Gaussian 09 GINC-KIMIK2106 CBGUSER 000151853 EM64L-G09RevD.01 2-Sep-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 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30897.inp" -scrdir="/scratch/" chk=000151853.chk nprocshared=8 mem=21GB #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 000151853 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 11 22 13 23 6 6 8 9 17 8 11 12 13 10 14 17 18 15 14 24 16 25 16 26 27 19 20 28 21 29 21 30 31 32 33 34 35 36 37 1.3652 1.4249 1.3671 1.424 1.2528 1.2527 1.3466 1.3527 1.4243 1.4107 1.4052 1.4013 1.3921 1.4435 1.3802 1.3989 1.3984 1.3919 1.3875 1.0871 1.3971 1.085 1.3894 1.0864 1.0867 1.3948 1.3949 1.0878 1.3949 1.087 1.3948 1.086 1.0862 1.0934 1.0946 1.0946 1.0947 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 8 3 3 4 8 8 11 5 5 7 5 5 10 9 9 17 1 1 7 7 7 14 2 2 8 9 9 12 11 11 16 13 13 15 6 6 10 10 10 20 17 17 21 18 18 21 19 19 20 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 4 17 17 11 12 12 7 13 13 10 14 14 17 18 18 7 15 15 14 24 24 8 16 16 12 25 25 16 26 26 15 27 27 10 19 19 20 28 28 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.9275 116.8623 118.2215 122.3662 118.8117 118.8222 120.327 118.0865 121.5865 121.8414 120.0949 118.0637 114.8853 124.1152 120.9996 121.7519 118.7776 119.4705 121.4486 118.1488 120.4024 120.2037 121.5052 118.2901 120.1318 118.2505 121.6177 117.5317 122.1671 120.3011 119.5729 120.6488 119.7783 120.0163 120.3545 119.6292 121.2391 118.5005 120.2605 120.2728 120.8392 118.888 119.9964 122.3691 117.6345 119.9911 120.0111 119.9978 120.0088 120.0318 119.9594 108.2504 111.1483 110.2972 108.5826 108.5753 109.9165 110.7628 108.2843 110.5528 108.5641 110.0241 108.5841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 11 11 11 23 23 13 13 13 9 9 8 8 3 3 4 4 11 11 12 12 8 8 12 12 8 8 11 11 5 5 7 7 5 5 14 14 5 5 10 10 9 9 18 18 9 9 17 17 1 1 7 7 7 7 24 24 2 2 8 8 11 11 26 26 6 6 10 10 10 10 28 28 17 17 29 29 18 18 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 22 22 22 13 13 23 23 23 8 8 9 9 17 17 17 17 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 15 32 33 34 8 16 35 36 37 7 13 10 14 10 19 10 19 5 13 5 13 1 15 1 15 14 24 14 24 2 16 2 16 17 18 17 18 12 25 12 25 6 19 6 19 20 28 20 28 16 26 16 26 9 25 9 25 15 27 15 27 13 27 13 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -90.0082 90.1246 175.7911 56.6248 -65.5501 89.996 -90.0274 -60.3097 -179.2468 61.9147 0.0032 179.9889 179.9986 0.0054 -179.9327 0.0129 0.0376 179.9832 179.9972 0.0112 -0.0095 -179.9955 -179.8695 -0.0053 0.1374 -179.9983 0.0076 179.6534 -179.9993 -0.3534 -0.0219 -179.9977 179.9643 -0.0115 -89.9736 90.0017 90.0198 -90.0048 -0.0072 -179.9239 -180.0 0.0833 -0.0698 179.9855 179.955 0.0103 -179.9872 -0.0327 -0.0112 179.9433 179.8679 -0.0323 -0.0008 -179.9009 0.0003 179.9186 -179.6569 0.2615 -179.9706 -0.0508 0.0057 179.9255 0.0007 -179.9197 179.9017 -0.0187 -179.9418 0.0347 0.0044 179.9809 -0.0025 179.9966 -179.9578 0.0412 -0.0182 179.9889 -179.9958 0.0112 0.0172 -179.9898 -179.9818 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 72156 LenC2= 12061 LenP2D= 38529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00369 0.00619 0.00759 0.01015 0.01467 0.01739 0.01868 0.01951 0.01966 0.02080 0.02130 0.02143 0.02145 0.02152 0.02155 0.02158 0.02159 0.02168 0.02171 0.02186 0.02209 0.02288 0.02318 0.02353 0.02396 0.02505 0.02655 0.03293 0.07993 0.09143 0.10158 0.10262 0.10772 0.13422 0.15072 0.15619 0.15796 0.15876 0.15989 0.15999 0.16021 0.16033 0.16094 0.16111 0.16963 0.17185 0.17739 0.21706 0.22008 0.22321 0.22610 0.22743 0.23507 0.24143 0.24475 0.24674 0.24708 0.25003 0.25159 0.25308 0.27166 0.28199 0.30703 0.31648 0.33464 0.34178 0.34351 0.34403 0.34608 0.34944 0.35049 0.35129 0.35185 0.35230 0.35260 0.35294 0.35439 0.35552 0.35965 0.38439 0.38988 0.39225 0.40430 0.41725 0.42322 0.42472 0.43714 0.44410 0.45077 0.45799 0.45971 0.46350 0.46379 0.46519 0.47349 0.49056 0.50826 0.51624 0.53279 0.55196 0.56705 0.61542 0.78143 0.82122 RFO step: Lambda=-1.78899977D-08. 1 2 0.00078720 0.00000063 0.00000054 0.00000001 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 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 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 2.65215 2.76788 2.64834 2.79884 2.44520 2.43852 2.61307 2.55477 2.80873 2.74068 2.71628 2.70196 2.73544 2.82811 2.71202 2.68885 2.68430 2.64689 2.63105 2.06540 2.64483 2.06597 2.69163 2.06632 2.06773 2.67062 2.66418 2.06768 2.66020 2.06620 2.67482 2.06935 2.06829 2.07802 2.09223 2.09252 2.08025 2.08047 2.09259 2.04847 2.06774 2.08618 2.16411 2.05230 2.06601 2.09466 2.05269 2.13543 2.11911 2.08925 2.07455 2.01735 2.13440 2.12831 2.19304 2.05426 2.03382 2.00712 2.18292 2.09310 2.09527 2.07181 2.11605 2.16672 2.03474 2.07842 2.07841 2.10319 2.10128 2.09321 2.11711 2.07281 2.13201 2.05415 2.09702 2.12562 2.01759 2.13745 2.12527 2.04677 2.11110 2.08543 2.07463 2.12290 2.09838 2.08869 2.09602 2.08491 2.09301 2.10518 1.83623 1.93981 1.94043 1.91601 1.91616 1.91387 1.92934 1.82729 1.92020 1.94232 1.92608 1.91643 3.14103 0.00947 3.13919 1.06646 -1.07076 0.92022 -2.30960 -1.05882 3.13103 1.07283 0.02815 -3.13875 -3.08150 -0.02320 -2.61104 0.60497 0.57076 -2.49641 3.09499 -0.02151 -0.01694 -3.13344 -3.13435 -0.00223 -0.02387 3.10825 0.00068 3.13045 -3.11051 0.01926 -0.03646 -3.08776 3.08048 0.02918 -2.52989 0.68349 0.69468 -2.37512 0.00709 -3.10806 3.06013 -0.05502 0.19931 -3.02184 -3.01332 0.04872 3.05443 -0.07782 -0.02198 3.12896 -3.13381 -0.00309 0.01828 -3.13419 0.00418 3.11936 -3.12528 -0.01010 -3.07179 0.06724 -0.01374 3.12529 -0.01040 3.13382 -3.14139 0.00283 3.02977 -0.08899 -0.03685 3.12758 -0.01608 3.14045 3.11583 -0.01082 -0.00339 -3.13043 3.11472 -0.01233 0.02915 -3.12710 -3.12744 -0.00050 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 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-0.00002 -0.00001 0.00011 0.00005 -0.00025 -0.00031 -0.00034 -0.00040 0.00004 0.00003 -0.00002 -0.00003 -0.00012 0.00004 -0.00006 0.00010 0.00003 0.00006 -0.00003 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 0.00036 0.00034 0.00041 0.00039 -0.00004 -0.00010 -0.00010 -0.00015 -0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00009 -0.00001 -0.00008 -0.00019 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00005 0.00017 0.00015 0.00006 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 2.65217 2.76791 2.64837 2.79888 2.44517 2.43851 2.61312 2.55475 2.80872 2.74059 2.71630 2.70197 2.73541 2.82808 2.71205 2.68882 2.68431 2.64687 2.63104 2.06540 2.64479 2.06596 2.69167 2.06631 2.06774 2.67062 2.66418 2.06768 2.66018 2.06620 2.67482 2.06935 2.06828 2.07801 2.09222 2.09252 2.08024 2.08046 2.09263 2.04841 2.06751 2.08612 2.16414 2.05229 2.06600 2.09459 2.05273 2.13546 2.11914 2.08916 2.07461 2.01741 2.13443 2.12822 2.19305 2.05424 2.03382 2.00714 2.18286 2.09314 2.09523 2.07180 2.11609 2.16653 2.03492 2.07843 2.07841 2.10314 2.10133 2.09321 2.11711 2.07281 2.13197 2.05420 2.09702 2.12559 2.01761 2.13747 2.12526 2.04681 2.11108 2.08541 2.07462 2.12292 2.09838 2.08870 2.09601 2.08491 2.09302 2.10516 1.83624 1.93981 1.94034 1.91605 1.91616 1.91391 1.92929 1.82733 1.92006 1.94246 1.92615 1.91637 3.14065 0.00892 3.13984 1.06706 -1.07016 0.92148 -2.30832 -1.05778 3.13191 1.07382 0.02812 -3.13876 -3.08139 -0.02315 -2.61129 0.60466 0.57042 -2.49681 3.09503 -0.02148 -0.01696 -3.13347 -3.13448 -0.00220 -0.02394 3.10834 0.00071 3.13051 -3.11054 0.01926 -0.03648 -3.08781 3.08046 0.02913 -2.52953 0.68384 0.69509 -2.37473 0.00704 -3.10816 3.06003 -0.05517 0.19924 -3.02184 -3.01338 0.04873 3.05443 -0.07785 -0.02199 3.12891 -3.13372 -0.00310 0.01819 -3.13438 0.00418 3.11941 -3.12531 -0.01008 -3.07180 0.06725 -0.01374 3.12530 -0.01033 3.13387 -3.14122 0.00298 3.02983 -0.08895 -0.03685 3.12756 -0.01607 3.14043 3.11587 -0.01081 -0.00339 -3.13045 3.11473 -0.01232 0.02915 -3.12708 -3.12741 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.006033 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.030508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 11 22 13 23 6 6 8 9 17 8 11 12 13 10 14 17 18 15 14 24 16 25 16 26 27 19 20 28 21 29 21 30 31 32 33 34 35 36 37 1.4035 1.4647 1.4014 1.4811 1.2939 1.2904 1.3828 1.3519 1.4863 1.4503 1.4374 1.4298 1.4475 1.4966 1.4351 1.4229 1.4205 1.4007 1.3923 1.093 1.3996 1.0933 1.4244 1.0934 1.0942 1.4132 1.4098 1.0942 1.4077 1.0934 1.4155 1.0951 1.0945 1.0996 1.1072 1.1073 1.1008 1.1009 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 8 3 3 4 8 8 11 5 5 7 5 5 10 9 9 17 1 1 7 7 7 14 2 2 8 9 9 12 11 11 16 13 13 15 6 6 10 10 10 20 17 17 21 18 18 21 19 19 20 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 4 17 17 11 12 12 7 13 13 10 14 14 17 18 18 7 15 15 14 24 24 8 16 16 12 25 25 16 26 26 15 27 27 10 19 19 20 28 28 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.3689 118.4727 119.5296 123.9946 117.5879 118.3739 120.0152 117.6107 122.3513 121.4161 119.7052 118.8632 115.5859 122.292 121.9434 125.6518 117.7003 116.5292 114.9996 125.072 119.9259 120.0501 118.7058 121.2405 124.1441 116.5823 119.0847 119.0844 120.5037 120.3944 119.932 121.3017 118.7635 122.1553 117.694 120.1506 121.7891 115.5996 122.4671 121.7691 117.2716 120.9571 119.4863 118.8674 121.6329 120.2283 119.673 120.0932 119.4564 119.9204 120.6179 105.2084 111.1428 111.1786 109.7791 109.788 109.6566 110.5429 104.6961 110.0191 111.2868 110.3563 109.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 11 11 11 23 23 13 13 13 9 9 8 8 3 3 4 4 11 11 12 12 8 8 12 12 8 8 11 11 5 5 7 7 5 5 14 14 5 5 10 10 9 9 18 18 9 9 17 17 1 1 7 7 7 7 24 24 2 2 8 8 11 11 26 26 6 6 10 10 10 10 28 28 17 17 29 29 18 18 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 22 22 22 13 13 23 23 23 8 8 9 9 17 17 17 17 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 15 32 33 34 8 16 35 36 37 7 13 10 14 10 19 10 19 5 13 5 13 1 15 1 15 14 24 14 24 2 16 2 16 17 18 17 18 12 25 12 25 6 19 6 19 20 28 20 28 16 26 16 26 9 25 9 25 15 27 15 27 13 27 13 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 179.9677 0.5424 179.8622 61.1037 -61.35 52.725 -132.3302 -60.6657 179.3949 61.4685 1.6126 -179.8372 -176.5567 -1.3292 -149.6016 34.6621 32.7023 -143.034 177.3299 -1.2323 -0.9707 -179.5328 -179.5853 -0.128 -1.3679 178.0893 0.0392 179.3615 -178.2188 1.1034 -2.0888 -176.9154 176.4984 1.6718 -144.9519 39.1611 39.8024 -136.0846 0.406 -178.079 175.3326 -3.1524 11.4194 -173.1386 -172.6507 2.7912 175.006 -4.4588 -1.2591 179.2761 -179.5539 -0.1771 1.0471 -179.576 0.2395 178.7262 -179.0653 -0.5786 -176.0005 3.8525 -0.7873 179.0657 -0.5958 179.5547 -179.9885 0.1621 173.5931 -5.0986 -2.1113 179.197 -0.921 179.9345 178.5242 -0.6202 -0.194 -179.3606 178.4603 -0.7062 1.67 -179.1694 -179.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506406 0.000000 8.021529 6.489414 0.000000 5.842905 4.918998 2.195229 0.000000 4.825385 2.753595 4.647036 2.910455 0.000000 6.969358 5.545973 1.252765 1.252734 3.459641 0.000000 2.416636 3.661945 6.071852 3.912256 2.409919 4.920060 0.000000 3.699080 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7.945210 2.450521 4.260990 5.167339 5.653021 2.885795 4.309464 8.794280 8.736867 10.168914 10.118593 10.770898 0.000000 6.573068 1.481084 7.834263 5.975422 3.008280 6.542095 4.510616 3.125285 4.252063 4.789392 5.209095 5.463048 2.477246 5.367290 4.842717 3.595850 5.930757 4.673927 6.818256 5.725603 6.731189 7.533578 0.000000 2.436294 5.939999 5.610153 4.449505 3.927948 4.931716 2.177188 3.454734 3.442128 4.726852 2.735992 1.092964 4.666426 2.170595 4.127914 4.898772 5.286390 5.787927 6.623475 7.035554 7.396612 3.821986 6.491687 0.000000 4.843781 6.233070 3.345575 2.780094 3.420787 2.712614 3.440606 3.892969 2.201739 2.801796 4.668769 2.161934 5.340410 1.093262 5.884683 6.145731 2.969663 4.028972 4.214002 5.026043 5.101278 6.284136 6.352781 2.512308 0.000000 2.783470 4.555469 9.763143 7.914656 5.336442 8.713415 3.459239 3.954802 6.132644 7.579919 2.179209 4.684654 3.443756 5.892247 1.093448 2.173312 8.688027 8.077302 10.014535 9.479413 10.370124 2.586230 5.724562 4.857858 6.831459 0.000000 4.668462 2.552217 9.788914 7.833836 4.583271 8.575979 3.922762 3.436722 5.777393 6.991462 3.436516 5.351492 2.139991 6.135801 2.188986 1.094198 8.248220 7.152715 9.430040 8.468726 9.529072 4.970054 3.781110 5.979508 7.215981 2.500133 0.000000 7.036536 4.214497 5.732591 4.974006 2.532421 4.684351 4.741617 3.724192 2.642613 2.153897 6.013039 4.785585 4.395838 3.908031 6.408252 5.705474 3.403330 1.094167 3.911756 2.184444 3.446893 8.354868 4.068862 5.790728 4.446272 7.463193 6.376481 0.000000 9.383330 8.395985 2.463577 3.785762 5.806152 2.613471 7.446834 7.058371 4.757327 3.460254 8.865750 6.598050 8.230530 5.219670 9.778952 9.483019 2.164419 3.910570 1.093384 3.441962 2.188987 10.844950 7.752158 7.196412 4.731732 10.846996 10.366189 5.004450 0.000000 9.423881 6.455756 6.081243 6.084727 4.902323 5.372677 7.152935 6.191510 4.667012 3.456976 8.478601 6.959012 6.843461 5.823597 8.920913 8.181468 3.894365 2.171472 3.432351 1.095055 2.181059 10.784587 5.994445 7.883027 5.995898 9.977766 8.786902 2.514819 4.354430 0.000000 10.407383 8.277779 4.853059 5.655276 6.159551 4.622663 8.240206 7.524537 5.455276 3.964885 9.664916 7.673604 8.453490 6.323975 10.357175 9.802517 3.430097 3.444141 2.171771 2.186198 1.094490 11.853141 7.630494 8.447746 6.104721 11.444754 10.543114 4.357532 2.527184 2.521964 0.000000 2.049288 7.521714 9.467281 8.082221 6.915074 8.798179 4.444928 5.772730 7.014722 8.459910 3.328156 4.659919 6.149339 6.026307 3.957376 5.375430 9.190235 9.335822 10.555537 10.685293 11.241405 1.099639 8.493098 3.982074 6.493630 3.680162 6.066130 9.037856 11.157936 11.399213 12.311467 0.000000 2.130958 6.502753 9.698431 7.973247 6.462625 8.853713 4.105866 5.176150 6.857621 8.351061 2.769866 4.784403 5.209047 6.153891 2.873633 4.230177 9.190612 9.165033 10.588735 10.563042 11.214705 1.107162 7.446484 4.452898 6.845767 2.384909 4.759715 8.778610 11.254845 11.237183 12.307096 1.805267 0.000000 2.131520 6.487235 9.982612 8.471543 6.446272 9.146987 4.107329 5.175145 6.837832 8.303997 2.772235 4.773564 5.215503 6.134772 2.870625 4.234008 9.268218 8.945089 10.606742 10.324186 11.086785 1.107315 7.661547 4.438565 6.816518 2.376060 4.763444 8.449022 11.351006 10.899598 12.157664 1.805491 1.810178 0.000000 6.564831 2.132993 6.840124 5.102392 2.318816 5.556188 4.303009 2.901342 3.410291 3.756437 5.268475 5.004895 2.786524 4.659188 5.189000 4.107800 4.867544 3.650880 5.720179 4.694310 5.648554 7.685039 1.100820 6.077574 5.566123 6.176015 4.524049 3.175059 6.658146 5.050517 6.562754 8.566610 7.704319 7.883518 0.000000 7.560005 2.057425 8.639839 6.884597 3.918841 7.360556 5.525354 4.116178 5.137468 5.483561 6.174104 6.487496 3.342607 6.335652 5.683981 4.340848 6.618489 5.118169 7.348215 5.995448 7.075972 8.464262 1.100937 7.527100 7.296796 6.494432 4.306254 4.440398 8.299295 6.078135 7.879711 9.454023 8.368336 8.507487 1.817641 0.000000 6.556704 2.131372 7.977841 5.944892 3.514545 6.694288 4.668264 3.449334 4.673172 5.304269 5.242595 5.641720 2.787112 5.650945 4.837348 3.675602 6.305792 5.417050 7.262379 6.474581 7.338477 7.444416 1.107352 6.606600 6.628860 5.648155 3.814455 4.952418 8.110957 6.843112 8.249393 8.397052 7.208290 7.679103 1.812762 1.806755 0.000000 0.4359519 0.1580928 0.1265152 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= 250 250 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 72156 LenC2= 11809 LenP2D= 37526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.68945062000 -1064.23617549263 0.453275127369 -1063.21628319545 1.019892297187 -1064.89759308214 -1.681309886690 -1065.05026616681 -0.152673084676 -1065.04796017851 0.002305988303 -1065.00618494479 0.041775233719 -1065.10337676485 -0.097191820059 -1065.10649124554 -0.003114480686 -1065.10672077006 -0.000229524520 -1065.10679405477 -0.000073284719 -1065.10679804772 -0.000003992943 -1065.10677219637 0.000025851351 -1065.10676962212 0.000002574249 -1065.10677307049 -0.000003448369 -1065.10677312640 -0.000000055909 -1065.10677338604 -0.000000259648 -1065.10677345896 -0.000000072916 -1065.10677346359 -0.000000004626 -1065.10677346388 -0.000000000292 -1065.10677346396 -0.000000000081 -1065.10677346397 -0.000000000008 -1065.10677346 22 1.062099493421e+03 -6.240628123245e+03 2.236921340257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53808626e-01 6.28737156e-01 4.68384414e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008521832 0.026050471 0.027422109 -0.006756631 -0.021840398 0.025566684 -0.036528085 -0.002173245 -0.039119009 0.050939423 0.007974279 -0.006651246 -0.029175772 -0.002217468 0.005156642 -0.001358585 -0.000954480 0.003417211 0.007825669 0.017945089 0.000704087 -0.002211005 0.008157591 0.002018255 0.015408894 -0.036073424 -0.003706077 -0.011861619 -0.000390193 0.005512240 0.014731638 -0.023335071 -0.005952346 -0.010825750 0.022436061 0.002493865 0.026763887 -0.021827657 -0.007055224 0.019323925 0.028210354 0.004296707 0.009296430 0.012595277 0.001156561 -0.008227860 -0.013432693 0.000486527 -0.017491244 -0.003321010 0.021298138 -0.001065384 0.000139008 0.007115842 -0.019558455 -0.002306359 -0.005025933 -0.003723479 -0.001235902 0.010722887 -0.008129211 -0.000974544 -0.001445284 0.004213955 0.009392289 -0.013687860 -0.007723095 -0.005850183 -0.013686395 0.006965578 0.002401402 0.000808592 -0.004864506 0.003313165 0.000366863 0.005426496 0.003696984 0.000336223 -0.000617927 -0.006498989 -0.000067166 0.005793314 0.000138548 0.001047641 0.003070103 0.000771234 -0.007292079 -0.002351777 -0.000836179 0.005898216 -0.005742183 -0.000729190 -0.000559752 0.002435571 0.004167950 0.003390271 -0.006969260 0.000828000 -0.007010348 0.004328514 -0.004266486 -0.007919213 -0.005137651 0.005024579 -0.005440231 -0.001906409 -0.004367705 0.003408669 0.007180658 -0.000611105 -0.008006068 0.050939423 0.012910865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.15237928485 -1065.15238724226 -0.000007957411 -1065.15238717778 0.000000064486 -1065.15238725550 -0.000000077724 -1065.15238727010 -0.000000014601 -1065.15238729262 -0.000000022522 -1065.15238729353 -0.000000000909 -1065.15238729359 -0.000000000059 -1065.15238729355 0.000000000043 -1065.15238729 9 1.060204164524e+03 -6.115644711928e+03 2.175550928783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803415 -18.802572 -18.801372 -18.776335 -14.211110 -14.006733 -9.979229 -9.973533 -9.962828 -9.961448 -9.959799 -9.952629 -9.951788 -9.938947 -9.934833 -9.934492 -9.930568 -9.929460 -9.929207 -9.924989 -9.921216 -9.917375 -9.912321 -1.110244 -0.979234 -0.954441 -0.950603 -0.878133 -0.818887 -0.779751 -0.743065 -0.738020 -0.724669 -0.691024 -0.683739 -0.652570 -0.643504 -0.610845 -0.602002 -0.587956 -0.564727 -0.542918 -0.529169 -0.502501 -0.492201 -0.480094 -0.474073 -0.468083 -0.453494 -0.450426 -0.447107 -0.428201 -0.422754 -0.421433 -0.415728 -0.406700 -0.397212 -0.392396 -0.388890 -0.376933 -0.372153 -0.365364 -0.363534 -0.354018 -0.346960 -0.339279 -0.328248 -0.326408 -0.308132 -0.292068 -0.275202 -0.270355 -0.267519 -0.263541 -0.256525 -0.251812 -0.235463 -0.233847 -0.226844 -0.211040 -0.179634 -0.137195 -0.093154 -0.068547 -0.058294 -0.040317 -0.010154 0.032721 0.033683 0.051316 0.053085 0.079017 0.083720 0.095535 0.097846 0.109874 0.117083 0.118161 0.129124 0.132981 0.136964 0.146708 0.148580 0.153123 0.160516 0.165540 0.168435 0.176179 0.181378 0.183279 0.188313 0.193995 0.198928 0.205606 0.210592 0.220969 0.223810 0.227169 0.229591 0.236429 0.239650 0.251446 0.257582 0.267937 0.272969 0.276058 0.282252 0.286484 0.294972 0.300059 0.309708 0.313346 0.317450 0.319716 0.321928 0.325874 0.329637 0.339831 0.349150 0.350827 0.354682 0.361899 0.366168 0.372493 0.378315 0.380790 0.386723 0.391258 0.393183 0.399706 0.409174 0.416087 0.421680 0.431825 0.432640 0.443935 0.448084 0.462746 0.469367 0.474362 0.482924 0.490575 0.496849 0.509725 0.530799 0.542662 0.551874 0.564364 0.566205 0.580296 0.584688 0.595096 0.608084 0.613443 0.616199 0.621046 0.629784 0.634745 0.661174 0.674463 0.680313 0.702472 0.714130 0.730741 0.738065 0.753221 0.762217 0.775450 0.786720 0.805318 0.815903 0.837239 0.846959 0.854244 0.867953 0.871439 0.886445 0.899693 0.909876 0.933737 0.941104 0.950605 0.960514 0.971913 0.978868 0.999336 1.009857 1.018552 1.026216 1.037440 1.055593 1.089567 1.091850 1.115479 1.120276 1.127960 1.140126 1.166431 1.177229 1.190689 1.198926 1.220658 1.241986 1.260536 1.293113 1.300494 1.345229 1.404857 1.439777 1.462503 1.518589 1.599309 1.717313 1.744916 1.799839 22.240400 22.371266 22.487936 22.503853 22.523036 22.534783 22.555606 22.575880 22.595455 22.619521 22.647123 22.678253 22.686680 22.691284 22.751984 22.756177 22.784839 31.332972 31.569637 41.459377 41.539371 41.545304 41.571429 29.116421 29.116560 29.116873 29.117253 22.046968 22.044838 15.953486 15.955224 15.954230 15.955595 15.958283 15.953274 15.953139 15.953938 15.955288 15.955821 15.952370 15.953941 15.958357 15.953867 15.953598 15.954343 15.954132 2.494724 2.535270 2.822447 2.514194 1.839519 1.594171 1.638463 1.742645 1.755818 1.631760 1.693385 1.759780 1.677968 1.922653 1.719188 1.568233 1.595902 1.542521 1.770028 1.676020 1.833335 1.570451 1.456638 1.696381 1.715653 1.812856 1.825538 1.651456 1.606279 1.168009 1.487266 1.620809 1.290934 1.247196 1.294468 1.381641 1.167462 1.375225 1.305109 1.449647 1.124435 1.428418 1.425901 1.461467 1.385679 1.443674 2.098377 1.944612 1.627884 1.981142 1.570720 1.919111 1.845366 2.055997 2.263922 1.450045 1.975592 1.860901 2.514832 1.657782 1.504712 1.635590 1.607083 1.797765 1.936256 1.752971 2.093752 2.568132 1.938431 1.199085 1.640352 1.505316 1.692932 1.306759 1.263169 1.566096 1.660720 1.474181 1.502555 1.460941 1.636167 1.192853 1.976731 1.827578 1.519405 1.661736 1.281223 1.689007 1.428879 1.888563 2.047545 1.550856 1.193734 1.436295 1.435327 1.459637 1.427271 1.698059 1.920796 1.545809 1.454133 1.400326 1.464288 1.652932 1.702154 2.135858 1.684869 1.875727 1.659388 1.750700 1.930535 1.723984 1.663009 1.742880 1.636301 1.940052 1.778873 2.032014 1.629680 1.893379 1.817037 1.739788 1.889015 1.743659 2.046855 1.791680 1.599260 1.780515 2.096073 2.159408 2.037286 1.950193 2.086972 2.033844 1.959538 2.093156 2.183444 2.145592 2.045863 2.157645 2.235471 2.502447 1.920281 2.212320 2.135755 2.246326 2.060596 2.365466 2.981894 2.189648 2.607963 2.662137 2.424579 2.319726 2.420247 2.604977 2.479612 2.642441 2.388076 2.451019 2.285336 2.415533 2.282785 2.422020 2.262211 2.549126 2.528868 2.389958 2.634694 2.502180 2.624849 2.684340 2.550199 2.574113 2.937872 2.802240 2.842806 2.833563 2.781271 2.829395 2.839688 2.899569 2.856057 2.884429 2.779808 2.702770 2.500904 2.723714 2.830411 2.849404 2.745881 2.719738 2.649686 2.819764 2.961594 2.818796 2.805110 2.725771 2.877691 3.068659 2.805438 2.838938 2.947299 3.665229 2.931540 3.035909 3.088582 4.041859 4.875264 5.323425 5.365834 5.434707 57.411192 57.409012 57.407487 57.393769 57.402937 57.395081 57.402447 57.407985 57.410704 57.405907 57.398164 57.400443 57.393590 57.403077 57.393139 57.382332 57.381284 80.067469 80.068870 105.850539 105.839913 105.842597 105.840122 1.060204164524D+03 PT25385.400S Sat Sep 2 15:13:25 2017 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.274269 -0.258200 -0.201248 -0.183028 0.072488 0.030840 0.309104 -0.272260 0.006095 0.304444 0.183458 -0.303486 0.262353 -0.304054 -0.379251 -0.349567 0.173559 -0.357921 -0.383675 -0.230040 -0.206977 -0.538195 -0.533014 0.266186 0.252900 0.254458 0.256057 0.264179 0.288223 0.246471 0.245699 0.236413 0.224167 0.222530 0.237056 0.231473 0.207032 0.00000 -14.00673 -9.97923 -9.97353 -9.96283 -9.96145 -9.95980 -9.95263 -9.95179 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85938 0.94292 0.90184 1.04602 1.08310 1.30436 0.22606 0.30239 0.47236 1.13231 0.85943 0.94141 0.90324 1.20075 1.04231 1.18820 0.34803 0.25322 0.41633 1.13277 0.85882 0.99153 0.93145 1.03790 0.95912 1.28591 0.30549 0.27240 0.42636 1.13278 0.85879 0.99289 0.93753 0.96630 1.20363 1.11004 0.25274 0.39840 0.33113 1.15970 0.83028 0.87897 0.77175 0.95120 1.12866 0.85801 -0.04743 0.25059 0.29434 1.15967 0.83048 0.89239 0.66375 0.94962 0.96620 0.99008 0.15167 0.19706 0.20558 1.17429 0.81382 0.75205 0.45375 0.91143 0.91366 0.80292 -0.17440 -0.17001 0.21153 1.17433 0.81379 0.75860 0.41940 0.86578 0.91508 0.80901 0.11341 0.09821 0.22164 1.17437 0.81389 0.76476 0.41262 0.89231 0.89733 0.78405 -0.08860 0.01818 0.23014 1.17436 0.81374 0.75690 0.46023 0.90909 0.82462 0.86327 -0.14163 0.07774 0.00631 1.17440 0.81385 0.76978 0.34655 0.93238 0.78668 0.82458 -0.06086 0.03061 0.19750 1.17439 0.81398 0.75663 0.55189 0.92942 0.94761 0.73123 0.01293 0.15903 0.21793 1.17441 0.81389 0.76639 0.33277 0.93580 0.78622 0.81795 -0.06720 0.03286 0.18782 1.17435 0.81400 0.75302 0.52867 0.93900 0.91468 0.77007 0.06382 0.10168 0.23094 1.17430 0.81411 0.74458 0.54049 0.93774 0.89980 0.80357 0.14674 0.02875 0.27853 1.17436 0.81403 0.74939 0.57724 0.92062 0.92479 0.77615 0.09200 0.09392 0.24714 1.17437 0.81380 0.76069 0.41928 0.95193 0.82690 0.79486 -0.12522 0.13556 0.03298 1.17440 0.81395 0.75583 0.57304 0.94643 0.80722 0.85316 0.09589 0.16655 0.16787 1.17438 0.81400 0.75504 0.56574 0.92058 0.82484 0.86869 0.11438 0.17128 0.14823 1.17443 0.81409 0.75798 0.53881 0.91596 0.82222 0.86042 -0.02256 0.19761 0.17318 1.17441 0.81414 0.75599 0.53817 0.94481 0.81613 0.84510 0.11596 0.13201 0.08038 1.17435 0.81431 0.74858 0.68751 0.69955 0.96805 0.96684 0.06006 0.22500 0.18704 1.17438 0.81430 0.74866 0.69368 0.84516 0.90843 0.87209 0.13900 0.17029 0.15615 0.51126 0.20823 0.51542 0.23593 0.51497 0.24109 0.51109 0.23592 0.50964 0.21140 0.50786 0.21627 0.51432 0.24583 0.51394 0.24291 0.51269 0.24108 0.51133 0.26424 0.51140 0.26531 0.50668 0.22069 0.51446 0.26120 0.51284 0.27632 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270741 -0.285237 -0.201746 -0.184240 -0.076086 -0.006508 0.310969 -0.189243 0.100956 0.255368 0.184543 -0.295026 0.219102 -0.290238 -0.368602 -0.369638 0.214857 -0.354327 -0.357153 -0.232149 -0.217085 -0.531296 -0.522142 0.280508 0.248654 0.243934 0.252992 0.278953 0.275869 0.239847 0.243149 0.246229 0.224427 0.223289 0.272634 0.224336 0.210843 0.00000 7.33232720e-01 -2.77204258e-01 9.35936719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8637 -0.7046 2.3789 3.1031 -96.5591 -129.4294 -141.3680 19.5217 -15.5467 5.2276 25.8931 -6.9773 -18.9158 19.5217 -15.5467 5.2276 99.8926 -49.4157 72.8779 43.6268 -3.3498 44.1410 12.6148 -36.0578 16.8014 -5.3143 -6325.0508 -2186.5546 -887.1454 440.5926 -226.1831 115.0655 366.8547 -60.7488 355.0385 -1676.6469 -1499.4263 -561.0873 96.8234 -102.7272 81.7460 0 -1065.1523873 5.108E-9 1.007E-5 19.2508575,-5.1874216,-14.0634359,14.5139267,-11.5585712,3.8866238 C01 [X(C17H14N2O4)] 0.7332327 -0.2772043 0.9359367 @ 0.000002126 -0.000001295 -0.000018834 -0.000017377 -0.000006081 -0.000003892 0.000008698 -0.000013233 0.000008307 0.000001396 0.000005626 0.000010196 -0.000018575 -0.000004219 -0.000004968 -0.000012891 0.000001892 -0.000011558 -0.000017716 -0.000016736 0.000005226 0.000031698 0.000017683 -0.000002773 0.000006316 -0.000030294 0.000008789 -0.000001804 0.000020105 -0.000018465 -0.000001684 -0.000012842 0.000021828 -0.000008868 0.000003414 -0.000001430 0.000011289 0.000008475 -0.000004179 0.000007401 0.000015079 -0.000001916 0.000004175 0.000018271 -0.000007778 -0.000010548 -0.000010793 -0.000003028 0.000008298 -0.000001888 0.000007848 -0.000000608 0.000001073 0.000006750 -0.000003953 0.000000324 0.000009224 0.000004786 0.000001500 0.000005905 0.000001251 0.000007640 -0.000003569 0.000013483 -0.000004317 -0.000009786 -0.000023155 0.000000224 0.000040802 0.000003970 -0.000001529 -0.000002663 -0.000001605 -0.000004895 -0.000001553 -0.000001543 -0.000000852 -0.000006915 0.000000265 -0.000001100 -0.000000344 -0.000001296 0.000001212 0.000003919 0.000000621 0.000003470 0.000000513 -0.000000727 0.000003802 0.000001234 0.000001370 0.000003311 0.000005233 0.000001255 -0.000002014 -0.000001537 -0.000001324 0.000000224 -0.000004770 -0.000007141 -0.000007921 -0.000000032 0.000008469 0.000008537 -0.000011608 0.000010789 -0.000003310 -0.000004464 0.000003159 0.000001458 -0.000009713 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000151853 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3472.inp" -scrdir="/scratch/" chk=000151853-Freq.chk nprocshared=8 mem=21GB #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 000151853 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000030 0.025193 0.008536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.406052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.7371605398 258 608 258 81 81 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 37 37 37 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 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666598 0.000000 7.901622 8.296157 0.000000 6.378542 6.469339 2.281791 0.000000 4.866597 2.919955 5.486979 3.891303 0.000000 7.082893 7.020720 1.293943 1.290409 4.255462 0.000000 2.396014 3.809083 6.374019 4.703465 2.471059 5.335392 0.000000 3.739664 2.517269 6.420451 4.655010 1.382778 5.230960 1.450304 0.000000 5.032319 4.271676 4.248618 2.938381 1.351929 3.088376 2.805954 2.362743 0.000000 6.504542 5.112671 3.634350 2.925447 2.411428 2.542026 4.299311 3.700408 1.496573 0.000000 1.403456 4.264670 7.667503 5.957700 3.772092 6.678698 1.437396 2.501021 4.241956 5.733205 0.000000 2.796511 4.978849 5.278277 3.910372 2.835150 4.402689 1.429817 2.463715 2.437349 3.821651 2.511972 0.000000 4.268772 1.401443 7.756471 5.887113 2.447687 6.524739 2.495102 1.447531 3.684500 4.854859 2.868304 3.785546 0.000000 4.188548 5.170204 4.077660 2.930611 2.441388 3.159147 2.444708 2.800320 1.435137 2.563603 3.773611 1.392294 4.247804 0.000000 2.488109 3.714174 8.774330 6.929457 4.243911 7.693542 2.456992 2.861956 5.055917 6.494160 1.400675 3.779009 2.471752 4.900677 0.000000 3.767264 2.382919 8.796185 6.881634 3.712922 7.610375 2.828588 2.454347 4.816639 6.111856 2.445736 4.257509 1.399586 5.072963 1.424351 0.000000 7.333149 6.409556 2.380070 2.386880 3.687635 1.486314 5.303641 4.902994 2.597429 1.422880 6.731340 4.557942 6.117451 3.189819 7.617165 7.338890 0.000000 7.346045 5.009434 4.778774 4.280501 2.863912 3.803095 5.061354 4.194892 2.496769 1.420473 6.434995 4.831737 5.076188 3.711545 6.996942 6.403290 2.418233 0.000000 8.705935 7.409313 2.793655 3.545543 4.863102 2.453880 6.654990 6.159554 3.886578 2.486108 8.089304 5.920351 7.290309 4.536694 8.934426 8.570166 1.413232 2.817718 0.000000 8.716395 6.210552 5.008643 5.017790 4.254453 4.278617 6.457338 5.597787 3.811470 2.472667 7.838578 6.134547 6.421601 4.919495 8.401050 7.767050 2.799397 1.409822 2.438215 0.000000 9.325517 7.325005 4.191202 4.729899 5.091482 3.757141 7.149901 6.451433 4.361493 2.870410 8.576753 6.597824 7.421859 5.257022 9.281966 8.758990 2.436665 2.449571 1.407715 1.415453 0.000000 1.464697 6.515389 9.314014 7.764799 6.184540 8.517800 3.739432 4.950053 6.463981 7.945210 2.450521 4.260991 5.167340 5.653021 2.885796 4.309465 8.794280 8.736867 10.168915 10.118594 10.770899 0.000000 6.573068 1.481083 7.834263 5.975423 3.008280 6.542096 4.510616 3.125285 4.252064 4.789392 5.209095 5.463049 2.477246 5.367290 4.842716 3.595850 5.930758 4.673928 6.818257 5.725604 6.731189 7.533579 0.000000 2.436294 5.940000 5.610153 4.449505 3.927948 4.931716 2.177189 3.454734 3.442128 4.726852 2.735992 1.092963 4.666426 2.170595 4.127914 4.898772 5.286390 5.787927 6.623475 7.035554 7.396612 3.821986 6.491687 0.000000 4.843781 6.233071 3.345575 2.780094 3.420788 2.712613 3.440606 3.892970 2.201739 2.801796 4.668770 2.161934 5.340411 1.093262 5.884683 6.145732 2.969663 4.028973 4.214002 5.026043 5.101278 6.284136 6.352782 2.512308 0.000000 2.783470 4.555469 9.763144 7.914656 5.336441 8.713415 3.459239 3.954802 6.132644 7.579919 2.179209 4.684654 3.443756 5.892247 1.093448 2.173312 8.688027 8.077302 10.014535 9.479413 10.370125 2.586230 5.724561 4.857858 6.831459 0.000000 4.668462 2.552217 9.788915 7.833836 4.583270 8.575979 3.922761 3.436721 5.777393 6.991462 3.436516 5.351492 2.139992 6.135801 2.188985 1.094198 8.248220 7.152715 9.430040 8.468726 9.529072 4.970055 3.781110 5.979508 7.215981 2.500133 0.000000 7.036536 4.214497 5.732592 4.974006 2.532422 4.684352 4.741617 3.724192 2.642613 2.153897 6.013040 4.785585 4.395837 3.908031 6.408251 5.705474 3.403330 1.094167 3.911757 2.184444 3.446893 8.354869 4.068862 5.790728 4.446273 7.463193 6.376481 0.000000 9.383330 8.395985 2.463577 3.785762 5.806152 2.613471 7.446835 7.058371 4.757327 3.460254 8.865751 6.598050 8.230530 5.219670 9.778952 9.483020 2.164419 3.910570 1.093383 3.441962 2.188988 10.844951 7.752158 7.196413 4.731732 10.846996 10.366189 5.004450 0.000000 9.423881 6.455756 6.081243 6.084727 4.902323 5.372676 7.152936 6.191510 4.667012 3.456976 8.478602 6.959012 6.843461 5.823597 8.920913 8.181469 3.894365 2.171472 3.432351 1.095055 2.181059 10.784588 5.994446 7.883028 5.995898 9.977766 8.786902 2.514819 4.354430 0.000000 10.407383 8.277780 4.853058 5.655277 6.159551 4.622663 8.240206 7.524538 5.455276 3.964886 9.664916 7.673604 8.453491 6.323975 10.357175 9.802518 3.430097 3.444142 2.171771 2.186198 1.094490 11.853141 7.630495 8.447746 6.104721 11.444754 10.543114 4.357533 2.527184 2.521964 0.000000 2.049288 7.521715 9.467282 8.082221 6.915075 8.798179 4.444929 5.772730 7.014723 8.459910 3.328156 4.659919 6.149340 6.026307 3.957377 5.375430 9.190235 9.335823 10.555538 10.685293 11.241405 1.099638 8.493099 3.982075 6.493630 3.680163 6.066131 9.037857 11.157937 11.399213 12.311468 0.000000 2.130958 6.502754 9.698432 7.973247 6.462625 8.853714 4.105866 5.176150 6.857622 8.351061 2.769866 4.784403 5.209047 6.153891 2.873634 4.230177 9.190612 9.165033 10.588736 10.563043 11.214705 1.107162 7.446485 4.452898 6.845767 2.384909 4.759715 8.778611 11.254846 11.237184 12.307096 1.805267 0.000000 2.131520 6.487236 9.982612 8.471543 6.446272 9.146987 4.107329 5.175145 6.837832 8.303997 2.772234 4.773564 5.215504 6.134772 2.870625 4.234008 9.268218 8.945089 10.606742 10.324186 11.086785 1.107314 7.661547 4.438565 6.816518 2.376060 4.763444 8.449022 11.351006 10.899599 12.157664 1.805491 1.810177 0.000000 6.564831 2.132993 6.840124 5.102392 2.318815 5.556189 4.303008 2.901341 3.410291 3.756436 5.268474 5.004895 2.786523 4.659187 5.188999 4.107800 4.867544 3.650881 5.720179 4.694310 5.648554 7.685039 1.100821 6.077573 5.566123 6.176014 4.524049 3.175059 6.658146 5.050517 6.562754 8.566610 7.704319 7.883518 0.000000 7.560004 2.057424 8.639839 6.884597 3.918840 7.360556 5.525354 4.116178 5.137468 5.483560 6.174104 6.487495 3.342606 6.335652 5.683980 4.340848 6.618489 5.118169 7.348215 5.995448 7.075972 8.464262 1.100936 7.527099 7.296797 6.494432 4.306253 4.440397 8.299295 6.078135 7.879711 9.454023 8.368336 8.507486 1.817641 0.000000 6.556703 2.131372 7.977841 5.944892 3.514544 6.694288 4.668264 3.449334 4.673172 5.304269 5.242596 5.641720 2.787112 5.650945 4.837348 3.675602 6.305792 5.417050 7.262379 6.474581 7.338477 7.444416 1.107353 6.606600 6.628860 5.648155 3.814455 4.952418 8.110957 6.843113 8.249393 8.397052 7.208290 7.679103 1.812763 1.806755 0.000000 C17H14N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,18,19,12,14,15,16,10,7,9,17,11,13,8,5,6,3,4,1,2/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:37OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s5;s9;s1s7;s7;s2s8;s9s12;s11;s13s15;s6s10;s10;s17;s18;s19s20;s1;s2;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4359519 0.1580928 0.1265152 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= 72156 LenC2= 11809 LenP2D= 37526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.73177818054 -1064.80820902923 -0.076430848690 -1061.35951010138 3.448698927854 -1064.85198153521 -3.492471433830 -1063.47159098320 1.380390552006 -1065.10647572806 -1.634884744861 -1065.08188969537 0.024586032689 -1065.02705793028 0.054831765091 -1065.14733113872 -0.120273208443 -1065.15200825498 -0.004677116254 -1065.15222714292 -0.000218887938 -1065.15226670133 -0.000039558415 -1065.15226874805 -0.000002046715 -1065.15239696799 -0.000128219944 -1065.15239629634 0.000000671650 -1065.15239691544 -0.000000619098 -1065.15239729351 -0.000000378076 -1065.15239745105 -0.000000157533 -1065.15239746676 -0.000000015711 -1065.15239746751 -0.000000000747 -1065.15239746755 -0.000000000044 -1065.15239746757 -0.000000000018 -1065.15239747 22 1.060204086999e+03 -6.115644501430e+03 2.175550856424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 2818572288 MDV= 2260185771 LenX= 2260185771 LenY= 2260118766 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862136. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.29D+03 1.80D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.38D+02 8.31D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.66D+00 9.65D-02. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.27D-03 2.14D-03. 94 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.40D-07 4.47D-05. 20 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.10D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.81D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.881 -1.794 238.137 14.385 -5.228 120.612 728.536 50.032 542.262 52.909 -15.266 220.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861S Sat Sep 2 15:19:40 2017 -18.80342 -18.80258 -18.80137 -18.77633 -14.21111 -14.00673 -9.97924 -9.97353 -9.96282 -9.96145 -9.95980 -9.95263 -9.95179 -9.93895 -9.93484 -9.93449 -9.93057 -9.92947 -9.92920 -9.92499 -9.92121 -9.91737 -9.91232 -1.11024 -0.97923 -0.95444 -0.95060 -0.87813 -0.81889 -0.77975 -0.74307 -0.73802 -0.72467 -0.69102 -0.68374 -0.65257 -0.64350 -0.61084 -0.60200 -0.58796 -0.56473 -0.54292 -0.52917 -0.50250 -0.49220 -0.48009 -0.47407 -0.46808 -0.45349 -0.45043 -0.44711 -0.42820 -0.42275 -0.42143 -0.41573 -0.40670 -0.39721 -0.39239 -0.38889 -0.37693 -0.37215 -0.36536 -0.36353 -0.35402 -0.34696 -0.33928 -0.32825 -0.32641 -0.30813 -0.29207 -0.27520 -0.27035 -0.26752 -0.26354 -0.25653 -0.25181 -0.23546 -0.23385 -0.22685 -0.21104 -0.17963 -0.13720 -0.09315 -0.06854 -0.05830 -0.04032 -0.01015 0.03272 0.03368 0.05132 0.05308 0.07902 0.08372 0.09554 0.09785 0.10987 0.11708 0.11816 0.12913 0.13298 0.13696 0.14671 0.14858 0.15312 0.16052 0.16554 0.16843 0.17619 0.18139 0.18330 0.18832 0.19401 0.19892 0.20563 0.21060 0.22098 0.22382 0.22717 0.22959 0.23645 0.23967 0.25144 0.25758 0.26792 0.27298 0.27610 0.28225 0.28651 0.29497 0.30006 0.30972 0.31335 0.31747 0.31971 0.32192 0.32589 0.32963 0.33982 0.34912 0.35082 0.35467 0.36191 0.36617 0.37249 0.37832 0.38078 0.38671 0.39126 0.39316 0.39972 0.40916 0.41610 0.42169 0.43180 0.43263 0.44397 0.44806 0.46276 0.46936 0.47435 0.48290 0.49053 0.49685 0.50973 0.53079 0.54264 0.55186 0.56436 0.56620 0.58028 0.58468 0.59510 0.60808 0.61345 0.61620 0.62107 0.62979 0.63475 0.66116 0.67446 0.68032 0.70247 0.71415 0.73073 0.73806 0.75321 0.76222 0.77546 0.78672 0.80532 0.81590 0.83725 0.84695 0.85422 0.86795 0.87144 0.88646 0.89971 0.90987 0.93373 0.94110 0.95058 0.96051 0.97190 0.97886 0.99933 1.00983 1.01852 1.02622 1.03744 1.05559 1.08957 1.09187 1.11547 1.12029 1.12797 1.14012 1.16643 1.17725 1.19070 1.19893 1.22060 1.24198 1.26053 1.29310 1.30051 1.34521 1.40485 1.43977 1.46250 1.51859 1.59928 1.71730 1.74491 1.79983 22.24040 22.37126 22.48794 22.50385 22.52304 22.53479 22.55560 22.57588 22.59545 22.61952 22.64712 22.67826 22.68668 22.69128 22.75199 22.75617 22.78484 31.33297 31.56964 41.45938 41.53937 41.54530 41.57143 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270753 -0.285248 -0.201732 -0.184205 -0.076283 -0.006524 0.310774 -0.188979 0.101048 0.255217 0.184540 -0.295007 0.219110 -0.290199 -0.368604 -0.369670 0.214824 -0.354278 -0.357037 -0.232119 -0.217094 -0.531291 -0.522067 0.280501 0.248652 0.243926 0.253003 0.278970 0.275845 0.239838 0.243155 0.246228 0.224422 0.223289 0.272609 0.224324 0.210815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.270753 -0.285248 -0.201732 -0.184205 -0.076283 -0.006524 0.310774 -0.188979 0.101048 0.255217 0.184540 -0.014505 0.219110 -0.041548 -0.124678 -0.116666 0.214824 -0.075308 -0.081193 0.007719 0.026061 0.162648 0.185682 0.00000 7.34847598e-01 5.96210072e-01 -7.71382214e-01 3.68881301e+02 -1.79384174e+00 2.38136523e+02 1.43849560e+01 -5.22762530e+00 1.20611756e+02 -5.6223 -3.6976 -0.0008 -0.0005 0.0004 4.4245 26.3549 39.3026 49.9894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2962 39.2822 49.9785 59.9392 78.9125 84.5571 105.8460 124.8196 140.6922 155.6838 164.5655 177.3107 188.6959 230.1351 243.5973 257.9776 279.5642 312.9490 339.0339 372.4323 387.5108 413.3173 427.9307 429.6495 449.3057 485.3334 514.4267 543.1390 560.4562 577.5461 609.2135 630.8848 642.3409 667.7566 678.1910 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