Gaussian 09 GINC-KIMIK2033 CBGUSER 000036718 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32018.inp" -scrdir="/scratch/" chk=000036718.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036718 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 13 13 13 16 16 16 5 33 10 34 14 15 6 8 17 7 18 19 10 20 21 11 22 23 10 14 15 16 24 25 13 14 26 27 15 28 29 30 31 32 1.4288 0.9724 1.3813 0.971 1.2197 1.2196 1.535 1.5344 1.0965 1.5308 1.0985 1.0984 1.5034 1.0907 1.099 1.5323 1.0973 1.0947 1.3401 1.4765 1.4767 1.5208 1.0961 1.0959 1.5434 1.5102 1.0939 1.094 1.5103 1.094 1.094 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 1 1 1 6 6 8 5 5 5 7 7 18 6 6 6 10 10 20 5 5 5 11 11 22 10 10 14 2 2 7 8 8 8 16 16 24 13 13 13 14 14 26 12 12 12 15 15 28 3 3 9 4 4 9 11 11 11 30 30 31 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 6 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 14 15 15 7 9 9 16 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 9 12 12 9 13 13 30 31 32 31 32 32 107.6145 109.3259 107.8738 109.4083 107.2518 113.4026 109.5275 109.1899 113.6148 108.9723 108.8526 109.5785 110.2953 105.1761 111.7515 112.806 108.2552 111.7125 108.0138 103.8264 112.1955 109.3294 110.5093 108.4829 108.6232 107.5707 125.695 125.6675 108.6375 114.6673 121.9885 123.3323 111.4237 109.7602 110.3419 109.1635 108.7599 107.2899 106.4499 110.6665 110.6675 109.644 109.6271 109.7292 106.4538 110.6741 110.6768 109.6314 109.624 109.7241 125.3425 125.4202 109.2373 125.3579 125.4206 109.2215 110.2572 110.9916 111.0126 108.0911 108.0627 108.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 5 5 5 22 22 22 23 23 23 14 14 15 15 10 10 15 15 10 10 14 14 8 8 8 24 24 24 25 25 25 14 14 14 26 26 26 27 27 27 13 13 26 26 27 27 12 12 28 28 29 29 1 1 1 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 17 7 9 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 10 20 21 10 20 21 10 20 21 2 9 2 9 2 9 16 24 25 16 24 25 16 24 25 2 7 2 7 3 12 3 12 4 13 4 13 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 3 9 3 9 3 9 4 9 4 9 4 9 60.1877 -176.0262 -57.7104 179.2494 0.4667 -175.9111 -53.429 60.7698 62.7557 -174.7623 -60.5635 -59.4877 62.9944 177.1932 56.9366 -63.4585 178.3267 177.4049 57.0098 -61.205 -60.1644 179.4405 61.2257 -178.5766 -51.7168 62.5939 59.2766 -173.8637 -59.5529 -56.0497 70.81 -174.8792 -86.8709 91.8934 145.6788 -35.5569 32.1019 -149.1338 178.8162 57.7754 -60.2583 -60.2992 178.66 60.6263 56.3503 -64.6905 177.2757 -1.3199 -179.9959 178.665 -0.0109 -0.0302 179.9846 179.9827 -0.0025 0.0112 179.9701 179.9983 -0.0428 -179.989 60.2661 -60.2662 -58.6002 -178.3451 61.1226 58.1647 -61.5802 177.8875 -0.0693 -119.1389 118.9928 -119.1476 121.7829 -0.0855 118.9891 -0.0805 -121.9488 -179.94 0.0452 -60.196 119.7892 60.324 -119.6908 -179.9715 0.0697 -60.2231 119.8181 60.2809 -119.6779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7822 LenP2D= 25449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00271 0.00311 0.00337 0.00430 0.00491 0.00723 0.00952 0.01249 0.01564 0.01663 0.01938 0.02479 0.03195 0.03385 0.03596 0.03626 0.04034 0.04196 0.04373 0.04599 0.04762 0.04780 0.04874 0.05132 0.05303 0.05332 0.05545 0.05603 0.05687 0.07569 0.08038 0.08300 0.08339 0.08374 0.08671 0.08693 0.08929 0.10821 0.11689 0.11919 0.12068 0.12186 0.12491 0.12866 0.15975 0.16001 0.16066 0.16520 0.17351 0.19517 0.21329 0.21845 0.21961 0.22044 0.22306 0.23033 0.24615 0.24973 0.25497 0.27196 0.28222 0.28522 0.28890 0.29235 0.29258 0.30032 0.30309 0.30821 0.32031 0.33168 0.33613 0.33717 0.33864 0.34010 0.34030 0.34140 0.34170 0.34219 0.34276 0.34285 0.34298 0.34341 0.34379 0.34385 0.34427 0.34844 0.35822 0.39383 0.42144 0.52577 0.53222 0.64728 0.84149 0.90453 0.95695 RFO step: Lambda=-3.99110871D-07. 1 2 0.00121548 0.00000084 0.00000054 0.00000028 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 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 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 2.79568 1.87318 2.55700 2.03154 2.44958 2.39070 2.92652 2.90349 2.10851 2.95135 2.09561 2.08941 2.82716 2.08430 2.08909 2.91909 2.09354 2.09304 2.67154 2.73345 2.77863 2.91661 2.09768 2.08921 2.93572 2.87670 2.08812 2.08839 2.92790 2.08701 2.08731 2.08915 2.09050 2.09155 1.90502 1.88253 1.91106 1.84352 1.91121 1.98559 1.89875 1.91243 1.95554 1.91102 1.90259 1.89292 1.91764 1.88273 1.93273 1.89856 1.91095 1.89874 1.89989 1.92303 1.97513 1.88247 1.91021 1.91738 1.91262 1.86249 2.09714 2.26420 1.92173 2.03711 2.06043 2.18530 1.96149 1.90695 1.89587 1.91182 1.92326 1.86166 1.83051 1.97418 1.97402 1.91252 1.91292 1.85955 1.86307 1.96989 1.96864 1.89959 1.89937 1.86185 2.15328 2.19800 1.93191 2.23259 2.17311 1.87748 1.94408 1.93492 1.94168 1.88150 1.88202 1.87685 1.06638 -3.07208 -1.01410 3.10575 -0.00877 -2.96944 -0.86850 1.18740 1.25580 -2.92644 -0.87054 -0.88129 1.21966 -3.00762 1.14584 -0.97889 -2.99879 -3.04085 1.11761 -0.90229 -0.91132 -3.03604 1.22724 3.09870 -1.09872 1.00364 0.98726 3.07303 -1.10779 -1.06678 1.01899 3.12134 -1.55684 1.55551 2.64068 -0.53016 0.54482 -2.62602 -3.10729 1.04995 -0.97460 -1.00227 -3.12822 1.13042 1.03868 -1.08727 -3.11181 -0.00176 -3.11375 -3.12487 0.04632 0.01323 -3.12733 3.13969 -0.00087 -0.02064 3.11742 3.13797 -0.00715 -3.14140 1.04665 -1.04103 -1.01822 -3.11336 1.08214 1.02470 -1.07044 3.12506 -0.01228 -2.09844 2.07288 -2.09562 2.10140 -0.01047 2.07148 -0.01469 -2.12656 -3.13214 0.00839 -1.00794 2.13259 1.02681 -2.11584 -3.13282 0.01215 -1.00175 2.14322 1.02093 -2.11728 0.00007 -0.00006 -0.00016 -0.00019 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 0.00008 -0.00003 0.00000 -0.00009 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00007 0.00005 -0.00012 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00055 -0.00009 -0.00004 -0.00005 -0.00005 0.00000 0.00015 -0.00001 0.00001 -0.00008 -0.00003 0.00005 0.00002 0.00003 -0.00002 -0.00007 0.00014 0.00006 0.00001 0.00000 0.00000 0.00009 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00014 0.00006 -0.00004 -0.00016 -0.00001 0.00009 0.00005 0.00006 0.00001 -0.00008 0.00012 0.00000 -0.00013 0.00007 -0.00006 -0.00001 -0.00005 0.00000 0.00009 0.00003 -0.00001 0.00011 -0.00009 -0.00003 -0.00008 0.00011 0.00005 -0.00005 0.00000 -0.00002 0.00010 -0.00007 0.00006 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00010 -0.00010 0.00001 0.00003 -0.00003 -0.00001 0.00007 -0.00010 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00067 -0.00068 -0.00070 0.00077 0.00060 -0.00109 -0.00114 -0.00103 -0.00092 -0.00096 -0.00085 -0.00110 -0.00114 -0.00103 -0.00057 -0.00061 -0.00075 -0.00068 -0.00071 -0.00085 -0.00050 -0.00054 -0.00068 -0.00244 -0.00248 -0.00249 -0.00236 -0.00239 -0.00240 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0.00001 -0.00005 -0.00009 0.00005 -0.00012 0.00015 -0.00002 0.00007 -0.00010 0.00018 -0.00008 -0.00023 -0.00049 -0.00002 -0.00002 -0.00004 -0.00011 -0.00010 0.00023 -0.00006 -0.00002 -0.00020 -0.00009 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00015 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00005 0.00013 -0.00003 -0.00009 0.00002 -0.00007 -0.00020 0.00016 0.00005 -0.00001 -0.00003 0.00004 -0.00014 -0.00009 -0.00006 0.00006 0.00020 0.00002 0.00008 0.00005 0.00002 -0.00010 -0.00002 -0.00004 0.00014 -0.00014 0.00000 0.00024 0.00011 -0.00035 0.00004 0.00002 0.00006 0.00002 -0.00006 -0.00009 -0.00005 0.00004 0.00007 0.00006 -0.00006 -0.00007 0.00008 0.00004 -0.00002 0.00007 -0.00017 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00008 -0.00001 0.00007 -0.00001 0.00005 -0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00108 0.00114 0.00078 0.00075 0.00092 0.00064 0.00061 0.00078 0.00078 0.00074 0.00092 0.00099 0.00102 0.00103 0.00109 0.00112 0.00113 0.00099 0.00102 0.00104 -0.00057 -0.00063 -0.00070 -0.00064 -0.00070 -0.00076 -0.00066 -0.00072 -0.00079 -0.00130 -0.00135 -0.00114 -0.00120 -0.00132 -0.00138 0.00012 0.00006 0.00012 0.00018 0.00011 0.00018 0.00006 -0.00001 0.00006 0.00030 0.00036 0.00027 0.00033 -0.00122 0.00040 -0.00119 0.00042 -0.00157 0.00046 -0.00159 0.00043 -0.00029 -0.00025 -0.00024 -0.00022 -0.00019 -0.00018 -0.00036 -0.00032 -0.00031 0.00128 0.00113 0.00111 0.00122 0.00106 0.00104 0.00122 0.00107 0.00105 0.00059 -0.00107 0.00065 -0.00102 0.00057 -0.00110 0.00085 -0.00108 0.00098 -0.00096 0.00094 -0.00100 2.79586 1.87310 2.55677 2.03105 2.44955 2.39069 2.92648 2.90338 2.10841 2.95158 2.09554 2.08939 2.82697 2.08421 2.08913 2.91910 2.09352 2.09303 2.67153 2.73361 2.77854 2.91663 2.09767 2.08920 2.93574 2.87665 2.08814 2.08837 2.92784 2.08698 2.08727 2.08912 2.09049 2.09154 1.90504 1.88245 1.91111 1.84364 1.91118 1.98550 1.89877 1.91236 1.95534 1.91118 1.90265 1.89291 1.91760 1.88277 1.93259 1.89847 1.91089 1.89880 1.90009 1.92305 1.97521 1.88252 1.91023 1.91728 1.91259 1.86245 2.09727 2.26406 1.92173 2.03735 2.06053 2.18495 1.96154 1.90697 1.89593 1.91184 1.92320 1.86157 1.83046 1.97422 1.97409 1.91258 1.91287 1.85948 1.86315 1.96993 1.96861 1.89966 1.89920 1.86186 2.15326 2.19801 1.93191 2.23253 2.17319 1.87746 1.94416 1.93491 1.94172 1.88144 1.88198 1.87683 1.06639 -3.07206 -1.01412 3.10682 -0.00763 -2.96866 -0.86775 1.18833 1.25644 -2.92584 -0.86976 -0.88051 1.22040 -3.00670 1.14683 -0.97787 -2.99776 -3.03977 1.11872 -0.90117 -0.91032 -3.03502 1.22828 3.09813 -1.09935 1.00294 0.98663 3.07234 -1.10856 -1.06745 1.01826 3.12055 -1.55813 1.55415 2.63954 -0.53136 0.54350 -2.62740 -3.10717 1.05001 -0.97447 -1.00209 -3.12810 1.13060 1.03874 -1.08728 -3.11176 -0.00146 -3.11339 -3.12460 0.04665 0.01202 -3.12693 3.13850 -0.00045 -0.02221 3.11788 3.13637 -0.00672 3.14150 1.04640 -1.04127 -1.01845 -3.11355 1.08196 1.02434 -1.07077 3.12475 -0.01099 -2.09731 2.07399 -2.09440 2.10246 -0.00942 2.07270 -0.01362 -2.12551 -3.13155 0.00732 -1.00730 2.13157 1.02738 -2.11694 -3.13196 0.01107 -1.00077 2.14227 1.02187 -2.11828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000031 0.004977 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.561124e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 13 13 13 16 16 16 5 33 10 34 14 15 6 8 17 7 18 19 10 20 21 11 22 23 10 14 15 16 24 25 13 14 26 27 15 28 29 30 31 32 1.4794 0.9912 1.3531 1.075 1.2963 1.2651 1.5486 1.5365 1.1158 1.5618 1.1089 1.1057 1.4961 1.103 1.1055 1.5447 1.1079 1.1076 1.4137 1.4465 1.4704 1.5434 1.11 1.1056 1.5535 1.5223 1.105 1.1051 1.5494 1.1044 1.1046 1.1055 1.1062 1.1068 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 1 1 1 6 6 8 5 5 5 7 7 18 6 6 6 10 10 20 5 5 5 11 11 22 10 10 14 2 2 7 8 8 8 16 16 24 13 13 13 14 14 26 12 12 12 15 15 28 3 3 9 4 4 9 11 11 11 30 30 31 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 6 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 14 15 15 7 9 9 16 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 9 12 12 9 13 13 30 31 32 31 32 32 109.1498 107.8609 109.4959 105.6258 109.5045 113.7657 108.7905 109.5743 112.0441 109.4935 109.0107 108.4565 109.8725 107.8724 110.7371 108.7796 109.4895 108.7897 108.8558 110.1813 113.1665 107.8573 109.4469 109.8575 109.5848 106.7128 120.1571 129.729 110.1069 116.7176 118.0537 125.2085 112.3854 109.2603 108.6253 109.5393 110.1948 106.6655 104.8804 113.1119 113.1031 109.5792 109.6025 106.5444 106.7459 112.8664 112.7945 108.8387 108.8257 106.6763 123.3739 125.936 110.6901 127.9181 124.5101 107.5714 111.3878 110.8629 111.2499 107.802 107.8315 107.5358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 5 5 5 22 22 22 23 23 23 14 14 15 15 10 10 15 15 10 10 14 14 8 8 8 24 24 24 25 25 25 14 14 14 26 26 26 27 27 27 13 13 26 26 27 27 12 12 28 28 29 1 1 1 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 8 17 7 9 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 10 20 21 10 20 21 10 20 21 2 9 2 9 2 9 16 24 25 16 24 25 16 24 25 2 7 2 7 3 12 3 12 4 13 4 13 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 3 9 3 9 3 9 4 9 4 9 4 61.0993 -176.017 -58.1038 177.9461 -0.5025 -170.1365 -49.7613 68.0332 71.9519 -167.6729 -49.8783 -50.4939 69.8813 -172.3242 65.6519 -56.0861 -171.8179 -174.2279 64.0341 -51.6977 -52.2146 -173.9525 70.3157 177.5424 -62.9518 57.5043 56.5661 176.0719 -63.472 -61.1222 58.3837 178.8398 -89.2003 89.124 151.2999 -30.3758 31.2159 -150.4599 -178.0346 60.1577 -55.8402 -57.4259 -179.2336 64.7685 59.512 -62.2957 -178.2937 -0.1007 -178.4047 -179.042 2.6541 0.7582 -179.183 179.8911 -0.0501 -1.1826 178.6152 179.7922 -0.4099 180.0113 59.9687 -59.6466 -58.3399 -178.3825 62.0022 58.7107 -61.3319 179.0528 -0.7035 -120.232 118.7671 -120.0702 120.4012 -0.5997 118.6868 -0.8417 -121.8426 -179.4584 0.4809 -57.751 122.1884 58.8321 -121.2285 -179.4972 0.6963 -57.3959 122.7976 58.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 208.12599999999992 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481822 0.000000 7.524240 2.798702 0.000000 5.096166 4.342125 4.705660 0.000000 1.428788 4.594559 6.729232 4.123809 0.000000 2.396685 3.226435 5.231927 3.366030 1.535043 0.000000 3.783261 2.429287 4.466194 2.850263 2.565637 1.530837 0.000000 2.419225 5.481435 7.297358 3.684118 1.534355 2.565464 3.121991 0.000000 5.668196 2.380119 2.398150 2.398458 4.721837 3.355634 2.504065 5.025960 0.000000 4.907457 1.381256 2.965424 2.965376 3.893642 2.511867 1.503410 4.486839 1.340119 0.000000 2.905245 6.882729 8.818399 5.090653 2.545298 3.924929 4.544059 1.532305 6.552287 5.968668 0.000000 7.748512 4.399937 2.429703 3.628564 6.946361 5.607711 4.913762 7.044658 2.435164 3.730518 8.546893 0.000000 7.070783 4.793138 3.628478 2.429774 6.243497 5.117429 4.501919 6.051074 2.435236 3.730490 7.486404 1.543362 0.000000 6.959966 2.933577 1.219697 3.574270 6.117285 4.675925 3.898085 6.480869 1.476482 2.506970 8.010965 1.510194 2.445955 0.000000 5.728893 3.771436 3.574306 1.219619 4.796483 3.699455 3.027803 4.666297 1.476715 2.506872 6.143602 2.446135 1.510342 2.398806 0.000000 4.319817 7.895129 9.576301 5.358935 3.893484 5.087836 5.474665 2.522514 7.211012 6.833003 1.520782 8.972012 7.735591 8.648449 6.533461 0.000000 2.042762 4.687098 7.110534 4.852701 1.096459 2.164202 2.808475 2.159271 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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0.88440 1.11931 1.10473 1.24351 0.25602 0.33282 0.48294 1.13242 0.85927 0.96783 0.85141 1.24807 1.14131 1.02500 0.36608 0.26782 0.36336 1.13243 0.85922 0.97030 0.85307 1.10184 1.30544 1.00162 0.21181 0.39798 0.34940 1.17440 0.81406 0.74256 0.54263 0.85563 0.92334 0.78266 0.04448 0.17462 -0.01263 1.17429 0.81408 0.72950 0.63205 0.86645 0.92868 0.87799 0.07942 0.20073 0.16826 1.17416 0.81413 0.72302 0.67198 0.84160 0.97552 0.90035 0.07208 0.19390 0.14655 1.17425 0.81418 0.72865 0.60404 0.88440 0.86969 0.92989 0.07065 0.08431 0.21652 1.17414 0.81389 0.73831 0.42686 0.90813 0.91567 0.87191 -0.02146 -0.00238 0.28367 1.17458 0.81370 0.78716 0.32998 0.95136 0.80753 0.72430 -0.04297 0.03253 0.13868 1.17424 0.81427 0.72441 0.59520 0.86808 0.87955 0.93131 0.10559 0.07231 0.20607 1.17419 0.81417 0.72554 0.62429 0.90818 0.86462 0.93877 0.13254 0.07190 0.24803 1.17420 0.81416 0.72639 0.61915 0.85885 0.91279 0.93896 0.04853 0.15013 0.25282 1.17456 0.81374 0.79252 0.29699 0.90699 0.89388 0.69722 0.12666 0.04906 0.15559 1.17455 0.81367 0.79039 0.33289 0.88557 0.91205 0.70340 0.05015 0.18023 0.15685 1.17422 0.81433 0.72641 0.67071 0.92029 0.88356 0.91915 0.22344 0.14771 0.22305 0.52540 0.29287 0.51825 0.27300 0.51393 0.23267 0.50922 0.20017 0.51245 0.25935 0.51431 0.27015 0.51898 0.27800 0.52030 0.29321 0.51647 0.24286 0.51147 0.22724 0.51148 0.22748 0.51173 0.22705 0.51173 0.22643 0.51628 0.26672 0.51539 0.26804 0.51607 0.27812 0.50011 0.16394 0.47210 0.14286 1.4863 0.0054 0.3726 1.5323 -103.4208 -93.9802 -94.9418 14.1413 -5.5133 0.5563 -5.9732 3.4674 2.5058 14.1413 -5.5133 0.5563 44.9326 -24.2747 -0.2935 12.6031 35.4211 13.2615 27.6281 -1.4651 -14.6331 -1.7983 -5609.6389 -1227.7015 -328.8927 187.5368 -29.7556 103.3881 31.2387 6.1218 -4.5183 -1029.8841 -939.4124 -240.8529 -20.2803 40.4431 22.1519 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 0 208.12599999999992 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544747 0.000000 7.467991 2.513356 0.000000 5.557993 4.480385 4.805930 0.000000 1.479410 4.602361 6.619518 4.512050 0.000000 2.473097 3.256802 5.110344 3.660335 1.548647 0.000000 3.863644 2.426803 4.368134 3.160692 2.579348 1.561789 0.000000 2.402889 5.564358 7.340491 4.136347 1.536461 2.583957 3.224306 0.000000 5.829995 2.372503 2.415676 2.459441 4.808836 3.408723 2.583731 5.198400 0.000000 4.980375 1.353105 2.873214 3.152765 3.895481 2.516358 1.496070 4.578032 1.413718 0.000000 2.973783 6.898093 8.816550 5.534238 2.571823 3.961586 4.564571 1.544718 6.696874 5.999729 0.000000 7.991478 4.282624 2.512726 3.710216 7.112158 5.694037 5.023045 7.357229 2.442460 3.776773 8.872405 0.000000 7.457812 4.754649 3.701390 2.494411 6.540614 5.304295 4.700250 6.483384 2.436832 3.827572 7.952115 1.553514 0.000000 7.038074 2.777332 1.296260 3.617728 6.125178 4.644731 3.890074 6.613830 1.446481 2.479017 8.122279 1.522284 2.438314 0.000000 6.061709 3.787419 3.629068 1.265106 5.046747 3.868638 3.217855 5.011786 1.470389 2.611110 6.488927 2.490181 1.549376 2.390959 0.000000 4.348324 8.002269 9.713286 5.817817 3.943632 5.149078 5.588732 2.565962 7.435106 6.957043 1.543404 9.416885 8.299307 8.871346 6.944098 0.000000 2.129759 4.630979 6.895383 5.177609 1.115774 2.180924 2.736231 2.180453 5.243943 4.126786 2.762739 7.649455 7.178796 6.534839 5.650391 4.222785 0.000000 2.640845 3.005870 4.950739 4.529265 2.185003 1.108947 2.183017 3.518980 3.744841 2.721868 4.751374 5.935055 5.809883 4.745044 4.496071 6.059500 2.576570 0.000000 2.778350 3.710746 5.069121 3.120917 2.176315 1.105669 2.199018 2.750704 3.215315 2.778759 4.235305 5.237707 4.706864 4.418181 3.374712 5.215594 3.089015 1.790212 0.000000 4.223549 3.288636 4.867020 2.476454 2.833405 2.182849 1.102965 2.909010 2.730054 2.125499 4.234340 5.026877 4.404662 4.147218 2.872127 5.002167 3.078251 3.087437 2.507943 0.000000 4.104205 2.540175 4.827184 4.152954 2.801543 2.193942 1.105497 3.604156 3.413495 2.128236 4.691828 5.829321 5.636411 4.576336 4.193794 5.823729 2.496884 2.533670 3.107089 1.811068 0.000000 2.576710 5.909121 7.402150 3.890111 2.152207 2.839618 3.689424 1.107856 5.209266 4.833423 2.185432 7.148448 6.174700 6.574749 4.821043 2.795590 3.079682 3.761695 2.561639 3.344622 4.312216 0.000000 3.372441 5.264156 6.943439 3.482844 2.172698 2.768042 2.840453 1.107590 4.701855 4.172109 2.181722 6.837938 5.906084 6.147654 4.422010 2.807714 2.578816 3.824654 2.955680 2.200464 3.238597 1.777593 0.000000 3.410604 6.864176 8.958347 6.005660 2.819072 4.228154 4.597596 2.179354 6.941965 6.089316 1.110046 9.227410 8.399507 8.361498 6.886768 2.181812 2.550788 4.939077 4.744275 4.325073 4.464342 3.098186 2.525562 0.000000 2.587924 7.349727 9.303656 6.252875 2.773502 4.252749 5.148404 2.167779 7.285526 6.544398 1.105560 9.454729 8.590562 8.669956 7.147322 2.186881 3.022331 4.862370 4.493195 4.995714 5.273999 2.534618 3.085567 1.777177 0.000000 8.939048 4.819052 2.838917 4.436996 7.972631 6.574856 5.722843 8.189131 3.192711 4.444287 9.674417 1.104983 2.232046 2.160026 3.266180 10.176502 8.423841 6.821265 6.209459 5.677605 6.419504 8.050142 7.575254 9.960397 10.321941 0.000000 8.325598 4.829574 2.845527 4.424322 7.610426 6.153500 5.711033 7.926144 3.186765 4.446337 9.462768 1.105130 2.232050 2.160433 3.256486 10.037970 8.224537 6.275253 5.594086 5.815806 6.555452 7.613213 7.525591 9.890078 9.950957 1.771374 0.000000 7.529907 5.483195 4.430514 2.807808 6.779282 5.598735 5.277588 6.645996 3.188545 4.523565 8.102306 2.228559 1.104396 3.215835 2.173780 8.374452 7.548491 6.103829 4.817949 4.979571 6.298445 6.158575 6.188241 8.678275 8.659052 2.992337 2.416349 0.000000 8.186006 5.456567 4.415945 2.813981 7.165331 6.040821 5.271030 6.940669 3.178421 4.503356 8.331739 2.227794 1.104559 3.204931 2.173731 8.525243 7.745835 6.646157 5.504526 4.798433 6.136850 6.676276 6.231427 8.740344 9.066360 2.415212 2.999176 1.771965 0.000000 5.020306 8.944910 10.748468 6.911191 4.766109 6.089698 6.544856 3.530691 8.497321 7.955455 2.201993 10.511144 9.396853 9.938176 8.037389 1.105529 4.897654 6.934773 6.226637 5.997247 6.669037 3.814555 3.821735 2.529007 2.539175 11.259066 11.139361 9.474646 9.600262 0.000000 4.466325 8.288626 9.807403 5.695917 4.251939 5.320515 5.911930 2.830143 7.491327 7.173025 2.195901 9.304794 8.110813 8.891134 6.858008 1.106245 4.775189 6.238684 5.159843 5.312671 6.324766 2.606211 3.174930 3.107191 2.548322 10.115517 9.842037 8.042306 8.361740 1.787114 0.000000 4.987759 7.849863 9.467455 5.409266 4.277198 5.292888 5.427756 2.833781 7.144262 6.748158 2.201219 9.059665 7.893979 8.577099 6.571984 1.106802 4.487474 6.291782 5.371636 4.674571 5.656902 3.152463 2.623184 2.551130 3.113243 9.731560 9.767187 8.049793 7.992086 1.787900 1.785108 0.000000 0.991244 5.348405 7.339110 6.096961 2.033059 2.660016 4.051283 3.279041 5.983446 5.021090 3.844617 8.142634 7.790694 7.075817 6.427652 5.281262 2.383709 2.402455 3.111466 4.634842 4.166143 3.511387 4.150449 4.107220 3.420040 9.085309 8.421794 7.901110 8.587425 5.902347 5.447233 5.902230 0.000000 6.425686 1.075046 1.517791 4.760378 5.548225 4.111588 3.333763 6.450522 2.358419 1.969497 7.844798 3.660175 4.453371 2.151385 3.823438 8.888311 5.665242 3.834187 4.360648 4.065485 3.573671 6.684087 6.119826 7.870095 8.297453 4.107369 4.116799 5.200148 5.177682 9.866567 9.103975 8.704203 6.217036 0.000000 0.9143500 0.2316885 0.1978265 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7768 LenP2D= 25164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.571563540963 -767.697117252830 -0.125553711867 -767.827102239585 -0.129984986755 -765.561007697684 2.266094541901 -767.685540767131 -2.124533069447 -767.917062669507 -0.231521902376 -767.909509580195 0.007553089312 -767.971267684866 -0.061758104671 -767.987106580104 -0.015838895239 -767.987790650358 -0.000684070254 -767.987844770819 -0.000054120461 -767.987856083540 -0.000011312721 -767.988014498871 -0.000158415331 -767.988014304319 0.000000194551 -767.988014689137 -0.000000384818 -767.988014737139 -0.000000048002 -767.988014756140 -0.000000019001 -767.988014757104 -0.000000000965 -767.988014757154 -0.000000000049 -767.988014757147 0.000000000007 -767.988014757 20 7.653983457080e+02 -4.033381035179e+03 1.380738953753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84763879e-01 2.14072002e-03 1.46608758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018954169 0.010946984 -0.022086463 -0.032153276 0.005567321 0.006226865 0.042638179 -0.068431264 0.006094171 -0.059777906 0.029914340 0.004372259 0.013010141 0.009811061 0.014707114 0.001552767 0.005291014 -0.004571623 0.004606051 -0.017458578 0.015486935 -0.007788047 -0.007339067 -0.008474521 0.038057476 0.039898303 -0.016446961 -0.034198662 -0.036500546 0.016205023 0.000933472 0.000577781 -0.001652467 -0.003640010 0.010381865 -0.001261033 0.013780204 -0.001405932 -0.002282229 -0.047523696 0.048612260 -0.001945197 0.037617379 -0.027142988 -0.000426909 -0.003844729 0.002346345 0.001981159 -0.000148171 -0.004992948 0.014320628 0.002508831 -0.008215216 0.000587794 -0.000842538 0.006260970 -0.002818060 0.002297544 0.009845979 -0.006963658 0.000898665 -0.009035532 0.002894324 0.004986951 0.003411257 -0.004036000 0.005147995 0.000607639 0.005277782 -0.002901505 -0.006752301 0.004874084 -0.000377906 -0.004695503 -0.005052158 0.008529411 -0.000486351 0.000926118 0.007678878 -0.001593262 -0.003512342 -0.003606658 0.006809320 -0.003087813 -0.002755003 0.007792994 0.001239484 -0.007243951 0.002898566 0.001137435 0.002180501 0.005571944 -0.004163450 0.002911203 0.003580210 0.006447804 0.001443306 -0.015166130 -0.007023251 0.034977271 -0.000910532 -0.006974844 0.068431264 0.017271524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.013973432243 -768.014063617007 -0.000090184763 -768.014060626100 0.000002990907 -768.014064287916 -0.000003661816 -768.014130448610 -0.000066160694 -768.014130429255 0.000000019355 -768.014130612387 -0.000000183132 -768.014130646512 -0.000000034125 -768.014130671537 -0.000000025025 -768.014130671930 -0.000000000394 -768.014130672009 -0.000000000079 -768.014130672001 0.000000000008 -768.014130672 12 7.643232931775e+02 -3.994337312254e+03 1.361800031921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817667 -18.784875 -18.759661 -18.758263 -10.022484 -10.009256 -9.998956 -9.954020 -9.928973 -9.928614 -9.922257 -9.921228 -9.912995 -9.885567 -9.881318 -9.873577 -1.013528 -0.965634 -0.951903 -0.926169 -0.787108 -0.748949 -0.714249 -0.694094 -0.654968 -0.628651 -0.609704 -0.566958 -0.543255 -0.534159 -0.519432 -0.511056 -0.467593 -0.449710 -0.437535 -0.424012 -0.416826 -0.411496 -0.405627 -0.390115 -0.382316 -0.375438 -0.370301 -0.367622 -0.359241 -0.354564 -0.345438 -0.339977 -0.332295 -0.329618 -0.320615 -0.314124 -0.306986 -0.294223 -0.283182 -0.274332 -0.267641 -0.241184 -0.240534 -0.219772 -0.207317 -0.116700 -0.076635 0.035598 0.042927 0.069043 0.077014 0.079817 0.090589 0.096195 0.104536 0.107345 0.110116 0.115691 0.134656 0.137396 0.138306 0.144568 0.156824 0.162144 0.167881 0.174454 0.177497 0.182357 0.187592 0.198253 0.205236 0.210772 0.215893 0.221589 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29.117088 15.956302 15.955526 15.955711 15.960598 15.950595 15.955968 15.955155 15.956081 15.956814 15.956788 15.958660 15.957710 2.473332 2.685570 2.635299 2.517004 1.623289 1.496258 1.525512 1.473476 1.538691 1.673287 1.513447 1.605907 1.617291 1.497607 1.647075 1.269044 1.404463 0.948583 1.825905 1.271247 1.442241 1.712717 1.387644 1.096205 1.501461 1.379295 1.241639 1.417051 1.863120 1.856346 1.461658 1.302536 1.985709 1.661029 1.155043 1.280543 1.602381 1.674517 1.237623 1.194611 1.638189 2.390414 1.938089 2.205804 2.349522 2.003872 2.106719 1.725885 1.603460 1.808062 1.005916 1.328991 1.379154 1.227266 1.228199 1.239260 1.171429 1.378076 1.354592 1.345312 1.256862 1.043826 1.655570 1.515654 1.615685 1.706577 1.190040 1.235059 1.065907 1.635802 1.010899 1.543557 1.538296 1.840046 1.296358 1.619664 1.642762 1.258367 1.452932 1.484243 2.306105 1.796922 1.241338 1.545336 1.951119 1.588975 1.591032 1.391631 1.682829 1.550848 2.083810 1.583104 1.903048 1.769397 1.448192 1.903709 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85944 0.94585 0.92699 1.25051 1.06491 1.11401 0.49467 0.28519 0.37634 1.13234 0.85936 0.95351 0.89800 1.14723 1.10882 1.18538 0.29175 0.31579 0.46366 1.13248 0.85924 0.96274 0.89818 1.25581 1.06172 1.06622 0.43052 0.24066 0.40726 1.13253 0.85916 0.97456 0.86967 1.09838 1.26977 1.00076 0.26168 0.39061 0.36295 1.17449 0.81405 0.74221 0.56456 0.84162 0.90572 0.77701 0.03276 0.15769 0.01698 1.17434 0.81411 0.72826 0.64813 0.85545 0.93200 0.86075 0.07813 0.21256 0.14035 1.17421 0.81414 0.72339 0.67856 0.84159 0.96894 0.89032 0.07327 0.21411 0.13490 1.17428 0.81419 0.72797 0.61119 0.87848 0.86262 0.92624 0.07690 0.08566 0.20980 1.17417 0.81397 0.73912 0.44346 0.89450 0.90477 0.87370 -0.04073 -0.00835 0.29347 1.17465 0.81370 0.79268 0.34260 0.94335 0.81350 0.69408 -0.07263 0.03124 0.14079 1.17429 0.81429 0.72360 0.61015 0.86166 0.87394 0.92012 0.10422 0.08883 0.18302 1.17423 0.81420 0.72418 0.64976 0.90813 0.84751 0.93540 0.13952 0.06915 0.23554 1.17426 0.81419 0.72459 0.64416 0.84491 0.90195 0.93400 0.06977 0.14419 0.24588 1.17464 0.81378 0.78937 0.33633 0.91318 0.86321 0.68559 0.10027 0.00652 0.17024 1.17463 0.81371 0.78672 0.37756 0.87140 0.89756 0.69057 0.05927 0.15921 0.16753 1.17426 0.81436 0.72469 0.68611 0.91144 0.87267 0.91570 0.21783 0.14973 0.23143 0.51593 0.31457 0.51281 0.27280 0.51033 0.24484 0.50437 0.22151 0.50784 0.25962 0.50984 0.27827 0.51366 0.28296 0.51434 0.30587 0.51203 0.25258 0.50605 0.23376 0.50608 0.23302 0.50718 0.23484 0.50709 0.23431 0.51148 0.27375 0.51072 0.27438 0.51095 0.28224 0.49054 0.17657 0.42160 0.19715 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450279 -0.355847 -0.314837 -0.220054 -0.027075 -0.444080 -0.513434 -0.367329 -0.088085 0.326043 -0.354120 -0.497619 -0.497903 0.146878 0.001840 -0.698216 0.169506 0.214384 0.244824 0.274124 0.232543 0.211895 0.203374 0.179785 0.235387 0.260195 0.260899 0.257974 0.258602 0.214771 0.214901 0.206810 0.332887 0.381255 0.00000 6.06780320e-01 -5.94166331e-02 1.15579158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5423 -0.1510 0.2938 1.5773 -99.9214 -97.9154 -95.5417 15.2404 -5.8418 0.4437 -2.1285 -0.1226 2.2511 15.2404 -5.8418 0.4437 71.0637 -30.9269 -1.3691 3.9852 45.6319 12.2174 26.1563 -4.0202 -15.5050 -2.3279 -5832.4797 -1256.6899 -335.9023 181.5482 -42.3084 87.9640 20.7209 14.9848 -15.5490 -1108.1188 -1001.1560 -239.2267 -21.1170 39.1480 12.9905 0 -768.0141307 8.191E-9 6.246E-5 -1.5825133,-0.0911316,1.673645,11.3308819,-4.3432099,0.3298743 C01 [X(C12H18O4)] 0.6067803 -0.0594166 0.1155792 @ -0.000016813 -0.000071409 -0.000069132 0.000110056 0.000130575 -0.000066260 0.000016513 0.000010951 0.000055657 0.000000662 -0.000051797 -0.000098707 0.000031828 0.000027072 0.000105090 -0.000040164 -0.000027030 -0.000105291 0.000134815 0.000108904 0.000071091 0.000036853 -0.000063708 -0.000009277 -0.000109116 0.000042569 -0.000029677 -0.000012082 -0.000223212 0.000024719 0.000026405 0.000007653 -0.000007522 0.000034208 -0.000018523 0.000055231 -0.000047951 -0.000016429 -0.000089696 0.000049419 -0.000003171 -0.000216197 0.000031564 0.000092553 0.000273450 -0.000013656 -0.000004256 -0.000004869 -0.000004259 0.000022761 -0.000016093 0.000015506 0.000026709 0.000012544 0.000006139 0.000003891 0.000004709 0.000002382 -0.000032807 -0.000001976 -0.000032775 -0.000016638 0.000018361 -0.000015973 0.000003445 -0.000002016 0.000000573 0.000002193 -0.000020050 -0.000005714 -0.000000300 -0.000007099 -0.000010554 -0.000005583 0.000003606 0.000020358 0.000014434 0.000001983 0.000000513 -0.000018640 0.000019858 0.000015089 -0.000001219 -0.000001290 -0.000025992 -0.000028420 -0.000005928 0.000001626 0.000013768 -0.000014535 -0.000001739 -0.000000311 -0.000008900 -0.000008458 0.000010187 -0.000008599 -0.000013587 0.000045419 0.000023076 -0.000175675 0.000020367 0.000113738 208.12599999999992 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036718 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9756.inp" -scrdir="/scratch/" chk=000036718-Freq.chk nprocshared=8 mem=31GB #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 000036718 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000067 0.076923 0.029455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.898629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.1998705176 196 456 196 61 61 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 34 34 34 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 0 208.12599999999992 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.544747 0.000000 7.467991 2.513357 0.000000 5.557994 4.480385 4.805930 0.000000 1.479410 4.602361 6.619518 4.512051 0.000000 2.473097 3.256802 5.110344 3.660335 1.548647 0.000000 3.863644 2.426803 4.368134 3.160692 2.579349 1.561790 0.000000 2.402889 5.564358 7.340491 4.136348 1.536461 2.583956 3.224306 0.000000 5.829995 2.372504 2.415676 2.459440 4.808837 3.408723 2.583731 5.198399 0.000000 4.980376 1.353105 2.873214 3.152765 3.895482 2.516359 1.496070 4.578032 1.413718 0.000000 2.973783 6.898092 8.816550 5.534239 2.571823 3.961586 4.564572 1.544718 6.696874 5.999730 0.000000 7.991477 4.282623 2.512726 3.710215 7.112158 5.694037 5.023044 7.357229 2.442460 3.776772 8.872404 0.000000 7.457812 4.754648 3.701390 2.494411 6.540615 5.304295 4.700250 6.483384 2.436832 3.827572 7.952115 1.553513 0.000000 7.038075 2.777333 1.296260 3.617728 6.125179 4.644731 3.890074 6.613830 1.446481 2.479017 8.122279 1.522283 2.438313 0.000000 6.061708 3.787419 3.629068 1.265106 5.046747 3.868638 3.217854 5.011785 1.470388 2.611109 6.488927 2.490181 1.549377 2.390959 0.000000 4.348324 8.002268 9.713286 5.817817 3.943631 5.149078 5.588732 2.565962 7.435105 6.957043 1.543404 9.416884 8.299307 8.871346 6.944098 0.000000 2.129759 4.630979 6.895383 5.177610 1.115774 2.180924 2.736232 2.180453 5.243943 4.126787 2.762740 7.649455 7.178797 6.534840 5.650391 4.222785 0.000000 2.640846 3.005869 4.950739 4.529265 2.185003 1.108947 2.183017 3.518980 3.744841 2.721868 4.751374 5.935054 5.809882 4.745045 4.496070 6.059500 2.576570 0.000000 2.778351 3.710745 5.069120 3.120917 2.176315 1.105668 2.199018 2.750704 3.215314 2.778759 4.235305 5.237706 4.706863 4.418181 3.374711 5.215594 3.089015 1.790211 0.000000 4.223550 3.288636 4.867020 2.476454 2.833406 2.182849 1.102965 2.909010 2.730054 2.125499 4.234340 5.026876 4.404662 4.147218 2.872126 5.002167 3.078252 3.087437 2.507942 0.000000 4.104205 2.540175 4.827184 4.152955 2.801543 2.193943 1.105497 3.604156 3.413495 2.128237 4.691828 5.829321 5.636411 4.576336 4.193794 5.823729 2.496884 2.533671 3.107089 1.811069 0.000000 2.576710 5.909121 7.402150 3.890112 2.152207 2.839618 3.689424 1.107857 5.209266 4.833424 2.185432 7.148448 6.174700 6.574750 4.821043 2.795590 3.079683 3.761695 2.561639 3.344622 4.312216 0.000000 3.372441 5.264155 6.943439 3.482844 2.172698 2.768042 2.840453 1.107590 4.701855 4.172109 2.181723 6.837937 5.906084 6.147654 4.422010 2.807714 2.578817 3.824654 2.955681 2.200464 3.238597 1.777594 0.000000 3.410604 6.864176 8.958347 6.005661 2.819072 4.228154 4.597597 2.179354 6.941966 6.089316 1.110047 9.227409 8.399508 8.361498 6.886768 2.181812 2.550788 4.939077 4.744275 4.325074 4.464342 3.098187 2.525562 0.000000 2.587924 7.349726 9.303656 6.252875 2.773502 4.252748 5.148404 2.167779 7.285526 6.544398 1.105560 9.454729 8.590562 8.669957 7.147322 2.186881 3.022331 4.862370 4.493195 4.995714 5.273999 2.534619 3.085568 1.777178 0.000000 8.939048 4.819051 2.838917 4.436995 7.972630 6.574856 5.722842 8.189130 3.192710 4.444286 9.674417 1.104983 2.232045 2.160024 3.266179 10.176501 8.423841 6.821264 6.209458 5.677604 6.419503 8.050141 7.575253 9.960397 10.321940 0.000000 8.325599 4.829574 2.845527 4.424322 7.610426 6.153500 5.711032 7.926144 3.186765 4.446337 9.462769 1.105130 2.232049 2.160433 3.256486 10.037969 8.224537 6.275253 5.594085 5.815805 6.555452 7.613213 7.525591 9.890078 9.950957 1.771373 0.000000 7.529908 5.483194 4.430514 2.807807 6.779282 5.598735 5.277588 6.645996 3.188545 4.523565 8.102306 2.228559 1.104395 3.215835 2.173780 8.374452 7.548491 6.103828 4.817948 4.979570 6.298445 6.158575 6.188241 8.678275 8.659052 2.992337 2.416349 0.000000 8.186006 5.456568 4.415945 2.813981 7.165332 6.040821 5.271030 6.940670 3.178422 4.503356 8.331740 2.227794 1.104560 3.204931 2.173732 8.525243 7.745836 6.646157 5.504526 4.798433 6.136851 6.676276 6.231428 8.740345 9.066360 2.415212 2.999176 1.771965 0.000000 5.020306 8.944910 10.748468 6.911192 4.766109 6.089698 6.544857 3.530691 8.497321 7.955455 2.201993 10.511144 9.396854 9.938177 8.037389 1.105529 4.897654 6.934774 6.226637 5.997247 6.669037 3.814556 3.821736 2.529008 2.539176 11.259066 11.139361 9.474647 9.600262 0.000000 4.466325 8.288626 9.807403 5.695918 4.251939 5.320515 5.911930 2.830144 7.491327 7.173026 2.195901 9.304794 8.110813 8.891135 6.858008 1.106245 4.775190 6.238684 5.159844 5.312671 6.324767 2.606212 3.174931 3.107191 2.548323 10.115517 9.842037 8.042306 8.361740 1.787114 0.000000 4.987759 7.849863 9.467455 5.409267 4.277198 5.292887 5.427756 2.833781 7.144262 6.748158 2.201219 9.059665 7.893979 8.577099 6.571984 1.106802 4.487474 6.291782 5.371636 4.674571 5.656902 3.152464 2.623184 2.551130 3.113243 9.731559 9.767187 8.049792 7.992086 1.787900 1.785108 0.000000 0.991245 5.348405 7.339110 6.096962 2.033059 2.660015 4.051284 3.279042 5.983446 5.021091 3.844617 8.142633 7.790695 7.075818 6.427652 5.281262 2.383709 2.402455 3.111467 4.634842 4.166143 3.511388 4.150449 4.107220 3.420040 9.085309 8.421794 7.901110 8.587426 5.902348 5.447234 5.902230 0.000000 6.425685 1.075046 1.517791 4.760378 5.548225 4.111588 3.333763 6.450521 2.358419 1.969497 7.844798 3.660175 4.453371 2.151385 3.823437 8.888311 5.665242 3.834187 4.360647 4.065485 3.573671 6.684086 6.119826 7.870095 8.297452 4.107369 4.116798 5.200148 5.177683 9.866567 9.103975 8.704203 6.217035 0.000000 C12H18O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,11,8,6,7,12,13,5,10,14,15,9,1,2,3,4/E:(6,7)(10,11)(15,16)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1CCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;;s2s7s9;s8;;s12;s3s9s12;s4s9s13;s11;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9143501 0.2316885 0.1978265 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= 8778 NPrTT= 44346 LenC2= 7768 LenP2D= 25164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.616588123844 -767.651558311532 -0.034970187689 -767.270702440320 0.380855871213 -767.830422276138 -0.559719835818 -767.913605254790 -0.083182978652 -767.977870901615 -0.064265646825 -768.011585901154 -0.033714999539 -768.013834393461 -0.002248492307 -768.014034400165 -0.000200006704 -768.014098263522 -0.000063863358 -768.014109500226 -0.000011236704 -768.014158354087 -0.000048853861 -768.014158321073 0.000000033014 -768.014158560563 -0.000000239491 -768.014158653141 -0.000000092578 -768.014158678931 -0.000000025790 -768.014158679811 -0.000000000880 -768.014158679842 -0.000000000031 -768.014158679874 -0.000000000032 -768.014158679830 0.000000000044 -768.014158680 20 7.643232076995e+02 -3.994337255497e+03 1.361800018600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 3.28D+02 9.13D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.17D+02 2.31D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 2.96D-01 5.55D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.56D-04 1.38D-03. 58 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 2.17D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 2.29D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 8.36D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.680 -3.666 151.482 -4.694 5.441 101.614 313.643 12.983 296.496 -7.366 21.023 175.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387.200S Thu May 4 21:49:56 2017 -18.81767 -18.78487 -18.75966 -18.75826 -10.02248 -10.00926 -9.99896 -9.95402 -9.92897 -9.92861 -9.92226 -9.92123 -9.91300 -9.88557 -9.88132 -9.87358 -1.01353 -0.96563 -0.95190 -0.92617 -0.78711 -0.74895 -0.71425 -0.69410 -0.65497 -0.62865 -0.60970 -0.56696 -0.54326 -0.53416 -0.51943 -0.51106 -0.46759 -0.44971 -0.43754 -0.42401 -0.41683 -0.41149 -0.40563 -0.39012 -0.38232 -0.37544 -0.37030 -0.36762 -0.35924 -0.35456 -0.34544 -0.33998 -0.33230 -0.32962 -0.32061 -0.31412 -0.30698 -0.29422 -0.28318 -0.27433 -0.26764 -0.24118 -0.24053 -0.21977 -0.20732 -0.11670 -0.07663 0.03560 0.04293 0.06905 0.07701 0.07981 0.09059 0.09619 0.10454 0.10735 0.11012 0.11569 0.13466 0.13739 0.13831 0.14457 0.15682 0.16214 0.16788 0.17446 0.17750 0.18235 0.18759 0.19826 0.20524 0.21077 0.21589 0.22159 0.23146 0.23824 0.23896 0.24727 0.25133 0.25608 0.26777 0.26883 0.27847 0.28279 0.28810 0.29519 0.30283 0.30802 0.32206 0.33479 0.33849 0.34517 0.35290 0.35957 0.36281 0.37538 0.37662 0.38558 0.39495 0.41369 0.42185 0.43383 0.44098 0.44621 0.45344 0.46305 0.46908 0.48298 0.49676 0.50042 0.50598 0.52740 0.54291 0.55291 0.58454 0.58831 0.63314 0.65767 0.67921 0.69855 0.71620 0.73041 0.75177 0.76310 0.78754 0.79536 0.80804 0.84128 0.85554 0.87542 0.89305 0.90911 0.91357 0.93836 0.95831 0.98011 0.99544 1.00297 1.01932 1.03469 1.03865 1.04635 1.05265 1.06804 1.08019 1.09128 1.10080 1.10721 1.12974 1.15542 1.15903 1.17941 1.20976 1.22067 1.24959 1.27233 1.30920 1.41676 1.44942 1.45850 1.61402 1.68266 1.73123 1.75869 22.31430 22.48215 22.52021 22.54844 22.57249 22.58073 22.63344 22.65272 22.65794 22.66148 22.68721 22.69943 41.49644 41.51335 41.51939 41.56405 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450270 -0.355846 -0.314845 -0.220058 -0.027123 -0.444084 -0.513484 -0.367312 -0.088208 0.326105 -0.354110 -0.497600 -0.497943 0.146932 0.001900 -0.698248 0.169518 0.214389 0.244832 0.274143 0.232552 0.211895 0.203373 0.179779 0.235389 0.260189 0.260893 0.257987 0.258607 0.214777 0.214918 0.206820 0.332881 0.381252 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 O O O O C C C C C C C C C C C C -0.117389 0.025405 -0.314845 -0.220058 0.142395 0.015137 -0.006789 0.047956 -0.088208 0.326105 0.061058 0.023481 0.018651 0.146932 0.001900 -0.061732 0.00000 -6.05669442e-01 -5.83814658e-02 -1.21763142e-01 1.96680228e+02 -3.66550862e+00 1.51482446e+02 -4.69412938e+00 5.44069163e+00 1.01614386e+02 -0.0005 -0.0005 -0.0003 3.0922 7.6370 8.8214 16.2460 20.2653 45.2338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8949 20.0053 45.2260 62.8315 74.3696 91.4064 108.6246 124.6913 172.6600 180.9548 193.7677 204.6851 227.8381 235.2644 307.2932 321.3949 337.3332 365.7581 405.9357 460.2156 465.2373 487.0363 533.7155 544.9981 565.0403 580.3840 645.8506 663.1973 733.0535 737.5387 777.2068 828.5854 833.4445 883.8185 926.7437 945.3783 966.4128 989.9873 1001.5830 1006.7055 1013.3147 1033.4621 1063.6652 1073.6601 1091.1316 1105.4456 1114.6295 1131.7063 1160.4561 1192.5161 1200.0376 1207.7680 1242.9340 1252.1516 1265.1915 1268.4204 1272.8661 1286.4390 1292.9531 1296.6729 1322.6366 1334.1472 1338.4738 1357.0586 1385.5749 1392.4231 1401.3343 1435.9216 1440.7377 1448.9743 1449.7254 1463.7869 1474.1804 1479.1231 1485.7620 1559.0297 1617.0982 1630.8861 2258.6699 2916.7540 2968.1630 2972.1321 2981.6961 2985.1771 3010.7693 3012.3780 3024.8903 3030.2462 3049.9025 3055.6089 3063.1400 3072.1419 3073.5865 3083.4461 3090.9320 3552.5148 3.7936 5.2495 4.1858 1.8664 3.6083 1.9762 2.9199 4.6997 2.3328 6.6393 3.8168 3.7712 7.1209 1.1591 1.1171 3.2104 3.8001 4.8459 3.2775 3.3432 3.2540 4.8555 3.4007 5.0280 3.3949 3.0920 5.8332 4.1930 1.6365 2.0429 1.3214 1.6065 1.8134 1.6897 2.2256 3.6150 2.7651 2.3083 3.6648 3.1558 3.4531 2.3003 2.2612 2.4155 1.6043 1.0958 1.7334 1.2522 2.0316 1.9302 1.1183 1.3977 1.5960 1.2928 1.3588 1.3362 1.7216 1.4851 1.9417 1.2090 1.2453 2.1465 1.7631 1.4539 1.5760 1.4092 2.3722 1.1082 1.1351 1.1071 1.1053 1.0978 1.0532 1.0453 1.0773 8.1030 3.7631 3.2707 1.0947 1.0835 1.0623 1.0389 1.0612 1.0601 1.0588 1.0594 1.0630 1.0943 1.1013 1.0992 1.1018 1.0991 1.1010 1.1012 1.1041 1.0661 0.0005 0.0012 0.0050 0.0043 0.0118 0.0097 0.0203 0.0431 0.0410 0.1281 0.0844 0.0931 0.2178 0.0378 0.0621 0.1954 0.2548 0.3820 0.3182 0.4172 0.4150 0.6786 0.5707 0.8799 0.6386 0.6136 1.4336 1.0866 0.5181 0.6547 0.4703 0.6498 0.7422 0.7776 1.1262 1.9036 1.5216 1.3329 2.1661 1.8844 2.0890 1.4475 1.5073 1.6406 1.1253 0.7889 1.2688 0.9449 1.6120 1.6173 0.9489 1.2013 1.4527 1.1943 1.2815 1.2666 1.6434 1.4481 1.9125 1.1977 1.2835 2.2510 1.8610 1.5775 1.7827 1.6098 2.7446 1.3462 1.3882 1.3695 1.3687 1.3859 1.3485 1.3475 1.4011 11.6040 5.7979 5.1256 3.2903 5.4308 5.5141 5.4069 5.5589 5.5657 5.6547 5.6642 5.7306 5.9205 6.0358 6.0466 6.0911 6.1119 6.1279 6.1685 6.2151 7.9271 0.1904 0.1190 1.1752 0.1278 0.6693 1.5051 1.7573 8.0549 3.4041 0.0518 2.0803 1.7392 0.3635 1.6570 163.3664 11.0550 19.5609 7.9715 4.3011 1.7992 7.2136 23.7139 0.3791 6.4078 2.6203 4.9645 33.7712 2.3073 2.6908 1.6973 1.7186 24.2776 2.1672 3.3774 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