Gaussian 09 GINC-KIMIK2020 CBGUSER 000048556 EM64L-G09RevD.01 12-May-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 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13584.inp" -scrdir="/scratch/" chk=000048556.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048556 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 16 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 16 16 16 17 17 9 31 11 12 15 11 15 25 12 15 26 8 10 11 12 9 18 19 13 20 14 21 22 16 23 24 17 27 28 29 30 32 33 1.4254 0.9723 1.2308 1.2307 1.2321 1.3869 1.3897 1.0163 1.3869 1.3897 1.0162 1.5356 1.5392 1.5254 1.5255 1.5284 1.0935 1.0987 1.5327 1.0948 1.4925 1.0979 1.0984 1.5232 1.0969 1.0973 1.3377 1.0863 1.0952 1.0936 1.0945 1.0845 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 15 12 12 15 8 8 8 10 10 11 7 7 7 9 9 18 1 1 1 8 8 13 7 7 7 14 14 21 2 2 5 3 3 6 9 9 9 16 16 23 10 10 17 4 4 5 13 13 13 28 28 29 14 14 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 15 25 25 15 26 26 10 11 12 11 12 12 9 18 19 18 19 19 8 13 20 13 20 20 14 21 22 21 22 22 5 7 7 6 7 7 16 23 24 23 24 24 17 27 27 5 6 6 28 29 30 29 30 30 32 33 33 107.6149 126.9247 116.5344 116.3223 126.9234 116.5362 116.3236 109.2938 109.5264 109.5208 107.0231 107.0206 114.3127 112.4026 110.355 109.5703 108.1192 109.2721 106.9612 110.0529 108.4541 107.4652 110.252 111.3364 109.1939 110.7762 110.8481 110.1925 108.2802 110.732 105.8901 122.3126 122.8774 114.7108 122.3015 122.8842 114.7145 112.334 110.5796 108.8614 110.1252 109.0728 105.6274 123.6879 118.7257 117.4416 122.4221 122.4171 115.1144 109.6642 111.9514 111.3869 106.9079 107.8431 108.9049 120.4351 121.5901 117.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 31 31 15 15 25 25 11 11 25 25 15 15 26 26 12 12 26 26 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 20 20 20 7 7 21 21 22 22 9 9 9 23 23 23 24 24 24 10 10 27 27 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 8 13 20 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 14 21 22 14 21 22 14 21 22 2 5 2 5 2 5 3 6 3 6 3 6 1 13 20 1 13 20 1 13 20 16 23 24 16 23 24 16 23 24 17 27 17 27 17 27 28 29 30 28 29 30 28 29 30 32 33 32 33 -179.1645 60.1535 -57.7727 -169.2348 14.2913 5.1617 -171.3122 179.7317 2.1563 5.3248 -172.2506 169.2866 -14.2497 -5.1339 171.3298 -179.7548 -2.1794 -5.324 172.2515 178.6736 57.8951 -59.6291 61.7209 -59.0576 -176.5818 -64.3799 174.8415 57.3174 -55.4886 -175.7181 67.3956 63.0362 -57.1933 -174.0796 -174.0053 65.7652 -51.1211 30.9303 -152.6182 -87.4432 89.0083 154.2467 -29.3017 -30.9563 152.6031 87.4128 -89.0279 -154.2757 29.2837 59.3365 178.9308 -59.7143 -178.6075 -59.0132 62.3417 -62.5305 57.0638 178.4187 -177.7897 58.7346 -56.8815 61.6517 -61.824 -177.4401 -60.9698 175.5545 59.9384 119.0536 -65.4392 -119.1974 56.3099 -3.5175 171.9898 168.7689 -72.7407 49.4678 -67.5017 50.9887 173.1972 47.9824 166.4728 -71.3187 177.8343 -2.365 2.2735 -177.9258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8411 LenP2D= 28022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.54D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00287 0.00334 0.00342 0.00413 0.00509 0.00852 0.01231 0.01522 0.01709 0.01739 0.01854 0.01864 0.02582 0.02913 0.02921 0.03163 0.03518 0.03644 0.04020 0.04254 0.04577 0.04867 0.04935 0.05066 0.05465 0.05540 0.05592 0.05782 0.06165 0.07656 0.08273 0.08343 0.08419 0.09437 0.12246 0.12434 0.13087 0.14317 0.15639 0.15837 0.15893 0.15991 0.15994 0.16001 0.16007 0.16080 0.16305 0.16972 0.17655 0.19175 0.21998 0.22041 0.22847 0.23250 0.23900 0.24655 0.24785 0.25366 0.26048 0.27853 0.29193 0.29409 0.29572 0.30287 0.31083 0.33443 0.33854 0.33887 0.33900 0.33924 0.34031 0.34224 0.34251 0.34363 0.34455 0.34658 0.35367 0.35428 0.35462 0.36239 0.40353 0.44252 0.44904 0.44955 0.44987 0.46001 0.47791 0.52880 0.57940 0.85852 0.89914 0.90582 RFO step: Lambda=-1.63111552D-07. 1 2 0.00102117 0.00000100 0.00000083 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.80965 1.87012 2.38243 2.37527 2.37561 2.65760 2.65645 1.93717 2.65640 2.64845 1.93652 2.93965 3.01079 2.89703 2.91460 2.91305 2.08345 2.08987 2.91231 2.09913 2.86070 2.09800 2.08934 2.92037 2.09204 2.09895 2.56374 2.07560 2.08709 2.08749 2.09063 2.07061 2.07416 1.91107 2.22027 2.03814 2.01586 2.22218 2.03808 2.01895 1.91976 1.92961 1.90562 1.88677 1.82506 1.99365 1.98134 1.89882 1.86374 1.90388 1.92296 1.89084 1.84156 1.93670 1.89232 1.97452 1.90483 1.91128 2.00578 1.88407 1.86142 1.91411 1.92227 1.87086 2.08942 2.14741 2.04466 2.09452 2.13817 2.04637 1.97337 1.89657 1.89619 1.92809 1.89975 1.86662 2.15876 2.03688 2.08737 2.13993 2.14650 1.99675 1.93300 1.94704 1.94077 1.87791 1.88067 1.88167 2.11872 2.12625 2.03820 3.09687 0.95213 -1.14753 -2.97532 0.22695 0.01586 -3.06506 3.05438 -0.09026 0.06155 -3.08309 3.07539 -0.16119 0.03430 3.08091 -3.08955 0.05510 -0.04752 3.09713 2.88922 0.76593 -1.27137 0.80675 -1.31654 2.92935 -1.40073 2.75917 0.72187 -1.00578 3.13535 1.12981 1.10266 -1.03940 -3.04495 -3.04991 1.09123 -0.91432 0.74594 -2.45852 -1.35634 1.72238 2.90345 -0.30101 -0.79653 2.44261 1.25731 -1.78674 -2.96690 0.27224 0.61906 2.73947 -1.41122 2.73952 -1.42325 0.70925 -1.47015 0.65026 2.78276 -3.10542 1.03048 -0.99450 1.11184 -1.03545 -3.06043 -1.01706 3.11884 1.09386 2.20483 -0.95752 -1.95251 1.16832 0.10240 -3.05995 3.07878 -1.11314 0.98818 -1.07469 1.01658 3.11790 0.96988 3.06115 -1.12072 3.10316 -0.03107 -0.01710 3.13185 -0.00001 -0.00003 0.00010 0.00003 0.00006 -0.00004 0.00005 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00004 0.00004 0.00008 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00006 0.00001 0.00000 -0.00007 -0.00001 0.00015 0.00005 -0.00004 0.00010 0.00011 -0.00006 0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00002 0.00001 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-0.00093 0.00004 0.00006 0.00005 -0.00003 -0.00002 -0.00003 0.00007 0.00009 0.00008 0.00032 0.00027 0.00016 0.00011 0.00023 0.00018 -0.00060 -0.00056 -0.00059 -0.00059 -0.00055 -0.00058 -0.00060 -0.00056 -0.00059 -0.00005 -0.00004 0.00000 0.00001 -0.00012 -0.00005 0.00008 0.00000 0.00004 -0.00008 0.00007 -0.00001 0.00008 -0.00009 0.00002 -0.00012 0.00014 -0.00006 0.00008 0.00018 0.00005 -0.00001 0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00006 0.00002 0.00002 0.00003 0.00009 0.00001 -0.00002 0.00003 -0.00021 0.00021 0.00006 -0.00024 0.00000 0.00025 -0.00007 0.00002 -0.00014 -0.00023 0.00016 -0.00005 0.00027 0.00000 0.00011 0.00009 -0.00003 -0.00010 -0.00004 -0.00003 0.00005 0.00001 -0.00003 0.00008 -0.00009 -0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00010 -0.00003 -0.00032 0.00001 0.00013 -0.00004 0.00015 0.00009 -0.00007 0.00002 0.00006 -0.00007 0.00011 -0.00003 0.00013 -0.00007 -0.00004 0.00004 -0.00006 0.00000 -0.00001 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-0.00090 -0.00038 -0.00011 -0.00031 -0.00059 -0.00032 -0.00052 -0.00036 -0.00008 -0.00028 0.00164 0.00165 0.00160 0.00161 0.00162 0.00162 -0.00193 -0.00180 -0.00191 -0.00216 -0.00203 -0.00213 -0.00199 -0.00187 -0.00197 -0.00002 -0.00013 -0.00003 -0.00013 2.80957 1.87003 2.38254 2.37528 2.37567 2.65751 2.65657 1.93717 2.65649 2.64829 1.93653 2.93968 3.01097 2.89693 2.91478 2.91334 2.08344 2.08990 2.91241 2.09914 2.86076 2.09803 2.08935 2.92039 2.09206 2.09897 2.56380 2.07560 2.08711 2.08754 2.09071 2.07064 2.07419 1.91127 2.22041 2.03813 2.01586 2.22222 2.03776 2.01925 1.91979 1.92947 1.90562 1.88697 1.82498 1.99365 1.98138 1.89857 1.86391 1.90372 1.92325 1.89076 1.84172 1.93684 1.89232 1.97439 1.90478 1.91117 2.00579 1.88397 1.86146 1.91421 1.92223 1.87084 2.08938 2.14741 2.04467 2.09447 2.13825 2.04635 1.97301 1.89663 1.89634 1.92803 1.89992 1.86670 2.15866 2.03689 2.08746 2.13980 2.14668 1.99670 1.93324 1.94697 1.94070 1.87792 1.88055 1.88166 2.11872 2.12629 2.03816 3.09501 0.95023 -1.14938 -2.97657 0.22601 0.01568 -3.06492 3.05449 -0.08908 0.06061 -3.08297 3.07575 -0.16078 0.03441 3.08106 -3.08937 0.05421 -0.04712 3.09647 2.88886 0.76593 -1.27123 0.80622 -1.31671 2.92932 -1.40116 2.75910 0.72194 -1.00518 3.13589 1.13039 1.10322 -1.03889 -3.04439 -3.04927 1.09180 -0.91371 0.74672 -2.45806 -1.35564 1.72276 2.90411 -0.30067 -0.79677 2.44233 1.25706 -1.78703 -2.96695 0.27215 0.61866 2.73927 -1.41168 2.73871 -1.42386 0.70837 -1.47099 0.64963 2.78186 -3.10580 1.03038 -0.99481 1.11125 -1.03576 -3.06095 -1.01741 3.11876 1.09358 2.20648 -0.95587 -1.95091 1.16993 0.10401 -3.05833 3.07684 -1.11494 0.98627 -1.07684 1.01456 3.11577 0.96788 3.05928 -1.12269 3.10314 -0.03120 -0.01713 3.13172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.005080 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.069239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 16 16 16 17 17 9 31 11 12 15 11 15 25 12 15 26 8 10 11 12 9 18 19 13 20 14 21 22 16 23 24 17 27 28 29 30 32 33 1.4868 0.9896 1.2607 1.2569 1.2571 1.4063 1.4057 1.0251 1.4057 1.4015 1.0248 1.5556 1.5932 1.533 1.5423 1.5415 1.1025 1.1059 1.5411 1.1108 1.5138 1.1102 1.1056 1.5454 1.1071 1.1107 1.3567 1.0984 1.1044 1.1047 1.1063 1.0957 1.0976 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 11 15 12 12 15 8 8 8 10 10 11 7 7 7 9 9 18 1 1 1 8 8 13 7 7 7 14 14 21 2 2 5 3 3 6 9 9 9 16 16 23 10 10 17 4 4 5 13 13 13 28 28 29 14 14 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 15 25 25 15 26 26 10 11 12 11 12 12 9 18 19 18 19 19 8 13 20 13 20 20 14 21 22 21 22 22 5 7 7 6 7 7 16 23 24 23 24 24 17 27 27 5 6 6 28 29 30 29 30 30 32 33 33 109.4961 127.2122 116.777 115.5001 127.3215 116.7733 115.6771 109.9941 110.5587 109.184 108.1041 104.568 114.2275 113.5225 108.7946 106.7846 109.0843 110.1777 108.337 105.5138 110.9646 108.4217 113.1314 109.1389 109.508 114.9228 107.9491 106.6515 109.6706 110.1382 107.1922 119.7147 123.0377 117.1503 120.0073 122.5084 117.2483 113.0658 108.6657 108.6439 110.4715 108.8475 106.9494 123.6876 116.7044 119.5974 122.6091 122.9855 114.4052 110.7525 111.5572 111.1977 107.5963 107.7542 107.8117 121.3938 121.8249 116.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 31 31 31 15 15 25 25 11 11 25 25 15 15 26 26 12 12 26 26 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 20 20 20 7 7 21 21 22 22 9 9 9 23 23 23 24 24 24 10 10 27 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 8 13 20 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 14 21 22 14 21 22 14 21 22 2 5 2 5 2 5 3 6 3 6 3 6 1 13 20 1 13 20 1 13 20 16 23 24 16 23 24 16 23 24 17 27 17 27 17 27 28 29 30 28 29 30 28 29 30 32 33 32 177.4377 54.5528 -65.7486 -170.4736 13.0031 0.9085 -175.6149 175.003 -5.1715 3.5265 -176.648 176.207 -9.2354 1.9654 176.523 -177.0184 3.1568 -2.7225 177.4527 165.5399 43.8844 -72.8441 46.2236 -75.432 167.8396 -80.2557 158.0888 41.3603 -57.6268 179.6426 64.7331 63.1776 -59.553 -174.4625 -174.7467 62.5226 -52.3869 42.7395 -140.8626 -77.7126 98.6854 166.3554 -17.2466 -45.6378 139.9512 72.0383 -102.3726 -169.9908 15.5982 35.4692 156.9599 -80.8568 156.963 -81.5463 40.637 -84.2333 37.2574 159.4407 -177.9272 59.0422 -56.9806 63.7038 -59.3268 -175.3497 -58.273 178.6964 62.6735 126.3276 -54.8619 -111.8706 66.9399 5.867 -175.3225 176.4009 -63.778 56.6184 -61.5751 58.246 178.6424 55.5699 175.3909 -64.2127 177.7981 -1.7802 -0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096723 0.000000 2.536495 4.695800 0.000000 5.338109 4.588793 4.588610 0.000000 4.215032 2.294130 4.034512 2.299024 0.000000 3.548739 4.034534 2.293942 2.298972 2.345665 0.000000 2.939730 2.424892 2.424914 4.115592 2.453405 2.453498 0.000000 2.421138 2.814866 2.814973 5.495273 3.711686 3.711633 1.535614 0.000000 1.425447 3.175913 3.224279 5.707335 4.043707 4.062450 2.546177 1.528385 0.000000 4.354682 3.176530 3.176264 4.663500 3.197086 3.197329 1.539187 2.507813 3.887280 0.000000 3.563226 1.230767 3.681203 3.596066 1.386874 2.817084 1.525443 2.500200 3.007481 2.463905 0.000000 2.654384 3.681166 1.230670 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6.249468 6.878233 4.633082 4.615266 5.883154 3.531690 5.083992 5.885361 6.659622 2.142400 7.132180 6.193745 1.095719 3.750357 4.918582 5.821129 4.122233 3.744300 6.986087 7.638120 6.739682 7.724529 2.470066 7.086090 5.351710 6.101994 7.735897 0.000000 6.380357 5.153994 4.966553 7.820372 6.097832 6.058839 4.044143 4.055200 5.538707 2.794527 5.004662 4.928951 6.215026 2.148428 6.652354 5.957929 1.097598 3.496341 3.967617 5.831168 3.479843 2.451791 6.246999 7.288365 6.819104 6.750526 3.115011 6.791255 5.013699 6.199962 7.314246 1.867908 0.000000 0.5481153 0.3917144 0.3105620 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8371 LenP2D= 27702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.608837572891 -837.229776062990 0.379061509901 -837.969663371189 -0.739887308198 -838.113263230257 -0.143599859068 -838.124293981025 -0.011030750769 -838.127557836482 -0.003263855456 -838.127869023253 -0.000311186771 -838.127905546367 -0.000036523114 -838.127910274653 -0.000004728285 -838.127966276795 -0.000056002143 -838.127965322886 0.000000953909 -838.127966599803 -0.000001276916 -838.127966576318 0.000000023485 -838.127966615783 -0.000000039465 -838.127966617482 -0.000000001699 -838.127966617519 -0.000000000036 -838.127966617531 -0.000000000012 -838.127966617553 -0.000000000022 -838.127966618 18 8.354049629420e+02 -4.604490450815e+03 1.608420035076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.53610053e-01 2.06369507e-01 -3.16598271e-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 8 8 8 8 7 7 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 0.022271279 -0.011781145 0.016486377 -0.018315732 0.011536828 -0.033835243 -0.000851791 -0.004169346 0.034174425 0.036216246 -0.006158348 -0.009006766 -0.000392255 0.004767830 -0.010132796 0.007455591 -0.003000581 0.002586222 -0.010305153 -0.011611903 -0.001683073 0.001476144 -0.009182017 -0.001760601 -0.023661135 0.009284100 0.000859331 0.006175684 0.013644892 0.002986579 0.008176935 -0.009618559 0.030418059 -0.007321416 0.009826719 -0.014443972 -0.001765993 0.003375061 -0.005309344 0.006493542 0.008648791 -0.000184847 -0.013935972 -0.000985258 0.008536190 -0.009401696 -0.001771921 -0.000768682 -0.009342305 0.007524619 0.003970052 0.001945407 0.003855394 -0.003536823 0.001087655 -0.001774300 0.004743946 -0.000948339 0.007129765 -0.012783537 0.008684348 -0.000682187 -0.000773390 -0.003971776 -0.002596439 0.003464703 0.001879458 0.000691945 0.007259467 -0.000513711 -0.007981370 -0.004335135 0.005311653 0.000381612 -0.006385943 0.005901783 -0.004003060 0.003011585 0.002647937 -0.002873281 -0.008360177 -0.007172288 -0.000423611 -0.002019621 0.000455348 0.006477179 0.001711005 0.002331885 0.002250684 -0.006459927 -0.002125878 -0.016762105 -0.004841039 -0.005106054 0.006090767 -0.001655736 -0.003379403 -0.000110757 0.008068709 0.036216246 0.010056494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.154795964524 -838.154812829651 -0.000016865128 -838.154812577297 0.000000252354 -838.154812934498 -0.000000357201 -838.154812960784 -0.000000026286 -838.154812966179 -0.000000005395 -838.154812966800 -0.000000000621 -838.154812966856 -0.000000000056 -838.154812966875 -0.000000000020 -838.154812967 9 8.342455204622e+02 -4.561638788022e+03 1.587745188584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.772812 -18.769536 -18.769060 -18.765197 -14.066702 -14.064688 -10.065362 -10.037323 -10.034830 -9.958940 -9.958325 -9.927538 -9.914965 -9.908179 -9.905488 -9.902388 -9.894066 -1.007164 -0.980574 -0.977352 -0.937149 -0.892239 -0.856225 -0.774096 -0.724960 -0.705775 -0.658512 -0.634433 -0.613841 -0.606754 -0.589789 -0.543387 -0.529251 -0.520664 -0.500877 -0.474230 -0.456631 -0.451259 -0.428627 -0.417246 -0.404465 -0.401349 -0.397190 -0.389738 -0.383553 -0.369753 -0.368877 -0.366200 -0.361179 -0.346287 -0.334202 -0.330664 -0.328486 -0.310935 -0.307988 -0.301564 -0.281728 -0.265026 -0.259822 -0.257724 -0.246791 -0.237368 -0.229103 -0.220012 -0.089347 -0.054717 -0.035704 0.002088 0.029253 0.049024 0.068981 0.072633 0.091088 0.098236 0.103553 0.108038 0.112353 0.122174 0.126346 0.128055 0.132941 0.139654 0.149090 0.152173 0.158253 0.160119 0.165598 0.169419 0.176284 0.181201 0.189923 0.197277 0.208290 0.218204 0.232341 0.241399 0.249423 0.251437 0.268581 0.274973 0.281110 0.287632 0.290369 0.299244 0.299856 0.307205 0.313580 0.321905 0.329482 0.337048 0.350040 0.355284 0.370620 0.384642 0.391674 0.404561 0.412435 0.422203 0.426018 0.434320 0.447761 0.458586 0.461660 0.482152 0.490236 0.495656 0.508757 0.523020 0.534037 0.543140 0.556515 0.560162 0.570212 0.576879 0.576994 0.617495 0.640464 0.685531 0.689234 0.709903 0.727394 0.755403 0.770255 0.777612 0.800439 0.821254 0.831381 0.838560 0.852762 0.864886 0.870783 0.886404 0.887988 0.894367 0.908354 0.914795 0.941262 0.959943 0.964353 1.008520 1.024376 1.028690 1.058501 1.070266 1.075924 1.084472 1.111438 1.140531 1.147349 1.171509 1.182452 1.191866 1.210447 1.223392 1.231823 1.317939 1.353748 1.376984 1.430314 1.445610 1.498794 1.626876 1.715492 1.739254 1.798256 22.320541 22.392153 22.446614 22.488608 22.523934 22.593505 22.632406 22.648307 22.651434 22.682896 22.695123 31.452172 31.469114 41.502697 41.511717 41.551793 41.577949 29.118451 29.116545 29.117539 29.116744 22.042870 22.042896 15.959062 15.956078 15.956268 15.956535 15.960282 15.956472 15.956337 15.955486 15.957443 15.956641 15.957713 2.283868 2.553724 2.577644 2.529582 2.356656 2.216328 1.510957 1.477292 1.541657 1.541821 1.882508 1.513940 1.875991 1.456431 1.416926 1.412061 1.513642 1.398697 1.355013 1.591461 1.177021 1.247697 1.325982 1.221533 2.444616 1.398404 1.550713 2.366979 1.582397 1.393199 1.485027 1.625650 1.314746 1.361419 1.390262 1.517357 1.302569 1.244034 1.442042 1.818307 2.142633 2.200832 2.357381 2.244632 1.288942 2.128685 2.460139 2.239052 2.239833 1.368407 2.328891 1.525526 1.377982 1.462753 1.359387 1.443964 1.289935 1.308288 1.422969 1.322003 1.176810 1.602882 1.755000 1.520365 1.539501 1.216123 1.545787 2.093803 1.923735 1.294670 1.588114 1.326947 1.269399 1.472752 1.330400 1.555312 1.350818 1.214433 1.411799 1.818807 1.731702 1.707680 1.383477 1.398645 2.012244 1.486534 1.252388 1.631476 1.830239 1.858476 1.456598 2.000226 1.510115 1.612092 1.916480 1.878734 1.819182 1.782048 2.217237 2.150680 2.430602 2.987787 2.789883 2.484120 2.212315 2.810459 2.256276 2.544421 2.731162 2.232879 1.938838 2.093359 2.357519 2.300771 2.159992 1.934770 2.375293 1.973037 2.547348 2.272856 2.448726 2.554374 2.382113 2.432530 2.773909 2.580295 2.700901 2.804786 2.759126 2.853070 2.782060 2.786036 2.741385 2.851699 2.863405 2.908617 2.617549 2.977906 2.981310 3.051434 2.824087 2.756622 2.968698 2.929497 2.881270 2.768280 2.666371 2.623671 2.861237 2.799151 2.702035 2.698609 2.704803 2.740158 2.707594 2.824046 2.944375 2.810471 2.916907 2.947395 3.150867 3.255164 3.652761 3.737022 5.076273 4.912139 5.174306 5.243669 57.398942 57.401276 57.400585 57.399208 57.409034 57.404189 57.410795 57.388911 57.381449 57.384858 57.395224 80.073717 80.075925 105.848421 105.846265 105.841540 105.839434 8.342455204622D+02 PT3099.300S 2017-05-13T00:05:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N 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 -0.434298 -0.198645 -0.163471 -0.214542 -0.360644 -0.365914 0.097081 -0.513090 -0.069181 -0.594236 0.138709 0.189974 -0.424131 -0.013399 0.137916 -0.713932 -0.614833 0.278782 0.242154 0.225003 0.236702 0.269338 0.233970 0.188797 0.359962 0.362056 0.256068 0.217652 0.228524 0.223558 0.339903 0.226571 0.227594 0.00000 -14.06469 -10.06536 -10.03732 -10.03483 -9.95894 -9.95833 -9.92754 -9.91497 -9.90818 -9.90549 -9.90239 -9.89407 -1.00716 -0.98057 -0.97735 -0.93715 -0.89224 -0.85622 -0.77410 -0.72496 -0.70577 -0.65851 -0.63443 -0.61384 -0.60675 -0.58979 -0.54339 -0.52925 -0.52066 -0.50088 -0.47423 -0.45663 -0.45126 -0.42863 -0.41725 -0.40446 -0.40135 -0.39719 -0.38974 -0.38355 -0.36975 -0.36888 -0.36620 -0.36118 -0.34629 -0.33420 -0.33066 -0.32849 -0.31094 -0.30799 -0.30156 -0.28173 -0.26503 -0.25982 -0.25772 -0.24679 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85951 0.93885 0.93401 1.14141 1.03564 1.26342 0.43130 0.27444 0.47715 1.13252 0.85913 0.97258 0.87032 1.21580 1.03480 1.12605 0.39559 0.35634 0.27657 1.13252 0.85914 0.97561 0.85719 1.22047 1.10128 1.05443 0.40054 0.38155 0.23707 1.13254 0.85917 0.97726 0.85002 1.02695 1.07558 1.27291 0.24692 0.36171 0.42789 1.15918 0.83103 0.83178 0.72484 1.01125 1.10571 1.00915 0.12560 0.35759 0.21471 1.15917 0.83105 0.83158 0.72240 1.01483 1.11262 1.00202 0.14362 0.38300 0.16962 1.17433 0.81384 0.72465 0.58575 0.89076 0.86238 0.84423 0.03621 0.01626 -0.04058 1.17425 0.81411 0.72153 0.68897 0.83833 0.90874 0.93107 0.09875 0.14971 0.17710 1.17448 0.81406 0.74299 0.55767 0.78038 0.80624 0.94296 -0.00559 0.01410 0.16846 1.17430 0.81406 0.72446 0.70274 0.92700 0.82279 0.91004 0.22161 0.06434 0.17585 1.17458 0.81386 0.79406 0.27238 0.81787 0.73839 0.90838 0.05641 0.13530 0.10030 1.17458 0.81387 0.79408 0.24362 0.81521 0.77647 0.86785 0.08640 0.13997 0.08221 1.17430 0.81420 0.72420 0.63731 0.85337 0.88181 0.92398 0.07159 0.15410 0.19300 1.17447 0.81410 0.76167 0.45342 0.81052 0.83498 0.92886 0.11040 0.06843 0.07353 1.17446 0.81444 0.79693 0.12553 0.85673 0.80121 0.84495 0.07767 0.14789 0.20814 1.17424 0.81441 0.72410 0.68885 0.88272 0.90288 0.92104 0.16337 0.19664 0.22722 1.17446 0.81425 0.75496 0.60448 0.81813 0.86557 0.92194 0.21610 0.20915 0.21948 0.51037 0.22533 0.50746 0.24817 0.51550 0.26388 0.50966 0.26216 0.50881 0.23696 0.51091 0.26154 0.51360 0.29810 0.48159 0.16098 0.48121 0.15705 0.51221 0.22653 0.51030 0.26888 0.51236 0.25279 0.50989 0.27527 0.48663 0.16505 0.51245 0.26624 0.51266 0.26688 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 O O O O N N 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 -0.488054 -0.239715 -0.219805 -0.230937 -0.370820 -0.369898 0.092162 -0.502566 0.004242 -0.537194 0.188462 0.205733 -0.427848 -0.030389 0.152053 -0.695464 -0.598540 0.264302 0.244363 0.220626 0.228183 0.254234 0.227549 0.188300 0.357426 0.361743 0.261260 0.220818 0.234852 0.214840 0.348318 0.221305 0.220458 0.00000 -1.00670097e+00 -3.46921398e-03 -3.03106314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5588 -0.0088 -0.7704 2.6723 -104.9204 -95.7391 -106.8739 6.5583 2.7189 6.3645 -2.4093 6.7720 -4.3628 6.5583 2.7189 6.3645 -43.2753 -25.8322 -13.8489 -12.6495 14.8757 9.6314 24.4507 -6.6442 -6.5700 -16.6960 -2977.4947 -1694.1989 -875.1910 186.0693 14.6098 3.7840 -62.1401 -57.3321 -26.8162 -747.6319 -523.6883 -410.6722 -55.8775 11.6496 -2.8350 0 -838.154813 7.47E-9 3.634E-5 -1.7912334,5.0348431,-3.2436096,4.8759464,2.0214458,4.7318287 C01 [X(C11H16N2O4)] -1.006701 -0.0034692 -0.3031063 @ -0.000013590 -0.000019916 -0.000066492 -0.000040138 0.000049026 -0.000073035 0.000012358 0.000023139 0.000050148 0.000035532 -0.000045947 -0.000033364 -0.000093933 -0.000037049 -0.000037831 0.000046728 -0.000022704 -0.000093261 0.000028341 0.000001292 -0.000077994 -0.000021913 -0.000008769 0.000060227 0.000039707 -0.000043108 -0.000041514 -0.000018055 0.000060591 0.000041559 0.000051446 -0.000063182 0.000088718 -0.000012733 -0.000025713 0.000017021 -0.000009626 -0.000048271 -0.000006129 0.000023299 -0.000017571 -0.000036055 0.000010287 0.000093845 0.000152137 0.000014400 -0.000001864 0.000021931 -0.000006774 0.000017907 0.000011007 0.000017182 0.000005708 -0.000013718 -0.000017336 0.000028446 0.000001188 -0.000001569 0.000010741 -0.000003081 0.000013489 -0.000005786 -0.000001969 -0.000003091 0.000003806 -0.000000979 0.000000543 0.000017490 0.000011032 -0.000007210 -0.000009186 0.000011544 0.000006022 -0.000003959 0.000004846 -0.000034832 -0.000001850 0.000038237 0.000003866 -0.000011100 -0.000016487 -0.000018976 0.000009206 -0.000020411 0.000000604 0.000009031 0.000013740 0.000001931 0.000008235 -0.000024998 0.000001437 0.000013029 0.000043824 -0.000002966 0.000008043 -0.000018147 -0.000004432 0.000006439 -0.000001693 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000048556 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-550.inp" -scrdir="/scratch/" chk=000048556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048556 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 16 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000074 0.055839 0.014058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.681451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.4932150067 202 472 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487717 0.000000 3.310335 4.851916 0.000000 4.473765 4.635636 4.641902 0.000000 3.335516 2.307584 4.094331 2.336899 0.000000 3.195505 4.095488 2.307203 2.337294 2.359733 0.000000 2.704124 2.459083 2.458137 4.236029 2.509120 2.517958 0.000000 2.410999 2.937970 2.924373 5.505094 3.730830 3.715622 1.555598 0.000000 1.486804 3.138819 3.724303 5.571413 3.916561 4.124823 2.590420 1.541519 0.000000 4.283763 3.178499 3.057828 5.031261 3.399981 3.384724 1.593240 2.579374 3.963861 0.000000 2.878480 1.260728 3.755240 3.653156 1.406344 2.841675 1.533042 2.538706 2.930966 2.531130 0.000000 2.733982 3.758407 1.256940 3.653603 2.839994 1.405706 1.542339 2.524976 3.254623 2.480602 2.582557 0.000000 2.495060 4.590802 4.471305 6.915191 5.430716 5.343463 3.927344 2.572526 1.541130 5.148509 4.464644 4.376489 0.000000 5.108997 3.130991 4.452308 6.143944 4.185498 4.766560 2.619687 3.083348 4.415308 1.513815 3.087629 3.879961 5.518086 0.000000 3.515714 3.629406 3.628428 1.257118 1.405731 1.401499 2.979329 4.270123 4.466704 3.858943 2.518942 2.515770 5.854410 4.995030 0.000000 3.881944 5.051572 5.474606 8.139523 6.387597 6.526369 4.662228 3.133651 2.574787 5.561075 5.210244 5.416822 1.545393 5.546869 7.008709 0.000000 6.106639 4.348487 5.180502 7.438451 5.531178 5.905071 3.731555 3.831244 5.226754 2.531893 4.394721 4.875946 6.064950 1.356672 6.279825 5.803062 0.000000 3.342727 2.882029 3.851118 6.269107 4.258343 4.614606 2.177277 1.102515 2.168683 2.666132 2.897320 3.446350 2.991172 2.582345 5.027422 3.004838 3.132418 0.000000 2.866456 4.008735 2.451568 5.998253 4.512354 3.924513 2.153256 1.105911 2.185266 2.877940 3.460768 2.569159 2.671527 3.556561 4.782356 3.217400 4.047197 1.790466 0.000000 2.118561 2.598015 4.639563 5.740788 3.853151 4.662962 3.007243 2.175544 1.110810 4.292287 2.823581 3.961770 2.179982 4.458123 4.690322 2.808947 5.324163 2.379706 3.074061 0.000000 4.824614 3.506870 3.399379 4.508142 3.172607 3.169966 2.204810 3.525304 4.769508 1.110212 2.737811 2.699395 6.059059 2.157699 3.479704 6.590620 3.196273 3.706775 3.844112 5.044532 0.000000 4.633514 4.176749 2.676062 5.637220 4.279717 3.687955 2.184116 2.810740 4.299312 1.105630 3.465982 2.588635 5.245201 2.160216 4.482863 5.621587 2.650840 2.972558 2.665834 4.840541 1.783431 0.000000 2.724300 5.260323 3.982118 7.013154 5.777189 5.217875 4.076232 2.801375 2.166273 5.230930 4.901100 4.187363 1.107060 5.804119 5.964837 2.193291 6.280932 3.408477 2.465393 3.086845 6.126538 5.115381 0.000000 2.709022 5.074204 5.226730 7.147457 5.812191 5.829834 4.712476 3.514272 2.168693 6.062800 5.007392 5.062504 1.110719 6.452151 6.207523 2.175078 7.078929 3.959473 3.707527 2.516383 6.901684 6.237546 1.782196 0.000000 4.008366 2.499617 5.115123 2.528793 1.025108 3.275479 3.432376 4.542940 4.562790 4.224458 2.080296 3.862470 6.072070 4.786078 2.065839 6.980015 6.140686 4.952006 5.414127 4.282107 3.930690 5.182271 6.535087 6.340331 0.000000 3.812601 5.114288 2.502192 2.533755 3.277364 1.024761 3.441565 4.521476 4.875952 4.196244 3.863847 2.079408 5.941219 5.646133 2.063721 7.203172 6.711663 5.477867 4.548142 5.511490 3.918273 4.311680 5.663264 6.375702 4.104066 0.000000 5.189832 2.501528 5.124776 6.034917 3.902397 5.025931 2.931623 3.438492 4.500807 2.234378 2.826115 4.336748 5.716900 1.098361 4.953070 5.734840 2.125771 2.871997 4.167866 4.278723 2.630932 3.126242 6.182552 6.537199 4.292832 5.983948 0.000000 4.683858 6.140169 6.225521 9.064936 7.415079 7.417473 5.684107 4.147140 3.529089 6.573426 6.279925 6.306531 2.194896 6.576065 7.962927 1.104440 6.728758 4.061051 4.059344 3.803312 7.614333 6.537105 2.554045 2.492690 8.009970 8.017835 6.805440 0.000000 4.253729 5.040073 5.176309 8.242262 6.424086 6.458443 4.392332 2.854646 2.882200 5.008446 5.153384 5.215246 2.205217 4.898077 7.044710 1.104651 4.960768 2.518374 2.767390 3.226511 6.092879 4.947033 2.545199 3.106428 7.091941 7.147370 5.231103 1.782607 0.000000 4.191242 4.741978 6.137773 8.278279 6.365010 6.893466 4.908001 3.486955 2.821971 5.790000 5.160219 5.876540 2.201947 5.562479 7.171572 1.106314 5.862274 3.144853 3.869241 2.601696 6.786179 6.032004 3.117623 2.556369 6.818471 7.663359 5.547450 1.785747 1.786570 0.000000 0.989625 4.077881 4.171249 4.847178 3.922105 3.911111 3.667178 3.288664 2.042564 5.253391 3.625690 3.648998 2.644587 6.015200 4.072043 4.088733 7.011321 4.129602 3.724371 2.423635 5.767417 5.622089 2.956597 2.432159 4.427071 4.419847 6.010308 4.753066 4.679626 4.326429 0.000000 6.882915 4.790510 6.241368 8.268629 6.249469 6.878233 4.633083 4.615266 5.883154 3.531691 5.083992 5.885361 6.659622 2.142401 7.132181 6.193745 1.095719 3.750358 4.918582 5.821130 4.122234 3.744301 6.986087 7.638121 6.739682 7.724529 2.470066 7.086090 5.351711 6.101995 7.735897 0.000000 6.380357 5.153994 4.966553 7.820372 6.097832 6.058839 4.044144 4.055200 5.538708 2.794527 5.004662 4.928952 6.215026 2.148428 6.652354 5.957929 1.097598 3.496341 3.967617 5.831169 3.479844 2.451792 6.246999 7.288365 6.819105 6.750526 3.115011 6.791256 5.013699 6.199962 7.314247 1.867908 0.000000 C11H16N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,10,8,9,11,12,15,7,5,6,1,2,3,4/E:(8,9)(12,13)(15,16)/CRV:1.3,3.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s5s7;s3s6s7;s9;s10;s4s5s6;s13;s14;s8;s8;s9;s10;s10;s13;s13;s5;s6;s14;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5481153 0.3917144 0.3105620 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= 9045 NPrTT= 46158 LenC2= 8371 LenP2D= 27702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.661067856044 -837.221399691346 0.439668164699 -837.957116113399 -0.735716422053 -838.143695159576 -0.186579046177 -838.151356304792 -0.007661145216 -838.154573299605 -0.003216994813 -838.154703752103 -0.000130452498 -838.154724586898 -0.000020834795 -838.154733870704 -0.000009283806 -838.154840242434 -0.000106371730 -838.154839977064 0.000000265370 -838.154840536774 -0.000000559710 -838.154840609807 -0.000000073033 -838.154840657347 -0.000000047540 -838.154840660218 -0.000000002871 -838.154840660362 -0.000000000144 -838.154840660374 -0.000000000012 -838.154840660342 0.000000000032 -838.154840660 18 8.342454331098e+02 -4.561638595914e+03 1.587745107138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 2.60D+02 8.16D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.34D+02 2.53D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 5.22D-01 8.68D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 4.21D-04 3.69D-03. 62 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 9.17D-08 2.58D-05. 10 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 6.04D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 1.72D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.604 -25.223 136.207 -4.627 0.080 127.302 299.689 -66.989 209.716 -15.992 -3.379 258.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2362.300S 2017-05-13T00:15:49.000+02:00 -18.77281 -18.76954 -18.76906 -18.76520 -14.06671 -14.06468 -10.06536 -10.03732 -10.03483 -9.95895 -9.95834 -9.92753 -9.91496 -9.90819 -9.90549 -9.90238 -9.89407 -1.00716 -0.98057 -0.97735 -0.93715 -0.89224 -0.85622 -0.77410 -0.72496 -0.70578 -0.65851 -0.63443 -0.61384 -0.60675 -0.58979 -0.54339 -0.52925 -0.52067 -0.50088 -0.47423 -0.45663 -0.45126 -0.42863 -0.41725 -0.40447 -0.40135 -0.39719 -0.38974 -0.38355 -0.36975 -0.36888 -0.36620 -0.36118 -0.34628 -0.33420 -0.33066 -0.32849 -0.31093 -0.30799 -0.30157 -0.28173 -0.26503 -0.25982 -0.25772 -0.24679 -0.23736 -0.22910 -0.22001 -0.08935 -0.05471 -0.03571 0.00209 0.02926 0.04902 0.06898 0.07263 0.09109 0.09824 0.10355 0.10804 0.11235 0.12217 0.12635 0.12805 0.13295 0.13966 0.14908 0.15218 0.15826 0.16012 0.16560 0.16942 0.17628 0.18120 0.18992 0.19727 0.20829 0.21820 0.23234 0.24139 0.24944 0.25143 0.26856 0.27500 0.28111 0.28764 0.29039 0.29926 0.29987 0.30721 0.31356 0.32191 0.32949 0.33703 0.35004 0.35529 0.37061 0.38464 0.39169 0.40457 0.41244 0.42220 0.42602 0.43432 0.44775 0.45861 0.46165 0.48215 0.49023 0.49565 0.50875 0.52303 0.53403 0.54313 0.55649 0.56013 0.57021 0.57687 0.57698 0.61749 0.64045 0.68552 0.68924 0.70989 0.72740 0.75541 0.77024 0.77761 0.80044 0.82124 0.83140 0.83855 0.85274 0.86489 0.87079 0.88640 0.88798 0.89434 0.90835 0.91477 0.94127 0.95991 0.96435 1.00852 1.02436 1.02866 1.05849 1.07027 1.07592 1.08447 1.11144 1.14053 1.14735 1.17152 1.18244 1.19186 1.21042 1.22337 1.23182 1.31794 1.35373 1.37698 1.43031 1.44563 1.49879 1.62688 1.71548 1.73925 1.79826 22.32054 22.39216 22.44661 22.48861 22.52393 22.59350 22.63241 22.64831 22.65143 22.68289 22.69513 31.45217 31.46912 41.50270 41.51172 41.55179 41.57795 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 O O O O N N 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 -0.488084 -0.239702 -0.219792 -0.230967 -0.370852 -0.369873 0.092180 -0.502571 0.004221 -0.537424 0.188648 0.205725 -0.427974 -0.030310 0.152093 -0.695486 -0.598626 0.264328 0.244355 0.220666 0.228189 0.254274 0.227594 0.188326 0.357427 0.361726 0.261241 0.220829 0.234869 0.214854 0.348328 0.221333 0.220455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.139756 -0.239702 -0.219792 -0.230967 -0.013425 -0.008147 0.092180 0.006113 0.224887 -0.054960 0.188648 0.205725 -0.012054 0.230931 0.152093 -0.024934 -0.156838 0.00000 -1.01123302e+00 -1.25466788e-01 -2.58414275e-01 1.68603565e+02 -2.52230856e+01 1.36207492e+02 -4.62663885e+00 8.03549860e-02 1.27302024e+02 -4.7337 -0.0006 -0.0002 0.0004 3.4208 15.7545 35.9005 45.2981 58.6363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7045 45.2244 58.6287 76.3865 80.3381 104.4958 136.9904 147.3211 157.6039 174.5993 183.4816 212.8971 229.2392 255.1803 282.7928 299.4313 317.9285 359.6468 370.9981 386.8109 420.5300 448.6302 479.1946 488.5280 514.7027 590.4384 617.9939 638.5846 651.2862 685.7433 732.3433 755.0199 757.7986 784.1322 789.3172 811.4935 874.5753 897.7336 925.4114 953.3438 956.9550 979.0536 994.1403 1002.8906 1011.7545 1035.3021 1058.1246 1088.8198 1092.5031 1132.9828 1159.5543 1199.4458 1216.6148 1234.7564 1259.9741 1286.8980 1297.6588 1306.7060 1309.8283 1316.5661 1333.4999 1354.7331 1373.7867 1376.7763 1377.6696 1390.6953 1397.9182 1428.7054 1453.2990 1459.5374 1469.4997 1480.7782 1488.4057 1612.6249 1649.3561 1656.1868 1675.8430 2963.7992 2966.2189 2969.8112 2982.9234 3012.5196 3033.8176 3048.2134 3077.7203 3083.0928 3086.4157 3086.9175 3119.3190 3196.7833 3522.5772 3527.1762 3572.7582 5.4676 5.8114 3.0436 2.8951 3.5672 2.9119 3.2388 4.5506 5.7873 4.6295 2.9659 4.0635 1.3762 2.7326 1.6100 1.7656 3.6358 10.0215 2.9687 5.8770 2.7743 2.8973 3.2685 8.3049 3.5928 4.2053 2.3077 3.8182 2.3846 2.5739 3.1010 3.0837 2.0886 1.7703 1.8072 1.8962 1.9866 1.6649 2.4466 1.4827 1.8515 2.5059 2.9967 1.4612 1.6810 3.2757 2.6378 2.1413 1.5645 2.3908 2.8340 2.1585 1.5973 1.2811 1.4857 1.2947 1.2752 1.5804 1.2594 1.7275 1.7282 1.4269 2.8292 2.1584 2.4277 1.4307 1.2883 1.1807 1.0940 1.1039 1.0753 1.0487 1.0588 6.7916 7.8636 4.8530 5.3419 1.0647 1.0633 1.0832 1.0365 1.0614 1.0977 1.0974 1.0997 1.1010 1.0991 1.0616 1.0938 1.1142 1.0764 1.0773 1.0661 0.0041 0.0070 0.0062 0.0100 0.0136 0.0187 0.0358 0.0582 0.0847 0.0832 0.0588 0.1085 0.0426 0.1048 0.0759 0.0933 0.2165 0.7637 0.2407 0.5181 0.2891 0.3436 0.4422 1.1678 0.5608 0.8638 0.5193 0.9174 0.5960 0.7131 0.9799 1.0357 0.7067 0.6413 0.6634 0.7357 0.8953 0.7906 1.2345 0.7940 0.9990 1.4152 1.7450 0.8659 1.0138 2.0687 1.7400 1.4957 1.1002 1.8082 2.2451 1.8297 1.3930 1.1508 1.3896 1.2633 1.2652 1.5899 1.2730 1.7642 1.8106 1.5429 3.1460 2.4106 2.7148 1.6303 1.4833 1.4200 1.3614 1.3855 1.3681 1.3548 1.3821 10.4061 12.6038 7.8430 8.8393 5.5101 5.5122 5.6289 5.4340 5.6750 5.9528 6.0078 6.1372 6.1662 6.1686 5.9602 6.2706 6.7087 7.8694 7.8963 8.0180 0.1947 0.5693 0.8029 0.0073 1.3710 0.4037 0.9072 2.6913 0.1847 9.1376 2.4503 1.8536 0.3286 13.7734 40.5525 69.1856 5.4751 28.8255 6.3355 2.9544 9.4474 4.2013 17.5432 17.5618 33.9766 1.2082 3.8275 2.1689 2.6540 38.0706 27.4992 4.7472 5.8789 17.4950 184.5527 5.0699 7.9260 3.3923 10.9746 82.8254 20.6809 49.9865 2.1322 20.3915 4.2809 6.5356 3.0761 5.9499 35.3660 5.2658 6.9461 14.0008 66.1217 3.8511 25.1898 1.7960 18.9970 74.7216 15.8997 132.2727 119.6071 33.6381 93.8805 11.6220 121.6034 5.2583 25.0279 3.8744 19.5380 16.7655 4.6185 10.6558 11.9743 301.6615 74.6273 5.8815 658.3906 44.8808 19.3925 15.8240 25.6552 8.6150 14.8714 6.5643 45.7112 30.8088 20.0884 9.3375 3.7757 20.1600 68.2567 56.6527 6.6998 8 8 8 8 7 7 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 -0.03 0.04 -0.20 -0.01 -0.11 -0.02 -0.11 -0.17 -0.04 0.08 0.22 0.09 0.03 0.06 0.03 -0.03 0.01 0.02 -0.03 -0.04 -0.01 -0.04 0.01 -0.03 -0.08 0.02 -0.05 0.03 -0.05 0.00 -0.01 -0.05 0.00 -0.06 -0.08 -0.01 0.00 -0.03 0.06 0.12 0.00 -0.04 0.03 0.11 0.05 -0.06 -0.04 0.25 0.18 0.08 -0.08 -0.02 0.04 -0.02 -0.05 0.00 -0.03 -0.18 0.05 -0.04 0.05 -0.10 0.04 -0.01 -0.03 -0.02 0.13 -0.07 0.04 -0.04 -0.01 0.02 0.06 0.10 0.04 -0.03 0.02 0.03 0.14 -0.04 -0.04 -0.01 -0.07 0.35 -0.01 -0.06 0.29 -0.20 -0.01 0.27 -0.03 0.07 -0.25 0.25 0.11 -0.11 0.16 0.13 -0.09 -0.12 -0.12 0.19 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