Gaussian 09 GINC-KIMIK2065 CBGUSER 000288853 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000288853.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 11 12 10 4 7 8 5 6 17 10 18 19 9 13 11 20 21 12 22 23 10 14 24 25 26 27 15 28 16 29 16 30 31 1.4413 1.4426 1.2048 1.4886 1.5004 1.4989 1.5578 1.5227 1.1232 1.5259 1.1052 1.1033 1.4133 1.3881 1.5378 1.1105 1.1114 1.5366 1.1116 1.1121 1.4884 1.3891 1.104 1.1044 1.1043 1.1041 1.4052 1.089 1.4042 1.0906 1.3979 1.0906 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 7 3 3 3 5 5 6 4 4 4 10 10 18 4 4 9 3 3 3 11 11 20 3 3 3 12 12 22 6 6 10 2 2 5 1 1 1 7 7 24 1 1 1 8 8 26 6 6 15 9 9 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 7 8 8 5 6 17 6 17 17 10 18 19 18 19 19 9 13 13 11 20 21 20 21 21 12 22 23 22 23 23 10 14 14 5 9 9 7 24 25 24 25 25 8 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 112.2753 111.4477 113.2748 110.1993 117.0973 110.7583 106.7632 104.1711 109.2212 108.6172 107.0468 112.4873 111.8907 109.9533 110.3449 105.1544 111.34 128.0246 120.6232 108.3372 108.7066 112.9207 109.7891 109.6965 107.361 108.4935 112.9304 108.5388 109.8287 109.8828 107.1335 110.1162 121.1074 128.7763 125.1899 127.5629 107.2471 110.5329 102.4714 109.0582 112.1835 111.7432 110.4426 110.6126 108.9858 102.3963 111.8172 112.1888 110.4162 118.2793 120.6715 121.0468 118.3107 120.5257 121.1636 121.1148 119.2508 119.6344 120.5634 119.5646 119.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 12 11 11 11 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 17 17 17 3 3 5 5 17 17 4 4 18 18 19 19 4 4 13 13 4 4 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 14 14 6 6 10 10 6 6 28 28 9 9 29 29 13 13 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 24 25 8 26 27 5 6 17 5 6 17 11 20 21 11 20 21 12 22 23 12 22 23 10 18 19 10 18 19 10 18 19 9 13 9 13 9 13 2 9 2 9 2 9 10 14 10 14 15 28 15 28 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 2 5 2 5 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -58.8486 -178.569 64.375 58.6576 -64.6625 178.3798 66.7584 -174.0302 -55.9486 -58.1891 61.0223 179.1039 174.3686 55.1074 -63.9194 -58.9834 -178.2445 62.7287 -175.5353 62.4685 -56.168 58.8461 -63.1501 178.2135 125.3702 4.4905 -113.625 2.6989 -118.1808 123.7036 -113.197 125.9233 7.8078 -129.4586 51.8197 -2.7231 178.5552 113.5952 -65.1265 178.17 -1.8416 -59.3556 120.6328 56.1906 -123.821 1.6687 -178.4241 -179.5015 0.4057 178.3074 -2.2407 -0.309 179.1429 57.9776 171.6657 -63.6746 176.5546 -69.7573 54.9024 -65.6944 47.9937 172.6534 -57.628 64.0385 -171.2754 66.243 -172.0904 -47.4044 -176.1485 -54.482 70.2041 -179.8509 0.1611 0.251 -179.737 -0.1998 179.826 179.6884 -0.2857 0.0235 -179.9575 -179.4263 0.5927 -0.0868 179.927 179.8872 -0.099 0.1771 -179.8367 -179.8419 0.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7443 LenP2D= 25179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00575 0.00755 0.00803 0.00997 0.01185 0.01352 0.01699 0.01799 0.02054 0.02071 0.02078 0.02130 0.02150 0.02168 0.02517 0.03123 0.03910 0.04210 0.04286 0.04782 0.05049 0.05123 0.05466 0.05554 0.06092 0.06218 0.06311 0.06658 0.08514 0.08540 0.08638 0.08817 0.09178 0.09753 0.10808 0.11610 0.12067 0.13235 0.15418 0.15476 0.15592 0.15994 0.16000 0.16007 0.16511 0.18672 0.21513 0.22001 0.22543 0.22764 0.23943 0.24700 0.25059 0.26439 0.27550 0.28895 0.28956 0.29219 0.30035 0.31481 0.31642 0.32389 0.32445 0.32455 0.32588 0.32820 0.33129 0.33204 0.33232 0.33254 0.33279 0.33594 0.34367 0.34740 0.34792 0.34937 0.35200 0.38221 0.39379 0.39525 0.41848 0.44356 0.45016 0.46613 0.49357 0.92195 RFO step: Lambda=-2.68441500D-06. 1 2 3 0.00208538 0.00000249 0.00000000 0.00002005 0.00001999 0.00001999 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.78357 2.78492 2.38006 2.79881 2.80271 2.80413 2.97794 2.89287 2.09701 2.91362 2.09221 2.08526 2.67477 2.66249 2.90732 2.09264 2.11292 2.90672 2.11232 2.08889 2.81321 2.67260 2.08354 2.10002 2.09994 2.08313 2.67439 2.06909 2.66520 2.06938 2.68817 2.07127 2.07014 1.91320 1.98525 2.01979 1.93544 2.06186 1.96737 1.84202 1.80693 1.89188 1.88832 1.85375 1.93761 1.98903 1.89316 1.92556 1.86358 1.95057 2.23325 2.09896 1.91356 1.90372 1.95433 1.90999 1.89847 1.88321 1.90982 1.95867 1.90707 1.89036 1.91247 1.88496 1.92015 2.12206 2.24097 2.19644 2.21242 1.87432 1.93940 1.84058 1.91364 1.94141 1.91109 1.91668 1.93813 1.91411 1.83930 1.91319 1.94070 1.91724 2.06804 2.09835 2.11678 2.06307 2.09244 2.12767 2.11386 2.08880 2.08053 2.10032 2.09795 2.08491 -1.01500 -3.12057 1.10005 1.02047 -1.09670 3.12372 1.24945 -2.92596 -0.86839 -1.02163 1.08615 -3.13946 2.96838 0.87722 -1.20593 -1.00236 -3.09352 1.10652 -2.98218 1.20208 -0.88821 1.00624 -1.09268 3.10021 2.36882 0.31421 -1.79074 0.18028 -1.87432 2.30391 -1.82225 2.40633 0.30138 -2.39134 0.78106 -0.14337 3.02903 1.86171 -1.24908 2.97865 -0.16128 -1.22062 1.92263 0.81496 -2.32497 0.04625 -3.10019 -3.12347 0.01327 3.10058 -0.04595 -0.00788 3.12877 1.00708 3.05206 -1.10946 3.09441 -1.14380 0.97786 -1.13527 0.90971 3.03137 -1.01619 1.10152 -3.05833 1.12400 -3.04147 -0.91814 -3.10685 -0.98913 1.13420 -3.06430 0.07561 0.08256 -3.06072 -0.00902 3.13753 3.12677 -0.00987 -0.00122 -3.13953 -3.13782 0.00706 -0.00021 -3.13941 3.13632 -0.00287 0.00532 -3.13865 -3.13954 -0.00033 -0.00014 -0.00015 0.00074 0.00036 0.00037 0.00020 -0.00026 0.00003 -0.00012 0.00032 0.00009 0.00001 -0.00004 0.00012 0.00001 -0.00010 -0.00001 0.00002 -0.00002 -0.00009 0.00028 0.00002 0.00001 0.00011 0.00012 0.00000 0.00020 0.00006 0.00023 0.00003 0.00005 0.00004 0.00005 0.00003 0.00009 -0.00003 -0.00006 0.00009 -0.00012 -0.00005 0.00005 0.00001 0.00002 0.00006 0.00003 0.00002 -0.00011 -0.00004 0.00004 0.00007 -0.00003 -0.00004 -0.00009 0.00000 0.00000 0.00002 0.00004 0.00004 -0.00009 -0.00002 -0.00002 0.00006 0.00002 0.00005 -0.00005 0.00007 -0.00003 0.00016 -0.00003 -0.00013 0.00010 0.00003 0.00002 -0.00003 -0.00010 -0.00002 0.00013 0.00002 0.00002 -0.00009 -0.00006 -0.00001 0.00004 0.00004 -0.00007 0.00000 0.00012 -0.00012 -0.00004 -0.00007 0.00010 -0.00003 -0.00007 0.00010 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00003 -0.00005 0.00000 0.00008 0.00000 -0.00005 0.00003 -0.00005 -0.00007 -0.00008 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00003 -0.00005 0.00003 -0.00008 0.00003 0.00011 0.00001 -0.00002 0.00003 -0.00009 -0.00006 -0.00001 -0.00013 0.00005 0.00009 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 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 -0.00002 -0.00001 0.00050 0.00065 0.00023 0.00027 -0.00030 -0.00006 -0.00020 0.00030 -0.00001 0.00010 -0.00021 0.00012 0.00001 -0.00009 0.00008 0.00001 0.00004 -0.00012 0.00003 0.00007 -0.00002 0.00011 0.00007 0.00000 0.00001 0.00006 0.00002 0.00002 0.00014 0.00003 0.00004 -0.00045 0.00003 0.00037 -0.00008 0.00005 -0.00034 -0.00032 0.00014 0.00026 0.00024 -0.00004 0.00066 -0.00016 -0.00002 -0.00068 0.00018 0.00012 -0.00006 -0.00006 -0.00014 0.00012 -0.00019 -0.00010 -0.00003 0.00035 -0.00009 -0.00016 0.00015 -0.00008 -0.00019 0.00037 -0.00006 0.00014 -0.00009 0.00006 -0.00014 0.00002 0.00028 0.00033 -0.00015 -0.00002 -0.00020 -0.00023 0.00031 -0.00018 0.00038 -0.00034 0.00004 -0.00018 0.00003 0.00011 -0.00014 -0.00008 0.00014 -0.00007 -0.00003 -0.00012 0.00015 -0.00001 -0.00011 0.00012 -0.00017 -0.00050 -0.00034 0.00009 0.00044 0.00054 -0.00090 -0.00095 -0.00102 -0.00118 -0.00123 -0.00130 -0.00039 -0.00026 -0.00066 0.00009 0.00022 -0.00017 0.00016 0.00042 -0.00004 -0.00016 0.00011 -0.00035 -0.00344 -0.00378 -0.00440 -0.00315 -0.00349 -0.00410 -0.00362 -0.00396 -0.00458 0.00230 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-0.00160 0.00020 0.00024 -0.00044 0.00178 0.00182 0.00114 -0.00323 -0.00267 -0.00371 -0.00231 -0.00174 -0.00278 -0.00325 -0.00269 -0.00373 0.00202 0.00093 0.00194 0.00084 0.00326 0.00217 0.00220 0.00199 0.00259 0.00238 0.00220 0.00199 -0.00081 -0.00041 0.00019 0.00059 0.00053 0.00078 -0.00065 -0.00040 0.00021 0.00162 0.00012 -0.00069 0.00072 -0.00078 0.00061 0.00202 0.00052 -0.00108 -0.00062 -0.00217 -0.00179 -0.00133 -0.00288 -0.00006 0.00040 -0.00116 -0.00105 -0.00084 -0.00148 -0.00127 -0.00015 -0.00019 0.00032 0.00028 0.00031 0.00018 0.00006 -0.00007 -0.00020 -0.00013 -0.00015 -0.00008 0.00012 0.00005 0.00024 0.00018 2.78302 2.78434 2.38044 2.79997 2.80403 2.80484 2.97679 2.89289 2.09675 2.91467 2.09241 2.08533 2.67469 2.66261 2.90738 2.09235 2.11282 2.90672 2.11220 2.08864 2.81407 2.67250 2.08360 2.10031 2.10026 2.08315 2.67481 2.06922 2.66570 2.06943 2.68813 2.07134 2.07023 1.91327 1.98521 2.01904 1.93460 2.06212 1.96631 1.84132 1.80728 1.89277 1.88867 1.85413 1.93817 1.98915 1.89225 1.92491 1.86400 1.95082 2.23319 2.09880 1.91289 1.90333 1.95419 1.90995 1.89878 1.88417 1.90895 1.95818 1.90660 1.89104 1.91261 1.88601 1.92005 2.12224 2.24088 2.19695 2.21232 1.87391 1.93997 1.84141 1.91390 1.94143 1.91018 1.91596 1.93864 1.91456 1.84009 1.91255 1.94036 1.91653 2.06819 2.09865 2.11633 2.06307 2.09323 2.12687 2.11375 2.08832 2.08112 2.10024 2.09742 2.08552 -1.01415 -3.12057 1.10030 1.02006 -1.09694 3.12365 1.24846 -2.92715 -0.87016 -1.02060 1.08697 -3.13922 2.96883 0.87836 -1.20564 -1.00381 -3.09428 1.10491 -2.98198 1.20233 -0.88865 1.00802 -1.09086 3.10134 2.36558 0.31155 -1.79445 0.17797 -1.87607 2.30113 -1.82551 2.40364 0.29765 -2.38932 0.78199 -0.14144 3.02987 1.86496 -1.24691 2.98084 -0.15930 -1.21804 1.92501 0.81716 -2.32298 0.04544 -3.10061 -3.12328 0.01386 3.10111 -0.04517 -0.00853 3.12837 1.00730 3.05368 -1.10933 3.09371 -1.14309 0.97708 -1.13466 0.91173 3.03189 -1.01728 1.10090 -3.06051 1.12221 -3.04280 -0.92102 -3.10691 -0.98874 1.13304 -3.06535 0.07477 0.08108 -3.06198 -0.00917 3.13733 3.12709 -0.00959 -0.00091 -3.13935 -3.13777 0.00699 -0.00041 -3.13954 3.13617 -0.00296 0.00544 -3.13860 -3.13930 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000097 0.008835 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458514e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 11 12 10 4 7 8 5 6 17 10 18 19 9 13 11 20 21 12 22 23 10 14 24 25 26 27 15 28 16 29 16 30 31 1.473 1.4737 1.2595 1.4811 1.4831 1.4839 1.5759 1.5308 1.1097 1.5418 1.1072 1.1035 1.4154 1.4089 1.5385 1.1074 1.1181 1.5382 1.1178 1.1054 1.4887 1.4143 1.1026 1.1113 1.1112 1.1023 1.4152 1.0949 1.4104 1.0951 1.4225 1.0961 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 11 4 4 7 3 3 3 5 5 6 4 4 4 10 10 18 4 4 9 3 3 3 11 11 20 3 3 3 12 12 22 6 6 10 2 2 5 1 1 1 7 7 24 1 1 1 8 8 26 6 6 15 9 9 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 7 8 8 5 6 17 6 17 17 10 18 19 18 19 19 9 13 13 11 20 21 20 21 21 12 22 23 22 23 23 10 14 14 5 9 9 7 24 25 24 25 25 8 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 109.6183 113.7466 115.7252 110.8924 118.1356 112.7222 105.5398 103.5292 108.3968 108.1927 106.2118 111.0168 113.9632 108.4703 110.3264 106.7753 111.7594 127.956 120.2615 109.6389 109.0749 111.975 109.4345 108.7742 107.9002 109.4246 112.2237 109.2669 108.3094 109.5763 108.0003 110.0163 121.5849 128.3981 125.8469 126.7622 107.3908 111.1196 105.4574 109.6434 111.2343 109.4973 109.8179 111.0468 109.6705 105.3842 109.618 111.1941 109.85 118.49 120.2266 121.2827 118.2051 119.8878 121.9065 121.1151 119.6793 119.2053 120.3394 120.2037 119.4567 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 11 11 11 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 17 17 17 3 3 5 5 17 17 4 4 18 18 19 19 4 4 13 13 4 4 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 14 14 6 6 10 10 6 6 28 28 9 9 29 29 13 13 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 24 25 8 26 27 5 6 17 5 6 17 11 20 21 11 20 21 12 22 23 12 22 23 10 18 19 10 18 19 10 18 19 9 13 9 13 9 13 2 9 2 9 2 9 10 14 10 14 15 28 15 28 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 2 5 2 5 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -58.1552 -178.7953 63.028 58.4687 -62.8365 178.9758 71.5881 -167.645 -49.7551 -58.5348 62.232 -179.8781 170.0757 50.2608 -69.0948 -57.4308 -177.2457 63.3987 -170.8661 68.8743 -50.8907 57.6534 -62.6062 177.6288 135.7232 18.0031 -102.6016 10.3292 -107.3908 132.0044 -104.4074 137.8725 17.2677 -137.0139 44.7515 -8.2147 173.5506 106.6679 -71.5667 170.6639 -9.2408 -69.9367 110.1586 46.6937 -133.211 2.6496 -177.628 -178.9619 0.7605 177.6502 -2.6329 -0.4515 179.2654 57.7017 174.8703 -63.5672 177.2964 -65.535 56.0275 -65.0462 52.1224 173.6849 -58.2236 63.1124 -175.2296 64.4005 -174.2635 -52.6055 -178.0092 -56.6732 64.9848 -175.5715 4.3321 4.7303 -175.3661 -0.5167 179.7671 179.1505 -0.5657 -0.0702 -179.8818 -179.7839 0.4044 -0.0122 -179.8749 179.698 -0.1647 0.3049 -179.8314 -179.8826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844155 0.000000 2.852823 4.759589 0.000000 4.269494 3.644849 1.488557 0.000000 4.855557 2.428746 2.599077 1.557833 0.000000 5.176374 3.542074 2.478130 1.522701 2.430418 0.000000 2.448857 5.515595 1.500398 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85942 0.94576 0.88300 1.13727 1.29172 1.00477 0.34680 0.43641 0.19608 1.13244 0.85922 0.97514 0.82974 1.23095 1.17233 1.00592 0.35673 0.26655 0.31673 1.15948 0.83077 0.83581 0.77031 0.88775 1.16577 0.93264 0.07417 0.37616 0.06405 1.17435 0.81397 0.72763 0.60843 0.82430 0.85508 0.91786 -0.01492 0.09240 0.19914 1.17421 0.81413 0.72209 0.64605 0.89247 0.89309 0.91599 0.18618 0.12663 0.20753 1.17438 0.81370 0.75753 0.42153 0.88358 0.93208 0.77759 -0.10012 -0.09971 0.10767 1.17432 0.81418 0.73345 0.61734 0.82167 0.89572 0.91896 0.04073 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-1.8216 3.3273 -99.8612 -98.1989 -91.9174 -11.1636 -6.0229 4.6809 -3.2020 -1.5397 4.7417 -11.1636 -6.0229 4.6809 -87.4147 47.6004 -0.9521 11.5084 21.5304 -20.7549 1.7147 -2.8629 -14.2143 -4.8751 -3528.7382 -1199.6195 -439.7816 -125.5301 -191.7869 -141.6585 11.7469 25.2517 -3.8321 -772.4337 -659.3322 -269.2855 18.3381 31.7439 1.6906 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 0 202.1445999999999 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.286382 0.000000 2.895031 4.927478 0.000000 4.330748 3.711564 1.481069 0.000000 5.016548 2.497581 2.622614 1.575860 0.000000 5.263953 3.591498 2.507702 1.530840 2.440394 0.000000 2.483902 5.737584 1.483133 2.482412 3.246974 3.835197 0.000000 2.483139 5.128296 1.483880 2.510644 3.163191 3.066138 2.443614 0.000000 6.285619 2.459019 3.623021 2.439959 2.442429 1.415426 4.864901 3.921991 0.000000 6.250079 1.259476 3.739271 2.493439 1.541821 2.379516 4.666016 4.047988 1.488685 0.000000 1.473001 7.134223 2.469898 3.814420 4.682847 4.945365 1.538487 2.873413 6.089356 6.041845 0.000000 1.473716 6.661152 2.466983 3.829766 4.625623 4.380597 2.871517 1.538170 5.374450 5.584416 2.408167 0.000000 5.593835 4.859945 3.124540 2.642294 3.822996 1.408929 4.493034 3.583883 2.449182 3.712763 5.297196 4.557318 0.000000 7.434506 3.123718 4.863785 3.783405 3.826447 2.469932 6.191734 5.005335 1.414280 2.613774 7.325240 6.365948 2.866269 0.000000 6.841613 5.215206 4.481524 3.893365 4.809505 2.426975 5.886836 4.721332 2.797399 4.271775 6.663988 5.670782 1.415228 2.457539 0.000000 7.666582 4.512440 5.198807 4.340339 4.815800 2.822470 6.611837 5.329799 2.423791 3.852137 7.561235 6.482610 2.471255 1.410361 1.422520 0.000000 4.815938 4.230353 2.074994 1.109689 2.195113 2.153052 2.598873 3.414199 3.066616 3.103177 3.971748 4.536176 3.022202 4.333048 4.281324 4.811492 0.000000 4.536301 2.885683 2.709713 2.227236 1.107151 3.104300 3.212591 2.780459 3.100522 2.164397 4.480522 4.187288 4.407335 4.405049 5.389625 5.393938 3.031187 0.000000 5.517929 2.784572 3.272453 2.261307 1.103471 3.303837 3.474594 4.024443 3.274020 2.185602 4.987786 5.379849 4.657721 4.610852 5.665114 5.650247 2.394736 1.774443 0.000000 3.433295 5.969444 2.121189 2.660776 3.515895 4.030505 1.107377 3.398887 5.091106 4.908563 2.174156 3.858574 4.644896 6.413922 6.049968 6.808710 2.291449 3.772793 3.496526 0.000000 2.771608 5.464184 2.165855 2.854741 3.042344 4.306677 1.118108 2.760071 5.080023 4.557402 2.173560 3.318108 5.202587 6.462432 6.544793 7.084378 3.079961 2.760991 3.102082 1.799327 0.000000 2.757917 4.789167 2.169345 2.890649 2.959078 3.601559 2.757399 1.117794 4.133770 3.891054 3.308648 2.166956 4.395023 5.267253 5.455245 5.831452 3.843794 2.216732 3.754645 3.774227 2.603075 0.000000 3.432571 4.913074 2.122798 2.705578 3.377104 2.659410 3.398634 1.105393 3.403250 3.840623 3.862740 2.174227 2.983851 4.261646 3.905553 4.460964 3.705717 3.117378 4.395629 4.226323 3.772300 1.798614 0.000000 2.061815 7.830532 3.435477 4.657312 5.357411 5.911314 2.193471 3.854654 7.005433 6.808443 1.102564 3.334836 6.335033 8.292218 7.719514 8.594342 4.688358 5.111786 5.479709 2.564505 2.473901 4.093286 4.894450 0.000000 2.122553 7.635489 2.746563 4.065838 5.217150 4.987310 2.177876 3.286846 6.273690 6.463233 1.111281 2.680774 5.053654 7.410690 6.391804 7.449020 4.098620 5.181135 5.578034 2.480706 3.093861 3.996956 4.081724 1.811462 0.000000 2.123486 7.180777 2.740795 4.077371 5.161634 4.408984 3.280419 2.179127 5.560089 6.023333 2.679733 1.111240 4.246186 6.434480 5.315321 6.317205 4.657894 4.920595 5.937357 4.069637 4.000918 3.090441 2.487639 3.666510 2.470288 0.000000 2.061298 7.086376 3.433241 4.680768 5.274489 5.096076 3.854397 2.192520 5.925456 6.108072 3.333850 1.102344 5.262711 6.809282 6.219975 6.929812 5.495409 4.670806 6.082731 4.892484 4.106641 2.468201 2.560931 4.112024 3.665479 1.811606 0.000000 5.137220 5.763669 2.958363 2.913815 4.347725 2.176498 4.188059 3.530086 3.442370 4.555156 4.749487 4.182573 1.094918 3.961166 2.193392 3.468466 3.125787 4.869578 5.114463 4.289495 5.072063 4.512707 3.107481 5.784761 4.313448 3.658744 4.982292 0.000000 8.278601 2.938675 5.756540 4.615753 4.334854 3.455694 7.026776 5.821876 2.177808 2.892802 8.218158 7.228001 3.961081 1.095070 3.462020 2.195650 5.161739 4.848211 5.019072 7.260649 7.171503 5.923988 5.092002 9.151157 8.383825 7.385920 7.593913 5.055922 0.000000 7.354231 6.303580 5.212999 4.806447 5.845904 3.422806 6.585021 5.417378 3.893400 5.366896 7.191117 6.149826 2.177238 3.442898 1.096070 2.178649 5.116662 6.401803 6.693137 6.723211 7.342024 6.250455 4.584163 8.256515 6.773429 5.620891 6.667866 2.526553 4.362086 0.000000 8.663652 5.264969 6.272110 5.435224 5.853002 3.917752 7.696480 6.329271 3.424330 4.775346 8.607016 7.423794 3.455313 2.178000 2.180890 1.095469 5.883939 6.406100 6.668985 7.892677 8.171735 6.818678 5.399466 9.652962 8.457701 7.213130 7.798618 4.364420 2.540306 2.496053 0.000000 0.9491380 0.3393663 0.2814513 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 8001 NPrTT= 40851 LenC2= 7417 LenP2D= 24998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.393696674852 -708.472454266732 -0.078757591880 -708.554768259602 -0.082313992869 -708.049587973273 0.505180286329 -708.571593755105 -0.522005781832 -708.622986534475 -0.051392779370 -708.623715065670 -0.000728531195 -708.623780661360 -0.000065595691 -708.623784949343 -0.000004287983 -708.623859177106 -0.000074227763 -708.623859188462 -0.000000011355 -708.623859376809 -0.000000188348 -708.623859426700 -0.000000049891 -708.623859438196 -0.000000011496 -708.623859438653 -0.000000000456 -708.623859438701 -0.000000000049 -708.623859438693 0.000000000008 -708.623859439 17 7.057288085039e+02 -3.840006865175e+03 1.331422485775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.77541093e-03 1.09543917e+00 -7.16679974e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014969376 -0.006537736 0.010868617 -0.041021647 -0.065202849 0.032372349 0.005317413 -0.008951063 0.000957714 0.001517333 0.004919780 -0.008411609 0.010256516 -0.002636418 -0.006210729 0.001574388 -0.015581201 -0.001153464 -0.001984665 0.010629387 -0.005889159 -0.005967074 0.010696977 -0.002704036 0.012133331 -0.001902643 -0.005435560 0.032131019 0.056654619 -0.026638179 0.006055834 -0.008500228 -0.004490718 -0.002133661 -0.002918269 0.009980558 0.003774476 0.009118219 -0.003418146 -0.013769551 -0.000120578 0.006610724 0.003775513 0.012834149 -0.004090368 -0.012097956 -0.003772557 0.006297641 0.002051596 0.001097062 0.008511142 -0.000514420 0.000516366 0.001589680 -0.002200222 -0.001720433 -0.000402056 -0.000552166 0.000751720 0.001806271 0.000304057 -0.001798833 0.003048175 0.002739102 -0.002237877 0.000365558 0.003709941 -0.001278473 -0.001480155 -0.001799520 0.000478054 -0.007244026 -0.002278016 0.002144486 -0.005829366 -0.005145117 0.004162059 -0.000730196 -0.006679403 0.003478350 0.000919106 0.002833452 0.002140397 -0.001715807 -0.001936327 -0.002282080 0.001492831 -0.001217088 0.003582951 -0.000253167 -0.003846516 0.002236663 0.001276377 0.065202849 0.012611729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.631301340185 -708.633798388446 -0.002497048260 -708.633801974697 -0.000003586251 -708.633800083607 0.000001891090 -708.633813150423 -0.000013066816 -708.633814484341 -0.000001333919 -708.633799620507 0.000014863835 -708.633799841289 -0.000000220782 -708.633799807743 0.000000033546 -708.633799853603 -0.000000045860 -708.633799855041 -0.000000001439 -708.633799855167 -0.000000000126 -708.633799855247 -0.000000000080 -708.633799855217 0.000000000030 -708.633799855 14 7.051489204592e+02 -3.813627215969e+03 1.318559897795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.762636 -18.754389 -14.005332 -9.989368 -9.951889 -9.944223 -9.943643 -9.930722 -9.929888 -9.927873 -9.927605 -9.924245 -9.923489 -9.921345 -9.921043 -9.908538 -0.948374 -0.936071 -0.855556 -0.802129 -0.744366 -0.705264 -0.697566 -0.668696 -0.646363 -0.593761 -0.591338 -0.571671 -0.538474 -0.508371 -0.503922 -0.464080 -0.450623 -0.433551 -0.426305 -0.424609 -0.417522 -0.412469 -0.404480 -0.395568 -0.375728 -0.372207 -0.361200 -0.353741 -0.351023 -0.346034 -0.341535 -0.327026 -0.321413 -0.318800 -0.309372 -0.300831 -0.261418 -0.242999 -0.239327 -0.210152 -0.203945 -0.177201 -0.096811 -0.056295 -0.009086 0.045697 0.073474 0.080974 0.089799 0.092496 0.094384 0.100891 0.104781 0.117262 0.121715 0.130679 0.131290 0.138683 0.145157 0.149220 0.154728 0.162307 0.165730 0.166542 0.175008 0.191496 0.196523 0.201730 0.205661 0.207669 0.217017 0.227872 0.232447 0.244431 0.255388 0.264488 0.273854 0.284376 0.289715 0.296590 0.303250 0.308636 0.315417 0.318202 0.331583 0.337824 0.339856 0.351745 0.353675 0.359852 0.365337 0.369263 0.377322 0.383098 0.394275 0.403095 0.406286 0.415454 0.425604 0.439831 0.444829 0.460331 0.468649 0.472392 0.475924 0.501217 0.508896 0.518773 0.534207 0.563044 0.565503 0.599208 0.612306 0.621044 0.655953 0.677614 0.687278 0.706668 0.715832 0.748322 0.767859 0.814249 0.827296 0.853189 0.871272 0.886397 0.891349 0.898647 0.916744 0.928621 0.954209 0.963415 0.964781 0.977639 1.003574 1.009074 1.022485 1.058485 1.065040 1.080092 1.092271 1.113830 1.124381 1.141387 1.143779 1.167922 1.176901 1.193316 1.235298 1.239616 1.288718 1.309273 1.437950 1.458636 1.491356 1.570351 1.689871 1.706095 22.296533 22.472625 22.498316 22.549230 22.564614 22.573615 22.590301 22.622897 22.649379 22.664822 22.691093 22.694388 22.782232 31.529708 41.519726 41.551650 29.118334 29.116982 22.048915 15.955446 15.958332 15.958401 15.958462 15.957329 15.952534 15.957229 15.956149 15.954410 15.956168 15.951534 15.954401 15.955057 2.643163 2.383195 1.785759 1.555683 1.515799 1.499351 1.642849 1.605337 1.639905 1.539368 1.692302 1.461553 1.475884 1.409285 1.307225 1.214156 1.303687 1.276027 1.256977 1.263169 1.386611 1.321599 1.323959 1.238144 1.423001 1.570790 1.313036 1.808199 1.295531 1.279842 1.406686 1.462365 1.166273 1.494467 1.544109 1.455570 2.036318 1.279287 1.290318 2.199107 2.276005 1.822886 1.719660 1.420116 1.735121 1.898254 1.181854 1.431935 1.389805 1.286152 1.373043 1.414873 1.365344 1.292677 1.282457 1.243859 1.451688 1.287768 1.140621 1.457508 1.600956 1.388246 1.656854 1.423960 1.459524 1.219880 1.288976 1.301175 1.593039 1.426598 1.311538 1.266192 1.493399 1.678419 1.422570 1.372546 1.393784 1.799339 1.971633 1.478025 1.629266 1.923952 1.638437 2.012525 1.560701 2.248351 1.851848 1.516533 1.815256 1.851696 1.948756 1.934385 1.933854 1.755078 1.797079 2.069075 2.009637 1.971580 1.892913 1.918416 2.190029 1.880390 1.968509 1.932799 2.034186 2.451843 1.844580 2.054175 2.435159 2.055167 1.961440 2.333360 2.979953 2.156295 2.104029 2.148499 2.342136 2.480098 2.488983 2.618477 2.542066 2.652542 2.561101 2.709130 2.740240 2.872184 2.909309 2.871606 2.826924 2.902435 2.826705 2.729606 2.881386 2.901297 3.004572 3.012954 2.980699 2.784661 2.820162 2.864637 2.793516 2.594315 2.694339 2.715865 2.717217 2.665939 2.597041 2.734444 2.720420 3.098199 2.673065 2.828577 3.571792 2.920391 2.885452 3.503349 5.168801 5.170737 57.411024 57.406008 57.411843 57.412300 57.406737 57.406120 57.384329 57.397240 57.390401 57.395732 57.384398 57.397750 57.387676 80.072289 105.847336 105.843295 7.051489204592D+02 PT1785.300S 2018-04-14T03:12:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.233580 -0.145736 -0.096915 -0.198246 -0.578378 0.331762 -0.348274 -0.343486 0.134706 -0.057578 -0.323994 -0.329775 -0.417414 -0.381568 -0.217993 -0.227827 0.243266 0.249893 0.257898 0.207922 0.203270 0.199563 0.229384 0.213834 0.194724 0.196098 0.215733 0.274398 0.275085 0.235013 0.238213 0.00000 -9.94422 -9.94364 -9.93072 -9.92989 -9.92787 -9.92760 -9.92425 -9.92349 -9.92134 -9.92104 -9.90854 -0.94837 -0.93607 -0.85556 -0.80213 -0.74437 -0.70526 -0.69757 -0.66870 -0.64636 -0.59376 -0.59134 -0.57167 -0.53847 -0.50837 -0.50392 -0.46408 -0.45062 -0.43355 -0.42631 -0.42461 -0.41752 -0.41247 -0.40448 -0.39557 -0.37573 -0.37221 -0.36120 -0.35374 -0.35102 -0.34603 -0.34154 -0.32703 -0.32141 -0.31880 -0.30937 -0.30083 -0.26142 -0.24300 -0.23933 -0.21015 -0.20395 -0.17720 -0.09681 -0.05629 -0.00909 0.04570 0.07347 0.08097 0.08980 0.09250 0.09438 0.10089 0.10478 0.11726 0.12171 0.13068 0.13129 0.13868 0.14516 0.14922 0.15473 0.16231 0.16573 0.16654 0.17501 0.19150 0.19652 0.20173 0.20566 0.20767 0.21702 0.22787 0.23245 0.24443 0.25539 0.26449 0.27385 0.28438 0.28972 0.29659 0.30325 0.30864 0.31542 0.31820 0.33158 0.33782 0.33986 0.35175 0.35368 0.35985 0.36534 0.36926 0.37732 0.38310 0.39427 0.40309 0.40629 0.41545 0.42560 0.43983 0.44483 0.46033 0.46865 0.47239 0.47592 0.50122 0.50890 0.51877 0.53421 0.56304 0.56550 0.59921 0.61231 0.62104 0.65595 0.67761 0.68728 0.70667 0.71583 0.74832 0.76786 0.81425 0.82730 0.85319 0.87127 0.88640 0.89135 0.89865 0.91674 0.92862 0.95421 0.96342 0.96478 0.97764 1.00357 1.00907 1.02248 1.05849 1.06504 1.08009 1.09227 1.11383 1.12438 1.14139 1.14378 1.16792 1.17690 1.19332 1.23530 1.23962 1.28872 1.30927 1.43795 1.45864 1.49136 1.57035 1.68987 1.70610 22.29653 22.47263 22.49832 22.54923 22.56461 22.57361 22.59030 22.62290 22.64938 22.66482 22.69109 22.69439 22.78223 31.52971 41.51973 41.55165 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 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 -18.76264 -18.75439 -14.00533 -9.98937 -9.95189 -9.94422 -9.94364 -9.93072 -9.92989 -9.92787 -9.92760 -9.92425 -9.92349 -9.92134 -9.92104 -9.90854 -0.94837 -0.93607 -0.85556 -0.80213 -0.74437 -0.70526 -0.69757 -0.66870 -0.64636 -0.59376 -0.59134 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85934 0.95044 0.90221 1.11486 1.29846 0.98593 0.34966 0.44817 0.20426 1.13254 0.85914 0.97850 0.85586 1.22902 1.15954 0.97682 0.36437 0.29134 0.34260 1.15937 0.83092 0.82711 0.74609 0.89432 1.18411 0.94114 0.06740 0.38851 0.06115 1.17436 0.81398 0.72898 0.60529 0.82120 0.85068 0.92317 -0.01679 0.10044 0.18379 1.17424 0.81414 0.72187 0.65779 0.87566 0.89246 0.91727 0.16633 0.13180 0.21841 1.17441 0.81372 0.75668 0.44266 0.88803 0.92864 0.76155 -0.11928 -0.10121 0.13789 1.17431 0.81420 0.73364 0.61381 0.82549 0.89947 0.91504 0.04129 0.15663 0.17135 1.17430 0.81420 0.73191 0.62084 0.92307 0.92542 0.79526 0.11860 0.17100 0.07013 1.17435 0.81378 0.75263 0.46316 0.91152 0.90635 0.79965 -0.09069 -0.05525 0.17653 1.17466 0.81372 0.79094 0.36704 0.88531 0.88737 0.68238 0.14911 0.11363 0.17660 1.17441 0.81414 0.74362 0.61783 0.92892 0.94045 0.71669 0.14760 0.16887 0.06420 1.17441 0.81414 0.74451 0.61541 0.76698 0.89427 0.92371 0.06313 0.14476 0.18035 1.17437 0.81401 0.75167 0.55597 0.91434 0.92626 0.77921 0.14457 0.11538 0.23317 1.17440 0.81399 0.75558 0.55987 0.91372 0.92939 0.76110 0.14306 0.10370 0.21190 1.17445 0.81413 0.75915 0.52766 0.89305 0.94073 0.75663 -0.00871 0.15301 0.20504 1.17442 0.81415 0.75591 0.53581 0.91467 0.91314 0.77402 0.13189 -0.00706 0.21775 0.51373 0.24168 0.50534 0.24232 0.50814 0.23829 0.51385 0.27832 0.51070 0.28868 0.51126 0.29489 0.51271 0.25787 0.51559 0.26874 0.51213 0.29673 0.51208 0.29574 0.51552 0.26705 0.51291 0.21724 0.51152 0.21370 0.51531 0.25306 0.51497 0.24954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.245766 -0.189728 -0.100105 -0.185102 -0.569965 0.316920 -0.345228 -0.344731 0.147966 -0.040742 -0.316736 -0.321678 -0.408933 -0.366718 -0.215144 -0.224702 0.244587 0.252342 0.253578 0.207834 0.200629 0.193852 0.229418 0.215664 0.191136 0.192179 0.217433 0.269849 0.274784 0.231625 0.235481 0.00000 1.18645321e-01 1.24096920e+00 -5.76648446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3016 3.1542 -1.4657 3.4912 -102.7435 -99.3419 -91.4707 -13.3113 -6.7778 3.4972 -4.8915 -1.4899 6.3813 -13.3113 -6.7778 3.4972 -93.6753 56.3992 3.7679 18.7749 26.9428 -21.4566 7.0145 -3.9237 -7.6058 -3.6850 -3754.6988 -1267.2733 -401.8419 -205.0754 -209.3503 -207.9890 -13.8516 17.4082 -20.1855 -839.2058 -674.0568 -268.8138 7.6491 18.8055 -6.0262 0 -708.6337999 4.274E-9 2.087E-4 -3.6366739,-1.1076937,4.7443676,-9.8966385,-5.0391252,2.6001127 C01 [X(C13H15N1O2)] 0.1186453 1.2409692 -0.5766484 @ -0.000108448 0.000120959 -0.000069444 -0.000468570 -0.000548798 0.000191414 -0.000031418 0.000440777 -0.000080006 -0.000434079 -0.000591095 -0.000041272 0.000492499 0.000396218 -0.000409566 0.000027599 -0.000150193 -0.000022682 0.000388523 -0.000311777 -0.000418770 -0.000178544 0.000024836 0.000551181 -0.000015013 0.000449272 0.000013531 0.000223581 0.000129031 -0.000079410 0.000026923 -0.000146093 0.000504655 0.000363752 -0.000342023 -0.000195305 0.000146837 -0.000061957 -0.000000847 0.000101993 -0.000374992 -0.000003399 -0.000202667 0.000086319 0.000059808 -0.000019436 0.000251328 -0.000025279 0.000064468 0.000073556 0.000119092 -0.000059474 -0.000003082 0.000143922 -0.000075890 -0.000022493 -0.000019042 -0.000008723 0.000099102 0.000103072 -0.000033103 0.000036274 0.000089725 0.000049892 -0.000037232 -0.000123408 0.000067306 0.000014393 -0.000111381 -0.000013195 0.000057871 -0.000116665 -0.000030187 0.000071603 -0.000113441 -0.000085306 0.000113554 0.000012990 -0.000107334 0.000083556 0.000020065 0.000014918 0.000081209 -0.000010588 -0.000093480 0.000071834 0.000022306 0.000071414 0.000048379 -0.000020767 -0.000074841 -0.000060335 0.000029511 202.1445999999999 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288853 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18771.inp" -scrdir="/scratch/" chk=000288853-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 000288853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000603 0.000213 0.023369 0.009691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.633942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.2845788262 190 444 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.286382 0.000000 2.895031 4.927478 0.000000 4.330748 3.711564 1.481068 0.000000 5.016548 2.497582 2.622613 1.575860 0.000000 5.263953 3.591498 2.507702 1.530840 2.440393 0.000000 2.483902 5.737584 1.483134 2.482413 3.246974 3.835198 0.000000 2.483139 5.128296 1.483879 2.510644 3.163190 3.066138 2.443614 0.000000 6.285619 2.459019 3.623021 2.439959 2.442429 1.415426 4.864901 3.921991 0.000000 6.250079 1.259476 3.739271 2.493439 1.541822 2.379515 4.666016 4.047988 1.488684 0.000000 1.473002 7.134223 2.469899 3.814421 4.682847 4.945366 1.538487 2.873413 6.089356 6.041846 0.000000 1.473715 6.661152 2.466983 3.829766 4.625622 4.380597 2.871517 1.538171 5.374451 5.584416 2.408167 0.000000 5.593835 4.859946 3.124540 2.642293 3.822996 1.408929 4.493034 3.583883 2.449182 3.712763 5.297196 4.557317 0.000000 7.434506 3.123718 4.863785 3.783405 3.826448 2.469932 6.191734 5.005335 1.414280 2.613774 7.325241 6.365948 2.866270 0.000000 6.841613 5.215207 4.481524 3.893365 4.809505 2.426975 5.886836 4.721332 2.797399 4.271775 6.663989 5.670783 1.415229 2.457540 0.000000 7.666582 4.512441 5.198807 4.340339 4.815800 2.822470 6.611837 5.329799 2.423791 3.852137 7.561235 6.482611 2.471256 1.410362 1.422519 0.000000 4.815938 4.230353 2.074994 1.109690 2.195113 2.153052 2.598873 3.414198 3.066617 3.103178 3.971748 4.536176 3.022203 4.333049 4.281325 4.811493 0.000000 4.536301 2.885683 2.709713 2.227236 1.107151 3.104299 3.212591 2.780459 3.100522 2.164397 4.480523 4.187288 4.407335 4.405049 5.389625 5.393938 3.031187 0.000000 5.517928 2.784571 3.272453 2.261307 1.103471 3.303836 3.474594 4.024442 3.274019 2.185602 4.987786 5.379849 4.657721 4.610852 5.665114 5.650247 2.394736 1.774443 0.000000 3.433294 5.969444 2.121189 2.660776 3.515894 4.030505 1.107376 3.398886 5.091106 4.908563 2.174156 3.858573 4.644895 6.413922 6.049968 6.808710 2.291449 3.772793 3.496526 0.000000 2.771608 5.464184 2.165855 2.854741 3.042344 4.306676 1.118108 2.760071 5.080023 4.557403 2.173560 3.318108 5.202587 6.462432 6.544793 7.084378 3.079960 2.760991 3.102081 1.799326 0.000000 2.757917 4.789167 2.169345 2.890649 2.959078 3.601558 2.757399 1.117793 4.133770 3.891054 3.308648 2.166956 4.395023 5.267253 5.455245 5.831452 3.843794 2.216732 3.754645 3.774226 2.603075 0.000000 3.432571 4.913074 2.122798 2.705578 3.377104 2.659410 3.398635 1.105393 3.403250 3.840623 3.862741 2.174227 2.983851 4.261647 3.905553 4.460964 3.705717 3.117378 4.395629 4.226323 3.772300 1.798614 0.000000 2.061815 7.830532 3.435477 4.657312 5.357410 5.911314 2.193471 3.854654 7.005433 6.808443 1.102563 3.334835 6.335032 8.292218 7.719514 8.594342 4.688357 5.111786 5.479709 2.564505 2.473901 4.093285 4.894450 0.000000 2.122552 7.635490 2.746564 4.065839 5.217150 4.987310 2.177876 3.286847 6.273691 6.463233 1.111281 2.680774 5.053654 7.410691 6.391805 7.449020 4.098620 5.181135 5.578034 2.480706 3.093860 3.996956 4.081725 1.811461 0.000000 2.123486 7.180777 2.740796 4.077371 5.161634 4.408984 3.280420 2.179127 5.560090 6.023334 2.679734 1.111240 4.246186 6.434481 5.315321 6.317206 4.657894 4.920595 5.937358 4.069638 4.000918 3.090441 2.487640 3.666510 2.470288 0.000000 2.061298 7.086376 3.433241 4.680768 5.274488 5.096075 3.854398 2.192520 5.925456 6.108072 3.333850 1.102344 5.262710 6.809282 6.219975 6.929812 5.495409 4.670805 6.082731 4.892484 4.106641 2.468201 2.560931 4.112024 3.665479 1.811606 0.000000 5.137219 5.763670 2.958362 2.913814 4.347724 2.176498 4.188059 3.530085 3.442370 4.555155 4.749488 4.182572 1.094917 3.961166 2.193392 3.468466 3.125787 4.869577 5.114462 4.289494 5.072062 4.512706 3.107481 5.784761 4.313449 3.658744 4.982292 0.000000 8.278601 2.938676 5.756539 4.615753 4.334854 3.455694 7.026776 5.821876 2.177807 2.892801 8.218159 7.228001 3.961082 1.095069 3.462020 2.195651 5.161739 4.848211 5.019072 7.260648 7.171503 5.923988 5.092002 9.151157 8.383826 7.385921 7.593913 5.055922 0.000000 7.354230 6.303581 5.212999 4.806447 5.845904 3.422807 6.585021 5.417377 3.893401 5.366896 7.191117 6.149826 2.177238 3.442899 1.096071 2.178649 5.116663 6.401802 6.693137 6.723210 7.342024 6.250455 4.584163 8.256515 6.773429 5.620891 6.667866 2.526553 4.362087 0.000000 8.663652 5.264969 6.272110 5.435224 5.853002 3.917752 7.696480 6.329271 3.424330 4.775345 8.607017 7.423794 3.455314 2.178000 2.180890 1.095469 5.883939 6.406099 6.668985 7.892677 8.171735 6.818678 5.399466 9.652961 8.457701 7.213131 7.798619 4.364420 2.540306 2.496054 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:15,16,13,14,7,8,11,12,5,6,9,4,10,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,15.1/rA:31OO1NCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s6;s2s5s9;s1s7;s1s8;s6;s9;s13;s14s15;s4;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9491380 0.3393663 0.2814513 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= 8001 NPrTT= 40851 LenC2= 7417 LenP2D= 24998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.410383441292 -708.482953205442 -0.072569764150 -708.539062192928 -0.056108987486 -708.130332337878 0.408729855050 -708.599930272721 -0.469597934843 -708.633417725692 -0.033487452971 -708.633850850338 -0.000433124645 -708.633871878920 -0.000021028583 -708.633879915470 -0.000008036550 -708.633793400743 0.000086514727 -708.633792986664 0.000000414079 -708.633793608054 -0.000000621390 -708.633793623419 -0.000000015365 -708.633793654699 -0.000000031280 -708.633793655440 -0.000000000741 -708.633793655468 -0.000000000028 -708.633793655482 -0.000000000014 -708.633793655 17 7.051489620048e+02 -3.813627356234e+03 1.318560021748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 3.44D+02 9.88D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 7.16D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 3.29D-01 7.11D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.43D-04 1.05D-03. 62 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 2.77D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 3.51D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 9.80D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.163 -6.632 161.676 16.928 4.312 102.074 289.669 3.065 331.064 46.129 26.436 179.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1959.800S 2018-04-14T03:21:03.000+02:00 -18.76263 -18.75439 -14.00532 -9.98937 -9.95189 -9.94422 -9.94364 -9.93072 -9.92989 -9.92787 -9.92760 -9.92425 -9.92349 -9.92135 -9.92104 -9.90854 -0.94837 -0.93606 -0.85555 -0.80213 -0.74436 -0.70526 -0.69757 -0.66870 -0.64636 -0.59376 -0.59134 -0.57167 -0.53847 -0.50837 -0.50392 -0.46407 -0.45062 -0.43355 -0.42630 -0.42461 -0.41752 -0.41247 -0.40448 -0.39557 -0.37573 -0.37221 -0.36120 -0.35374 -0.35102 -0.34603 -0.34154 -0.32703 -0.32141 -0.31880 -0.30937 -0.30083 -0.26141 -0.24300 -0.23933 -0.21015 -0.20394 -0.17719 -0.09681 -0.05629 -0.00909 0.04570 0.07348 0.08098 0.08980 0.09250 0.09438 0.10090 0.10478 0.11727 0.12171 0.13067 0.13129 0.13868 0.14516 0.14922 0.15473 0.16231 0.16573 0.16654 0.17501 0.19150 0.19654 0.20173 0.20566 0.20767 0.21702 0.22787 0.23245 0.24443 0.25539 0.26449 0.27385 0.28439 0.28971 0.29661 0.30325 0.30863 0.31543 0.31820 0.33158 0.33782 0.33986 0.35176 0.35368 0.35985 0.36535 0.36925 0.37732 0.38309 0.39428 0.40309 0.40628 0.41546 0.42560 0.43983 0.44483 0.46033 0.46864 0.47241 0.47594 0.50122 0.50889 0.51879 0.53421 0.56304 0.56550 0.59919 0.61231 0.62104 0.65594 0.67760 0.68731 0.70666 0.71582 0.74832 0.76787 0.81426 0.82729 0.85321 0.87129 0.88641 0.89134 0.89865 0.91676 0.92862 0.95420 0.96342 0.96477 0.97763 1.00356 1.00907 1.02249 1.05849 1.06504 1.08008 1.09227 1.11383 1.12439 1.14139 1.14378 1.16792 1.17690 1.19331 1.23530 1.23963 1.28871 1.30927 1.43799 1.45863 1.49135 1.57036 1.68985 1.70611 22.29653 22.47263 22.49831 22.54923 22.56461 22.57361 22.59030 22.62290 22.64938 22.66482 22.69109 22.69439 22.78223 31.52972 41.51973 41.55165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.245753 -0.189757 -0.100165 -0.184954 -0.570128 0.316696 -0.345116 -0.344818 0.147909 -0.040573 -0.316884 -0.321628 -0.408800 -0.366665 -0.215136 -0.224690 0.244585 0.252371 0.253600 0.207809 0.200636 0.193853 0.229422 0.215688 0.191182 0.192170 0.217440 0.269833 0.274773 0.231629 0.235469 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 O O N C C C C C C C C C C C C C -0.245753 -0.189757 -0.100165 0.059631 -0.064157 0.316696 0.063329 0.078457 0.147909 -0.040573 0.089987 0.087982 -0.138967 -0.091892 0.016494 0.010779 0.00000 -2.05515668e-01 -1.18181602e+00 -6.69252640e-01 1.76162968e+02 -6.63193607e+00 1.61676025e+02 1.69279114e+01 4.31245501e+00 1.02074383e+02 -12.0773 -6.5150 -5.0922 -0.0006 -0.0003 0.0005 35.0049 56.2945 65.7715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9635 56.2666 65.7674 121.3149 150.1824 212.9639 217.0213 231.4072 255.2999 299.3478 332.3126 395.8171 404.2443 451.3808 467.4697 501.0657 517.0348 534.2589 568.6600 581.2822 628.9850 648.2774 717.4060 744.0447 774.2696 777.6959 799.5834 834.9032 845.7109 892.9836 901.4497 934.9913 967.9025 985.1966 1004.0160 1004.4610 1008.2384 1026.5445 1036.8887 1052.1775 1078.4869 1082.0494 1102.6212 1117.8487 1139.4671 1159.4083 1169.0630 1174.6518 1191.2316 1209.3150 1234.3288 1246.0682 1268.6316 1278.2503 1281.1281 1298.0571 1323.0595 1338.8596 1357.7723 1370.8030 1374.8329 1398.7697 1430.7969 1442.7695 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