387 0.000000 3.733483 4.383675 5.190683 5.339308 4.572679 2.448610 2.488361 1.550303 3.309533 1.574380 0.000000 2.767025 2.492761 4.426383 3.464371 3.351934 2.489268 2.919808 1.541919 2.559266 3.269125 2.594975 0.000000 3.264644 1.478465 3.800294 3.025287 2.770122 2.942073 2.512606 2.522001 1.544278 2.928443 2.952517 1.543536 0.000000 2.380353 5.726776 4.201257 5.043828 6.890779 1.514655 2.548607 2.555965 3.828950 3.040489 3.032700 3.846641 4.404896 0.000000 2.313314 2.940854 1.421460 1.250033 5.124849 2.887039 2.538349 3.707128 1.545867 3.952854 4.527405 3.217747 2.603502 4.155310 0.000000 5.398454 1.397834 5.638503 4.140452 1.259194 5.325635 4.927072 4.613537 3.701618 5.127374 4.953515 3.224787 2.452218 6.798830 4.337759 0.000000 3.446686 5.267364 1.474519 2.738286 7.524186 4.340792 4.160238 5.626245 3.756697 5.691136 6.468974 5.458490 5.022196 5.020924 2.430401 6.648553 0.000000 6.375405 2.377656 6.352021 4.567409 2.451677 6.540591 6.169211 5.942006 4.788878 6.532705 6.413809 4.465733 3.753210 8.045097 5.076464 1.489620 7.146861 0.000000 7.712503 3.687228 7.736216 5.984924 2.917995 7.787528 7.393338 7.032513 6.074821 7.569851 7.362142 5.586082 4.942498 9.270787 6.475111 2.499584 8.551649 1.418777 0.000000 6.252979 2.727771 5.953635 3.978078 3.711206 6.702147 6.392757 6.378604 4.903593 7.060605 7.071486 4.892822 4.199092 8.210416 4.755088 2.535844 6.489003 1.420779 2.462940 0.000000 8.759758 4.823394 8.624089 6.760127 4.325593 8.977280 8.601485 8.302371 7.204593 8.888350 8.720825 6.812955 6.184413 10.478387 7.406980 3.798280 9.282070 2.448138 1.409695 2.838235 0.000000 7.510473 4.137584 7.075336 5.075716 4.892441 8.056715 7.761553 7.757251 6.252373 8.460680 8.477357 6.257634 5.609448 9.556026 5.967406 3.820174 7.432513 2.445462 2.830368 1.410954 2.454089 0.000000 8.672197 5.002815 8.335775 6.377472 5.140413 9.096059 8.762829 8.619948 7.280569 9.282100 9.214207 7.099500 6.463116 10.606637 7.190878 4.312717 8.787236 2.823419 2.446469 2.451523 1.416108 1.415738 0.000000 2.819691 4.624351 2.410018 3.971545 6.098281 2.170361 1.099608 3.369310 2.181110 2.245503 3.419329 3.949181 3.472705 2.677986 2.737636 5.816041 3.697732 6.964884 8.225857 7.048826 9.375586 8.366230 9.438102 0.000000 2.847407 4.667829 5.324304 4.970793 5.232657 2.172095 3.366716 1.102318 3.946213 3.415941 2.241425 2.192104 3.491458 2.678833 4.511904 5.354259 6.237291 6.618169 7.659614 7.035271 8.899160 8.368383 9.213716 4.222281 0.000000 3.734088 2.749571 2.613798 3.065893 4.328034 3.438557 2.162680 3.883679 1.107937 2.940716 3.946320 3.503702 2.176465 4.659409 2.138525 3.847771 4.016763 4.836043 6.048450 4.966552 7.138784 6.252509 7.226431 2.485093 4.952435 0.000000 4.509817 4.136833 4.629543 5.235071 4.473159 3.375512 2.198623 3.241860 2.726550 1.102905 2.231917 3.636485 2.891425 4.125038 4.225456 4.740462 6.090651 6.127948 7.062843 6.764236 8.384701 8.136217 8.858460 2.827729 4.243321 2.679451 0.000000 4.305713 5.431772 4.785128 5.854469 5.992727 2.977492 2.195173 3.248265 3.517193 1.103594 2.224031 4.274808 4.018721 3.033620 4.717882 6.218271 6.118376 7.619207 8.643632 8.127948 9.963412 9.521620 10.356703 2.438306 4.001403 3.732665 1.772267 0.000000 4.310576 5.471162 5.961825 6.275249 5.539719 2.970084 3.239742 2.206315 4.302755 2.223555 1.103553 3.507801 4.043928 3.011536 5.434079 6.003885 7.180505 7.466626 8.371670 8.141402 9.740036 9.543173 10.265601 3.988088 2.445293 4.933043 2.970080 2.367549 0.000000 4.526861 4.196457 5.858998 5.718021 3.838863 3.379435 3.258608 2.193848 3.701858 2.232774 1.102877 2.692760 2.934751 4.117038 5.030844 4.456954 7.178364 5.940260 6.726676 6.787960 8.118806 8.168978 8.756277 4.256458 2.814875 4.211819 2.392697 2.965963 1.774245 0.000000 2.341824 2.697159 4.200846 2.886979 4.004835 2.654585 3.365547 2.162531 2.860219 4.082218 3.519156 1.102780 2.174941 3.992777 2.946911 3.586832 4.978330 4.557896 5.770589 4.690204 6.857056 5.977703 6.945811 4.240697 2.510488 3.883765 4.537790 5.029831 4.337844 3.759353 0.000000 3.799697 2.804853 5.497106 4.339810 2.877626 3.464188 3.882747 2.173017 3.509193 3.907720 2.928644 1.104133 2.183979 4.686179 4.238289 3.042432 6.517685 4.279971 5.193007 4.939515 6.454130 6.250764 6.907831 4.953396 2.521672 4.326284 4.139564 4.906960 3.741975 2.645445 1.806067 0.000000 4.135699 2.082195 4.563137 4.070358 2.378685 3.487566 2.807080 2.836894 2.176940 2.632986 2.675132 2.177577 1.107741 4.798722 3.532587 2.524806 5.896969 3.967434 4.941337 4.704247 6.276759 6.092139 6.764126 3.786224 3.832512 2.433902 2.271476 3.711643 3.758457 2.350986 3.083493 2.455259 0.000000 2.580633 6.168784 3.791462 5.060283 7.574481 2.113771 2.783430 3.484865 4.034658 3.556844 3.930636 4.596233 4.931960 1.099646 4.110534 7.356896 4.447462 8.527051 9.815110 8.552800 10.969731 9.860420 10.990864 2.467953 3.708708 4.744589 4.572305 3.411040 3.970904 5.016694 4.621345 5.540604 5.395146 0.000000 3.356449 6.149951 4.929189 5.862645 7.011203 2.184864 2.795526 2.784248 4.250407 2.707354 2.683283 4.240865 4.722879 1.103092 4.887841 7.099045 5.895218 8.444708 9.589450 8.765625 10.864995 10.147737 11.116614 2.959083 2.929445 4.951161 3.795802 2.404111 2.353701 3.768783 4.630365 4.945682 4.868613 1.813614 0.000000 2.574656 6.184574 4.883081 5.409423 7.304878 2.113753 3.478721 2.809418 4.571084 3.952433 3.574146 4.070580 4.943439 1.099968 4.719756 7.211830 5.503795 8.410819 9.622715 8.544567 10.801678 9.856080 10.907330 3.700541 2.492969 5.510122 5.035760 4.011549 3.425569 4.586947 4.043103 4.799986 5.421470 1.793543 1.812615 0.000000 4.138902 5.185877 2.131727 2.591298 7.507708 5.109487 4.866216 6.230615 4.135584 6.373878 7.116722 5.802292 5.253503 5.961350 2.707033 6.504185 1.103443 6.776338 8.154307 5.944621 8.742720 6.737123 8.116786 4.531083 6.868653 4.282989 6.645456 6.911676 7.921001 7.711248 5.253624 6.793190 6.161798 5.478322 6.838537 6.410607 0.000000 2.981941 5.507037 2.113791 2.850746 7.735338 4.103875 4.330737 5.393751 4.084300 5.871575 6.425149 5.305962 5.187841 4.665003 2.712786 6.887425 1.103923 7.416610 8.834514 6.760266 9.578502 7.714034 9.081938 3.975113 5.827605 4.598080 6.427869 6.298018 7.056079 7.191756 4.677782 6.351599 6.143096 4.119782 5.654350 4.944137 1.800937 0.000000 4.199063 6.185526 2.060077 3.798977 8.391006 4.925851 4.621492 6.332218 4.447374 6.089518 7.028259 6.337063 5.843851 5.365067 3.326822 7.562119 1.100509 8.094426 9.484332 7.457356 10.218088 8.378342 9.722906 3.921255 6.951242 4.557475 6.488709 6.344936 7.659717 7.801983 5.942006 7.420144 6.622275 4.608124 6.164349 5.917631 1.816460 1.817305 0.000000 8.033999 4.041093 8.219410 6.612356 2.588496 7.927987 7.509816 7.014830 6.327138 7.461214 7.159625 5.666377 5.072277 9.361713 6.952832 2.679123 9.162912 2.169782 1.095256 3.445597 2.189381 3.925355 3.448535 8.403880 7.625089 6.294112 6.892950 8.507742 8.112116 6.393648 6.027954 5.127895 4.851549 9.986988 9.562980 9.725671 8.866725 9.439273 10.073084 0.000000 5.359272 2.352845 4.966441 2.925896 4.000204 5.936624 5.674550 5.817243 4.179187 6.531014 6.630620 4.401300 3.717903 7.422968 3.793667 2.744801 5.422200 2.175791 3.447818 1.094848 3.932884 2.190444 3.452050 6.250561 6.485171 4.325729 6.351866 7.567821 7.694994 6.513315 4.059653 4.671269 4.424989 7.682296 8.058238 7.758219 4.880321 5.674898 6.409407 4.336553 0.000000 9.777145 5.805082 9.681027 7.845131 4.995281 9.934945 9.545138 9.174864 8.184859 9.726541 9.511148 7.709154 7.109055 11.423926 8.463739 4.673439 10.366891 3.441742 2.175115 3.933664 1.095433 3.446539 2.181687 10.343666 9.747278 8.089624 9.172161 10.790869 10.500702 8.827748 7.810896 7.256639 7.099522 11.953784 11.760610 11.742274 9.828720 10.669377 11.294126 2.527165 5.028314 0.000000 7.717157 4.776033 7.116063 5.119213 5.849853 8.420617 8.170854 8.285775 6.655261 9.026284 9.112952 6.823264 6.206876 9.886811 6.124885 4.705427 7.258346 3.438636 3.925682 2.173093 3.446067 1.095332 2.180595 8.675803 8.873940 6.665578 8.768121 10.060280 10.175458 8.909798 6.402249 6.932986 6.809474 10.096377 10.564111 10.160828 6.448335 7.528874 8.181054 5.020659 2.523858 4.350761 0.000000 9.639254 6.069936 9.224222 7.256318 6.216558 10.126350 9.803785 9.681743 8.305065 10.360071 10.304677 8.156114 7.537495 11.633567 8.128310 5.408752 9.573446 3.919484 3.438708 3.442964 2.180512 2.180690 1.096065 10.445958 10.253736 8.228466 9.932403 11.430582 11.355406 9.850625 7.949962 7.964111 7.854929 11.989907 12.172164 11.915701 8.827263 9.870972 10.492203 4.356599 4.358721 2.511482 2.510811 0.000000 C17H21NO5 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 0 298.1855999999998 AuxInfo=1/0/N:14,17,23,21,22,19,20,11,10,12,18,8,7,13,9,16,15,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,17.3,18.4,19.1,20.1,21.1/rA:44O1OOO1O1N4CCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s7;s8s10;s8;s2s9s12;s6;s3s4s9;s2s5;s3;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4884461 0.1554753 0.1280241 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= 16290 NPrTT= 83167 LenC2= 14092 LenP2D= 44399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.35079096043 -1089.48013511002 -0.129344149592 -1089.62733467766 -0.147199567635 -1088.74732525060 0.880009427055 -1089.77293826711 -1.025613016509 -1089.82416574142 -0.051227474309 -1089.84491740096 -0.020751659537 -1089.84581882159 -0.000901420633 -1089.84584933109 -0.000030509495 -1089.84586516576 -0.000015834675 -1089.84586355408 0.000001611683 -1089.84586338867 0.000000165410 -1089.84586429496 -0.000000906292 -1089.84586451698 -0.000000222014 -1089.84586467434 -0.000000157363 -1089.84586467990 -0.000000005559 -1089.84586468024 -0.000000000342 -1089.84586468030 -0.000000000057 -1089.84586468029 0.000000000005 -1089.84586468 19 1.084613336084e+03 -6.635603469959e+03 2.416619903490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448821. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.90D+02 1.07D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.77D+02 3.62D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.56D-01 9.17D-02. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.20D-04 1.29D-03. 89 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.48D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.93D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.09D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.902 13.051 214.851 3.953 8.761 133.349 426.070 23.344 416.334 16.024 37.325 243.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5043.300S 2017-08-30T20:33:30.000+02:00 -18.79748 -18.77152 -18.75394 -18.72216 -18.70667 -14.12939 -10.02269 -10.00672 -9.96682 -9.95794 -9.95663 -9.94271 -9.92820 -9.92691 -9.92453 -9.92428 -9.92068 -9.91312 -9.91040 -9.90978 -9.90771 -9.90610 -9.90060 -1.00263 -0.97341 -0.96087 -0.92475 -0.89528 -0.80324 -0.78072 -0.74715 -0.72377 -0.70607 -0.69030 -0.67685 -0.65001 -0.64238 -0.60620 -0.59768 -0.56064 -0.55147 -0.54579 -0.51713 -0.51388 -0.48766 -0.48001 -0.47057 -0.44784 -0.43607 -0.43168 -0.42746 -0.41772 -0.41282 -0.40206 -0.39721 -0.39290 -0.38957 -0.38484 -0.38191 -0.38036 -0.37469 -0.37324 -0.36554 -0.35659 -0.34992 -0.33872 -0.33644 -0.32901 -0.32427 -0.31831 -0.31383 -0.31219 -0.30680 -0.30141 -0.29200 -0.28389 -0.27955 -0.24959 -0.23061 -0.22826 -0.22475 -0.22259 -0.19484 -0.17180 -0.16709 -0.08030 -0.03840 -0.00748 0.00838 0.02562 0.05022 0.05326 0.05818 0.06501 0.07731 0.07916 0.08475 0.09440 0.09892 0.10879 0.11095 0.11972 0.12191 0.12611 0.12889 0.13286 0.13970 0.14382 0.14909 0.15282 0.15917 0.16168 0.16382 0.16910 0.17568 0.17814 0.18504 0.19261 0.19513 0.20138 0.20773 0.21303 0.21502 0.21648 0.22537 0.22806 0.23794 0.24289 0.25074 0.26272 0.26597 0.26970 0.27170 0.27549 0.27950 0.27990 0.28519 0.28827 0.29753 0.30698 0.31012 0.32046 0.32215 0.32872 0.33168 0.33467 0.34242 0.34992 0.35915 0.36635 0.36887 0.38095 0.38319 0.39265 0.39457 0.39553 0.40197 0.41238 0.41556 0.41995 0.42791 0.43385 0.44412 0.44884 0.45313 0.46565 0.47023 0.47308 0.48451 0.49072 0.49683 0.50478 0.50991 0.53171 0.53231 0.54071 0.54812 0.56935 0.58675 0.59736 0.60907 0.61815 0.62566 0.63755 0.66189 0.66858 0.68855 0.70936 0.71462 0.72864 0.73198 0.75774 0.78218 0.79188 0.81697 0.82533 0.84418 0.85567 0.85721 0.87641 0.89323 0.90512 0.90898 0.91320 0.92308 0.92655 0.93202 0.94739 0.95937 0.97904 0.98926 0.99245 1.00552 1.02353 1.04094 1.05935 1.06250 1.06870 1.07425 1.08593 1.09672 1.10074 1.11922 1.12337 1.13172 1.13684 1.15902 1.16330 1.17392 1.19523 1.20869 1.22975 1.24376 1.25921 1.28656 1.29126 1.30649 1.34610 1.37480 1.40268 1.47628 1.50214 1.54535 1.57807 1.69421 1.71536 1.82410 1.86403 1.88022 22.29034 22.42426 22.48373 22.50382 22.54397 22.55404 22.56398 22.57705 22.59084 22.60316 22.60859 22.66386 22.66926 22.67910 22.68321 22.69991 22.77595 31.45183 41.53828 41.55117 41.58618 41.60979 41.62351 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 O O O O O N 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 H H H H H H H H -0.381531 -0.283816 -0.300550 -0.237992 -0.267018 -0.001940 -0.119495 -0.080753 -0.289834 -0.512676 -0.504015 -0.528759 0.025149 -0.587220 0.246601 0.181058 -0.514546 0.200363 -0.344842 -0.342855 -0.225874 -0.222571 -0.222878 0.308730 0.255177 0.264652 0.241373 0.248935 0.248514 0.248223 0.299523 0.241037 0.249649 0.262652 0.219155 0.259132 0.236419 0.247267 0.215003 0.265279 0.311171 0.230709 0.233257 0.230140 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 O O O O O N C C C C C C C C C C C C C C C C C -0.381531 -0.283816 -0.300550 -0.237992 -0.267018 -0.001940 0.189236 0.174424 -0.025183 -0.022367 -0.007277 0.011801 0.274798 0.153718 0.246601 0.181058 0.184142 0.200363 -0.079563 -0.031684 0.004835 0.010686 0.007262 0.00000 -1.45915143e+00 -9.97209141e-01 -7.10021728e-01 2.68902107e+02 1.30509584e+01 2.14851351e+02 3.95276754e+00 8.76117611e+00 1.33349241e+02 -3.3748 -0.0004 0.0005 0.0006 2.5477 15.0240 28.9694 33.2524 38.5951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7929 32.3870 38.5481 66.8339 70.0504 88.7076 116.2800 135.6356 142.1362 155.4165 164.8633 179.8314 191.5459 229.2686 231.4576 269.7552 281.5685 298.6988 307.4692 333.3716 351.8871 373.1561 397.1722 405.7864 427.4445 439.4577 451.1285 496.6641 519.8952 539.8940 549.7489 581.7675 613.0865 627.2436 655.9168 668.2846 680.3752 703.2576 704.9427 738.6346 793.4233 797.3415 804.4066 808.1078 837.5044 868.9173 869.5126 885.5186 912.5137 934.0882 960.1138 967.8368 977.9105 980.0150 989.3787 999.4632 1013.2032 1014.6446 1018.7681 1023.7467 1045.7013 1057.2462 1065.2752 1083.1197 1089.6749 1096.4237 1113.9579 1117.5429 1147.3567 1148.3892 1159.4019 1166.9208 1173.1916 1187.4211 1198.6340 1217.3998 1228.0483 1239.9387 1245.6482 1262.4893 1281.4471 1296.4382 1305.0379 1312.9815 1319.9049 1325.8733 1338.4219 1351.1456 1389.3737 1393.7817 1411.0322 1415.5123 1438.1111 1444.6651 1447.1379 1449.9956 1466.5678 1471.6854 1478.0641 1484.5931 1498.6002 1583.1597 1610.1000 1614.6742 1635.3551 2993.8760 2994.3031 3009.1677 3011.5137 3017.0369 3025.8293 3028.2719 3065.5492 3072.2349 3088.9871 3095.3125 3097.6869 3103.4658 3122.3483 3128.0252 3128.8833 3140.7652 3146.4415 3152.0624 3161.6839 3170.2774 4.9922 5.3447 5.0665 5.2616 3.5328 4.3165 1.2462 5.1966 5.1006 3.3498 4.4539 6.0566 1.4421 4.4182 1.8599 3.3780 6.4863 2.9389 3.4006 6.1804 2.8389 4.2923 5.5963 2.8551 3.1436 4.7612 3.7761 5.3601 6.4055 4.5029 4.3112 4.5721 6.4425 3.7150 4.7080 5.7272 5.1541 5.0059 1.7269 3.8403 2.6717 2.3944 3.7697 2.0417 2.4956 1.6728 1.9486 2.9761 3.4058 3.4065 1.4139 4.0949 2.4572 5.1714 6.1226 1.3674 2.1564 1.3418 2.1518 2.4261 3.0434 2.1340 3.1110 2.2873 1.9369 2.3764 1.2954 1.4756 1.3599 1.3093 1.4150 1.6933 1.0623 1.1205 1.5796 1.1972 1.5981 1.5149 3.7334 1.8093 1.4410 1.6008 1.3956 1.5607 1.3109 1.4167 1.5362 1.4391 9.6276 1.2537 1.1633 1.1705 2.2454 1.0481 1.0918 1.0506 1.0478 1.0521 2.2564 1.0741 1.0884 6.8507 6.9140 8.2782 10.1515 1.0397 1.0713 1.0332 1.0826 1.0610 1.0606 1.0629 1.0976 1.0946 1.1028 1.1042 1.1031 1.0900 1.1008 1.0854 1.1044 1.0888 1.1037 1.0933 1.0968 1.1013 0.0024 0.0033 0.0044 0.0138 0.0102 0.0200 0.0099 0.0563 0.0607 0.0477 0.0713 0.1154 0.0312 0.1368 0.0587 0.1448 0.3030 0.1545 0.1894 0.4047 0.2071 0.3521 0.5201 0.2770 0.3384 0.5418 0.4528 0.7790 1.0201 0.7733 0.7677 0.9117 1.4268 0.8612 1.1934 1.5070 1.4057 1.4587 0.5056 1.2345 0.9909 0.8969 1.4372 0.7856 1.0313 0.7441 0.8680 1.3750 1.6709 1.7512 0.7679 2.2599 1.3845 2.9263 3.5311 0.8048 1.3043 0.8139 1.3158 1.4981 1.9608 1.4054 2.0800 1.5810 1.3550 1.6831 0.9471 1.0858 1.0547 1.0173 1.1207 1.3585 0.8615 0.9308 1.3371 1.0454 1.4200 1.3722 3.4130 1.6991 1.3941 1.5852 1.4004 1.5852 1.3456 1.4673 1.6214 1.5479 10.9498 1.4350 1.3647 1.3818 2.7361 1.2888 1.3471 1.3015 1.3278 1.3425 2.9044 1.3948 1.4402 10.1166 10.5606 12.7161 15.9957 5.4908 5.6593 5.5121 5.7848 5.6904 5.7210 5.7428 6.0775 6.0873 6.2000 6.2333 6.2363 6.1856 6.3228 6.2573 6.3705 6.3281 6.4380 6.3998 6.4597 6.5218 0.9404 2.9489 2.9250 0.5972 7.2918 1.5106 0.4718 2.5017 4.0253 2.1245 2.7579 2.2628 4.2362 9.0494 1.3240 5.6563 16.7892 3.1414 16.8508 28.7320 11.9406 2.9517 2.7711 0.0015 4.6253 46.0318 0.6008 14.6594 25.5725 3.1749 15.1010 6.3367 0.1262 4.5073 5.7121 3.6523 11.7481 14.3821 82.0201 8.7564 5.5106 18.9815 47.7681 14.1041 8.0297 0.9500 2.5556 5.7545 3.0943 4.4909 4.0832 26.4031 4.5722 8.1177 1.0563 0.5551 12.9983 0.5657 41.5264 57.8675 50.2747 10.9319 358.4208 89.6902 69.5133 125.2254 4.9804 18.5359 6.1200 1.0277 2.4841 22.1292 1.6102 34.3777 25.2208 2.5538 2.5159 34.8393 380.9136 7.2566 3.7814 6.0947 2.5927 6.1841 0.3329 5.4548 4.7818 11.6109 4.2113 5.0554 8.9565 18.1138 17.3777 13.1734 20.9249 13.0028 7.7624 8.8048 7.0656 4.4099 30.7311 42.8154 37.2079 99.8045 250.6610 58.0830 15.6006 30.5264 8.9367 18.5983 14.5800 41.7873 9.4401 10.6262 35.3023 25.7255 0.6631 15.2994 17.0251 0.9211 23.9425 13.8408 6.3580 11.6386 7.0526 34.2689 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 0.05 -0.04 0.02 0.00 0.01 -0.14 -0.03 0.03 0.07 0.03 -0.02 -0.01 -0.02 -0.03 0.26 0.02 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