Gaussian 09 GINC-KIMIK2030 CBGUSER 000086787 EM64L-G09RevD.01 17-Jun-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 248.21299999999985 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14929.inp" -scrdir="/scratch/" chk=000086787.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 000086787 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 6 8 5 9 6 7 19 20 21 8 22 23 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.4483 1.4482 1.791 1.7853 1.4241 1.4202 1.527 1.5295 1.097 1.091 1.0943 1.5257 1.0946 1.0966 1.0919 1.0939 1.5239 1.0964 1.095 1.5315 1.0961 1.097 1.5309 1.0965 1.0969 1.5302 1.0966 1.0965 1.5313 1.0972 1.0972 1.5304 1.097 1.0973 1.5305 1.0965 1.0968 1.5286 1.0967 1.0969 1.5203 1.0962 1.0962 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 3 4 4 6 5 2 2 2 6 6 7 1 1 1 5 5 20 5 5 5 8 8 22 1 1 1 7 7 24 2 2 2 10 10 26 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 15 15 36 14 14 14 16 16 38 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 1 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 6 8 6 8 8 9 6 7 19 7 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 122.2577 108.614 108.7268 108.8283 108.5627 96.8762 111.5795 110.3991 110.6078 109.2815 106.9673 110.6261 108.93 105.6524 108.1523 106.7596 115.0172 110.6109 110.1988 106.9935 112.1698 109.4981 110.3907 109.3456 108.4111 105.3401 109.8959 107.8032 112.5682 111.0309 109.9998 109.9548 109.5581 110.9004 108.6792 109.3618 108.3394 112.2228 109.2583 109.0332 110.0546 108.5881 107.5653 111.274 110.0631 109.3942 109.2999 109.5828 107.1342 111.2062 109.7473 109.618 109.4377 109.5371 107.2073 113.4308 109.4173 109.0548 108.9104 109.0702 106.7402 113.4331 109.1695 108.7832 109.3806 109.11 106.7464 111.1952 109.5732 109.4072 109.8528 109.5352 107.1892 111.3311 109.6201 109.5334 109.6675 109.4534 107.1408 111.4795 109.8409 109.8932 109.2337 109.0644 107.2277 110.9935 111.0158 110.2585 108.3149 108.0847 108.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 5 5 5 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 20 21 5 20 21 5 20 21 7 24 25 7 24 25 7 24 25 6 7 19 10 26 27 1 20 21 1 20 21 1 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 46 123.6489 -112.7064 5.8627 -101.1266 22.5182 141.0873 11.2007 134.8455 -106.5855 -97.9692 23.5311 143.4148 126.9314 -111.5684 8.3154 14.3865 135.8868 -104.2295 81.8082 -159.9967 -40.0803 179.7991 60.4208 -59.1232 86.5987 -32.5972 -158.2304 -33.8038 -152.9998 81.367 -152.3097 88.4944 -37.1389 -74.3094 46.8848 167.2875 45.9599 167.154 -72.4433 165.5636 -73.2423 47.1604 -36.1569 -155.9031 80.2755 -158.4707 81.7831 -42.0383 82.3454 -37.4008 -161.2222 59.1706 -178.4768 -61.1738 179.0842 -58.5631 58.7399 -62.8262 59.5265 176.8295 178.6459 -60.0353 57.4217 56.7462 178.0649 -64.478 -60.7521 60.5667 178.0238 -178.7809 -57.5465 59.9465 59.4556 -179.3099 -61.8169 -57.6671 63.5674 -178.9397 -178.7557 -56.9338 59.4805 59.8288 -178.3493 -61.9351 -57.4358 64.3861 -179.1996 -176.949 60.8035 -55.3286 60.9467 -61.3007 -177.4328 -55.1938 -177.4413 66.4266 177.0345 -61.3336 55.9122 -60.8353 60.7966 178.0424 55.5969 177.2289 -65.5253 -178.4448 60.0354 -57.2527 60.0865 -61.4333 -178.7214 -57.3977 -178.9174 63.7945 178.6271 -60.1523 57.5845 -59.8808 61.3398 179.0766 57.3882 178.6088 -63.6544 60.1803 -60.3495 179.9192 -61.3933 178.0768 58.3456 -178.2946 61.1755 -58.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14196 NPrTT= 69096 LenC2= 11074 LenP2D= 33662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.23D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00213 0.00301 0.00333 0.00350 0.00363 0.00383 0.00442 0.00495 0.00536 0.00656 0.00714 0.02027 0.02282 0.02701 0.03359 0.03448 0.03453 0.03465 0.03471 0.03544 0.03559 0.03606 0.04056 0.04489 0.04771 0.04804 0.04812 0.04815 0.04825 0.04858 0.04868 0.04895 0.04945 0.05067 0.05332 0.05361 0.05538 0.05622 0.05639 0.06070 0.06472 0.06978 0.07192 0.07333 0.07800 0.07871 0.08183 0.08342 0.08434 0.08438 0.08443 0.08457 0.08472 0.08501 0.08567 0.09531 0.09775 0.10083 0.11456 0.11765 0.12145 0.12234 0.12262 0.12279 0.12284 0.12311 0.12317 0.12333 0.13735 0.14425 0.15981 0.16005 0.16037 0.17197 0.18280 0.19286 0.20997 0.21193 0.21882 0.21897 0.21916 0.21978 0.22071 0.22907 0.25324 0.25996 0.27354 0.28338 0.29156 0.29295 0.29328 0.29386 0.29406 0.29494 0.29526 0.30117 0.30353 0.31379 0.32623 0.33115 0.33963 0.33983 0.33995 0.34000 0.34020 0.34029 0.34038 0.34043 0.34046 0.34060 0.34073 0.34084 0.34096 0.34105 0.34136 0.34168 0.34220 0.34238 0.34279 0.34282 0.34309 0.34337 0.34432 0.34501 0.34629 0.34738 0.35008 0.41565 0.42482 0.61458 0.95164 RFO step: Lambda=-1.30817921D-08. 1 2 0.00069008 0.00000025 0.00000016 0.00000005 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 A87 A88 A89 A90 A91 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 3.09603 3.09247 3.71350 3.70118 2.76806 2.79824 2.90225 2.93696 2.09906 2.07608 2.07949 2.89254 2.08429 2.08854 2.07548 2.07537 2.89687 2.09746 2.10107 2.91959 2.09638 2.09388 2.91877 2.09277 2.10067 2.92072 2.09978 2.09831 2.91947 2.09601 2.09846 2.92092 2.09836 2.09907 2.92009 2.09754 2.09838 2.92172 2.09839 2.09870 2.91785 2.09614 2.09643 2.09113 2.09122 2.08964 2.10778 1.88121 1.89780 1.94434 1.94565 1.62542 2.01545 1.93505 1.83547 1.94077 1.90082 1.92279 1.92693 1.81268 1.83514 1.81962 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0.00023 0.00018 0.00020 0.00020 0.00015 0.00015 0.00020 0.00014 0.00014 0.00020 0.00015 0.00015 0.00035 0.00040 0.00034 0.00040 0.00045 0.00039 0.00039 0.00044 0.00038 0.00030 0.00029 0.00028 0.00023 0.00022 0.00021 0.00031 0.00030 0.00029 0.00026 0.00026 0.00024 0.00029 0.00028 0.00027 0.00027 0.00026 0.00025 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00014 -0.00010 -0.00010 -0.00012 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00012 -0.00011 -0.00010 -0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 0.00007 0.00007 0.00008 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 3.09603 3.09243 3.71336 3.70119 2.76806 2.79829 2.90226 2.93694 2.09906 2.07607 2.07950 2.89248 2.08429 2.08853 2.07548 2.07537 2.89685 2.09746 2.10106 2.91961 2.09637 2.09388 2.91878 2.09276 2.10062 2.92070 2.09976 2.09832 2.91946 2.09601 2.09843 2.92090 2.09836 2.09906 2.92006 2.09755 2.09837 2.92171 2.09839 2.09870 2.91782 2.09615 2.09642 2.09113 2.09122 2.08964 2.10777 1.88127 1.89785 1.94430 1.94561 1.62541 2.01545 1.93504 1.83542 1.94084 1.90082 1.92279 1.92694 1.81269 1.83511 1.81966 2.00190 1.99956 1.96838 1.89154 1.89741 1.91427 1.92796 1.93425 1.89808 1.80042 1.82617 1.82151 2.02230 1.98109 1.98153 1.87790 1.89048 1.92721 1.95143 1.92407 1.89271 1.97248 1.89375 1.88878 1.92155 1.92114 1.86251 1.97578 1.91514 1.90363 1.90497 1.90162 1.85902 1.96612 1.91798 1.90447 1.91017 1.90592 1.85587 1.97882 1.90386 1.90554 1.91288 1.90610 1.85237 1.97579 1.90749 1.90943 1.90640 1.90655 1.85423 1.97964 1.90627 1.90580 1.90828 1.90661 1.85298 1.97758 1.90866 1.90839 1.90563 1.90573 1.85376 1.97269 1.90460 1.90426 1.91281 1.91207 1.85358 1.93683 1.93626 1.94749 1.87767 1.88115 1.88164 2.10981 -2.06429 0.01019 -1.82334 0.28575 2.36022 0.17565 2.28473 -1.92398 -1.61434 0.50814 2.59429 2.30295 -1.85775 0.22841 0.30511 2.42759 -1.76944 1.34678 -2.88465 -0.79881 -2.69093 1.47984 -0.59032 1.38918 -0.60371 -2.92071 -0.62221 -2.61509 1.35109 -2.73802 1.55228 -0.76472 -1.14582 0.95031 3.02362 0.92902 3.02515 -1.18473 3.04230 -1.14476 0.92855 -0.71984 -2.70396 1.24023 -2.79680 1.50227 -0.83672 1.38152 -0.60261 -2.94160 1.23912 -2.90778 -0.89311 -2.97033 -0.83404 1.18063 -0.86347 1.27282 -2.99571 -3.04314 -0.91038 1.11991 1.11937 -3.03106 -1.00077 -0.92914 1.20362 -3.04927 -3.11672 -0.98189 1.04669 1.02804 -3.12032 -1.09174 -0.99545 1.13938 -3.11523 -3.11117 -0.97439 1.04271 1.03279 -3.11361 -1.09651 -0.99221 1.14457 -3.12151 -3.12618 1.02796 -0.99555 1.02523 -1.10381 -3.12732 -0.99720 -3.12624 1.13343 3.13953 -1.01047 1.00884 -1.01400 1.11918 3.13849 1.00729 3.14048 -1.12340 -3.13580 1.01728 -1.00574 1.01532 -1.11479 -3.13781 -1.00555 -3.13566 1.12450 3.13826 -1.01187 1.00638 -1.01313 1.11993 3.13818 1.00672 3.13978 -1.12515 1.04539 -1.04102 -3.13952 -1.08306 3.11372 1.01521 -3.11030 1.08648 -1.01203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002945 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.504170e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 6 8 5 9 6 7 19 20 21 8 22 23 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.6383 1.6365 1.9651 1.9586 1.4648 1.4808 1.5358 1.5542 1.1108 1.0986 1.1004 1.5307 1.103 1.1052 1.0983 1.0982 1.533 1.1099 1.1118 1.545 1.1094 1.108 1.5445 1.1074 1.1116 1.5456 1.1112 1.1104 1.5449 1.1092 1.1105 1.5457 1.1104 1.1108 1.5452 1.11 1.1104 1.5461 1.1104 1.1106 1.5441 1.1092 1.1094 1.1066 1.1066 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 3 4 4 6 5 2 2 2 6 6 7 1 1 1 5 5 20 5 5 5 8 8 22 1 1 1 7 7 24 2 2 2 10 10 26 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 15 15 36 14 14 14 16 16 38 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 1 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 6 8 6 8 8 9 6 7 19 7 19 19 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 120.7669 107.7854 108.7358 111.4025 111.4773 93.1298 115.4769 110.8702 105.1648 111.1982 108.909 110.168 110.4049 103.8587 105.1459 104.2566 114.7002 114.5647 112.7827 108.3789 108.717 109.6746 110.4661 110.8214 108.7529 103.1536 104.6312 104.3676 115.869 113.5084 113.534 107.5987 108.3164 110.4193 111.8061 110.2422 108.4447 113.017 108.5039 108.2182 110.0981 110.0701 106.7143 113.2061 109.7261 109.0689 109.1454 108.9539 106.519 112.651 109.8934 109.1185 109.4442 109.1995 106.3332 113.3769 109.0817 109.1796 109.6014 109.2113 106.1342 113.2063 109.2923 109.4012 109.2274 109.2366 106.2397 113.4235 109.2211 109.1951 109.337 109.2397 106.1687 113.3086 109.3579 109.3411 109.1842 109.1901 106.2133 113.0268 109.1255 109.1064 109.5956 109.5532 106.2031 110.9725 110.9387 111.5837 107.583 107.7818 107.81 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 5 5 5 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 20 21 5 20 21 5 20 21 7 24 25 7 24 25 7 24 25 6 7 19 10 26 27 1 20 21 1 20 21 1 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 120.8722 -118.2862 0.5755 -104.4803 16.3613 135.223 10.056 130.8977 -110.2407 -92.484 29.1234 148.6529 131.9606 -106.432 13.0975 17.4887 139.0961 -101.3744 77.1784 -165.262 -45.7527 -154.1447 84.824 -33.7868 79.6046 -34.5806 -167.3377 -35.6436 -149.8288 77.4142 -156.8705 88.9443 -43.8128 -65.652 54.4533 173.245 53.2298 173.335 -67.8733 174.3119 -65.5828 53.2089 -41.25 -154.9289 71.0556 -160.2574 86.0637 -47.9518 79.1419 -34.537 -168.5525 70.9846 -166.6117 -51.1799 -170.1986 -47.7948 67.6369 -49.4851 72.9186 -171.6496 -174.3793 -52.1839 64.1463 64.112 -173.6925 -57.3624 -53.2581 68.9374 -174.7325 -178.5921 -56.2747 59.9547 58.889 -178.7935 -62.5642 -57.0531 65.2643 -178.5063 -178.2721 -55.8432 59.7291 59.1579 -178.4131 -62.8408 -56.8649 65.564 -178.8637 -179.1112 58.9035 -57.0352 58.7486 -63.2366 -179.1754 -57.1301 -179.1154 64.9459 179.887 -57.8905 57.8086 -58.0915 64.131 179.8302 57.7191 179.9416 -64.3592 -179.6611 58.2917 -57.6185 58.1808 -63.8664 -179.7766 -57.6075 -179.6547 64.4351 179.8034 -57.9817 57.6567 -58.0525 64.1623 179.8007 57.6767 179.8916 -64.47 59.8945 -59.6476 -179.8829 -62.0569 178.401 58.1658 -178.2094 62.2485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281163 0.000000 1.448327 4.582015 0.000000 1.448173 3.526250 2.536488 0.000000 2.648672 1.424087 3.658772 3.456851 0.000000 1.791044 2.424007 2.638458 2.641820 1.527031 0.000000 2.637506 2.429133 3.413121 3.674146 1.529503 2.456498 0.000000 1.785305 2.997946 2.635389 2.632608 2.455882 2.675967 1.525748 0.000000 4.322161 1.420236 5.565409 4.429200 2.352199 3.065616 3.677127 4.363063 0.000000 5.344152 2.411796 6.705405 5.098690 3.697459 4.380618 4.814415 5.288778 1.523939 0.000000 5.121813 2.923902 6.534464 4.473456 4.243268 4.580911 5.225455 5.255603 2.536377 1.531480 0.000000 6.540996 4.342047 7.962751 5.750512 5.715730 6.107841 6.603375 6.579382 3.891293 2.527897 1.530863 0.000000 6.848042 5.293534 8.220344 5.788730 6.590416 6.743505 7.365104 7.033597 5.061738 3.887483 2.525820 1.530204 0.000000 8.348627 6.700565 9.719566 7.262066 8.041600 8.263474 8.774759 8.449646 6.407160 5.086942 3.907970 2.559295 1.531318 0.000000 8.976006 7.796123 10.266571 7.739116 9.063710 9.113095 9.724708 9.195880 7.620281 6.413828 5.084883 3.928596 2.559464 1.530367 0.000000 10.486344 9.159524 11.787822 9.261714 10.470257 10.588597 11.126235 10.639113 8.916050 7.609583 6.398272 5.082441 3.907128 2.525524 1.530541 0.000000 11.284125 10.306877 12.505735 9.970814 11.557159 11.544916 12.162974 11.531138 10.142441 8.917383 7.608578 6.409256 5.084067 3.885115 2.526117 1.528604 0.000000 12.764753 11.645013 14.004389 11.468174 12.933228 12.980898 13.545053 12.958423 11.423247 10.125197 8.900193 7.599480 6.391121 5.044918 3.879089 2.519920 1.520336 0.000000 3.592775 2.064715 4.391768 4.484242 1.096965 2.171480 2.152050 3.401935 2.460414 3.918844 4.785148 6.217786 7.253135 8.664729 9.782053 11.145722 12.298809 13.638033 0.000000 2.369745 2.590309 3.283614 2.660725 2.220632 1.091011 3.409253 3.507935 2.814215 3.985471 4.045525 5.550073 6.132684 7.652569 8.475374 9.947465 10.888471 12.319990 2.760062 0.000000 2.352824 3.342415 2.592240 3.440532 2.169311 1.094339 2.881407 3.268630 3.842052 5.264143 5.593427 7.123829 7.789411 9.309646 10.156065 11.633097 12.577184 14.016909 2.389673 1.792307 0.000000 3.600695 2.632378 4.435599 4.451229 2.191120 3.427983 1.094587 2.165594 3.862725 4.796537 5.317483 6.558690 7.405816 8.721688 9.743620 11.075118 12.171667 13.499683 2.603920 4.278874 3.906918 0.000000 3.022607 3.358310 3.340046 4.305108 2.159091 2.787833 1.096634 2.153846 4.447849 5.719656 6.220115 7.633456 8.411639 9.839276 10.781377 12.195934 13.219027 14.612707 2.399049 3.853032 2.785823 1.777345 0.000000 2.388829 4.061165 2.688409 3.290714 3.401456 3.530018 2.190671 1.091945 5.430729 6.360668 6.305490 7.585300 7.963305 9.346528 10.016842 11.451473 12.279628 13.709474 4.228143 4.426588 3.899557 2.680458 2.399375 0.000000 2.361825 2.878961 3.455650 2.607733 2.876178 3.256626 2.173135 1.093921 4.267723 4.896126 4.678299 5.864457 6.233948 7.588514 8.311599 9.724957 10.616134 12.023510 3.892940 3.860955 4.064789 2.414073 3.052772 1.790555 0.000000 4.991750 2.064369 6.112311 5.326953 2.609822 3.556004 3.870046 4.871102 1.096370 2.143509 3.472289 4.667890 5.968035 7.224635 8.518040 9.746723 11.032070 12.261244 2.247275 3.474210 4.106769 3.929362 4.476655 5.874671 4.900472 0.000000 4.173239 2.079843 5.315825 4.221050 2.619216 2.764811 4.102999 4.650650 1.095019 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0.97853 0.90687 0.85478 0.24489 0.11043 0.09195 1.17434 0.81410 0.74616 0.59333 0.91862 0.83913 0.86171 0.11404 0.10169 0.13077 1.17425 0.81417 0.72558 0.61241 0.85701 0.89772 0.92728 0.05506 0.15330 0.21000 1.17425 0.81422 0.72481 0.60597 0.86850 0.88333 0.92620 0.05433 0.10808 0.21301 1.17426 0.81419 0.72488 0.60384 0.87136 0.88514 0.91765 0.05788 0.13326 0.20595 1.17426 0.81419 0.72467 0.60531 0.87165 0.88293 0.91944 0.06241 0.12923 0.21289 1.17427 0.81419 0.72500 0.60188 0.87220 0.88433 0.91619 0.06352 0.13557 0.20755 1.17427 0.81420 0.72546 0.60210 0.87080 0.88430 0.91881 0.05467 0.13497 0.21033 1.17427 0.81421 0.72653 0.59538 0.87096 0.88355 0.91738 0.05491 0.12625 0.19856 1.17426 0.81425 0.72613 0.58831 0.86648 0.88773 0.92087 0.04307 0.14650 0.20371 1.17422 0.81432 0.72677 0.66843 0.88277 0.91855 0.92097 0.14522 0.22228 0.23076 0.52225 0.24533 0.50596 0.20225 0.50518 0.21727 0.51132 0.21975 0.51402 0.25037 0.50734 0.20697 0.50474 0.20380 0.52367 0.27281 0.52400 0.29162 0.51695 0.28089 0.51685 0.27100 0.51570 0.25024 0.51903 0.28950 0.51990 0.28878 0.51962 0.27993 0.51888 0.27624 0.51921 0.28176 0.51978 0.28054 0.51963 0.28740 0.51921 0.27911 0.51911 0.28404 0.51923 0.28516 0.51913 0.28868 0.51961 0.27795 0.51964 0.27915 0.51583 0.27281 0.51582 0.27324 0.51641 0.26637 -1.1110 5.8932 1.2869 6.1336 -118.8361 -133.1927 -114.5441 -23.3192 -8.4094 -8.5137 3.3548 -11.0017 7.6469 -23.3192 -8.4094 -8.5137 -20.4411 78.9499 7.8787 61.6128 121.0654 44.2293 -8.7847 7.8675 15.6666 29.7739 -15468.8577 -1842.4283 -449.6478 -691.8069 -315.5684 -285.3140 -48.3966 -33.1244 2.8002 -3055.9990 -2442.2201 -364.1099 -148.5465 -81.7330 -13.4042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311113 0.000000 1.638348 4.771380 0.000000 1.636464 3.726406 2.846965 0.000000 2.768773 1.464792 3.882337 3.777121 0.000000 1.965100 2.471271 2.917640 2.981048 1.535804 0.000000 2.746528 2.398363 3.585533 4.002638 1.554174 2.514196 0.000000 1.958583 2.876064 2.929439 2.976757 2.501707 2.849199 1.530664 0.000000 4.385187 1.480766 5.839346 4.527942 2.490839 3.164083 3.769251 4.319828 0.000000 4.968210 2.432133 6.553850 4.598077 3.740132 4.198013 4.814374 4.967243 1.532960 0.000000 4.474560 3.063880 6.031653 3.666643 4.157834 4.094270 5.180745 4.948658 2.566912 1.544982 0.000000 5.604336 4.401011 7.145428 4.478730 5.596795 5.545532 6.453555 6.009414 3.946064 2.579376 1.544546 0.000000 5.783425 5.432097 7.154042 4.367378 6.423364 6.039736 7.214414 6.536838 5.137476 3.956647 2.571606 1.545579 0.000000 7.154346 6.787261 8.492008 5.661501 7.863297 7.548742 8.559344 7.788871 6.487539 5.161999 3.957894 2.582716 1.544915 0.000000 7.743915 7.931333 8.887920 6.148685 8.858039 8.329648 9.509260 8.607173 7.717014 6.503448 5.151800 3.964709 2.580273 1.545684 0.000000 9.186535 9.283327 10.325094 7.580543 10.283308 9.827422 10.879349 9.936415 9.053043 7.745643 6.502704 5.166418 3.964724 2.583769 1.545245 0.000000 9.992972 10.473381 10.962351 8.360776 11.359906 10.753324 11.925456 10.902127 10.299175 9.071939 7.734184 6.511863 5.162678 3.966925 2.582422 1.546108 0.000000 11.441909 11.812770 12.427374 9.808194 12.763765 12.224259 13.294669 12.252557 11.620491 10.322763 9.063358 7.743580 6.505650 5.160999 3.961374 2.577247 1.544061 0.000000 3.754408 2.134504 4.653635 4.820193 1.110775 2.183767 2.202967 3.475568 2.682258 4.153402 4.809824 6.294453 7.217236 8.670495 9.711622 11.140830 12.243861 13.648591 0.000000 2.489320 2.637024 3.564118 2.909294 2.230641 1.098616 3.455153 3.637309 2.860657 3.686829 3.378325 4.839134 5.270436 6.809038 7.573834 9.090138 10.013725 11.495309 2.774739 0.000000 2.477420 3.445825 2.780709 3.713933 2.230422 1.100421 2.959187 3.448926 4.065558 5.210942 5.118438 6.577358 6.989466 8.509959 9.201747 10.720252 11.568282 13.064632 2.495853 1.831441 0.000000 3.740879 2.573487 4.636683 4.820316 2.175343 3.464846 1.102957 2.177167 3.894242 4.888605 5.510886 6.696374 7.621745 8.887158 9.950583 11.253368 12.384364 13.696033 2.558268 4.301691 3.959956 0.000000 3.094424 3.367133 3.419786 4.593482 2.189418 2.816137 1.105206 2.183360 4.618840 5.788261 6.118604 7.444508 8.128627 9.509526 10.385120 11.786639 12.768512 14.167285 2.494319 3.887374 2.836377 1.794931 0.000000 2.475687 3.962265 2.878527 3.521656 3.470144 3.690855 2.239684 1.098297 5.414345 6.040524 5.955272 6.927412 7.336421 8.518180 9.232197 10.520637 11.405227 12.734369 4.348443 4.543445 4.076997 2.764546 2.476873 0.000000 2.471776 2.663324 3.736508 2.881896 2.875870 3.357594 2.211364 1.098237 4.056047 4.398215 4.367471 5.248640 5.840524 6.994029 7.892219 9.154693 10.192738 11.490365 3.902541 3.899256 4.177553 2.496230 3.114122 1.837289 0.000000 5.261356 2.111307 6.640103 5.566166 2.942342 3.904478 4.116298 4.935711 1.109926 2.201359 3.531451 4.773523 6.081348 7.353022 8.654245 9.934867 11.232942 12.510949 2.761889 3.747716 4.668653 4.004562 4.894287 5.996094 4.712403 0.000000 4.312089 2.139543 5.627219 4.490732 2.605334 2.800024 4.102413 4.679326 1.111837 2.183015 2.746283 4.232958 5.215926 6.657746 7.760064 9.167157 10.323022 11.702320 2.664450 2.248457 3.559027 4.458910 4.780401 5.754024 4.600394 1.802498 0.000000 5.991534 3.380776 7.544390 5.594285 4.605392 5.047455 5.778091 6.045680 2.158719 1.109355 2.189875 2.869554 4.285090 5.350445 6.735200 7.895394 9.258288 10.451470 4.827062 4.435083 5.987142 5.799157 6.710433 7.126559 5.497040 2.447415 2.588792 0.000000 5.241277 2.579292 6.863616 4.868374 4.033849 4.736316 4.805162 4.866531 2.154014 1.108035 2.188526 2.784074 4.243214 5.257935 6.677389 7.806996 9.195921 10.367483 4.517559 4.419964 5.789032 4.677697 5.859758 5.884050 4.126861 2.568291 3.081308 1.779171 0.000000 3.471220 2.696889 5.043771 2.600467 3.632582 3.448586 4.459126 4.009335 2.759521 2.183667 1.107445 2.175783 2.802117 4.234066 5.265859 6.670557 7.808113 9.183271 4.476790 2.886740 4.501004 4.900882 5.382207 4.965040 3.447263 3.824616 2.954489 3.101755 2.583702 0.000000 4.663637 3.562092 6.085824 3.899260 4.391186 4.037458 5.605904 5.478643 2.844200 2.178272 1.111624 2.176394 2.786197 4.240585 5.254903 6.671914 7.796402 9.179708 4.922955 3.105988 4.933365 6.068243 6.425385 6.485457 5.075501 3.801568 2.575241 2.499942 3.098608 1.778260 0.000000 6.564914 5.010939 8.110083 5.516866 6.252909 6.274545 7.228683 6.939790 4.264308 2.805113 2.188207 1.111154 2.183316 2.824611 4.258579 5.295226 6.696926 7.830855 6.812714 5.500379 7.279846 7.402186 8.220476 7.901508 6.190973 4.924493 4.519679 2.646479 3.067008 3.097910 2.548146 0.000000 5.755118 4.436834 7.333384 4.660490 5.737474 5.894406 6.373139 5.837358 4.211978 2.821446 2.177611 1.110380 2.179568 2.802519 4.251496 5.280297 6.692169 7.821616 6.492577 5.359166 6.973947 6.479509 7.423624 6.696149 4.936132 4.952951 4.741623 3.239271 2.571292 2.518557 3.092079 1.778076 0.000000 5.019269 5.215541 6.313136 3.492457 6.070899 5.586707 6.696917 5.844495 5.214448 4.233499 2.778097 2.177132 1.109158 2.183278 2.819722 4.261531 5.293316 6.697316 6.972253 4.928988 6.512471 7.181097 7.568247 6.547327 5.182717 6.237437 5.296887 4.802305 4.459000 2.550042 3.076504 3.095473 2.541065 0.000000 5.963388 5.738685 7.235210 4.603031 6.592600 6.024569 7.544335 6.971411 5.283904 4.241507 2.810830 2.179365 1.110455 2.179195 2.801433 4.245811 5.269786 6.675165 7.304682 5.123038 6.879213 8.048288 8.382478 7.800137 6.409920 6.239250 5.132816 4.439554 4.773082 3.150505 2.565817 2.528700 3.094666 1.774225 0.000000 7.254104 6.804280 8.628992 5.786221 7.954051 7.795511 8.485843 7.640291 6.652083 5.291295 4.245239 2.819759 2.180210 1.110406 2.180043 2.813717 4.257552 5.282505 8.807491 7.176680 8.805811 8.714249 9.478667 8.312168 6.747497 7.472754 6.990365 5.567338 5.153545 4.412435 4.775476 3.165649 2.582600 2.533776 3.095366 0.000000 7.937019 7.201449 9.328138 6.520072 8.350480 8.111280 9.161645 8.528580 6.692315 5.280679 4.255666 2.807015 2.181898 1.110780 2.180439 2.811099 4.252424 5.275184 9.062811 7.308064 9.077992 9.431110 10.134213 9.327971 7.724034 7.457281 6.855380 5.237581 5.408376 4.778032 4.455922 2.592313 3.111905 3.099104 2.542039 1.776711 0.000000 7.194820 7.791931 8.228496 5.563660 8.612293 8.011393 9.130096 8.100554 7.775237 6.682330 5.262598 4.255201 2.807545 2.179638 1.109972 2.180754 2.813951 4.253697 9.537548 7.343445 8.848342 9.625670 9.959322 8.624890 7.426023 8.772208 7.819925 7.081989 6.824865 5.140848 5.416910 4.794669 4.454237 2.591001 3.120130 2.534284 3.095459 0.000000 7.879115 8.138405 8.954926 6.319598 8.976620 8.315443 9.758259 8.939997 7.807384 6.672120 5.268737 4.245308 2.806668 2.179629 1.110415 2.179823 2.808108 4.247221 9.770833 7.468402 9.115560 10.276338 10.581808 9.604353 8.320381 8.757000 7.696921 6.824480 7.017768 5.455052 5.134867 4.436451 4.779542 3.142989 2.569381 3.095197 2.536009 1.775245 0.000000 9.268698 9.301686 10.441689 7.678082 10.358443 10.023246 10.826916 9.825146 9.177897 7.838774 6.687382 5.294945 4.257775 2.817229 2.181358 1.110419 2.179864 2.804845 11.253568 9.373728 10.961401 11.122896 11.766875 10.358879 8.972673 10.030262 9.417478 8.050477 7.743555 6.790652 7.029607 5.490969 5.173138 4.455650 4.785621 2.590741 3.139655 2.535781 3.096478 0.000000 9.807398 9.588731 11.022307 8.240746 10.659084 10.264877 11.357733 10.524771 9.199427 7.823668 6.686909 5.280780 4.252919 2.811771 2.181264 1.110585 2.180063 2.802050 11.447426 9.468926 11.175686 11.685905 12.294726 11.184904 9.722149 10.010662 9.310544 7.817841 7.907188 7.027214 6.810042 5.173734 5.449000 4.795019 4.442973 3.135515 2.581714 3.096973 2.538256 1.776258 0.000000 9.574525 10.369119 10.435597 7.941032 11.170255 10.509443 11.626456 10.507832 10.343609 9.201652 7.808841 6.692937 5.279748 4.253583 2.808995 2.178220 1.109231 2.182508 12.107166 9.841168 11.289897 12.126040 12.425759 10.920592 9.837283 11.324886 10.368686 9.514062 9.304351 7.724890 7.906707 7.050084 6.823240 5.175072 5.445414 4.449137 4.785792 2.584075 3.128929 2.532428 3.093647 0.000000 10.092479 10.624092 11.011733 8.481836 11.445886 10.736017 12.118483 11.160773 10.359818 9.186325 7.805565 6.679467 5.272995 4.248127 2.806209 2.178082 1.109381 2.182072 12.283966 9.927854 11.493743 12.640932 12.922688 11.702915 10.521673 11.304888 10.268526 9.316034 9.438743 7.930268 7.709104 6.804338 7.032682 5.466421 5.143790 4.785443 4.439034 3.132764 2.574431 3.093402 2.534493 1.774226 0.000000 11.540345 11.866959 12.553227 9.915795 12.862126 12.417277 13.288597 12.197477 11.758923 10.434927 9.237097 7.871843 6.727451 5.323101 4.285914 2.844985 2.198123 1.106579 13.779153 11.755987 13.296814 13.627301 14.186419 12.634090 11.382156 12.628705 11.938832 10.611809 10.362869 9.309591 9.481437 8.007274 7.792802 6.859193 7.067271 5.210522 5.499603 4.477741 4.813565 2.619799 3.164872 2.548275 3.108453 0.000000 11.974567 12.089295 13.037752 10.355045 13.101454 12.608858 13.721672 12.765802 11.770613 10.418508 9.231730 7.857541 6.719697 5.316039 4.282054 2.842561 2.197731 1.106628 13.933389 11.827122 13.469594 14.087942 14.624320 13.318517 11.980165 12.607862 11.848899 10.430533 10.481528 9.479429 9.313821 7.787381 7.975093 7.080901 6.833879 5.499471 5.195659 4.815884 4.469092 3.166056 2.614005 3.108494 2.548487 1.785776 0.000000 12.072734 12.657264 12.955262 10.437292 13.540632 12.915083 14.056240 12.973998 12.495937 11.245234 9.931242 8.673307 7.360087 6.101058 4.781468 3.541104 2.205239 1.105792 14.438463 12.187002 13.706922 14.508559 14.888400 13.409896 12.258051 13.417822 12.525142 11.398041 11.329488 10.001676 9.990656 8.797479 8.793642 7.476969 7.451131 6.272796 6.264421 4.943358 4.934967 3.821747 3.818808 2.532077 2.530369 1.787367 1.787727 0.000000 0.5868395 0.1065623 0.0940827 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= 229 229 229 229 229 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 69096 LenC2= 11329 LenP2D= 34318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.34D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1171.94345075876 -1172.05587379807 -0.112423039312 -1172.54349621181 -0.487622413745 -1172.56259796111 -0.019101749295 -1172.66899542371 -0.106397462600 -1172.67285279308 -0.003857369374 -1172.67403991279 -0.001187119707 -1172.67412411755 -0.000084204764 -1172.67412948403 -0.000005366476 -1172.67433256221 -0.000203078179 -1172.67433279712 -0.000000234917 -1172.67433277486 0.000000022268 -1172.67433285447 -0.000000079618 -1172.67433286790 -0.000000013425 -1172.67433286838 -0.000000000481 -1172.67433286840 -0.000000000017 -1172.67433286841 -0.000000000011 -1172.67433287 17 1.170014113349e+03 -5.728352970194e+03 1.896838780442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37115565e-01 2.31858260e+00 5.06323984e-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 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010184954 0.106580753 0.049631551 0.008883676 -0.012081731 0.026536069 -0.154020577 -0.109187205 -0.048818853 0.177469036 -0.071087731 -0.030309658 -0.013833542 0.004791633 -0.004634472 -0.014224713 0.039130836 -0.023030585 0.000493655 -0.004116979 0.007391828 -0.002427531 0.015558536 0.051811383 0.016662138 0.020045590 -0.008210791 -0.003005851 -0.009908428 0.004077486 0.002543037 0.006894014 0.001854681 -0.001156969 -0.008500053 -0.002106138 0.004157172 0.002838191 0.001938611 -0.004979536 -0.003063425 -0.002278413 -0.000141326 0.009988775 0.002481526 -0.004336930 -0.010543087 -0.003107436 0.002618061 0.005128451 0.001874959 0.005586020 -0.004264791 -0.000323141 -0.005499944 0.007129599 -0.004360405 0.004297095 0.001721672 -0.002149320 -0.003911133 -0.000684780 -0.003504068 0.001513645 0.005255440 0.001506228 -0.005702139 0.002390386 -0.001490998 -0.002490783 -0.005292106 -0.000449711 0.004336787 -0.000819373 -0.000113821 -0.008392707 0.008929019 -0.000916841 -0.001047338 -0.003196397 -0.011724586 0.001051471 0.005404163 -0.004982396 -0.000416696 0.004385716 0.005939634 -0.003529876 -0.003992401 0.002525774 -0.000439603 -0.004331246 -0.006968676 0.003003942 0.006582953 -0.004680865 0.000704102 0.004080526 0.007386954 -0.003568950 -0.005957786 0.003940351 -0.001024675 -0.003686643 -0.007004547 0.001222181 0.003384590 0.007505001 0.003408686 0.006439884 -0.004261937 -0.002040006 -0.006548590 0.004219054 -0.000857119 -0.003552037 -0.007105649 0.001369742 0.003256485 0.007231806 0.002307400 0.006265411 -0.004314205 -0.003544777 -0.006105468 0.003878320 -0.002870485 -0.003209409 -0.006881598 0.002131050 0.002862023 0.006512155 0.002849950 0.005573559 -0.003982371 0.007039312 -0.004488538 -0.000531894 0.177469036 0.026788892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.75936028995 -1172.75936506338 -0.000004773439 -1172.75936452923 0.000000534160 -1172.75936509849 -0.000000569266 -1172.75936511049 -0.000000011996 -1172.75936511171 -0.000000001228 -1172.75936511226 -0.000000000548 -1172.75936511231 -0.000000000047 -1172.75936511 8 1.167699155088e+03 -5.713296502832e+03 1.891298274423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.274315 -18.782299 -18.753076 -18.749972 -9.993257 -9.956838 -9.952319 -9.950910 -9.939920 -9.897900 -9.880477 -9.880044 -9.879640 -9.876662 -9.876134 -9.875404 -9.874273 -9.872483 -7.867013 -5.886981 -5.885125 -5.883725 -0.958051 -0.948622 -0.861798 -0.783367 -0.725796 -0.713211 -0.700555 -0.689889 -0.666761 -0.650525 -0.616405 -0.577684 -0.560450 -0.550561 -0.535365 -0.512798 -0.501256 -0.499955 -0.483507 -0.469179 -0.444309 -0.430412 -0.417757 -0.409314 -0.403663 -0.401545 -0.392500 -0.384854 -0.380608 -0.372373 -0.368562 -0.365307 -0.357754 -0.353109 -0.346601 -0.341602 -0.335808 -0.318435 -0.313745 -0.296704 -0.292501 -0.290570 -0.284155 -0.276086 -0.273646 -0.267490 -0.264663 -0.261752 -0.248715 -0.235598 -0.229587 -0.227601 -0.223342 -0.219122 -0.071532 -0.035698 -0.013888 0.009797 0.038860 0.065196 0.073655 0.083507 0.088852 0.093759 0.097313 0.099110 0.105844 0.108745 0.116542 0.121020 0.131627 0.135314 0.140559 0.144613 0.150485 0.150778 0.155563 0.160826 0.166426 0.167927 0.174854 0.177434 0.180097 0.184353 0.186229 0.191215 0.194233 0.199589 0.203749 0.205396 0.208131 0.215629 0.221682 0.227115 0.233914 0.244350 0.247337 0.248477 0.251090 0.255534 0.260414 0.267397 0.277468 0.280246 0.282945 0.286001 0.301406 0.309023 0.311348 0.315434 0.317555 0.319159 0.322357 0.336554 0.342737 0.353436 0.356743 0.359080 0.371079 0.380174 0.387483 0.391978 0.402962 0.405852 0.409211 0.428892 0.436489 0.451542 0.457815 0.469554 0.476379 0.488958 0.495640 0.501865 0.511374 0.515360 0.531178 0.552432 0.557321 0.570136 0.576033 0.602152 0.613404 0.622701 0.647053 0.670914 0.719368 0.762073 0.764735 0.788965 0.800046 0.804609 0.833054 0.857449 0.866209 0.874031 0.888765 0.904901 0.915079 0.924411 0.932661 0.956347 0.961361 0.983729 0.991378 0.992892 0.997367 1.010547 1.025360 1.032982 1.042796 1.057875 1.075656 1.088073 1.089853 1.091549 1.093967 1.126879 1.130216 1.142448 1.146541 1.164218 1.172317 1.179430 1.184298 1.186250 1.197703 1.199734 1.225143 1.268674 1.284725 1.300396 1.320360 1.343682 1.391637 1.432265 1.470842 1.495022 1.562709 1.742230 5.100222 5.115281 5.126044 7.308022 22.430160 22.485047 22.530349 22.537319 22.571059 22.590417 22.602503 22.613473 22.629493 22.652724 22.672978 22.690003 22.702233 22.705021 41.426286 41.438567 41.521785 191.533478 121.098003 29.117700 29.119625 29.119843 15.960146 15.959249 15.953860 15.954884 15.956621 15.957201 15.957775 15.957990 15.958936 15.958382 15.958273 15.958015 15.957952 15.957744 18.404783 17.467288 17.472220 17.475801 2.422288 2.592419 2.850370 1.609893 1.379068 1.373499 1.459019 1.461321 1.783444 1.650553 1.481746 1.526830 2.068809 1.524069 1.477255 1.294556 1.199593 1.238538 1.243583 1.389543 1.099284 1.351120 0.887698 1.171891 1.617033 1.138501 1.822073 1.253929 1.364950 1.441682 1.142124 1.426378 1.298443 1.300247 1.111673 1.293666 1.202643 1.096616 1.259934 1.488716 1.320067 1.164934 1.734239 1.198108 1.106416 1.170436 1.056953 1.004792 1.586764 2.163607 2.143119 2.269384 2.329928 2.123544 3.067406 2.528114 2.334308 2.447663 1.998840 1.346867 1.294818 1.286471 1.229846 1.010715 1.052485 1.027753 1.256096 1.351449 1.085828 1.188157 1.267912 1.052920 1.283939 1.204477 1.307897 1.325377 0.977572 1.324217 1.163233 1.313955 1.150952 1.401774 1.167459 1.168927 0.912491 1.290712 1.278106 1.273893 1.196226 1.260677 1.240843 1.221754 1.329487 1.338629 1.560973 1.473192 1.610977 1.319491 1.629985 1.455243 1.507622 1.485959 1.585146 1.468163 1.514770 1.271655 1.359221 1.474616 1.625369 1.587491 1.035635 1.484076 1.475830 1.446438 1.578233 2.132704 1.491208 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PT8924.700S 2017-06-17T16:32:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.185842 -0.247255 -0.611026 -0.598324 -0.005987 -0.664876 -0.466545 -0.619821 -0.293888 -0.426789 -0.372691 -0.388425 -0.396998 -0.394696 -0.389905 -0.362011 -0.371306 -0.704303 0.232425 0.291793 0.277554 0.268922 0.235611 0.285684 0.291465 0.203521 0.184380 0.202156 0.212140 0.234060 0.191471 0.191322 0.200448 0.204883 0.199039 0.199682 0.192967 0.201681 0.196841 0.195612 0.192186 0.202435 0.201205 0.211357 0.210941 0.217221 0.00000 -9.95684 -9.95232 -9.95091 -9.93992 -9.89790 -9.88048 -9.88004 -9.87964 -9.87666 -9.87613 -9.87540 -9.87427 -9.87248 -7.86701 -5.88698 -5.88513 -5.88372 -0.95805 -0.94862 -0.86180 -0.78337 -0.72580 -0.71321 -0.70056 -0.68989 -0.66676 -0.65052 -0.61641 -0.57768 -0.56045 -0.55056 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6PX 6PY 6PZ 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 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 45 H 1S 2S 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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|45 H 1S|2S|46 H 1S|2S 0.74106 1.22735 0.97773 1.00598 1.14400 0.58093 1.79611 1.79689 1.79816 0.20833 0.20918 0.21001 0.69771 0.69774 0.70554 0.28877 0.40688 0.54576 1.13238 0.85938 0.94100 0.92847 1.12442 1.14038 1.14710 0.31266 0.31332 0.38169 1.13287 0.85894 0.97661 1.02297 1.08074 0.95367 1.22228 0.44444 0.35997 0.51791 1.13287 0.85893 0.97756 1.02323 0.79586 1.22859 1.23167 0.27895 0.50939 0.52135 1.17447 0.81411 0.74568 0.53746 0.80837 0.85017 0.88028 0.05371 0.07421 0.08583 1.17438 0.81403 0.72565 0.76156 0.93871 0.82932 0.86381 0.23694 0.11264 0.14211 1.17427 0.81421 0.72554 0.63364 0.89588 0.90121 0.87573 0.11897 0.14387 0.14194 1.17438 0.81408 0.72904 0.74858 0.91581 0.89850 0.81072 0.17829 0.16164 0.13495 1.17445 0.81412 0.74635 0.62536 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0.000000953 0.000003952 -0.000000920 -0.000000803 0.000004034 0.000001692 0.000009668 -0.000000738 -0.000000134 0.000002502 -0.000002225 0.000001265 0.000005070 0.000006474 0.000001106 0.000000796 0.000006048 0.000001679 0.000010817 0.000001221 0.000001366 0.000004831 0.000000977 0.000000258 0.000008368 0.000004771 248.21299999999985 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000086787 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H28O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16242.inp" -scrdir="/scratch/" chk=000086787-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 000086787 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000064 0.102100 0.024858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.846526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.5397066449 244 556 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311113 0.000000 1.638348 4.771380 0.000000 1.636464 3.726405 2.846965 0.000000 2.768774 1.464792 3.882336 3.777121 0.000000 1.965100 2.471271 2.917640 2.981048 1.535804 0.000000 2.746529 2.398363 3.585533 4.002638 1.554174 2.514196 0.000000 1.958583 2.876063 2.929440 2.976757 2.501706 2.849199 1.530664 0.000000 4.385188 1.480766 5.839346 4.527942 2.490839 3.164083 3.769251 4.319828 0.000000 4.968210 2.432134 6.553851 4.598078 3.740133 4.198013 4.814374 4.967243 1.532960 0.000000 4.474560 3.063880 6.031653 3.666643 4.157835 4.094270 5.180745 4.948659 2.566913 1.544982 0.000000 5.604336 4.401011 7.145428 4.478729 5.596796 5.545532 6.453555 6.009413 3.946064 2.579376 1.544546 0.000000 5.783425 5.432097 7.154043 4.367378 6.423365 6.039736 7.214414 6.536838 5.137477 3.956647 2.571606 1.545579 0.000000 7.154346 6.787262 8.492009 5.661501 7.863298 7.548743 8.559345 7.788871 6.487540 5.162000 3.957894 2.582716 1.544916 0.000000 7.743915 7.931333 8.887920 6.148684 8.858039 8.329648 9.509259 8.607173 7.717014 6.503448 5.151799 3.964708 2.580273 1.545684 0.000000 9.186534 9.283326 10.325094 7.580542 10.283308 9.827422 10.879348 9.936414 9.053043 7.745643 6.502703 5.166417 3.964723 2.583768 1.545245 0.000000 9.992972 10.473380 10.962351 8.360775 11.359906 10.753323 11.925455 10.902127 10.299175 9.071939 7.734184 6.511862 5.162677 3.966924 2.582422 1.546109 0.000000 11.441909 11.812770 12.427374 9.808194 12.763765 12.224259 13.294669 12.252557 11.620492 10.322763 9.063359 7.743580 6.505650 5.160998 3.961374 2.577248 1.544062 0.000000 3.754408 2.134504 4.653634 4.820193 1.110775 2.183767 2.202966 3.475567 2.682257 4.153402 4.809824 6.294453 7.217236 8.670496 9.711621 11.140829 12.243861 13.648591 0.000000 2.489320 2.637024 3.564118 2.909294 2.230641 1.098616 3.455153 3.637308 2.860658 3.686830 3.378325 4.839135 5.270436 6.809039 7.573834 9.090138 10.013725 11.495310 2.774739 0.000000 2.477420 3.445826 2.780708 3.713933 2.230422 1.100421 2.959188 3.448925 4.065559 5.210943 5.118438 6.577358 6.989466 8.509959 9.201747 10.720251 11.568282 13.064632 2.495853 1.831440 0.000000 3.740880 2.573487 4.636683 4.820316 2.175343 3.464846 1.102956 2.177166 3.894241 4.888605 5.510886 6.696373 7.621745 8.887158 9.950582 11.253367 12.384364 13.696033 2.558268 4.301690 3.959956 0.000000 3.094425 3.367133 3.419786 4.593483 2.189418 2.816137 1.105207 2.183360 4.618841 5.788262 6.118605 7.444508 8.128628 9.509526 10.385120 11.786639 12.768512 14.167285 2.494319 3.887374 2.836377 1.794931 0.000000 2.475687 3.962265 2.878527 3.521656 3.470143 3.690855 2.239685 1.098297 5.414345 6.040524 5.955272 6.927411 7.336421 8.518179 9.232196 10.520636 11.405227 12.734368 4.348443 4.543444 4.076997 2.764546 2.476874 0.000000 2.471776 2.663324 3.736509 2.881897 2.875870 3.357595 2.211364 1.098237 4.056047 4.398215 4.367471 5.248640 5.840525 6.994030 7.892219 9.154692 10.192739 11.490365 3.902541 3.899257 4.177553 2.496229 3.114122 1.837288 0.000000 5.261356 2.111306 6.640102 5.566166 2.942342 3.904478 4.116298 4.935710 1.109925 2.201359 3.531450 4.773523 6.081347 7.353022 8.654245 9.934866 11.232941 12.510949 2.761889 3.747716 4.668653 4.004562 4.894287 5.996093 4.712402 0.000000 4.312089 2.139543 5.627219 4.490732 2.605334 2.800023 4.102412 4.679326 1.111837 2.183015 2.746283 4.232958 5.215927 6.657747 7.760064 9.167157 10.323022 11.702320 2.664450 2.248458 3.559027 4.458910 4.780401 5.754023 4.600394 1.802498 0.000000 5.991534 3.380776 7.544390 5.594285 4.605392 5.047455 5.778090 6.045679 2.158719 1.109354 2.189874 2.869555 4.285090 5.350446 6.735200 7.895393 9.258288 10.451471 4.827062 4.435083 5.987142 5.799156 6.710434 7.126559 5.497040 2.447415 2.588793 0.000000 5.241277 2.579292 6.863616 4.868374 4.033849 4.736316 4.805161 4.866531 2.154014 1.108035 2.188527 2.784075 4.243214 5.257936 6.677389 7.806995 9.195921 10.367483 4.517558 4.419964 5.789032 4.677696 5.859758 5.884050 4.126861 2.568291 3.081308 1.779171 0.000000 3.471220 2.696889 5.043771 2.600467 3.632582 3.448585 4.459126 4.009335 2.759521 2.183667 1.107446 2.175783 2.802117 4.234067 5.265858 6.670557 7.808112 9.183271 4.476790 2.886740 4.501003 4.900881 5.382207 4.965039 3.447263 3.824615 2.954489 3.101755 2.583702 0.000000 4.663637 3.562092 6.085824 3.899259 4.391186 4.037457 5.605904 5.478642 2.844200 2.178272 1.111623 2.176394 2.786197 4.240585 5.254903 6.671914 7.796402 9.179709 4.922954 3.105989 4.933365 6.068242 6.425385 6.485456 5.075501 3.801567 2.575240 2.499942 3.098608 1.778260 0.000000 6.564914 5.010939 8.110083 5.516865 6.252910 6.274545 7.228683 6.939790 4.264308 2.805114 2.188206 1.111154 2.183315 2.824612 4.258578 5.295226 6.696925 7.830855 6.812714 5.500379 7.279846 7.402186 8.220477 7.901508 6.190974 4.924493 4.519680 2.646480 3.067008 3.097910 2.548146 0.000000 5.755118 4.436835 7.333384 4.660489 5.737474 5.894406 6.373140 5.837358 4.211979 2.821446 2.177612 1.110379 2.179568 2.802518 4.251495 5.280296 6.692168 7.821616 6.492577 5.359167 6.973947 6.479509 7.423624 6.696149 4.936133 4.952951 4.741624 3.239271 2.571292 2.518557 3.092078 1.778076 0.000000 5.019269 5.215541 6.313137 3.492457 6.070899 5.586707 6.696917 5.844496 5.214448 4.233500 2.778097 2.177131 1.109158 2.183279 2.819721 4.261530 5.293316 6.697316 6.972253 4.928988 6.512471 7.181097 7.568247 6.547327 5.182718 6.237437 5.296887 4.802305 4.459000 2.550042 3.076504 3.095473 2.541064 0.000000 5.963387 5.738685 7.235210 4.603031 6.592601 6.024569 7.544335 6.971411 5.283905 4.241508 2.810830 2.179365 1.110454 2.179195 2.801433 4.245810 5.269785 6.675164 7.304682 5.123038 6.879212 8.048288 8.382479 7.800136 6.409920 6.239250 5.132817 4.439555 4.773083 3.150505 2.565818 2.528700 3.094665 1.774224 0.000000 7.254104 6.804280 8.628992 5.786220 7.954051 7.795511 8.485843 7.640291 6.652083 5.291295 4.245239 2.819759 2.180210 1.110406 2.180042 2.813717 4.257552 5.282506 8.807491 7.176681 8.805811 8.714248 9.478667 8.312167 6.747497 7.472753 6.990365 5.567338 5.153546 4.412436 4.775476 3.165650 2.582599 2.533776 3.095366 0.000000 7.937018 7.201448 9.328138 6.520072 8.350480 8.111279 9.161644 8.528579 6.692315 5.280679 4.255666 2.807014 2.181897 1.110780 2.180439 2.811099 4.252424 5.275185 9.062810 7.308064 9.077992 9.431109 10.134213 9.327970 7.724034 7.457280 6.855380 5.237580 5.408376 4.778032 4.455922 2.592312 3.111904 3.099103 2.542039 1.776711 0.000000 7.194820 7.791932 8.228497 5.563660 8.612294 8.011393 9.130096 8.100554 7.775237 6.682330 5.262599 4.255201 2.807546 2.179638 1.109972 2.180754 2.813950 4.253697 9.537548 7.343446 8.848342 9.625670 9.959323 8.624889 7.426024 8.772208 7.819926 7.081989 6.824866 5.140848 5.416910 4.794669 4.454237 2.591002 3.120130 2.534283 3.095459 0.000000 7.879115 8.138405 8.954926 6.319598 8.976620 8.315443 9.758259 8.939997 7.807384 6.672121 5.268737 4.245308 2.806668 2.179629 1.110415 2.179823 2.808107 4.247221 9.770833 7.468402 9.115560 10.276338 10.581809 9.604352 8.320381 8.757000 7.696921 6.824480 7.017769 5.455052 5.134868 4.436451 4.779542 3.142989 2.569380 3.095197 2.536009 1.775245 0.000000 9.268697 9.301686 10.441689 7.678081 10.358444 10.023246 10.826916 9.825146 9.177898 7.838775 6.687382 5.294945 4.257775 2.817228 2.181358 1.110419 2.179863 2.804845 11.253568 9.373729 10.961400 11.122896 11.766876 10.358878 8.972673 10.030262 9.417479 8.050478 7.743555 6.790652 7.029607 5.490969 5.173137 4.455650 4.785620 2.590742 3.139655 2.535780 3.096478 0.000000 9.807397 9.588731 11.022307 8.240746 10.659084 10.264877 11.357734 10.524771 9.199428 7.823669 6.686909 5.280780 4.252919 2.811771 2.181264 1.110585 2.180063 2.802050 11.447426 9.468927 11.175686 11.685904 12.294726 11.184904 9.722150 10.010661 9.310544 7.817842 7.907189 7.027214 6.810043 5.173734 5.449000 4.795019 4.442973 3.135516 2.581715 3.096972 2.538256 1.776258 0.000000 9.574525 10.369119 10.435598 7.941032 11.170255 10.509443 11.626456 10.507832 10.343610 9.201653 7.808841 6.692937 5.279749 4.253583 2.808996 2.178221 1.109232 2.182508 12.107166 9.841169 11.289897 12.126040 12.425760 10.920591 9.837283 11.324886 10.368686 9.514062 9.304352 7.724890 7.906708 7.050085 6.823239 5.175072 5.445414 4.449137 4.785793 2.584075 3.128929 2.532428 3.093647 0.000000 10.092478 10.624092 11.011733 8.481835 11.445886 10.736016 12.118482 11.160772 10.359817 9.186325 7.805564 6.679466 5.272994 4.248126 2.806208 2.178082 1.109380 2.182072 12.283965 9.927854 11.493743 12.640931 12.922687 11.702914 10.521673 11.304887 10.268526 9.316033 9.438742 7.930268 7.709104 6.804337 7.032680 5.466420 5.143789 4.785443 4.439034 3.132763 2.574430 3.093401 2.534492 1.774227 0.000000 11.540345 11.866960 12.553228 9.915795 12.862126 12.417277 13.288597 12.197478 11.758924 10.434928 9.237097 7.871843 6.727452 5.323101 4.285914 2.844986 2.198123 1.106578 13.779153 11.755987 13.296814 13.627301 14.186420 12.634090 11.382156 12.628705 11.938833 10.611809 10.362869 9.309591 9.481438 8.007275 7.792802 6.859193 7.067271 5.210523 5.499603 4.477741 4.813566 2.619799 3.164872 2.548276 3.108453 0.000000 11.974566 12.089295 13.037752 10.355044 13.101454 12.608857 13.721672 12.765801 11.770614 10.418508 9.231730 7.857541 6.719697 5.316039 4.282054 2.842561 2.197731 1.106628 13.933388 11.827122 13.469593 14.087941 14.624320 13.318517 11.980165 12.607861 11.848899 10.430533 10.481529 9.479429 9.313821 7.787381 7.975093 7.080900 6.833879 5.499471 5.195659 4.815883 4.469092 3.166056 2.614005 3.108494 2.548486 1.785775 0.000000 12.072733 12.657264 12.955263 10.437291 13.540632 12.915082 14.056240 12.973998 12.495937 11.245234 9.931242 8.673306 7.360086 6.101058 4.781468 3.541104 2.205239 1.105792 14.438463 12.187002 13.706921 14.508558 14.888400 13.409895 12.258051 13.417821 12.525142 11.398041 11.329487 10.001676 9.990656 8.797478 8.793641 7.476968 7.451130 6.272796 6.264421 4.943357 4.934966 3.821746 3.818808 2.532077 2.530369 1.787366 1.787726 0.000000 C14H28O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,17,16,15,14,13,12,11,10,7,9,8,6,5,3,4,2,1/E:(15,16)/CRV:15.1,16.1/rA:46SOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5868395 0.1065623 0.0940827 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= 14196 NPrTT= 69096 LenC2= 11329 LenP2D= 34318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.34D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1172.01265275024 -1172.22300996755 -0.210357217305 -1172.27090478775 -0.047894820200 -1171.26597473382 1.004930053930 -1172.69386245552 -1.427887721706 -1172.64272784687 0.051134608653 -1172.67991513046 -0.037187283587 -1172.75731561170 -0.077400481247 -1172.75885135871 -0.001535747008 -1172.75901477344 -0.000163414726 -1172.75907949834 -0.000064724899 -1172.75908200665 -0.000002508310 -1172.75926893876 -0.000186932110 -1172.75926923008 -0.000000291322 -1172.75926912105 0.000000109028 -1172.75926925092 -0.000000129872 -1172.75926927442 -0.000000023496 -1172.75926927646 -0.000000002042 -1172.75926927676 -0.000000000296 -1172.75926927675 0.000000000008 -1172.75926928 20 1.167699684971e+03 -5.713297223874e+03 1.891298562982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087391. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.57D+02 6.60D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.79D+02 6.07D+00. 138 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.59D-01 1.93D-01. 137 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.59D-04 2.66D-03. 65 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.93D-09 1.21D-05. 6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.72D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.44D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 624 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.615 -2.946 184.169 -0.096 2.359 152.832 349.257 13.205 329.771 6.353 11.517 283.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3216.300S 2017-06-17T16:46:28.000+02:00 -88.27430 -18.78227 -18.75306 -18.74997 -9.99325 -9.95683 -9.95232 -9.95090 -9.93993 -9.89790 -9.88048 -9.88004 -9.87964 -9.87666 -9.87613 -9.87540 -9.87427 -9.87248 -7.86700 -5.88697 -5.88511 -5.88371 -0.95804 -0.94862 -0.86179 -0.78337 -0.72580 -0.71321 -0.70056 -0.68989 -0.66676 -0.65052 -0.61641 -0.57768 -0.56045 -0.55056 -0.53537 -0.51280 -0.50126 -0.49995 -0.48350 -0.46918 -0.44431 -0.43040 -0.41776 -0.40931 -0.40366 -0.40154 -0.39250 -0.38485 -0.38061 -0.37237 -0.36856 -0.36531 -0.35776 -0.35311 -0.34660 -0.34160 -0.33581 -0.31843 -0.31374 -0.29670 -0.29250 -0.29057 -0.28415 -0.27609 -0.27365 -0.26749 -0.26466 -0.26175 -0.24871 -0.23559 -0.22958 -0.22760 -0.22333 -0.21912 -0.07152 -0.03569 -0.01389 0.00986 0.03887 0.06520 0.07365 0.08351 0.08885 0.09376 0.09731 0.09911 0.10584 0.10875 0.11654 0.12102 0.13163 0.13531 0.14056 0.14461 0.15048 0.15078 0.15556 0.16083 0.16642 0.16792 0.17485 0.17743 0.18009 0.18435 0.18623 0.19121 0.19423 0.19959 0.20375 0.20540 0.20813 0.21563 0.22168 0.22712 0.23391 0.24436 0.24734 0.24848 0.25109 0.25554 0.26042 0.26741 0.27747 0.28027 0.28294 0.28600 0.30140 0.30905 0.31135 0.31544 0.31755 0.31916 0.32236 0.33659 0.34276 0.35344 0.35674 0.35910 0.37109 0.38018 0.38749 0.39199 0.40298 0.40588 0.40921 0.42890 0.43651 0.45155 0.45783 0.46957 0.47640 0.48897 0.49564 0.50187 0.51137 0.51536 0.53118 0.55243 0.55732 0.57014 0.57604 0.60219 0.61341 0.62274 0.64706 0.67093 0.71938 0.76208 0.76474 0.78898 0.80006 0.80461 0.83307 0.85745 0.86622 0.87405 0.88877 0.90490 0.91508 0.92441 0.93268 0.95635 0.96136 0.98373 0.99138 0.99289 0.99736 1.01055 1.02536 1.03298 1.04280 1.05788 1.07566 1.08808 1.08985 1.09155 1.09397 1.12688 1.13022 1.14246 1.14655 1.16422 1.17232 1.17943 1.18431 1.18625 1.19771 1.19973 1.22515 1.26867 1.28472 1.30039 1.32035 1.34369 1.39164 1.43228 1.47085 1.49503 1.56272 1.74225 5.10025 5.11528 5.12606 7.30804 22.43016 22.48505 22.53035 22.53732 22.57106 22.59042 22.60251 22.61347 22.62950 22.65273 22.67298 22.69001 22.70224 22.70502 41.42630 41.43858 41.52181 191.53349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.961930 -0.280921 -0.570434 -0.558474 -0.024150 -0.598967 -0.425238 -0.565863 -0.281036 -0.406985 -0.379295 -0.374697 -0.383152 -0.381866 -0.372986 -0.353293 -0.356617 -0.697479 0.237487 0.278514 0.288006 0.264485 0.233825 0.284515 0.295756 0.213605 0.180781 0.195139 0.217432 0.251112 0.175144 0.182152 0.192429 0.216201 0.186018 0.191419 0.186362 0.195666 0.187491 0.187525 0.185033 0.196888 0.194128 0.209518 0.208430 0.214462 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 S O O O C C C C C C C C C C C C C C 0.961930 -0.280921 -0.570434 -0.558474 0.213338 -0.032448 0.073072 0.014408 0.113350 0.005586 0.046961 -0.000116 0.019067 -0.004084 0.010171 0.019265 0.034398 -0.065069 0.00000 -1.42072423e+00 2.24414853e+00 1.48919570e-01 2.21615093e+02 -2.94605844e+00 1.84168610e+02 -9.60706789e-02 2.35912273e+00 1.52832360e+02 -18.1301 -11.5382 -0.0020 -0.0009 0.0010 1.4054 6.7113 15.5432 15.8309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7939 14.8786 15.2886 38.0329 44.9102 56.1888 74.6992 81.9063 104.4209 109.7783 120.1796 133.7803 150.2214 158.0535 185.6536 196.5459 212.5447 226.5082 232.8328 260.0825 274.9280 280.9906 317.5121 339.8359 365.1303 391.6303 439.4416 462.5677 466.6706 518.8501 525.4596 538.4133 668.3350 719.1739 723.3892 731.7088 753.6628 784.8473 801.7427 813.2098 840.9037 848.3123 866.9067 870.7785 885.9253 892.2069 921.6452 943.7610 954.8001 975.6097 984.2555 993.0197 1014.2839 1018.5184 1033.1739 1059.4751 1063.3511 1076.4899 1078.9633 1082.1360 1087.2255 1093.5932 1116.5097 1124.2707 1147.9639 1158.3326 1178.0206 1184.6450 1199.5038 1217.2008 1227.1331 1248.1204 1250.9085 1257.0930 1267.9602 1276.7473 1279.2338 1286.0864 1289.5946 1290.5766 1293.2882 1303.0963 1321.6307 1329.7759 1341.3801 1351.3934 1355.0336 1366.0043 1369.1267 1385.8796 1400.3006 1408.0752 1438.0153 1447.8219 1460.7619 1461.2509 1464.6591 1468.7088 1475.3366 1475.6274 1478.6862 1481.7389 1487.3040 1489.9393 2936.6179 2944.5960 2947.5364 2949.2847 2951.0642 2955.3805 2961.6547 2962.6547 2967.3235 2969.9986 2974.3758 2982.4015 2987.8711 2993.7716 2999.3011 3009.9552 3020.3086 3022.9492 3028.3147 3038.5944 3048.8824 3061.4152 3066.7336 3068.6423 3076.3868 3091.8049 3160.6536 3178.6321 1.8261 3.8435 4.2793 3.6545 4.6607 5.4194 1.7182 3.0850 3.2734 3.7429 1.9817 2.2447 2.1693 2.9073 7.0770 2.8749 3.3299 1.1166 2.9719 2.7966 5.1325 5.3151 3.2417 2.3922 2.7032 3.0703 3.4196 3.7302 3.6883 2.8969 5.4460 5.1491 2.4134 1.0599 1.0818 1.1589 1.2476 1.7678 5.6946 1.5508 2.1312 2.1439 1.7820 2.8218 1.8308 1.6137 2.4359 1.6246 1.5405 2.0877 2.4210 2.7734 2.0581 1.5068 3.6769 2.1176 1.9313 2.3110 2.2496 2.0970 1.7781 1.2750 1.6403 2.6805 1.8145 1.4566 1.4232 1.7218 1.2599 1.4061 1.3080 1.2342 1.3127 1.2750 1.4287 1.1806 1.0771 1.1973 1.1164 1.2530 1.1531 1.1540 1.3338 1.3515 1.4640 1.6672 1.6128 1.5869 1.3403 1.2165 1.1074 1.1047 1.0961 1.0818 1.0714 1.0717 1.0663 1.0788 1.0728 1.0481 1.0815 1.0836 1.0875 1.0977 1.0568 1.0592 1.0589 1.0590 1.0638 1.0602 1.0612 1.0833 1.0586 1.0369 1.0659 1.0950 1.0958 1.0996 1.1013 1.1019 1.0989 1.0608 1.1034 1.1043 1.1027 1.0562 1.1007 1.0993 1.0574 1.1017 1.1114 1.1131 0.0001 0.0005 0.0006 0.0031 0.0055 0.0101 0.0056 0.0122 0.0210 0.0266 0.0169 0.0237 0.0288 0.0428 0.1437 0.0654 0.0886 0.0338 0.0949 0.1115 0.2286 0.2473 0.1925 0.1628 0.2123 0.2774 0.3891 0.4703 0.4733 0.4595 0.8859 0.8794 0.6351 0.3230 0.3335 0.3656 0.4175 0.6416 2.1567 0.6042 0.8879 0.9090 0.7890 1.2606 0.8466 0.7568 1.2191 0.8525 0.8274 1.1708 1.3818 1.6113 1.2475 0.9210 2.3125 1.4005 1.2866 1.5779 1.5430 1.4468 1.2384 0.8984 1.2047 1.9962 1.4088 1.1515 1.1637 1.4237 1.0681 1.2274 1.1605 1.1328 1.2102 1.1872 1.3534 1.1339 1.0385 1.1667 1.0939 1.2296 1.1364 1.1546 1.3727 1.4081 1.5521 1.7939 1.7448 1.7447 1.4802 1.3766 1.2794 1.2904 1.3355 1.3361 1.3470 1.3483 1.3477 1.3711 1.3758 1.3447 1.3932 1.4018 1.4174 1.4357 5.3696 5.4110 5.4201 5.4270 5.4583 5.4561 5.4842 5.6024 5.4915 5.3887 5.5560 5.7385 5.7636 5.8065 5.8368 5.8817 5.9064 5.7113 5.9618 6.0074 6.0395 5.8323 6.0990 6.0987 5.8962 6.2052 6.5416 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