Gaussian 09 GINC-KIMIK2063 CBGUSER 000201758 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5498.inp" -scrdir="/scratch/" chk=000201758.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201758 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 16 16 16 16 16 14 14 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 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 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 19 12 20 13 21 15 16 14 15 26 16 17 18 9 10 15 13 22 12 23 12 13 16 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3848 1.4549 1.3662 1.4529 1.3733 1.4514 1.2226 1.226 1.4723 1.3936 1.0184 1.3843 1.4759 1.4814 1.401 1.3881 1.5044 1.3987 1.0866 1.4153 1.0892 1.4093 1.422 1.5364 1.1164 1.1175 1.1025 1.1028 1.1127 1.1099 1.1014 1.1017 1.0914 1.0973 1.0949 1.0931 1.0968 1.096 1.0978 1.0941 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 14 15 16 16 17 9 9 10 8 8 13 8 8 12 1 1 12 2 2 10 3 3 9 6 6 6 16 16 24 4 4 6 5 5 7 7 7 7 27 27 28 7 7 7 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 15 26 26 17 18 18 10 15 15 13 22 22 12 23 23 12 13 13 10 11 11 9 11 11 16 24 25 24 25 25 6 8 8 7 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 114.7118 118.7348 117.7092 120.9263 116.2779 122.2276 124.7564 119.2237 116.0184 121.8823 117.919 120.1941 118.8056 119.6319 121.5582 119.1229 122.2834 118.5828 118.6034 122.6703 118.5196 111.9119 127.4948 120.5823 124.8599 114.0526 121.0837 109.8779 110.3038 109.431 112.8432 107.6207 106.6358 121.2941 124.1332 114.5698 120.6436 120.2471 119.1052 110.842 111.0037 111.783 108.1958 106.4167 108.4157 110.1169 110.7379 110.8411 108.0889 107.7855 109.1795 110.4648 109.7244 101.7965 111.4148 111.9188 111.1227 109.8073 110.2048 101.5428 110.8902 112.0505 111.9725 101.5085 110.2388 110.3967 110.9233 111.2478 112.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 21 21 13 13 13 15 15 15 26 26 26 14 14 26 26 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 10 10 15 15 9 9 15 15 9 9 10 10 8 8 22 22 8 8 23 23 1 1 13 13 1 1 12 12 6 6 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 19 19 19 12 12 20 20 20 13 13 21 21 21 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 13 33 34 35 10 11 36 37 38 9 11 39 40 41 16 24 25 16 24 25 4 8 4 8 5 14 5 14 27 28 29 27 28 29 30 31 32 30 31 32 13 22 13 22 12 23 12 23 4 6 4 6 3 11 3 11 2 11 2 11 2 10 2 10 3 9 3 9 5 7 5 7 5 7 -126.2044 59.1014 56.636 -66.5805 175.6467 179.6381 0.8477 65.4719 -56.9671 -175.7888 0.3668 -178.9313 179.9954 -62.3917 61.9426 102.8463 -22.1781 -139.1921 -68.6966 166.279 49.265 1.6291 -178.9632 172.6609 -7.9314 -178.9634 1.7742 1.4972 -177.7652 147.0381 -92.6918 28.4961 -33.4092 86.8609 -151.9512 3.3285 122.8176 -115.8488 -176.2505 -56.7614 64.5723 0.2056 -179.0525 179.4256 0.1675 0.3411 179.1245 -178.8615 -0.0781 -57.084 123.5275 122.1497 -57.2388 -179.7411 -0.4896 -0.498 178.7536 -179.4997 -0.6144 1.6716 -179.4431 4.1164 -174.5801 179.0337 0.3373 -5.7539 174.9187 179.5477 0.2203 80.5017 -100.2329 -155.9466 23.3188 -38.5763 140.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11574 LenP2D= 36063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.55D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00237126 0.00000314 0.00000000 0.00000173 0.00000002 0.00000002 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 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 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 2.65821 2.79671 2.64165 2.78294 2.65433 2.77271 2.41725 2.41207 2.77775 2.61398 1.92896 2.61624 2.79157 2.78788 2.67741 2.66170 2.84230 2.65643 2.06502 2.68107 2.06824 2.69295 2.70864 2.92007 2.07726 2.08673 2.08838 2.09479 2.08335 2.07951 2.09085 2.09187 2.09389 2.08160 2.08002 2.08920 2.07979 2.08143 2.07848 2.09055 2.09113 2.04415 2.14254 2.04619 2.12765 2.04415 2.10037 2.18829 2.06856 2.02633 2.09098 2.03565 2.15651 2.09124 2.05167 2.14027 2.10892 2.14910 2.02425 2.08720 2.12519 2.06737 1.97313 2.21678 2.09321 2.15979 2.00879 2.11448 1.94323 1.87853 1.90014 1.99272 1.84173 1.90574 2.11773 2.12085 2.04460 2.14236 2.06370 2.07711 1.89539 1.94435 1.94690 1.88334 1.87459 1.91668 1.89329 1.92300 1.93115 1.91608 1.90446 1.89583 1.92585 1.92972 1.83211 1.92408 1.92033 1.92999 1.94135 1.94562 1.81240 1.91000 1.91657 1.93635 1.83273 1.93704 1.94286 1.91854 1.91842 1.91297 -2.16056 1.07119 1.05040 -1.08279 3.11869 -2.99509 0.15843 1.03910 -1.09791 3.09943 -0.04914 3.07553 -3.10380 -1.03155 1.10427 1.82327 -0.37302 -2.43666 -1.15976 2.92714 0.86349 -0.00950 3.13196 2.96852 -0.17321 -3.08821 0.06012 0.05664 -3.07821 2.51771 -1.69363 0.45509 -0.62707 1.44477 -2.68969 0.07690 2.17477 -2.01164 -3.06173 -0.96386 1.13292 0.01749 -3.12885 -3.13429 0.00256 -0.00362 3.09005 -3.13429 -0.04062 -0.22261 2.91912 2.90838 -0.23308 3.10249 -0.02119 -0.03411 3.12539 -3.13735 -0.00675 0.04888 -3.10370 0.07775 -3.05118 3.13217 0.00324 -0.06198 3.06317 -3.11441 0.01074 1.31455 -1.83348 -2.83709 0.29806 -0.74427 2.39089 0.00013 0.00002 -0.00004 0.00000 -0.00006 -0.00004 0.00005 0.00018 0.00006 0.00018 0.00001 -0.00007 0.00006 -0.00003 -0.00004 0.00017 -0.00006 0.00009 0.00001 -0.00002 -0.00003 0.00018 0.00008 0.00019 -0.00004 -0.00008 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00009 0.00031 -0.00002 0.00007 -0.00003 -0.00004 0.00027 -0.00017 -0.00010 0.00000 0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00007 -0.00022 0.00014 0.00003 0.00000 -0.00003 -0.00017 0.00023 -0.00006 -0.00015 0.00007 0.00008 0.00014 -0.00003 -0.00003 0.00003 -0.00012 0.00001 -0.00003 0.00001 0.00002 -0.00026 -0.00017 0.00043 -0.00004 -0.00007 0.00013 0.00003 -0.00006 0.00001 -0.00005 -0.00002 -0.00004 0.00001 0.00006 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00010 0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00008 0.00014 -0.00002 -0.00004 -0.00002 0.00034 0.00033 0.00001 -0.00008 -0.00005 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00012 0.00002 0.00004 0.00013 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00011 0.00009 -0.00010 0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00009 -0.00005 -0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00002 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0.00014 -0.00027 0.00006 0.00007 0.00012 -0.00011 -0.00006 -0.00004 0.00008 0.00006 0.00006 0.00049 0.00122 0.00182 0.00174 0.00162 0.00090 0.00069 0.00001 -0.00007 -0.00013 -0.00029 -0.00058 0.00007 0.00007 0.00008 -0.00151 -0.00168 -0.00160 -0.00136 -0.00153 -0.00146 0.00082 0.00154 0.00063 0.00136 0.00241 0.00163 0.00102 0.00024 -0.00049 -0.00053 -0.00044 0.00087 0.00084 0.00092 0.00107 0.00113 0.00109 -0.00019 -0.00013 -0.00018 0.00021 -0.00045 0.00000 -0.00066 0.00008 0.00079 0.00030 0.00101 0.00287 0.00214 0.00265 0.00192 -0.00059 -0.00028 0.00011 0.00042 -0.00048 -0.00029 -0.00117 -0.00098 0.00112 0.00090 0.00043 0.00022 -0.00037 -0.00066 0.00035 0.00006 -0.00066 0.00008 -0.00041 0.00033 -0.00035 0.00039 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00024 0.00007 -0.00001 0.00018 -0.00014 0.00014 -0.00027 0.00006 0.00007 0.00012 -0.00011 -0.00006 -0.00004 0.00008 0.00006 0.00006 0.00049 0.00122 0.00182 0.00174 0.00162 0.00090 0.00069 0.00001 -0.00007 -0.00013 -0.00029 -0.00058 0.00007 0.00007 0.00008 -0.00151 -0.00168 -0.00160 -0.00136 -0.00153 -0.00146 0.00082 0.00154 0.00063 0.00136 0.00241 0.00163 0.00102 0.00024 -0.00049 -0.00053 -0.00044 0.00087 0.00084 0.00092 0.00107 0.00113 0.00109 -0.00019 -0.00013 -0.00018 0.00021 -0.00045 0.00000 -0.00066 0.00008 0.00079 0.00030 0.00101 0.00287 0.00214 0.00265 0.00192 -0.00059 -0.00028 0.00011 0.00042 -0.00048 -0.00029 -0.00117 -0.00098 0.00112 0.00090 0.00043 0.00022 -0.00037 -0.00066 0.00035 0.00006 -0.00066 0.00008 -0.00041 0.00033 -0.00035 0.00039 2.65813 2.79666 2.64163 2.78287 2.65428 2.77273 2.41715 2.41183 2.77793 2.61380 1.92894 2.61638 2.79153 2.78782 2.67742 2.66145 2.84235 2.65631 2.06502 2.68102 2.06827 2.69294 2.70871 2.92003 2.07727 2.08676 2.08839 2.09479 2.08335 2.07954 2.09085 2.09190 2.09388 2.08151 2.08000 2.08917 2.07972 2.08143 2.07846 2.09052 2.09110 2.04458 2.14299 2.04619 2.12761 2.04395 2.10058 2.18852 2.06845 2.02622 2.09088 2.03536 2.15690 2.09139 2.05142 2.14036 2.10894 2.14970 2.02365 2.08706 2.12542 2.06723 1.97258 2.21723 2.09332 2.15971 2.00893 2.11442 1.94314 1.87873 1.89987 1.99279 1.84182 1.90570 2.11762 2.12080 2.04476 2.14219 2.06381 2.07717 1.89541 1.94436 1.94692 1.88330 1.87453 1.91673 1.89342 1.92300 1.93127 1.91606 1.90432 1.89572 1.92574 1.92981 1.83187 1.92415 1.92033 1.93017 1.94121 1.94576 1.81214 1.91006 1.91665 1.93647 1.83262 1.93698 1.94281 1.91862 1.91848 1.91303 -2.16007 1.07240 1.05222 -1.08105 3.12032 -2.99419 0.15912 1.03910 -1.09798 3.09931 -0.04943 3.07494 -3.10373 -1.03148 1.10435 1.82177 -0.37469 -2.43826 -1.16112 2.92561 0.86204 -0.00868 3.13350 2.96915 -0.17185 -3.08580 0.06175 0.05766 -3.07798 2.51722 -1.69416 0.45465 -0.62620 1.44561 -2.68877 0.07797 2.17591 -2.01055 -3.06192 -0.96399 1.13274 0.01769 -3.12930 -3.13429 0.00190 -0.00355 3.09084 -3.13399 -0.03961 -0.21974 2.92126 2.91103 -0.23116 3.10190 -0.02147 -0.03400 3.12581 -3.13783 -0.00704 0.04771 -3.10468 0.07887 -3.05028 3.13261 0.00346 -0.06234 3.06251 -3.11406 0.01080 1.31389 -1.83339 -2.83751 0.29840 -0.74462 2.39128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000089 0.008340 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468837e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 19 12 20 13 21 15 16 14 15 26 16 17 18 9 10 15 13 22 12 23 12 13 16 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4067 1.48 1.3979 1.4727 1.4046 1.4673 1.2792 1.2764 1.4699 1.3833 1.0208 1.3845 1.4772 1.4753 1.4168 1.4085 1.5041 1.4057 1.0928 1.4188 1.0945 1.425 1.4333 1.5452 1.0992 1.1042 1.1051 1.1085 1.1025 1.1004 1.1064 1.107 1.108 1.1015 1.1007 1.1056 1.1006 1.1014 1.0999 1.1063 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 14 14 15 16 16 17 9 9 10 8 8 13 8 8 12 1 1 12 2 2 10 3 3 9 6 6 6 16 16 24 4 4 6 5 5 7 7 7 7 27 27 28 7 7 7 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 15 26 26 17 18 18 10 15 15 13 22 22 12 23 23 12 13 13 10 11 11 9 11 11 16 24 25 24 25 25 6 8 8 7 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.1212 122.7583 117.2379 121.9051 117.1211 120.3425 125.3798 118.52 116.1 119.8042 116.6343 123.5587 119.8192 117.5518 122.6285 120.832 123.1345 115.9809 119.588 121.7646 118.4515 113.0523 127.0123 119.9319 123.747 115.0949 121.1508 111.3386 107.6318 108.8701 114.1747 105.5233 109.1907 121.337 121.516 117.147 122.7481 118.2411 119.0096 108.598 111.4031 111.5494 107.9073 107.4063 109.8174 108.4776 110.1795 110.6467 109.7834 109.1172 108.6229 110.3428 110.5649 104.9719 110.2416 110.0271 110.5802 111.2312 111.4757 103.8431 109.4347 109.8116 110.9448 105.0077 110.984 111.3174 109.9244 109.9173 109.605 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 19 19 11 11 11 20 20 12 12 12 21 21 13 13 13 15 15 15 26 26 26 14 14 26 26 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 10 10 15 15 9 9 15 15 9 9 10 10 8 8 22 22 8 8 23 23 1 1 13 13 1 1 12 12 6 6 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 11 11 19 19 19 12 12 20 20 20 13 13 21 21 21 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 12 13 33 34 35 10 11 36 37 38 9 11 39 40 41 16 24 25 16 24 25 4 8 4 8 5 14 5 14 27 28 29 27 28 29 30 31 32 30 31 32 13 22 13 22 12 23 12 23 4 6 4 6 3 11 3 11 2 11 2 11 2 10 2 10 3 9 3 9 5 7 5 7 5 -123.7908 61.3744 60.1834 -62.0392 178.688 -171.606 9.0774 59.5358 -62.9056 177.5844 -2.8157 176.2147 -177.8346 -59.1034 63.2698 104.4658 -21.3723 -139.6106 -66.4492 167.7127 49.4744 -0.5443 179.4479 170.0837 -9.9241 -176.9416 3.4446 3.2452 -176.3686 144.2542 -97.0379 26.0749 -35.9286 82.7793 -154.1079 4.406 124.6054 -115.2583 -175.4244 -55.2249 64.9113 1.0019 -179.2697 -179.5817 0.1467 -0.2075 177.0468 -179.5816 -2.3272 -12.7547 167.2532 166.6377 -13.3545 177.7598 -1.2141 -1.9543 179.0718 -179.7569 -0.3866 2.8006 -177.829 4.4547 -174.8197 179.4603 0.1859 -3.551 175.5069 -178.4424 0.6154 75.3183 -105.0504 -162.5535 17.0777 -42.6436 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 276.1601999999998 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907961 0.000000 2.733314 4.832342 0.000000 6.463905 5.738675 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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 1.13227 0.85943 0.93798 0.90872 0.99360 1.26769 1.19147 0.19453 0.39392 0.41390 1.13227 0.85939 0.94389 0.88904 1.04439 1.10816 1.30156 0.20038 0.31594 0.46359 1.13226 0.85941 0.94009 0.89596 1.18472 0.96652 1.30584 0.38577 0.14241 0.47494 1.13241 0.85928 0.96541 0.85091 1.26059 1.08326 1.07737 0.38545 0.35969 0.27991 1.13242 0.85929 0.96727 0.83700 1.10398 1.23693 1.07613 0.40036 0.42119 0.22748 1.15919 0.83115 0.82741 0.70326 0.95157 1.11706 1.03535 0.13526 0.35644 0.24013 1.15921 0.83114 0.82405 0.67064 1.10595 1.00246 0.96338 0.33531 0.14016 0.08878 1.17428 0.81387 0.75268 0.42067 0.89806 0.93320 0.80324 -0.09688 -0.30409 0.20004 1.17421 0.81398 0.73824 0.56871 0.90237 0.93622 0.83556 0.16906 0.16788 0.27376 1.17427 0.81399 0.74315 0.57297 0.89702 0.94467 0.81404 0.17877 0.19730 0.24863 1.17425 0.81395 0.75563 0.32094 0.78143 0.93336 0.87897 0.00008 0.09574 0.21598 1.17438 0.81387 0.77320 0.30059 0.91447 0.82319 0.82575 -0.06695 -0.01211 0.19006 1.17438 0.81386 0.77352 0.27839 0.92704 0.79973 0.83721 -0.04517 -0.07273 0.19641 1.17426 0.81425 0.72760 0.69027 0.77047 0.93417 0.94958 0.04626 0.24006 0.16594 1.17446 0.81387 0.79024 0.26436 0.92009 0.78000 0.81971 0.09298 0.12468 0.09805 1.17450 0.81410 0.79139 0.22074 0.79251 0.83784 0.87806 0.13458 0.05104 0.05338 1.17422 0.81439 0.72870 0.73234 0.97754 0.92451 0.79592 0.23269 0.20396 0.09250 1.17425 0.81440 0.73208 0.69576 0.89320 0.89990 0.89430 0.17041 0.17941 0.17026 1.17434 0.81425 0.75025 0.68116 0.85955 0.90671 0.88103 0.14855 0.16621 0.15204 1.17435 0.81422 0.75401 0.67882 0.69103 0.98198 0.96929 0.05703 0.18646 0.19799 1.17433 0.81425 0.75176 0.68453 0.91917 0.75150 0.97788 0.17474 0.10117 0.18555 0.51561 0.21796 0.51220 0.20493 0.50269 0.23885 0.50464 0.24340 0.49145 0.17638 0.51254 0.26415 0.51370 0.25870 0.49791 0.18619 0.50033 0.22182 0.51301 0.26096 0.51305 0.26025 0.51902 0.27024 0.50922 0.21826 0.51762 0.25532 0.51937 0.26174 0.51207 0.23636 0.51762 0.26023 0.51439 0.24399 0.51614 0.25117 0.51605 0.25254 -2.0660 3.3339 -1.1282 4.0812 -106.8066 -110.6901 -137.5521 6.5541 -4.0282 3.5327 11.5430 7.6595 -19.2025 6.5541 -4.0282 3.5327 -110.7284 135.5346 -0.1847 -33.9019 69.0528 -65.6022 -51.7370 46.6619 0.1515 30.3457 -8148.4881 -1898.6364 -692.4171 200.0723 -351.0090 -208.4635 -5.1259 -261.2529 20.6708 -1692.6482 -1723.9753 -458.9347 107.8289 -112.8226 4.4749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964445 0.000000 2.771682 4.919144 0.000000 6.485453 6.046893 5.154261 0.000000 8.978203 7.213671 8.745330 4.780108 0.000000 6.542847 5.083124 6.166815 2.321651 3.092399 0.000000 9.291746 8.180383 8.343724 3.863487 2.336193 3.431068 0.000000 4.255724 3.667991 3.754940 2.431036 5.278005 2.464602 5.292236 0.000000 3.763290 4.229661 2.478461 2.825496 6.424857 3.719542 6.068173 1.416826 0.000000 3.741476 2.349513 4.218051 3.710506 5.500699 2.927776 6.064406 1.408513 2.444402 0.000000 1.406665 2.526518 2.394824 5.105777 7.720545 5.172796 7.963859 2.851842 2.472878 2.461971 0.000000 2.447247 1.397900 3.702354 4.882581 6.784535 4.341846 7.377593 2.458697 2.839903 1.418763 1.425049 0.000000 2.481133 3.787691 1.404612 4.228165 7.537211 4.895736 7.359946 2.442177 1.405724 2.816009 1.433349 2.455910 0.000000 8.001481 6.495686 7.445089 2.829669 2.425603 1.469922 2.525748 3.845848 4.971926 4.391369 6.622306 5.807942 6.243700 0.000000 5.758039 4.914316 4.964094 1.279153 4.253220 1.383259 3.990943 1.504083 2.486024 2.566782 4.354346 3.861685 3.789351 2.494657 0.000000 8.702656 7.229445 8.124930 3.722783 1.276413 2.490268 1.384454 4.704216 5.740751 5.226008 7.371057 6.582661 6.980671 1.545234 3.454072 0.000000 9.318113 8.581225 7.968819 3.308419 3.711030 3.798587 1.477233 5.268190 5.780911 6.309666 7.971139 7.594445 7.139176 2.993726 3.904982 2.543069 0.000000 10.251079 9.148983 9.341204 5.220369 2.789031 4.715499 1.475281 6.479410 7.199619 7.171203 8.988415 8.412818 8.415374 3.880512 5.304807 2.458368 2.505238 0.000000 1.479957 4.072313 2.924432 7.183652 10.176162 7.529453 10.343384 5.154976 4.456200 4.797893 2.463140 3.583644 3.118403 8.957562 6.617790 9.794510 10.215618 11.385242 0.000000 2.787090 1.472670 5.325231 7.371220 8.647297 6.546729 9.626130 4.962681 5.262163 3.741804 3.060045 2.520065 4.484689 7.963707 6.299409 8.693748 10.001219 10.564744 3.651148 0.000000 4.235384 6.214659 1.467253 4.977483 8.950500 6.464822 8.161532 4.276043 2.860935 5.108914 3.737694 4.905566 2.451994 7.563291 5.145652 8.175636 7.560380 9.129022 4.284545 6.748404 0.000000 4.672489 5.319128 2.786481 2.438251 6.575305 3.982436 5.821381 2.152631 1.092763 3.417206 3.478084 3.931892 2.196979 5.008708 2.623589 5.725582 5.288797 6.954347 5.211062 6.346000 2.571937 0.000000 4.583487 2.464834 5.309370 4.109157 4.988637 2.687576 5.929544 2.206133 3.457068 1.094465 3.424878 2.138038 3.908663 4.052870 2.858453 4.894594 6.375666 7.014207 5.658507 3.926955 6.190234 4.345133 0.000000 8.298222 7.072166 7.423292 2.405379 3.343415 2.085146 2.694828 4.050308 4.974216 4.845464 6.893673 6.242173 6.327406 1.099236 2.570242 2.233220 2.600504 4.152179 9.121347 8.515432 7.368819 4.806852 4.678074 0.000000 8.512591 6.690427 8.211919 3.753445 2.571600 2.104751 3.285244 4.506192 5.745769 4.794718 7.161573 6.193849 6.944976 1.104249 3.299080 2.126133 3.895592 4.495061 9.458654 8.141187 8.439712 5.891258 4.233487 1.796021 0.000000 6.276102 4.462573 6.322711 3.231232 3.018793 1.020762 3.966995 2.632063 4.004174 2.592161 4.981703 3.948548 4.977812 2.137907 2.093306 2.844247 4.592741 5.073073 7.374319 5.934089 6.818336 4.490513 2.063908 2.987911 2.436929 0.000000 9.492077 9.023723 7.962421 3.806115 4.387283 4.555870 2.108276 5.677902 5.982832 6.785221 8.203620 7.973012 7.277950 3.963059 4.470807 3.348734 1.105123 2.597888 10.391869 10.399614 7.421048 5.390546 6.972131 3.627701 4.920211 5.298776 0.000000 10.240339 9.446161 8.834934 3.970855 4.273531 4.504913 2.146204 6.110041 6.632728 7.152825 8.872077 8.474095 8.019552 3.459382 4.674383 3.134516 1.108516 2.980197 11.074241 10.878329 8.367401 6.090464 7.162764 2.865413 4.165331 5.339983 1.789820 0.000000 8.449933 7.824855 7.044007 2.240191 3.979919 3.157769 2.143365 4.366534 4.825204 5.500932 7.087068 6.769044 6.210548 2.629403 2.994955 2.729263 1.102462 3.414368 9.271030 9.223798 6.652705 4.307284 5.662315 2.053427 3.633580 4.067723 1.779227 1.809107 0.000000 10.393507 9.034953 9.767089 5.787195 2.281039 4.837484 2.101533 6.737733 7.599987 7.227843 9.163195 8.452643 8.752896 4.032365 5.644766 2.492576 3.424884 1.100428 11.604039 10.439686 9.702956 7.501258 6.931169 4.545362 4.449257 4.989593 3.649223 3.883580 4.219052 0.000000 11.239627 10.164379 10.197097 5.854042 3.608950 5.535140 2.127630 7.366142 8.046974 8.126021 9.953251 9.400745 9.311064 4.516273 6.099284 3.214567 2.747931 1.106431 12.327035 11.593911 9.884119 7.707992 7.965321 4.604889 5.045268 5.979479 2.791494 2.821104 3.809864 1.805360 0.000000 10.019625 9.172828 9.005478 5.355210 3.484850 5.089208 2.133896 6.495482 7.049267 7.238214 8.820429 8.376825 8.190374 4.517122 5.471094 3.164178 2.827587 1.106972 11.167724 10.537581 8.729734 6.761673 7.212631 4.769445 5.272385 5.423866 2.497104 3.492910 3.655080 1.798392 1.797726 0.000000 2.134988 3.967481 3.527081 7.184240 10.231270 7.457487 10.473246 5.187070 4.649395 4.746950 2.763235 3.598821 3.480966 8.860534 6.598867 9.837000 10.340845 11.604042 1.108041 3.535887 4.827507 5.430346 5.507616 8.996099 9.262607 7.309406 10.623074 11.133904 9.356190 11.807389 12.521634 11.488091 0.000000 2.132824 4.853583 2.251597 6.951948 10.335440 7.632519 10.252663 5.182544 4.223372 5.124270 2.776895 4.096836 2.894268 9.010200 6.571261 9.837196 9.979973 11.299997 1.101533 4.642742 3.433210 4.782605 6.093169 9.061746 9.604794 7.613842 10.081129 10.819183 9.015980 11.619027 12.197647 11.032288 1.812649 0.000000 2.059976 4.611855 3.777745 8.226410 11.020336 8.483431 11.269325 6.138477 5.464570 5.678416 3.338693 4.366574 4.092700 9.929817 7.622675 10.708887 11.192617 12.253795 1.100702 3.872233 5.091980 6.220635 6.480084 10.144225 10.416131 8.257113 11.334952 12.080476 10.275334 12.433279 13.222417 11.995318 1.809601 1.810338 0.000000 2.703492 2.137805 5.185698 7.536502 9.298457 6.939938 10.142066 5.195498 5.346690 4.098004 3.112452 2.851216 4.475358 8.356281 6.561061 9.231439 10.390021 11.176562 3.117971 1.105559 6.616279 6.391940 4.386063 8.795585 8.528614 6.440010 10.810222 11.220155 9.534169 11.123611 12.171853 11.172547 2.737424 4.152179 3.356361 0.000000 2.426585 2.137005 5.107276 7.720399 9.012951 7.026289 9.904207 5.291428 5.398757 4.194405 3.052809 2.874296 4.457081 8.467868 6.692152 9.067333 10.269472 10.753239 3.415970 1.100578 6.545120 6.452892 4.530689 9.024700 8.749760 6.426870 10.559571 11.207695 9.520330 10.644933 11.808492 10.614785 3.619894 4.389741 3.431275 1.800900 0.000000 3.877936 2.039153 6.412427 8.069296 8.843529 6.976484 10.055656 5.702289 6.179365 4.372655 4.107062 3.354254 5.514922 8.327369 6.925283 9.025210 10.554410 10.952398 4.692414 1.101447 7.823733 7.271170 4.295954 8.965025 8.378110 6.255622 11.010174 11.410334 9.829648 10.724640 11.985643 10.986020 4.497577 5.713103 4.815517 1.805791 1.814145 0.000000 4.636194 6.965127 2.048991 6.051364 10.005150 7.560524 9.176988 5.344223 3.933689 6.091175 4.441873 5.730537 3.328004 8.657671 6.245252 9.239091 8.540649 10.091753 4.448201 7.320168 1.099884 3.665354 7.182509 8.449489 9.539335 7.893090 8.328511 9.336480 7.658973 10.683405 10.832690 9.631753 5.088560 3.458201 5.088394 7.125690 7.012224 8.415486 0.000000 4.702549 6.418458 2.130543 4.639984 8.354609 6.135815 7.450818 4.160903 2.831107 5.110826 4.071586 5.086555 2.753773 7.155139 4.860436 7.584107 6.862696 8.309516 5.038426 7.090414 1.106272 2.377815 6.154623 6.989761 8.107477 6.511331 6.611992 7.720279 6.045334 8.908710 9.061406 7.828160 5.646957 4.298108 5.814832 7.120148 6.841808 8.129720 1.806346 0.000000 4.798046 6.511469 2.134909 4.558226 8.914499 6.278917 8.010478 4.220863 2.855938 5.191852 4.134144 5.167373 2.788616 7.281393 4.907138 8.034633 7.278312 9.087349 4.717827 7.133925 1.106578 2.345207 6.231404 6.949628 8.130984 6.756082 7.219940 7.978684 6.303567 9.717325 9.769413 8.786078 5.033899 3.868476 5.629212 6.906886 7.087870 8.188969 1.806518 1.808275 0.000000 0.5382084 0.1321861 0.1130925 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= 238 238 238 238 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11429 LenP2D= 35492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1029.39759222612 -1029.29623397387 0.101358252249 -1029.64118076900 -0.344946795129 -1029.70349195331 -0.062311184303 -1029.76822572916 -0.064733775853 -1029.77244923160 -0.004223502439 -1029.77288518880 -0.000435957205 -1029.77297734408 -0.000092155280 -1029.77298988664 -0.000012542554 -1029.77302213518 -0.000032248545 -1029.77302450916 -0.000002373983 -1029.77302320928 0.000001299883 -1029.77302505491 -0.000001845627 -1029.77302512726 -0.000000072351 -1029.77302512965 -0.000000002395 -1029.77302512978 -0.000000000128 -1029.77302512981 -0.000000000025 -1029.77302513 17 1.025999842932e+03 -5.817285489460e+03 2.056953094823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12816415e-01 1.31165201e+00 -4.43870201e-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 8 8 8 8 8 7 7 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 -0.000937695 0.005542441 0.006907571 -0.003306598 -0.009223662 0.000208179 -0.006885281 0.008458739 0.005185583 0.025554668 0.036035730 -0.054116802 0.003000349 -0.028145160 0.064369160 0.004996510 -0.002604752 -0.006087946 0.001078401 0.012219204 -0.006106857 0.017489722 -0.000477036 -0.001605692 -0.002164380 0.007435096 -0.002409183 -0.003169838 0.000558747 0.002506535 0.012259246 -0.007608241 0.001356880 0.019727687 0.000463315 -0.002692767 0.000490853 -0.010768723 -0.003198194 0.004636498 -0.007541932 -0.011161390 -0.024095784 -0.035946492 0.052027539 0.003327180 0.019826753 -0.047711364 -0.006310453 -0.003806071 -0.005037922 -0.001353847 -0.007241160 0.005958715 -0.011654105 0.004291245 0.010434529 -0.001350673 -0.014269664 0.004885274 -0.012651823 0.002325688 0.003864686 0.002512139 0.003147350 -0.000706278 0.000302734 -0.002360252 -0.000366597 -0.007350082 -0.000455689 0.008684054 -0.001848601 0.008409309 0.002391961 -0.005230154 0.000722506 0.000987296 0.001316449 0.001307317 0.003220235 0.003849266 0.000706355 -0.002421664 0.005353156 0.001404705 0.003632329 -0.002589222 -0.000161672 -0.006620048 0.002145141 0.001235068 -0.003050177 -0.001409168 0.003336867 -0.001199961 -0.001652356 -0.001758809 -0.010104696 -0.002218259 0.002296288 -0.002775430 -0.007765129 0.003366396 -0.004588836 -0.007798620 0.000300104 -0.002759637 -0.004770348 -0.001745922 0.000843849 -0.007817370 -0.002891888 0.000264346 0.004487980 0.007249825 -0.000625920 0.006827291 0.002954925 0.003431231 0.004974515 0.003413154 -0.005812593 0.064369160 0.013018410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.79641018619 -1029.79639437737 0.000015808821 -1029.79639392433 0.000000453038 -1029.79643563953 -0.000041715200 -1029.79643388501 0.000001754519 -1029.79643679360 -0.000002908584 -1029.79643811924 -0.000001325638 -1029.79643824831 -0.000000129070 -1029.79643824956 -0.000000001252 -1029.79643824987 -0.000000000308 -1029.79643824990 -0.000000000031 -1029.79643825 11 1.025000192869e+03 -5.763657735201e+03 2.030830813451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801066 -18.790999 -18.786016 -18.733151 -18.723357 -14.034127 -14.030872 -10.003732 -9.992387 -9.973126 -9.972618 -9.967353 -9.955662 -9.942769 -9.942174 -9.940754 -9.923858 -9.921597 -9.919784 -9.909560 -9.904541 -0.981091 -0.967622 -0.950384 -0.946360 -0.936098 -0.848132 -0.844853 -0.783207 -0.706913 -0.695841 -0.675674 -0.653665 -0.649787 -0.634395 -0.623573 -0.613871 -0.566021 -0.544803 -0.532865 -0.501848 -0.489805 -0.468115 -0.466332 -0.454756 -0.444245 -0.437620 -0.422688 -0.422180 -0.417118 -0.411287 -0.407040 -0.398347 -0.393711 -0.387281 -0.384252 -0.375893 -0.371291 -0.357705 -0.356783 -0.352306 -0.349467 -0.341696 -0.336286 -0.330799 -0.322672 -0.312228 -0.305808 -0.302668 -0.285892 -0.282944 -0.260709 -0.234333 -0.226461 -0.209780 -0.199712 -0.197176 -0.190949 -0.189157 -0.069594 -0.027968 -0.024197 0.013721 0.018565 0.045324 0.056689 0.065352 0.076774 0.087386 0.092814 0.095747 0.100946 0.111076 0.111304 0.116695 0.130711 0.135537 0.142822 0.148182 0.152698 0.158086 0.162153 0.162563 0.164993 0.167294 0.171437 0.173232 0.178424 0.185657 0.186427 0.192606 0.195018 0.198661 0.209558 0.214409 0.217686 0.229262 0.234933 0.235861 0.243548 0.254572 0.256585 0.263079 0.267924 0.269531 0.279365 0.280463 0.289336 0.293289 0.302099 0.304052 0.307855 0.310872 0.316501 0.332531 0.332915 0.339685 0.342634 0.352174 0.359275 0.363862 0.372702 0.380213 0.386510 0.390485 0.409269 0.414224 0.423168 0.431545 0.437197 0.443524 0.447010 0.451527 0.453696 0.470164 0.483877 0.486071 0.501178 0.525354 0.532925 0.535917 0.570371 0.593231 0.601490 0.609723 0.623488 0.632969 0.651704 0.658216 0.665814 0.701556 0.722239 0.737041 0.750098 0.753526 0.773527 0.788668 0.792032 0.806264 0.815572 0.823881 0.840685 0.847903 0.855541 0.879237 0.883458 0.888643 0.904569 0.908459 0.923325 0.936979 0.942932 0.947812 0.971093 1.002470 1.013022 1.023184 1.033952 1.043256 1.046818 1.062887 1.070102 1.078648 1.094275 1.095668 1.107329 1.112511 1.116541 1.130262 1.144299 1.150401 1.165619 1.169695 1.181368 1.219279 1.233507 1.236503 1.250926 1.287644 1.325056 1.356308 1.408786 1.428847 1.490860 1.686903 1.722977 1.729330 1.761012 1.817414 22.261853 22.439259 22.505113 22.514154 22.517585 22.529822 22.537149 22.579254 22.583182 22.597748 22.619036 22.683520 22.717645 22.796164 31.483391 31.499802 41.538229 41.553324 41.556903 41.573650 41.578073 29.116486 29.116648 29.117394 29.117786 29.118038 22.047366 22.045362 15.956772 15.957964 15.956072 15.955562 15.955609 15.958252 15.958558 15.958470 15.956926 15.953382 15.957314 15.957421 15.953118 15.952582 2.461424 2.533130 2.643800 2.381861 2.437256 2.124343 2.144805 1.614114 1.699208 1.743327 1.601143 1.634562 1.543832 1.663026 1.650885 1.651132 1.709263 1.653052 1.591695 1.547620 1.573999 1.622645 1.444802 1.626002 1.299909 1.534562 1.192303 1.344786 1.435598 1.186965 1.383148 1.406694 1.265986 1.303032 1.440244 1.334064 1.512944 1.092637 1.181724 1.201054 1.623321 1.545363 1.367159 1.848688 1.817202 1.609490 1.836296 1.768569 2.076723 2.174270 1.685046 2.242810 2.085828 2.329142 1.986896 1.917163 2.167735 1.938738 1.813572 1.708371 2.128487 2.078376 2.081705 1.902924 1.937785 1.462230 1.371830 1.197428 1.395389 1.315602 1.427786 1.729507 1.803989 1.411690 1.412197 1.197910 1.495903 1.183837 1.536470 1.374794 1.548284 1.197282 1.641982 1.265011 1.452275 1.200464 1.366522 1.194207 1.161620 1.262829 1.693836 1.932345 1.277249 1.615417 1.883424 1.157076 2.216090 1.416727 1.722203 1.471037 1.570428 1.467198 1.602861 1.664795 1.511838 1.574647 1.835737 1.931300 1.847878 1.811846 1.695498 1.945749 1.662662 1.835698 1.846127 1.912113 1.882780 1.696887 1.665974 1.806465 2.253622 1.717926 1.570138 2.120971 1.951938 2.196423 2.179043 2.021884 2.526183 2.257649 1.902926 2.181961 2.143823 2.479564 2.242592 2.172880 2.884451 2.024146 2.145411 1.744470 2.600239 2.720657 2.272364 2.653295 2.216154 2.126595 2.243149 2.237054 2.422801 2.539439 2.314881 2.521078 2.683196 2.596336 2.531338 2.581597 2.548981 2.770496 2.737249 2.652940 2.792049 2.876552 2.751893 2.780962 2.841193 2.741160 2.913387 2.851349 2.967556 2.853763 2.741578 2.643956 2.701789 2.848228 2.772372 2.667319 2.599298 2.646675 2.681143 2.803688 2.717242 2.685004 2.741448 2.622139 2.645909 2.688538 2.874387 2.812388 2.850113 2.881587 2.885297 2.769754 2.706809 2.680376 3.016154 2.915385 2.910812 3.003530 2.786050 2.985104 3.758939 3.049265 3.780731 5.106286 5.203713 5.410274 5.377138 5.457354 57.409969 57.405109 57.392205 57.403659 57.392526 57.392931 57.391636 57.394919 57.407719 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AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000201758 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6487.inp" -scrdir="/scratch/" chk=000201758-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 000201758 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 16 16 16 16 16 14 14 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 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 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000693 0.000136 0.104239 0.026652 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.889512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.0303260571 250 584 250 79 79 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 41 41 41 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 0 276.1601999999998 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964445 0.000000 2.771682 4.919143 0.000000 6.485453 6.046893 5.154260 0.000000 8.978203 7.213672 8.745329 4.780109 0.000000 6.542847 5.083124 6.166815 2.321651 3.092399 0.000000 9.291746 8.180383 8.343724 3.863487 2.336193 3.431068 0.000000 4.255724 3.667992 3.754940 2.431035 5.278004 2.464602 5.292235 0.000000 3.763290 4.229661 2.478461 2.825496 6.424857 3.719542 6.068173 1.416826 0.000000 3.741476 2.349513 4.218050 3.710506 5.500699 2.927776 6.064406 1.408513 2.444401 0.000000 1.406665 2.526518 2.394824 5.105777 7.720545 5.172796 7.963859 2.851842 2.472878 2.461970 0.000000 2.447248 1.397900 3.702353 4.882580 6.784535 4.341846 7.377592 2.458697 2.839902 1.418763 1.425049 0.000000 2.481132 3.787691 1.404612 4.228165 7.537210 4.895736 7.359946 2.442177 1.405724 2.816009 1.433348 2.455910 0.000000 8.001481 6.495687 7.445089 2.829670 2.425604 1.469923 2.525748 3.845848 4.971926 4.391370 6.622307 5.807942 6.243700 0.000000 5.758039 4.914316 4.964093 1.279152 4.253220 1.383259 3.990942 1.504083 2.486024 2.566782 4.354346 3.861686 3.789351 2.494657 0.000000 8.702656 7.229445 8.124929 3.722783 1.276413 2.490267 1.384454 4.704215 5.740751 5.226008 7.371057 6.582661 6.980671 1.545234 3.454071 0.000000 9.318113 8.581225 7.968819 3.308419 3.711030 3.798587 1.477233 5.268190 5.780911 6.309665 7.971138 7.594444 7.139176 2.993726 3.904982 2.543069 0.000000 10.251079 9.148984 9.341204 5.220370 2.789031 4.715499 1.475281 6.479410 7.199619 7.171203 8.988415 8.412818 8.415373 3.880512 5.304806 2.458368 2.505238 0.000000 1.479957 4.072313 2.924433 7.183652 10.176162 7.529453 10.343384 5.154977 4.456200 4.797893 2.463141 3.583644 3.118403 8.957563 6.617790 9.794510 10.215618 11.385243 0.000000 2.787091 1.472669 5.325231 7.371220 8.647297 6.546729 9.626130 4.962681 5.262163 3.741804 3.060045 2.520066 4.484689 7.963707 6.299409 8.693748 10.001219 10.564745 3.651148 0.000000 4.235384 6.214660 1.467253 4.977482 8.950499 6.464822 8.161532 4.276043 2.860935 5.108913 3.737695 4.905566 2.451994 7.563291 5.145652 8.175635 7.560379 9.129022 4.284546 6.748404 0.000000 4.672489 5.319128 2.786480 2.438251 6.575305 3.982436 5.821381 2.152631 1.092764 3.417206 3.478084 3.931892 2.196979 5.008708 2.623589 5.725582 5.288797 6.954347 5.211062 6.346001 2.571937 0.000000 4.583487 2.464834 5.309370 4.109158 4.988637 2.687576 5.929544 2.206134 3.457068 1.094466 3.424878 2.138038 3.908663 4.052871 2.858454 4.894594 6.375666 7.014208 5.658507 3.926955 6.190235 4.345134 0.000000 8.298222 7.072166 7.423292 2.405380 3.343414 2.085145 2.694828 4.050308 4.974216 4.845464 6.893673 6.242173 6.327406 1.099236 2.570242 2.233220 2.600504 4.152178 9.121348 8.515432 7.368819 4.806853 4.678074 0.000000 8.512591 6.690427 8.211918 3.753446 2.571600 2.104751 3.285244 4.506192 5.745769 4.794718 7.161573 6.193848 6.944975 1.104250 3.299080 2.126133 3.895592 4.495060 9.458654 8.141187 8.439712 5.891259 4.233487 1.796021 0.000000 6.276102 4.462573 6.322710 3.231232 3.018793 1.020762 3.966995 2.632063 4.004174 2.592161 4.981703 3.948547 4.977812 2.137907 2.093307 2.844247 4.592741 5.073073 7.374319 5.934089 6.818336 4.490514 2.063908 2.987911 2.436929 0.000000 9.492076 9.023723 7.962421 3.806115 4.387283 4.555869 2.108275 5.677900 5.982832 6.785221 8.203620 7.973011 7.277949 3.963058 4.470806 3.348733 1.105122 2.597888 10.391869 10.399614 7.421047 5.390546 6.972131 3.627700 4.920211 5.298776 0.000000 10.240339 9.446161 8.834934 3.970856 4.273530 4.504913 2.146204 6.110041 6.632729 7.152825 8.872078 8.474095 8.019553 3.459381 4.674383 3.134516 1.108517 2.980196 11.074242 10.878329 8.367401 6.090465 7.162764 2.865413 4.165332 5.339983 1.789820 0.000000 8.449933 7.824855 7.044007 2.240192 3.979919 3.157769 2.143365 4.366534 4.825205 5.500932 7.087068 6.769044 6.210548 2.629402 2.994955 2.729263 1.102461 3.414367 9.271030 9.223798 6.652705 4.307285 5.662315 2.053427 3.633580 4.067724 1.779226 1.809107 0.000000 10.393507 9.034954 9.767089 5.787195 2.281038 4.837484 2.101533 6.737732 7.599988 7.227843 9.163195 8.452643 8.752896 4.032364 5.644766 2.492576 3.424884 1.100428 11.604039 10.439686 9.702955 7.501259 6.931169 4.545361 4.449256 4.989593 3.649223 3.883580 4.219052 0.000000 11.239628 10.164379 10.197097 5.854042 3.608950 5.535141 2.127630 7.366142 8.046975 8.126021 9.953251 9.400745 9.311064 4.516272 6.099284 3.214567 2.747931 1.106431 12.327035 11.593911 9.884118 7.707992 7.965321 4.604888 5.045267 5.979479 2.791494 2.821103 3.809864 1.805360 0.000000 10.019625 9.172829 9.005479 5.355210 3.484849 5.089208 2.133896 6.495482 7.049268 7.238214 8.820429 8.376825 8.190374 4.517121 5.471093 3.164178 2.827587 1.106972 11.167724 10.537581 8.729734 6.761673 7.212631 4.769445 5.272385 5.423867 2.497105 3.492910 3.655080 1.798393 1.797726 0.000000 2.134989 3.967481 3.527081 7.184240 10.231271 7.457487 10.473246 5.187071 4.649395 4.746950 2.763236 3.598821 3.480966 8.860535 6.598868 9.837000 10.340845 11.604043 1.108042 3.535888 4.827508 5.430346 5.507617 8.996100 9.262607 7.309406 10.623074 11.133905 9.356191 11.807389 12.521635 11.488092 0.000000 2.132824 4.853584 2.251597 6.951948 10.335440 7.632519 10.252663 5.182544 4.223372 5.124270 2.776896 4.096836 2.894269 9.010201 6.571262 9.837197 9.979973 11.299998 1.101534 4.642742 3.433211 4.782605 6.093169 9.061746 9.604794 7.613842 10.081128 10.819184 9.015981 11.619028 12.197648 11.032288 1.812650 0.000000 2.059976 4.611855 3.777745 8.226409 11.020336 8.483431 11.269325 6.138477 5.464569 5.678415 3.338693 4.366574 4.092700 9.929817 7.622675 10.708887 11.192617 12.253795 1.100701 3.872232 5.091981 6.220635 6.480084 10.144225 10.416131 8.257113 11.334951 12.080476 10.275334 12.433279 13.222417 11.995318 1.809600 1.810338 0.000000 2.703491 2.137805 5.185698 7.536502 9.298457 6.939938 10.142066 5.195499 5.346690 4.098004 3.112452 2.851216 4.475358 8.356282 6.561062 9.231439 10.390021 11.176562 3.117971 1.105559 6.616280 6.391940 4.386063 8.795586 8.528615 6.440011 10.810221 11.220156 9.534170 11.123611 12.171853 11.172548 2.737424 4.152180 3.356360 0.000000 2.426585 2.137005 5.107276 7.720399 9.012951 7.026290 9.904207 5.291428 5.398756 4.194406 3.052809 2.874297 4.457081 8.467869 6.692153 9.067333 10.269472 10.753239 3.415969 1.100579 6.545121 6.452892 4.530689 9.024701 8.749760 6.426870 10.559571 11.207696 9.520330 10.644933 11.808492 10.614786 3.619894 4.389742 3.431275 1.800900 0.000000 3.877936 2.039153 6.412427 8.069295 8.843528 6.976484 10.055655 5.702289 6.179364 4.372655 4.107062 3.354254 5.514921 8.327369 6.925283 9.025210 10.554410 10.952398 4.692414 1.101447 7.823733 7.271170 4.295954 8.965025 8.378109 6.255621 11.010173 11.410334 9.829648 10.724640 11.985643 10.986020 4.497577 5.713103 4.815517 1.805792 1.814146 0.000000 4.636194 6.965127 2.048991 6.051363 10.005149 7.560524 9.176987 5.344223 3.933689 6.091174 4.441873 5.730537 3.328004 8.657671 6.245252 9.239091 8.540648 10.091753 4.448201 7.320168 1.099884 3.665353 7.182509 8.449489 9.539335 7.893090 8.328510 9.336481 7.658973 10.683405 10.832690 9.631753 5.088560 3.458201 5.088394 7.125690 7.012224 8.415486 0.000000 4.702549 6.418458 2.130543 4.639984 8.354609 6.135815 7.450818 4.160903 2.831107 5.110826 4.071586 5.086555 2.753774 7.155140 4.860436 7.584107 6.862695 8.309516 5.038427 7.090414 1.106271 2.377815 6.154623 6.989762 8.107477 6.511331 6.611991 7.720280 6.045334 8.908710 9.061407 7.828160 5.646957 4.298108 5.814832 7.120148 6.841808 8.129720 1.806346 0.000000 4.798046 6.511469 2.134908 4.558226 8.914499 6.278917 8.010478 4.220863 2.855938 5.191851 4.134144 5.167373 2.788617 7.281393 4.907138 8.034633 7.278312 9.087349 4.717827 7.133925 1.106578 2.345206 6.231404 6.949628 8.130984 6.756082 7.219939 7.978685 6.303568 9.717325 9.769413 8.786079 5.033899 3.868476 5.629212 6.906886 7.087869 8.188969 1.806518 1.808275 0.000000 C14H20N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:17,18,20,21,19,10,9,14,8,12,13,16,11,15,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(19,20)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNC3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1;s2s10s11;s3s9s11;s6;s4s6s8;s5s7s14;s7;s7;s1;s2;s3;s9;s10;s14;s14;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5382084 0.1321861 0.1130925 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= 13861 NPrTT= 70626 LenC2= 11429 LenP2D= 35492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1029.42091930091 -1029.22602915717 0.194890143745 -1029.66906211177 -0.443032954608 -1029.71280027337 -0.043738161593 -1029.78504081271 -0.072240539345 -1029.79542836939 -0.010387556678 -1029.79631349622 -0.000885126833 -1029.79642537862 -0.000111882402 -1029.79644204788 -0.000016669258 -1029.79644546684 -0.000003418960 -1029.79643034240 0.000015124446 -1029.79643273648 -0.000002394085 -1029.79643142120 0.000001315280 -1029.79643300236 -0.000001581157 -1029.79643305763 -0.000000055275 -1029.79643305859 -0.000000000957 -1029.79643305860 -0.000000000014 -1029.79643305867 -0.000000000070 -1029.79643306 18 1.025000216120e+03 -5.763657804974e+03 2.030830829738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.56D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.33D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.58D-01 5.84D-02. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.15D-04 1.16D-03. 84 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.66D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.08D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.14D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.58D-15 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.234 7.183 211.915 -9.818 0.284 118.162 400.975 11.591 442.607 -39.770 -13.131 194.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4291.600S Wed Nov 8 17:55:33 2017 -18.80106 -18.79100 -18.78602 -18.73313 -18.72336 -14.03410 -14.03088 -10.00373 -9.99238 -9.97312 -9.97263 -9.96736 -9.95566 -9.94277 -9.94217 -9.94075 -9.92387 -9.92160 -9.91978 -9.90957 -9.90456 -0.98109 -0.96762 -0.95039 -0.94636 -0.93610 -0.84813 -0.84486 -0.78321 -0.70691 -0.69584 -0.67567 -0.65366 -0.64979 -0.63440 -0.62358 -0.61387 -0.56602 -0.54480 -0.53287 -0.50185 -0.48980 -0.46812 -0.46634 -0.45476 -0.44424 -0.43762 -0.42269 -0.42218 -0.41712 -0.41129 -0.40704 -0.39835 -0.39371 -0.38728 -0.38425 -0.37589 -0.37129 -0.35771 -0.35678 -0.35231 -0.34947 -0.34170 -0.33629 -0.33080 -0.32267 -0.31223 -0.30580 -0.30267 -0.28589 -0.28295 -0.26071 -0.23433 -0.22646 -0.20977 -0.19970 -0.19718 -0.19095 -0.18916 -0.06960 -0.02797 -0.02419 0.01372 0.01856 0.04532 0.05669 0.06535 0.07680 0.08739 0.09281 0.09575 0.10095 0.11107 0.11129 0.11668 0.13071 0.13555 0.14283 0.14816 0.15270 0.15810 0.16216 0.16257 0.16500 0.16731 0.17144 0.17326 0.17841 0.18565 0.18641 0.19262 0.19503 0.19867 0.20958 0.21441 0.21770 0.22926 0.23494 0.23587 0.24354 0.25458 0.25659 0.26308 0.26795 0.26955 0.27938 0.28044 0.28932 0.29328 0.30208 0.30406 0.30779 0.31086 0.31648 0.33253 0.33291 0.33972 0.34264 0.35217 0.35929 0.36390 0.37270 0.38022 0.38648 0.39051 0.40928 0.41422 0.42315 0.43155 0.43719 0.44350 0.44701 0.45156 0.45374 0.47016 0.48387 0.48603 0.50118 0.52535 0.53299 0.53587 0.57037 0.59323 0.60150 0.60971 0.62350 0.63298 0.65172 0.65820 0.66583 0.70155 0.72224 0.73704 0.75009 0.75351 0.77356 0.78869 0.79202 0.80627 0.81558 0.82389 0.84069 0.84790 0.85555 0.87923 0.88344 0.88865 0.90457 0.90846 0.92333 0.93699 0.94293 0.94780 0.97108 1.00245 1.01301 1.02316 1.03395 1.04324 1.04681 1.06288 1.07010 1.07863 1.09427 1.09567 1.10732 1.11252 1.11653 1.13025 1.14428 1.15038 1.16558 1.16969 1.18136 1.21928 1.23351 1.23649 1.25089 1.28764 1.32504 1.35632 1.40882 1.42885 1.49087 1.68690 1.72301 1.72934 1.76102 1.81742 22.26185 22.43926 22.50511 22.51415 22.51758 22.52982 22.53715 22.57926 22.58317 22.59775 22.61903 22.68351 22.71764 22.79615 31.48341 31.49980 41.53823 41.55332 41.55690 41.57366 41.57808 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 O O O O O N N 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 -0.293949 -0.283826 -0.289364 -0.320832 -0.297551 -0.371800 -0.114445 0.379803 -0.551623 -0.518305 0.057037 0.240236 0.299729 -0.499145 0.179422 0.253012 -0.659604 -0.617616 -0.522129 -0.494496 -0.532859 0.287299 0.237178 0.257113 0.254657 0.329455 0.226092 0.226563 0.311351 0.280555 0.222962 0.228653 0.206994 0.268255 0.230560 0.211715 0.250317 0.226198 0.241302 0.232543 0.228545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.293949 -0.283826 -0.289364 -0.320832 -0.297551 -0.042345 -0.114445 0.379803 -0.264324 -0.281127 0.057037 0.240236 0.299729 0.012624 0.179422 0.253012 0.104402 0.114552 0.183680 0.193734 0.169530 0.00000 -9.34580091e-01 1.20291461e+00 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