Gaussian 09 GINC-KIMIK2077 CBGUSER 000097577 EM64L-G09RevD.01 27-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 228.11739999999986 0 1 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5283.inp" -scrdir="/scratch/" chk=000097577.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097577 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 10 11 8 24 9 25 12 29 13 10 13 14 17 30 31 9 10 18 11 19 20 12 21 22 23 15 16 26 17 27 17 28 1.4392 1.4439 1.4134 0.9721 1.4273 0.9717 1.4168 0.9724 1.2299 1.4407 1.4091 1.3926 1.3669 1.0126 1.0124 1.514 1.5205 1.0969 1.5219 1.093 1.0965 1.5229 1.096 1.0926 1.0949 1.4951 1.3374 1.0796 1.3444 1.0854 1.45 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 9 12 10 10 13 17 17 30 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 6 6 8 1 1 1 9 9 12 4 4 4 11 11 22 5 5 6 6 6 16 13 13 17 14 14 17 7 7 15 1 2 3 4 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 11 24 25 29 13 14 14 30 31 31 9 10 18 10 18 18 8 11 19 11 19 19 6 8 20 8 20 20 9 12 21 12 21 21 11 22 23 22 23 23 6 15 15 16 26 26 17 27 27 17 28 28 15 16 16 109.2989 107.4832 109.0268 107.1524 119.9249 119.9212 120.154 119.8688 120.2326 119.8986 112.2252 112.5778 108.3658 102.1369 109.5509 111.9108 110.3055 107.9512 107.7394 102.077 113.8823 114.6939 110.782 106.3 108.2137 110.6269 109.2649 111.6034 105.8839 108.1674 106.7504 113.3147 112.4047 109.9398 108.6657 108.4695 108.2609 112.7332 110.2134 108.3902 124.7377 118.7982 116.4641 122.5143 118.2602 119.2241 121.4865 116.8509 121.6627 120.721 120.1808 119.0979 123.4092 117.9307 118.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 24 24 24 25 25 25 29 29 29 13 13 13 14 14 14 10 10 14 14 10 10 13 13 30 30 31 31 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 8 8 8 19 19 19 1 1 1 9 9 9 21 21 21 5 5 6 6 6 6 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 20 9 12 21 9 10 18 8 11 19 11 22 23 1 8 20 1 8 20 5 15 5 15 16 26 16 26 15 16 15 16 3 11 19 3 11 19 3 11 19 1 6 20 1 6 20 1 6 20 1 12 21 1 12 21 1 12 21 4 22 23 4 22 23 4 22 23 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 15 -131.2045 -10.9693 109.0342 -13.125 108.6416 -133.0906 175.3477 60.7733 -63.5506 -61.5475 49.2081 173.5903 179.2554 -57.8649 59.5523 -148.9441 93.4355 -29.8146 31.0705 -86.5499 150.2 -0.0296 179.9728 179.9557 -0.0419 -179.9908 -0.4291 0.0239 179.5855 0.0266 -179.9771 179.9724 -0.0312 -43.4258 -157.96 77.8482 77.3785 -37.1557 -161.3475 -163.8434 81.6224 -42.5694 151.007 -88.6573 33.2286 30.4477 150.7833 -87.3308 -86.6459 33.6898 155.5757 -84.5581 157.0415 31.6365 31.6963 -86.7041 147.8909 155.3435 36.9431 -88.4619 62.4589 -57.8124 -179.0627 179.5293 59.258 -61.9923 -53.7544 -174.0257 64.724 -179.9732 0.0331 0.0245 -179.9692 0.0143 179.8137 -179.5433 0.2561 -179.9925 0.0112 0.0009 -179.9954 179.972 -0.0315 0.1704 -179.8331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7775 LenP2D= 25957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.16D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00404 0.00432 0.00737 0.00984 0.01221 0.01402 0.01536 0.01780 0.01891 0.02060 0.02126 0.02130 0.02227 0.02382 0.02467 0.02976 0.03574 0.03771 0.04360 0.04638 0.05243 0.05464 0.05843 0.06087 0.06127 0.06407 0.06701 0.06729 0.07386 0.07740 0.09241 0.10919 0.11125 0.13688 0.14225 0.15505 0.15815 0.15998 0.16000 0.16019 0.16178 0.16250 0.16394 0.17795 0.18380 0.20085 0.21471 0.22216 0.22435 0.23488 0.24160 0.24886 0.25032 0.28049 0.29918 0.30496 0.30772 0.32314 0.33852 0.34067 0.34151 0.34284 0.34436 0.34504 0.35185 0.35345 0.35394 0.36027 0.36919 0.37748 0.39251 0.40938 0.42083 0.43491 0.44475 0.45134 0.45546 0.45572 0.51562 0.52494 0.53034 0.53310 0.54542 0.55419 0.69529 0.85515 RFO step: Lambda=-7.53542370D-08. 1 2 3 0.00095320 0.00000143 0.00000000 0.00000165 0.00000126 0.00000126 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 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 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 2.74074 2.82761 2.73276 1.92626 2.74947 1.89147 2.77279 1.87068 2.44752 2.83549 2.71102 2.60670 2.61779 1.92087 1.92020 2.93181 2.95062 2.09665 2.91120 2.09657 2.09174 2.89654 2.08219 2.10157 2.10103 2.70245 2.61426 2.06626 2.66222 2.06633 2.72810 2.06571 1.91362 1.81308 1.83732 1.90792 2.02141 2.12110 2.13874 2.10833 2.11108 2.06361 1.90185 1.96197 1.95268 1.79275 1.93422 1.91426 1.91015 1.91284 1.92679 1.80407 1.94558 1.96060 1.90444 1.87557 1.91979 1.97203 1.87760 1.91446 1.83947 1.93701 1.84874 1.96809 1.94169 1.92366 1.87520 1.93494 1.94168 1.93125 1.88433 1.89603 2.07463 2.18582 2.02273 2.11533 2.01017 2.15763 2.13025 2.02896 2.12393 2.08244 2.08497 2.11566 2.12245 2.08402 2.07672 -2.22385 -0.07981 2.00347 -0.29208 1.84372 -2.35160 2.85046 0.87517 -1.28781 0.50569 2.47267 -1.64202 2.98622 -1.18472 0.92722 -3.06767 1.13028 -0.98542 0.00869 -2.07654 2.09094 -0.08044 3.06644 3.12711 -0.00920 -3.07760 0.05409 -0.00567 3.12602 0.01553 -3.12730 3.13769 -0.00513 -0.62124 -2.65822 1.51529 1.46265 -0.57433 -2.68401 -2.77718 1.46903 -0.64065 2.45457 -1.72683 0.36788 0.41306 2.51486 -1.67362 -1.64446 0.45734 2.55205 -1.49371 2.67380 0.50220 0.54136 -1.57431 2.53727 2.64082 0.52515 -1.64645 1.01348 -1.10109 3.10930 3.07272 0.95815 -1.11465 -1.02902 3.13961 1.06680 -3.12161 0.01049 0.01431 -3.13677 0.01554 3.14112 -3.11529 0.01029 3.13533 -0.00503 0.00374 -3.13662 3.13257 -0.01022 0.00728 -3.13551 0.00005 0.00000 -0.00006 0.00012 0.00002 -0.00005 0.00001 0.00001 -0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00006 -0.00001 -0.00013 -0.00012 0.00001 0.00003 -0.00015 0.00006 0.00024 -0.00013 0.00003 0.00001 0.00000 0.00010 -0.00024 0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00011 0.00009 0.00001 0.00009 0.00001 -0.00006 0.00000 -0.00002 0.00018 0.00018 -0.00009 -0.00005 0.00000 0.00006 -0.00003 0.00001 0.00001 -0.00020 0.00003 0.00028 -0.00003 -0.00010 -0.00002 -0.00009 0.00005 0.00003 -0.00003 0.00003 0.00000 -0.00010 -0.00004 0.00014 0.00021 -0.00016 -0.00005 0.00005 0.00004 0.00008 0.00001 -0.00020 0.00001 -0.00004 0.00017 -0.00012 0.00010 -0.00007 -0.00005 -0.00007 0.00017 -0.00011 0.00002 0.00005 -0.00007 0.00003 0.00015 -0.00018 -0.00007 0.00002 0.00005 -0.00012 0.00005 0.00007 -0.00123 -0.00106 -0.00106 0.00089 0.00096 0.00105 -0.00089 -0.00075 -0.00097 0.00027 0.00022 0.00027 0.00295 0.00315 0.00312 0.00016 0.00014 0.00018 0.00052 0.00050 0.00054 0.00002 0.00015 -0.00034 -0.00022 -0.00018 -0.00040 0.00020 -0.00002 0.00006 0.00001 -0.00015 -0.00019 -0.00018 -0.00018 -0.00018 -0.00024 -0.00025 -0.00025 -0.00033 -0.00033 -0.00034 0.00055 0.00053 0.00043 0.00079 0.00076 0.00067 0.00093 0.00091 0.00081 -0.00029 -0.00039 -0.00026 -0.00038 -0.00048 -0.00035 -0.00036 -0.00045 -0.00033 0.00001 -0.00023 -0.00020 0.00011 -0.00013 -0.00009 -0.00013 -0.00037 -0.00033 0.00024 0.00011 0.00010 -0.00002 -0.00005 -0.00009 0.00018 0.00014 -0.00001 0.00004 0.00011 0.00016 -0.00002 -0.00007 0.00003 -0.00002 0.00004 -0.00004 -0.00008 0.00017 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00012 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00012 -0.00006 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00020 0.00006 -0.00003 -0.00010 -0.00011 -0.00002 0.00002 0.00003 -0.00008 0.00007 0.00001 -0.00003 -0.00012 0.00007 -0.00008 0.00002 0.00005 0.00005 0.00005 0.00008 -0.00005 -0.00003 0.00005 -0.00009 0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00016 -0.00017 -0.00011 0.00020 0.00024 0.00014 0.00040 0.00038 0.00038 -0.00029 -0.00017 -0.00025 0.00214 0.00219 0.00220 -0.00024 -0.00026 -0.00037 -0.00023 -0.00025 -0.00036 -0.00008 -0.00009 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0.00023 -0.00011 0.00000 0.00011 0.00012 0.00003 -0.00002 -0.00015 -0.00008 -0.00003 0.00020 -0.00016 0.00012 -0.00010 -0.00004 -0.00006 0.00017 -0.00012 0.00005 0.00004 -0.00009 0.00004 0.00015 -0.00019 -0.00008 0.00002 0.00006 -0.00012 0.00007 0.00005 -0.00139 -0.00123 -0.00117 0.00108 0.00120 0.00119 -0.00049 -0.00038 -0.00058 -0.00002 0.00004 0.00002 0.00509 0.00534 0.00532 -0.00008 -0.00012 -0.00019 0.00029 0.00025 0.00018 -0.00006 0.00006 -0.00043 -0.00031 -0.00013 -0.00036 0.00026 0.00003 0.00010 0.00010 -0.00024 -0.00023 -0.00013 -0.00022 -0.00023 -0.00010 -0.00018 -0.00019 -0.00031 -0.00039 -0.00040 0.00081 0.00070 0.00072 0.00085 0.00074 0.00075 0.00117 0.00106 0.00108 -0.00048 -0.00068 -0.00045 -0.00050 -0.00070 -0.00047 -0.00044 -0.00064 -0.00041 0.00040 0.00010 0.00013 0.00060 0.00030 0.00034 0.00033 0.00003 0.00007 0.00031 0.00019 0.00018 0.00006 -0.00007 -0.00014 0.00018 0.00011 0.00000 -0.00001 0.00012 0.00012 -0.00006 -0.00006 0.00001 0.00002 2.74087 2.82764 2.73262 1.92642 2.74933 1.89133 2.77279 1.87072 2.44736 2.83549 2.71125 2.60654 2.61780 1.92087 1.92020 2.93193 2.95050 2.09673 2.91125 2.09655 2.09175 2.89651 2.08220 2.10158 2.10107 2.70237 2.61434 2.06626 2.66231 2.06634 2.72804 2.06571 1.91357 1.81337 1.83744 1.90784 2.02140 2.12108 2.13879 2.10830 2.11109 2.06363 1.90185 1.96206 1.95293 1.79262 1.93402 1.91422 1.91008 1.91292 1.92674 1.80412 1.94562 1.96056 1.90422 1.87561 1.91985 1.97226 1.87750 1.91446 1.83958 1.93713 1.84877 1.96808 1.94154 1.92358 1.87517 1.93514 1.94151 1.93137 1.88423 1.89600 2.07457 2.18599 2.02261 2.11538 2.01021 2.15754 2.13030 2.02911 2.12374 2.08236 2.08498 2.11572 2.12232 2.08409 2.07677 -2.22524 -0.08104 2.00230 -0.29100 1.84492 -2.35042 2.84997 0.87479 -1.28839 0.50567 2.47272 -1.64200 2.99130 -1.17938 0.93253 -3.06775 1.13016 -0.98561 0.00898 -2.07629 2.09112 -0.08050 3.06650 3.12668 -0.00951 -3.07773 0.05373 -0.00540 3.12605 0.01563 -3.12720 3.13746 -0.00537 -0.62138 -2.65843 1.51506 1.46255 -0.57451 -2.68420 -2.77749 1.46864 -0.64105 2.45538 -1.72613 0.36860 0.41391 2.51559 -1.67287 -1.64328 0.45840 2.55312 -1.49419 2.67312 0.50175 0.54086 -1.57502 2.53680 2.64039 0.52451 -1.64686 1.01388 -1.10099 3.10943 3.07332 0.95845 -1.11432 -1.02868 3.13964 1.06687 -3.12130 0.01068 0.01449 -3.13671 0.01547 3.14098 -3.11511 0.01040 3.13533 -0.00503 0.00387 -3.13650 3.13252 -0.01028 0.00730 -3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000015 0.005261 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972656e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 10 11 8 24 9 25 12 29 13 10 13 14 17 30 31 9 10 18 11 19 20 12 21 22 23 15 16 26 17 27 17 28 1.4503 1.4963 1.4461 1.0193 1.455 1.0009 1.4673 0.9899 1.2952 1.5005 1.4346 1.3794 1.3853 1.0165 1.0161 1.5514 1.5614 1.1095 1.5405 1.1095 1.1069 1.5328 1.1018 1.1121 1.1118 1.4301 1.3834 1.0934 1.4088 1.0935 1.4437 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 9 12 10 10 13 17 17 30 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 6 6 8 1 1 1 9 9 12 4 4 4 11 11 22 5 5 6 6 6 16 13 13 17 14 14 17 7 7 15 1 2 3 4 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 11 24 25 29 13 14 14 30 31 31 9 10 18 10 18 18 8 11 19 11 19 19 6 8 20 8 20 20 9 12 21 12 21 21 11 22 23 22 23 23 6 15 15 16 26 26 17 27 27 17 28 28 15 16 16 109.6425 103.8816 105.2707 109.316 115.8182 121.5302 122.5407 120.7986 120.9559 118.2364 108.9679 112.4128 111.8801 102.7171 110.8228 109.6791 109.4437 109.5978 110.397 103.3654 111.4733 112.3339 109.1166 107.4624 109.9956 112.9892 107.5788 109.6904 105.394 110.9825 105.9249 112.7635 111.2507 110.2177 107.441 110.8637 111.2498 110.6526 107.9641 108.6347 118.8674 125.238 115.8938 121.1996 115.1744 123.6234 122.0545 116.2508 121.6924 119.3152 119.4598 121.2184 121.6072 119.4053 118.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 24 24 24 25 25 25 29 29 29 13 13 13 14 14 14 10 10 14 14 10 10 13 13 30 30 31 31 2 2 2 10 10 10 18 18 18 2 2 2 9 9 9 18 18 18 3 3 3 8 8 8 19 19 19 1 1 1 9 9 9 21 21 21 5 5 6 6 6 6 26 26 13 13 27 27 14 14 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 20 9 12 21 9 10 18 8 11 19 11 22 23 1 8 20 1 8 20 5 15 5 15 16 26 16 26 15 16 15 16 3 11 19 3 11 19 3 11 19 1 6 20 1 6 20 1 6 20 1 12 21 1 12 21 1 12 21 4 22 23 4 22 23 4 22 23 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 -127.4171 -4.5729 114.7902 -16.7351 105.6375 -134.737 163.3192 50.1435 -73.7861 28.974 141.6738 -94.0806 171.0976 -67.8795 53.1257 -175.7646 64.7605 -56.4607 0.4981 -118.9767 119.8021 -4.6086 175.694 179.1701 -0.5272 -176.3337 3.0991 -0.3248 179.108 0.8897 -179.181 179.7767 -0.2941 -35.5945 -152.3047 86.8195 83.8034 -32.9068 -153.7825 -159.1206 84.1692 -36.7065 140.6363 -98.9399 21.0781 23.6668 144.0906 -95.8913 -94.2204 26.2034 146.2214 -85.5835 153.1973 28.7737 31.0178 -90.2014 145.375 151.308 30.0888 -94.3347 58.068 -63.0875 178.1495 176.0536 54.8981 -63.8649 -58.9582 179.8863 61.1233 -178.8553 0.601 0.8201 -179.7236 0.8906 179.9731 -178.493 0.5896 179.6414 -0.2881 0.2145 -179.715 179.4832 -0.5857 0.4173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584961 0.000000 2.994991 2.726062 0.000000 2.805201 5.696224 4.746266 0.000000 4.142494 3.277324 5.027674 6.693039 0.000000 2.370338 3.169804 4.336116 4.492084 2.339554 0.000000 6.253699 6.780645 8.498874 7.341138 4.735492 4.191906 0.000000 2.368912 1.413420 2.414378 4.293968 3.535429 2.435413 6.326901 0.000000 2.367234 2.430808 1.427304 3.762505 4.832630 3.605335 7.609220 1.514008 0.000000 1.439211 2.441322 2.925120 4.025128 2.838690 1.440743 5.631615 1.520531 2.360563 0.000000 1.443904 3.624819 2.385847 2.389080 5.182516 3.461692 7.327275 2.360614 1.521877 2.351549 0.000000 2.403218 4.508813 3.724747 1.416777 6.043187 3.966605 7.222732 3.141694 2.543635 3.305852 1.522939 0.000000 3.628106 3.484763 5.151076 5.895014 1.229932 1.409125 3.757573 3.302093 4.644031 2.467174 4.743942 5.352747 0.000000 2.736172 4.221400 5.190743 3.939040 3.577541 1.392574 3.639936 3.226374 4.194533 2.452867 3.702901 3.674798 2.428237 0.000000 4.784522 4.780948 6.590145 6.664949 2.349407 2.469549 2.387358 4.571904 5.948123 3.807917 5.927041 6.271649 1.495098 2.778170 0.000000 4.043773 5.241256 6.494155 4.943937 4.049698 2.393769 2.413988 4.412667 5.486381 3.695569 5.019475 4.827103 2.820747 1.337419 2.404126 0.000000 4.951524 5.501980 7.140539 6.293694 3.567972 2.827591 1.366853 5.009356 6.288979 4.268148 6.042780 6.073402 2.478414 2.423308 1.344438 1.449967 0.000000 2.868062 2.043976 3.341460 4.191440 3.958410 2.551696 5.912649 1.096866 2.146345 2.181712 2.769946 2.994490 3.471073 2.937635 4.472550 3.985816 4.684204 0.000000 3.325022 2.892393 2.045093 4.068936 5.690659 4.449056 8.241001 2.196975 1.092971 3.347368 2.213708 2.717523 5.479537 4.885448 6.705476 6.115426 6.969956 2.438157 0.000000 2.063990 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.27988 0.52188 0.26546 0.49140 0.13904 0.49784 0.13710 0.51726 0.19612 0.51338 0.23914 0.51767 0.26534 0.49979 0.15275 0.49546 0.18969 0.49664 0.19332 3.2574 -6.7832 -3.9817 8.5134 -81.7941 -104.5670 -101.2364 0.5489 -1.5844 9.9322 14.0717 -8.7012 -5.3705 0.5489 -1.5844 9.9322 170.7962 -79.8658 9.0304 20.2487 -63.7222 -22.7910 -14.2560 8.9644 -26.2720 -24.2534 -2988.8432 -1332.0732 -321.9542 2.1002 -55.5574 29.9687 58.9180 1.2997 -5.1033 -838.2945 -674.1140 -300.2850 83.9889 -13.4676 -12.2707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612963 0.000000 3.088638 2.642026 0.000000 2.852111 5.799552 4.838697 0.000000 4.155225 2.633290 4.868121 6.500190 0.000000 2.404222 3.398925 4.536173 4.445458 2.351522 0.000000 6.335036 7.090356 8.708458 7.390252 4.857959 4.190917 0.000000 2.429107 1.446116 2.454936 4.387359 2.902856 2.553321 6.500150 0.000000 2.415785 2.440644 1.454958 3.813543 4.408795 3.712086 7.770840 1.551449 0.000000 1.450338 2.500212 3.068071 4.048274 2.723819 1.500477 5.688913 1.561403 2.431360 0.000000 1.496307 3.660552 2.448222 2.418796 4.974960 3.521429 7.451420 2.425952 1.540542 2.408612 0.000000 2.496177 4.619696 3.769315 1.467297 5.703068 4.010407 7.394303 3.240739 2.559300 3.373784 1.532785 0.000000 3.719759 3.408499 5.249966 5.821442 1.295170 1.434608 3.754298 3.103470 4.552256 2.486868 4.731694 5.249566 0.000000 2.703842 4.682587 5.444172 3.968950 3.623096 1.379405 3.697168 3.619978 4.491286 2.513752 3.854194 3.965219 2.467744 0.000000 4.827078 4.779139 6.655396 6.586260 2.420725 2.427981 2.439109 4.442679 5.871971 3.781967 5.903097 6.198868 1.430074 2.803857 0.000000 4.083586 5.735243 6.781069 5.012500 4.160521 2.406995 2.442725 4.796460 5.797771 3.788810 5.204015 5.136694 2.867838 1.383404 2.457648 0.000000 4.995918 5.786723 7.325870 6.276127 3.691362 2.805971 1.385275 5.149767 6.411016 4.304009 6.120486 6.176596 2.483598 2.440001 1.408786 1.443651 0.000000 2.972584 2.125580 3.394442 4.348398 3.038108 2.601077 6.079232 1.109498 2.204943 2.199028 2.881860 3.161739 3.045896 3.489404 4.183333 4.497291 4.802100 0.000000 3.361274 2.944988 2.114939 4.078097 5.074498 4.497364 8.352770 2.213160 1.109455 3.391648 2.214301 2.658933 5.253333 5.208497 6.509589 6.443567 7.036410 2.440590 0.000000 2.103956 2.540109 3.103763 4.927833 2.644062 2.116577 6.066527 2.197245 2.979924 1.106903 3.120029 4.320991 2.706456 3.203586 4.027863 4.367727 4.712407 3.051927 4.024818 0.000000 2.087517 4.389478 2.522014 2.659731 5.838210 4.403997 8.336057 3.341750 2.194949 3.201929 1.101845 2.175043 5.638778 4.665966 6.825329 6.023417 7.010627 3.933415 2.800663 3.660921 0.000000 2.788247 4.373174 4.186638 2.133549 5.179436 3.566527 6.654370 2.976292 2.785090 3.253718 2.188295 1.112101 4.666390 3.525047 5.503733 4.559065 5.482051 2.537372 2.786017 4.322479 3.101720 0.000000 3.440832 5.056982 3.915555 2.138136 6.496264 5.014110 8.404890 3.812295 2.814708 4.256737 2.153316 1.111817 6.172739 5.053915 7.164361 6.201752 7.200004 3.713948 2.516643 5.146470 2.494617 1.806400 0.000000 3.894241 1.019333 3.523921 6.245068 1.696875 3.051118 6.394094 1.958979 3.275870 2.541215 4.274300 5.183456 2.684597 4.414010 4.001955 5.302942 5.141926 2.428520 3.851581 2.439381 5.058985 4.815856 5.760944 0.000000 3.563097 1.990138 1.000923 5.613994 4.352897 4.513552 8.595473 2.365659 1.971261 3.120535 3.199045 4.488651 4.960118 5.609675 6.388070 6.876681 7.227999 3.348679 2.566847 2.962189 3.441446 4.714485 4.698768 2.857238 0.000000 2.218442 5.004318 5.218990 3.018902 4.444691 2.093198 4.622554 3.767234 4.260708 2.645768 3.287217 3.291277 3.417535 1.093417 3.894340 2.187363 3.460010 3.731423 4.973072 3.405789 3.967700 3.085918 4.400680 4.938180 5.574278 0.000000 5.796788 5.204757 7.336671 7.636055 2.662129 3.407532 2.720711 5.128198 6.631243 4.633134 6.829532 7.166146 2.150354 3.896747 1.093455 3.465233 2.190638 4.858359 7.225544 4.749208 7.760254 6.432163 8.087330 4.312962 6.945709 4.986165 0.000000 4.681714 6.724997 7.556855 5.089224 5.252809 3.389746 2.704093 5.684372 6.531891 4.656367 5.743733 5.483489 3.960785 2.143879 3.456648 1.093129 2.216962 5.351357 7.138405 5.269246 6.485569 4.958487 6.534226 6.352762 7.750315 2.526834 4.387529 0.000000 3.796609 6.547488 5.661329 0.989922 7.213295 5.153583 7.717742 5.121075 4.558559 4.902135 3.285054 2.023320 6.481340 4.553004 7.129677 5.426202 6.706615 4.916220 4.637441 5.838626 3.530752 2.453805 2.369519 6.995133 6.438206 3.640303 8.171303 5.363737 0.000000 7.076143 7.411804 9.247737 8.291419 5.013041 4.805087 1.016478 6.994667 8.360286 6.278703 8.185503 8.192288 4.088127 4.529235 2.664221 3.372815 2.096229 6.568347 8.926009 6.567513 9.095617 7.412903 9.179600 6.626423 9.036423 5.516482 2.516771 3.718335 8.636095 0.000000 6.717750 7.860519 9.293663 7.451171 5.751831 4.779808 1.016127 7.139515 8.303955 6.263719 7.822515 7.633354 4.577396 4.018525 3.360456 2.645119 2.097520 6.694300 8.871883 6.703671 8.665786 6.922878 8.648077 7.228970 9.269277 4.785054 3.732901 2.474106 7.689258 1.744439 0.000000 0.7470906 0.3241895 0.2402005 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7751 LenP2D= 25740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.39D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -873.596792052151 -873.464465075060 0.132326977091 -873.848493294662 -0.384028219602 -873.842160506385 0.006332788277 -873.928734026762 -0.086573520377 -873.960260708376 -0.031526681613 -873.960748575181 -0.000487866805 -873.960999964315 -0.000251389134 -873.961017969110 -0.000018004795 -873.961082549557 -0.000064580447 -873.961081922446 0.000000627111 -873.961082958592 -0.000001036147 -873.961082983755 -0.000000025163 -873.961083016369 -0.000000032614 -873.961083017954 -0.000000001585 -873.961083018038 -0.000000000084 -873.961083018022 0.000000000016 -873.961083018 17 8.714519229997e+02 -4.668248552874e+03 1.612289271726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28156919e+00 -2.66873586e+00 -1.56652528e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014181984 -0.005987066 0.024171549 -0.014874479 0.019060934 -0.005799353 -0.026783125 0.016652766 -0.006656504 0.003635712 -0.015000224 0.028138617 -0.030747332 0.061955020 0.014844493 0.013872662 -0.022667844 0.001516382 0.013496885 -0.006156810 -0.003245088 -0.002574833 0.001528335 -0.012319291 -0.007221688 -0.000872587 0.001943396 0.001036878 0.003318589 0.004964322 -0.007010044 -0.026552069 -0.016929866 -0.011657996 0.007273903 -0.009119702 0.065695310 -0.039979113 -0.012565240 -0.025026601 0.008161989 0.001547146 -0.036873251 0.035260040 0.012198010 0.033251826 -0.009360286 -0.006488942 -0.003544560 -0.037176380 -0.008415194 0.005603377 -0.012561663 -0.002489165 -0.004333786 0.000945920 -0.002016127 0.005863948 0.010162924 -0.000707028 -0.006516429 -0.000543854 -0.000507163 0.008306652 0.010280275 -0.010324261 -0.010367516 0.006548896 -0.009076207 0.016983249 0.010305205 0.001038790 0.006580014 0.005275300 0.015336192 -0.009696710 -0.000797092 0.004487273 0.000092084 0.007226552 0.001973322 -0.000644431 -0.006257302 -0.001221720 0.000831741 -0.017331594 -0.003108910 0.004547156 -0.000784771 -0.000466720 0.003893304 -0.001927993 -0.000703012 0.065695310 0.016532361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.018577641199 -874.018591929421 -0.000014288222 -874.018591048726 0.000000880695 -874.018592197773 -0.000001149047 -874.018592233746 -0.000000035974 -874.018592245579 -0.000000011833 -874.018592246339 -0.000000000760 -874.018592246415 -0.000000000076 -874.018592246424 -0.000000000009 -874.018592246 9 8.700919643241e+02 -4.635070521992e+03 1.596870565246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779626 -18.772753 -18.749138 -18.747175 -18.730968 -14.062542 -14.033849 -10.002143 -9.996366 -9.979967 -9.962154 -9.961574 -9.961099 -9.960054 -9.957792 -9.918796 -9.904748 -0.976731 -0.944546 -0.937551 -0.933346 -0.906784 -0.877611 -0.862719 -0.743213 -0.719010 -0.694105 -0.682044 -0.628611 -0.598523 -0.580934 -0.549831 -0.536076 -0.510392 -0.494874 -0.482870 -0.475523 -0.464060 -0.447020 -0.443425 -0.439611 -0.418561 -0.414984 -0.396793 -0.394643 -0.386151 -0.375987 -0.359484 -0.351409 -0.343440 -0.340827 -0.326899 -0.309649 -0.301996 -0.292357 -0.283698 -0.271530 -0.234608 -0.230590 -0.219915 -0.216752 -0.212992 -0.204906 -0.192802 -0.061666 -0.030916 0.015715 0.035688 0.038983 0.059754 0.066224 0.077035 0.084397 0.091006 0.097843 0.111635 0.111828 0.125587 0.131202 0.135525 0.140119 0.146368 0.152778 0.155891 0.170838 0.180096 0.189229 0.197486 0.210548 0.214474 0.222377 0.225553 0.233208 0.235243 0.247174 0.253307 0.276151 0.283666 0.288212 0.297455 0.312599 0.317898 0.337187 0.340767 0.346279 0.352530 0.356297 0.361155 0.369670 0.376278 0.379100 0.387593 0.399045 0.415477 0.422466 0.427072 0.434159 0.442772 0.459882 0.471851 0.480360 0.491999 0.497142 0.509583 0.512866 0.528324 0.546043 0.554418 0.576237 0.603802 0.631846 0.638064 0.651867 0.655643 0.679788 0.717412 0.731745 0.763504 0.774927 0.801082 0.811208 0.819931 0.826735 0.831468 0.851061 0.887950 0.892083 0.900718 0.918858 0.926365 0.948664 0.955819 0.973700 0.983816 0.990828 0.997484 1.011364 1.032808 1.039362 1.049037 1.066493 1.088670 1.110283 1.127417 1.149718 1.159654 1.168672 1.193244 1.230346 1.252305 1.279248 1.317972 1.334356 1.389503 1.423297 1.533724 1.653631 1.716935 1.725798 1.800428 1.813745 22.283772 22.434093 22.496823 22.507894 22.534223 22.561504 22.604648 22.633634 22.672518 22.717581 31.465495 31.493819 41.467729 41.538895 41.564486 41.570376 41.583329 29.116783 29.119007 29.117594 29.117833 29.117910 22.044349 22.046742 15.957714 15.959090 15.958123 15.958131 15.959441 15.957785 15.958171 15.955423 15.954077 15.953300 2.191326 2.384960 2.484603 2.504782 2.657351 2.197553 1.980615 1.669689 1.780097 1.764862 1.834607 1.726065 1.569609 1.735823 1.630227 1.555785 1.412795 1.345210 1.419229 1.585925 1.698516 1.491698 1.479394 1.550404 1.462956 1.381959 1.398181 1.480248 1.643367 1.469921 1.880137 1.487900 1.492828 1.799724 1.473795 2.120405 1.983295 1.929283 2.235208 2.007858 2.207346 2.242395 2.289448 1.977870 2.324899 2.090890 1.763473 1.697871 1.841506 1.712284 1.969060 1.411950 1.684127 1.870994 1.851934 1.322860 1.587048 1.439100 1.652965 1.532135 1.748074 1.517952 1.739732 1.759476 1.484641 1.736252 1.851443 1.994586 1.911218 1.886628 1.717044 1.717639 1.704076 2.090867 1.778276 1.985087 1.440610 1.304660 1.701953 2.215696 1.340193 1.618269 1.489927 2.025765 1.585242 1.474743 1.863657 1.921460 1.818764 2.413215 1.924512 2.221102 2.029239 2.035523 2.236514 1.883660 2.364787 2.118989 2.355919 1.907022 1.906832 2.026250 2.033134 2.306625 2.096930 1.987203 1.822024 2.043454 1.887843 2.024843 3.291383 2.363411 2.362277 2.484311 2.449422 2.127529 2.519888 2.291929 2.450523 2.670472 2.457669 2.786415 2.729436 2.660504 2.623865 2.722998 2.699044 2.847284 3.085905 2.875738 2.941981 2.830442 2.900345 2.844397 2.907247 2.892025 2.926873 2.863292 2.780050 2.910426 2.920651 2.892730 2.922444 2.839043 2.818123 2.667632 2.854647 2.846251 3.090027 2.875078 2.971001 2.862083 2.861317 2.827880 3.230852 3.076209 3.233080 3.282457 3.849550 4.639048 5.250819 4.988803 5.175646 5.201313 57.407658 57.414084 57.406542 57.404036 57.399799 57.398926 57.392117 57.372961 57.399993 57.386170 80.071346 80.073713 105.852355 105.848847 105.842362 105.843274 105.843487 8.700919643241D+02 PT5680.400S 2017-06-27T13:18:48.000+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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.219970 -0.378319 -0.401861 -0.414370 -0.263184 -0.152878 -0.676485 -0.195560 -0.157475 -0.200643 -0.132424 -0.395955 0.132577 -0.096395 -0.539358 -0.413719 0.528821 0.244488 0.269572 0.307733 0.290360 0.194308 0.212656 0.369565 0.365060 0.286615 0.247485 0.216993 0.347467 0.314854 0.310043 0.00000 -14.06254 -14.03385 -10.00214 -9.99637 -9.97997 -9.96215 -9.96157 -9.96110 -9.96005 -9.95779 -9.91880 -9.90475 -0.97673 -0.94455 -0.93755 -0.93335 -0.90678 -0.87761 -0.86272 -0.74321 -0.71901 -0.69411 -0.68204 -0.62861 -0.59852 -0.58093 -0.54983 -0.53608 -0.51039 -0.49487 -0.48287 -0.47552 -0.46406 -0.44702 -0.44343 -0.43961 -0.41856 -0.41498 -0.39679 -0.39464 -0.38615 -0.37599 -0.35948 -0.35141 -0.34344 -0.34083 -0.32690 -0.30965 -0.30200 -0.29236 -0.28370 -0.27153 -0.23461 -0.23059 -0.21991 -0.21675 -0.21299 -0.20491 -0.19280 -0.06167 -0.03092 0.01571 0.03569 0.03898 0.05975 0.06622 0.07704 0.08440 0.09101 0.09784 0.11163 0.11183 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13239 0.85931 0.94527 0.92586 1.03888 1.13921 1.23193 0.26434 0.33996 0.40426 1.13229 0.85953 0.93677 0.91252 1.14344 0.97824 1.33396 0.37193 0.27473 0.52453 1.13233 0.85946 0.94354 0.91880 1.22678 1.02204 1.19539 0.45977 0.25232 0.43791 1.13237 0.85947 0.94637 0.92058 1.34603 0.95296 1.13222 0.52545 0.20359 0.42107 1.13242 0.85935 0.95368 0.88460 1.24457 1.04273 1.11690 0.44360 0.26366 0.44221 1.15925 0.83093 0.83260 0.70919 0.98053 0.98829 1.10511 0.14164 0.05459 0.39382 1.15903 0.83140 0.81316 0.75759 0.96619 0.98875 1.20027 0.20348 0.22174 0.53404 1.17442 0.81406 0.74036 0.55339 0.89177 0.74919 0.91636 0.10455 0.07059 0.19308 1.17442 0.81404 0.73986 0.57789 0.86218 0.83221 0.86437 0.11282 0.03485 0.12902 1.17450 0.81399 0.75333 0.55859 0.75650 0.82433 0.93616 0.00570 0.10851 0.14076 1.17448 0.81394 0.75129 0.54360 0.77561 0.90322 0.86309 0.09649 0.00795 0.11063 1.17441 0.81424 0.74372 0.61889 0.94885 0.75897 0.88008 0.22067 0.06032 0.14137 1.17450 0.81409 0.79062 0.19886 0.90005 0.82135 0.78251 -0.00184 0.05553 0.17041 1.17440 0.81416 0.76828 0.47218 0.96937 0.84740 0.77086 0.04886 0.07370 0.19451 1.17420 0.81417 0.73434 0.56477 0.89941 0.90468 0.86818 0.21065 0.05962 0.28001 1.17423 0.81418 0.73659 0.55587 0.89539 0.91874 0.84951 0.03895 0.14214 0.26664 1.17448 0.81411 0.77580 0.28298 0.83617 0.94905 0.75979 -0.08005 -0.17885 0.16583 0.51454 0.25098 0.51557 0.26403 0.50975 0.20878 0.51100 0.20743 0.51493 0.28517 0.51278 0.27836 0.44228 0.16594 0.46544 0.16011 0.50238 0.18348 0.50896 0.24784 0.51219 0.26205 0.48962 0.16306 0.49313 0.18738 0.49408 0.19057 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.281403 -0.467943 -0.448343 -0.440115 -0.383718 -0.195962 -0.675660 -0.207771 -0.141669 -0.072370 -0.040321 -0.361542 0.293927 -0.133718 -0.510013 -0.392251 0.500695 0.234485 0.220402 0.281466 0.281574 0.199899 0.208853 0.391777 0.374451 0.314139 0.243202 0.225763 0.347329 0.319489 0.315350 0.00000 1.85605685e+00 -2.24740518e+00 -1.37023328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7176 -5.7123 -3.4828 8.1864 -77.6118 -99.3668 -102.2714 -1.8183 6.0787 9.2060 15.4715 -6.2835 -9.1880 -1.8183 6.0787 9.2060 200.1163 -44.2725 10.5072 9.2064 -57.8282 -46.4932 -6.1410 6.8666 -9.3660 -18.7492 -2997.2298 -1370.8403 -283.1246 10.4785 -10.0862 35.5924 116.6245 53.8715 16.0761 -765.5861 -707.9001 -299.6643 36.9844 51.0981 41.8172 0 -874.0185922 5.793E-9 3.212E-5 11.5026961,-4.6716321,-6.831064,-1.3518633,4.5193315,6.8444278 C01 [X(C10H14N2O5)] 1.8560569 -2.2474052 -1.3702333 @ -0.000029249 -0.000042946 0.000064837 -0.000099422 -0.000103866 0.000002794 0.000027485 0.000061532 -0.000005284 -0.000046648 -0.000006499 0.000035893 0.000001954 -0.000045015 -0.000010927 -0.000015768 -0.000025268 0.000039400 0.000005553 0.000001585 -0.000005362 -0.000013886 0.000123898 0.000000954 0.000004072 -0.000028189 -0.000036746 0.000035004 0.000021350 -0.000047360 0.000037876 0.000002658 0.000011238 0.000023355 0.000002800 -0.000020643 0.000004291 0.000072100 0.000002579 -0.000031347 0.000045568 -0.000020423 -0.000022225 0.000018721 -0.000001970 0.000015593 -0.000021202 -0.000002253 0.000001058 -0.000012009 -0.000000243 0.000002173 -0.000035431 -0.000013148 -0.000013114 -0.000009362 0.000014037 0.000003049 -0.000005759 -0.000004727 -0.000000089 -0.000010417 -0.000000705 -0.000011106 -0.000009445 -0.000017484 -0.000013052 0.000000970 0.000012240 0.000108817 0.000043434 0.000000159 -0.000026758 -0.000040538 0.000004270 0.000003174 -0.000004747 0.000007705 0.000005527 -0.000002106 -0.000007536 0.000002057 0.000003970 0.000005859 0.000039686 -0.000005948 -0.000010744 0.000000568 0.000006005 -0.000001016 0.000001374 0.000004155 0.000004604 228.11739999999986 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000097577 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29462.inp" -scrdir="/scratch/" chk=000097577-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097577 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000180 0.000057 0.071163 0.013765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.0893925558 198 464 198 64 64 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 31 31 31 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 0 228.11739999999986 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612963 0.000000 3.088638 2.642026 0.000000 2.852111 5.799552 4.838697 0.000000 4.155225 2.633290 4.868121 6.500190 0.000000 2.404222 3.398925 4.536173 4.445458 2.351522 0.000000 6.335037 7.090356 8.708458 7.390252 4.857960 4.190917 0.000000 2.429106 1.446117 2.454936 4.387359 2.902856 2.553321 6.500150 0.000000 2.415785 2.440644 1.454957 3.813543 4.408796 3.712086 7.770841 1.551449 0.000000 1.450338 2.500212 3.068070 4.048274 2.723819 1.500478 5.688913 1.561403 2.431360 0.000000 1.496306 3.660552 2.448222 2.418796 4.974960 3.521429 7.451420 2.425952 1.540542 2.408612 0.000000 2.496177 4.619697 3.769315 1.467297 5.703069 4.010408 7.394303 3.240739 2.559301 3.373785 1.532785 0.000000 3.719758 3.408498 5.249966 5.821442 1.295170 1.434608 3.754298 3.103470 4.552256 2.486868 4.731693 5.249566 0.000000 2.703842 4.682587 5.444171 3.968949 3.623096 1.379405 3.697169 3.619978 4.491286 2.513752 3.854194 3.965219 2.467744 0.000000 4.827078 4.779138 6.655395 6.586260 2.420724 2.427981 2.439110 4.442679 5.871971 3.781967 5.903096 6.198868 1.430074 2.803858 0.000000 4.083586 5.735243 6.781069 5.012500 4.160520 2.406994 2.442726 4.796460 5.797771 3.788811 5.204015 5.136695 2.867838 1.383405 2.457648 0.000000 4.995918 5.786723 7.325870 6.276127 3.691362 2.805971 1.385275 5.149767 6.411017 4.304010 6.120486 6.176597 2.483598 2.440001 1.408786 1.443651 0.000000 2.972583 2.125581 3.394442 4.348398 3.038109 2.601078 6.079232 1.109498 2.204943 2.199028 2.881860 3.161739 3.045897 3.489403 4.183333 4.497291 4.802100 0.000000 3.361273 2.944988 2.114939 4.078097 5.074498 4.497364 8.352770 2.213160 1.109454 3.391648 2.214301 2.658933 5.253333 5.208497 6.509589 6.443567 7.036410 2.440590 0.000000 2.103956 2.540109 3.103763 4.927833 2.644062 2.116577 6.066527 2.197245 2.979923 1.106902 3.120028 4.320991 2.706455 3.203586 4.027863 4.367727 4.712407 3.051927 4.024817 0.000000 2.087517 4.389479 2.522014 2.659731 5.838210 4.403997 8.336057 3.341750 2.194949 3.201929 1.101845 2.175043 5.638778 4.665966 6.825329 6.023417 7.010627 3.933415 2.800662 3.660921 0.000000 2.788246 4.373174 4.186637 2.133549 5.179436 3.566527 6.654370 2.976291 2.785091 3.253718 2.188294 1.112101 4.666389 3.525047 5.503732 4.559065 5.482051 2.537371 2.786017 4.322479 3.101719 0.000000 3.440831 5.056982 3.915555 2.138136 6.496264 5.014110 8.404890 3.812295 2.814709 4.256737 2.153316 1.111816 6.172739 5.053914 7.164361 6.201752 7.200004 3.713948 2.516643 5.146469 2.494617 1.806400 0.000000 3.894240 1.019332 3.523921 6.245068 1.696875 3.051119 6.394094 1.958980 3.275870 2.541215 4.274300 5.183456 2.684597 4.414010 4.001954 5.302942 5.141926 2.428520 3.851581 2.439381 5.058986 4.815855 5.760944 0.000000 3.563097 1.990139 1.000924 5.613994 4.352898 4.513553 8.595474 2.365660 1.971261 3.120535 3.199046 4.488652 4.960118 5.609675 6.388070 6.876681 7.228000 3.348680 2.566848 2.962189 3.441446 4.714485 4.698769 2.857239 0.000000 2.218442 5.004318 5.218990 3.018902 4.444691 2.093198 4.622554 3.767234 4.260709 2.645768 3.287217 3.291278 3.417535 1.093417 3.894340 2.187363 3.460010 3.731423 4.973072 3.405789 3.967700 3.085918 4.400681 4.938180 5.574279 0.000000 5.796788 5.204756 7.336671 7.636055 2.662129 3.407532 2.720711 5.128198 6.631243 4.633134 6.829532 7.166146 2.150355 3.896747 1.093455 3.465232 2.190637 4.858359 7.225544 4.749208 7.760254 6.432162 8.087330 4.312962 6.945709 4.986165 0.000000 4.681714 6.724996 7.556855 5.089224 5.252809 3.389745 2.704092 5.684372 6.531892 4.656367 5.743734 5.483489 3.960785 2.143879 3.456648 1.093129 2.216962 5.351357 7.138405 5.269246 6.485569 4.958488 6.534226 6.352761 7.750315 2.526834 4.387528 0.000000 3.796609 6.547488 5.661329 0.989922 7.213296 5.153583 7.717742 5.121074 4.558559 4.902135 3.285054 2.023320 6.481340 4.553003 7.129677 5.426202 6.706615 4.916220 4.637442 5.838626 3.530752 2.453806 2.369520 6.995133 6.438207 3.640304 8.171303 5.363737 0.000000 7.076143 7.411803 9.247737 8.291419 5.013041 4.805087 1.016478 6.994667 8.360286 6.278704 8.185503 8.192288 4.088128 4.529235 2.664221 3.372815 2.096228 6.568347 8.926009 6.567513 9.095617 7.412903 9.179599 6.626423 9.036424 5.516481 2.516771 3.718335 8.636094 0.000000 6.717750 7.860519 9.293663 7.451171 5.751831 4.779808 1.016126 7.139515 8.303956 6.263719 7.822516 7.633354 4.577396 4.018525 3.360457 2.645119 2.097520 6.694300 8.871883 6.703671 8.665786 6.922878 8.648077 7.228970 9.269278 4.785054 3.732901 2.474106 7.689258 1.744439 0.000000 C10H14N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:16,14,15,12,17,11,13,9,8,10,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,5.3,7.3,14.1/rA:31OOOOO1NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s6s8;s1s9;s4s11;s5s6;s6;s13;s14;s7s15s16;s8;s9;s10;s11;s12;s12;s2;s3;s14;s15;s16;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7470906 0.3241895 0.2402005 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= 8515 NPrTT= 43764 LenC2= 7751 LenP2D= 25740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.39D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -873.697149166226 -873.554232092381 0.142917073844 -873.902203992856 -0.347971900475 -873.907903051208 -0.005699058352 -874.009417189398 -0.101514138190 -874.017466887378 -0.008049697980 -874.018411789685 -0.000944902306 -874.018630160553 -0.000218370868 -874.018656764069 -0.000026603515 -874.018606533799 0.000050230270 -874.018606226148 0.000000307651 -874.018606899594 -0.000000673446 -874.018606930345 -0.000000030751 -874.018606971779 -0.000000041434 -874.018606973266 -0.000000001487 -874.018606973318 -0.000000000051 -874.018606973387 -0.000000000070 -874.018606973391 -0.000000000004 -874.018606973 18 8.700920011374e+02 -4.635070657278e+03 1.596870656611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023960. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.13D+02 8.49D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 8.76D+01 1.73D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 3.12D-01 6.97D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 1.34D-04 1.20D-03. 74 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 2.15D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 1.86D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 7.52D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.492 14.141 149.969 5.979 -0.310 82.944 310.247 48.100 302.051 20.692 -7.194 139.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.900S 2017-06-27T13:26:50.000+02:00 -18.77962 -18.77276 -18.74914 -18.74717 -18.73097 -14.06254 -14.03385 -10.00214 -9.99637 -9.97996 -9.96216 -9.96157 -9.96110 -9.96005 -9.95779 -9.91879 -9.90474 -0.97673 -0.94455 -0.93755 -0.93335 -0.90678 -0.87761 -0.86272 -0.74321 -0.71901 -0.69411 -0.68205 -0.62861 -0.59852 -0.58093 -0.54983 -0.53608 -0.51039 -0.49487 -0.48287 -0.47552 -0.46406 -0.44702 -0.44343 -0.43961 -0.41856 -0.41498 -0.39679 -0.39464 -0.38615 -0.37599 -0.35948 -0.35141 -0.34344 -0.34083 -0.32690 -0.30965 -0.30200 -0.29236 -0.28370 -0.27153 -0.23461 -0.23059 -0.21992 -0.21675 -0.21299 -0.20490 -0.19280 -0.06167 -0.03091 0.01571 0.03569 0.03899 0.05976 0.06624 0.07704 0.08440 0.09101 0.09785 0.11164 0.11183 0.12559 0.13121 0.13553 0.14012 0.14637 0.15278 0.15589 0.17084 0.18010 0.18924 0.19749 0.21055 0.21448 0.22238 0.22556 0.23322 0.23524 0.24719 0.25331 0.27616 0.28367 0.28822 0.29747 0.31260 0.31793 0.33720 0.34078 0.34628 0.35254 0.35630 0.36116 0.36968 0.37629 0.37912 0.38761 0.39906 0.41548 0.42246 0.42708 0.43417 0.44276 0.45991 0.47187 0.48038 0.49200 0.49715 0.50959 0.51287 0.52833 0.54605 0.55442 0.57625 0.60381 0.63185 0.63807 0.65188 0.65565 0.67978 0.71741 0.73175 0.76351 0.77493 0.80108 0.81121 0.81993 0.82674 0.83147 0.85106 0.88794 0.89208 0.90072 0.91885 0.92637 0.94868 0.95582 0.97370 0.98382 0.99081 0.99748 1.01136 1.03280 1.03937 1.04904 1.06649 1.08867 1.11029 1.12742 1.14973 1.15966 1.16868 1.19324 1.23035 1.25231 1.27926 1.31797 1.33435 1.38951 1.42329 1.53373 1.65363 1.71695 1.72580 1.80043 1.81376 22.28378 22.43409 22.49682 22.50790 22.53423 22.56151 22.60465 22.63364 22.67252 22.71759 31.46549 31.49382 41.46773 41.53889 41.56449 41.57038 41.58333 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.281485 -0.467934 -0.448391 -0.440110 -0.383711 -0.195951 -0.675662 -0.207973 -0.141485 -0.072048 -0.040440 -0.361505 0.293812 -0.133790 -0.509938 -0.392231 0.500683 0.234504 0.220377 0.281431 0.281584 0.199895 0.208858 0.391783 0.374448 0.314156 0.243179 0.225772 0.347330 0.319487 0.315354 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 O O O O O N N C C C C C C C C C C -0.281485 -0.076151 -0.073943 -0.092779 -0.383711 -0.195951 -0.040821 0.026531 0.078892 0.209383 0.241144 0.047248 0.293812 0.180367 -0.266759 -0.166459 0.500683 0.00000 1.98951740e+00 2.14541153e+00 1.34606099e+00 1.86492203e+02 1.41411962e+01 1.49968569e+02 5.97940999e+00 -3.09633427e-01 8.29439346e+01 -13.0342 -4.8864 0.0006 0.0010 0.0011 8.7881 20.9195 55.0744 68.1274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6436 55.0578 68.0881 97.0395 116.6967 169.7258 181.7114 207.4831 212.0216 250.3901 265.7268 289.6060 306.4258 321.3815 354.1190 368.3133 394.8273 416.3955 442.1732 464.6995 483.3793 520.0634 532.1588 559.3464 570.4685 607.2929 658.7771 664.6961 711.6383 723.4707 750.1477 790.0933 805.9750 829.3732 838.3097 851.1049 886.7651 948.0998 964.2151 974.3856 976.8261 990.4962 1030.0040 1034.6416 1047.9571 1065.4717 1073.4248 1080.5407 1100.0465 1173.3439 1186.1426 1200.9078 1227.2633 1241.1373 1247.2796 1257.2427 1267.8343 1273.0254 1283.4674 1322.1612 1328.3541 1338.8360 1341.1142 1373.0957 1388.3096 1415.5914 1416.7025 1464.2261 1505.1346 1530.1440 1560.3199 1646.1912 1662.8247 2931.6816 2967.4234 2986.9302 2988.1541 3019.1618 3085.0369 3086.9102 3161.1057 3171.1830 3181.3889 3410.5530 3560.4491 3571.5106 3700.3579 6.1496 6.2766 4.4389 6.0166 3.7417 5.5269 5.0631 6.1602 4.8439 1.1461 4.8094 4.8119 5.5925 5.7408 4.0116 6.3653 4.0202 1.0963 2.0369 1.4604 2.9811 5.7451 5.2013 1.2360 4.5549 5.9156 4.2090 4.5309 3.3468 4.7363 6.5192 1.4395 3.8011 1.1320 1.7278 4.4353 2.8697 2.7119 4.9694 1.3856 1.9133 3.2088 3.6929 3.8792 1.6630 4.0374 3.7095 2.3343 2.4402 1.5989 1.3362 1.2353 1.2237 2.0846 1.4470 1.3104 1.8704 1.5160 1.2816 1.2352 1.5006 1.2012 1.4124 1.7689 1.5544 1.5724 1.4787 1.0779 3.4568 6.8278 5.5521 1.2147 6.0092 1.0554 1.0854 1.0997 1.0907 1.0858 1.0663 1.0878 1.0885 1.0919 1.0992 1.0643 1.0453 1.0667 1.1041 0.0015 0.0112 0.0121 0.0334 0.0300 0.0938 0.0985 0.1562 0.1283 0.0423 0.2001 0.2378 0.3094 0.3494 0.2964 0.5087 0.3692 0.1120 0.2346 0.1858 0.4104 0.9155 0.8678 0.2278 0.8734 1.2854 1.0762 1.1795 0.9986 1.4606 2.1614 0.5294 1.4548 0.4588 0.7154 1.8930 1.3295 1.4363 2.7221 0.7751 1.0756 1.8548 2.3083 2.4466 1.0761 2.7005 2.5183 1.6058 1.7398 1.2969 1.1077 1.0497 1.0860 1.8919 1.3263 1.2203 1.7714 1.4475 1.2439 1.2722 1.5600 1.2686 1.4968 1.9650 1.7652 1.8565 1.7486 1.3615 4.6140 9.4188 7.9641 1.9395 9.7895 5.3443 5.6312 5.7805 5.7380 5.8312 5.9794 6.1073 6.4084 6.4696 6.5548 7.2942 7.8074 8.0165 8.9075 0.5114 2.2587 7.0479 2.8126 5.2686 19.1759 8.1036 0.9852 7.1439 131.1151 28.8837 17.1655 2.2986 4.3006 5.6055 7.5339 9.8402 120.0882 72.2875 110.1000 58.3134 7.8568 4.4777 136.5494 25.9006 1.2581 9.8163 28.4361 2.0223 8.3440 5.1925 38.7339 32.2750 98.9104 67.4961 2.7156 25.5320 5.7779 67.7665 11.8385 18.5959 79.3453 58.2042 66.0671 19.1696 48.8745 73.0628 3.2443 73.0996 18.5195 12.0537 29.8443 2.5506 52.9451 250.1607 19.9876 3.7654 51.5562 29.3104 12.5155 2.5319 56.1343 32.0206 11.0031 111.3521 277.7730 8.0507 6.4825 67.7217 9.8204 127.4383 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