Gaussian 09 GINC-KIMIK2077 CBGUSER 000211206 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27090.inp" -scrdir="/scratch/" chk=000211206.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 000211206 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 8 11 12 4 5 8 13 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.2249 1.3993 1.4759 1.4811 1.5413 1.5384 1.5315 1.1226 1.5349 1.1082 1.1076 1.5349 1.112 1.106 1.5262 1.1072 1.1121 1.5268 1.1093 1.1067 1.0953 1.0964 1.0957 1.0956 1.0955 1.097 1.1036 1.1063 1.1036 1.1013 1.1009 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 4 4 4 5 5 8 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 5 8 13 8 13 13 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 124.4526 119.4224 115.4114 112.7583 108.9958 107.54 109.3489 108.1094 110.0568 113.8216 109.0633 108.8902 109.5132 109.4678 105.7707 111.9313 109.3824 109.6458 109.5636 110.1026 106.0405 111.6173 110.0036 109.9055 109.8736 110.0852 105.1592 111.4494 109.5715 110.2764 109.5527 109.7278 106.1197 118.6885 123.1699 118.1316 111.829 110.8775 111.6976 107.3975 107.6162 107.1892 111.1793 111.7872 111.3946 107.5538 107.2917 107.4071 110.402 110.9192 111.4284 107.458 108.2169 108.2803 110.4539 111.4519 109.8105 109.2322 107.8814 107.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 3 1 3 28 29 30 28 29 30 31 32 33 31 32 33 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 173.8283 -7.2877 3.9672 -177.1488 145.3041 26.3017 -94.4124 -44.4694 -163.4718 75.8141 -124.6321 113.7479 -5.7718 64.6158 -57.0043 -176.5239 -57.6966 179.6957 64.7238 63.9311 -58.6766 -173.6485 -176.7814 60.6109 -54.361 -163.5409 74.837 -41.051 75.0315 -46.5905 -162.4786 -44.7876 -166.4096 77.7024 -82.8548 98.3147 40.8213 -138.0091 159.4358 -19.3947 -172.2378 65.5265 -49.8012 -49.8774 -172.1131 72.5592 65.6601 -56.5756 -171.9033 179.5496 -59.0303 57.4238 -58.9327 62.4874 178.9416 57.3202 178.7403 -64.8055 -59.0545 -178.8897 61.6265 63.2559 -56.5793 -176.0631 178.6121 58.7769 -60.7069 179.6497 -60.1381 60.0352 58.2186 178.4308 -61.3958 -57.9085 62.3037 -177.523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 6555 NPrTT= 32193 LenC2= 6234 LenP2D= 20746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00228 0.00273 0.00298 0.00392 0.00407 0.00411 0.00441 0.00619 0.01016 0.02076 0.03339 0.03514 0.03553 0.03585 0.03786 0.04370 0.04702 0.04788 0.04807 0.04877 0.04891 0.05493 0.05508 0.05538 0.05574 0.05864 0.07094 0.07212 0.07333 0.07529 0.08271 0.08302 0.08400 0.08816 0.11831 0.12141 0.12209 0.12531 0.15638 0.15754 0.15931 0.15997 0.16001 0.16001 0.16003 0.16010 0.16034 0.16069 0.16177 0.16215 0.17448 0.18157 0.21287 0.21953 0.22038 0.23042 0.23716 0.25277 0.27209 0.28725 0.28930 0.29129 0.29614 0.29776 0.30162 0.30986 0.31533 0.32367 0.32439 0.32555 0.32732 0.32860 0.32891 0.32921 0.33017 0.33054 0.33241 0.33261 0.33328 0.33485 0.33549 0.34043 0.34099 0.34168 0.34182 0.34202 0.34613 0.34927 0.35253 0.44295 0.50070 0.77365 RFO step: Lambda=-8.52417421D-09. 1 2 0.00039838 0.00000013 0.00000010 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.40912 2.64247 2.77662 2.78571 2.95681 2.92593 2.92127 2.09631 2.92280 2.09733 2.09730 2.91998 2.08833 2.09782 2.91789 2.09105 2.09112 2.91728 2.09221 2.09876 2.09180 2.08902 2.09181 2.08941 2.09172 2.08999 2.09415 2.07466 2.09532 2.09273 2.09301 2.07902 2.20589 2.07313 2.00398 1.95802 1.91879 1.87647 1.92636 1.87157 1.91099 2.00604 1.91541 1.88367 1.89370 1.90237 1.85694 1.98053 1.90140 1.89175 1.89883 1.90970 1.87905 1.95381 1.91367 1.91422 1.90873 1.91849 1.85213 1.96356 1.89963 1.91196 1.90894 1.91080 1.86639 2.10134 2.11131 2.07001 1.94032 1.94266 1.93959 1.88041 1.87810 1.87988 1.94561 1.93999 1.93256 1.88194 1.88132 1.87978 1.92360 1.94875 1.93162 1.88849 1.88180 1.88761 1.92991 1.93053 1.88750 1.89440 1.91085 1.91060 3.12818 0.02094 0.00805 -3.09919 2.17085 0.07142 -2.03233 -0.99147 -3.09090 1.08853 -2.09456 2.08954 -0.00254 1.06607 -1.03302 -3.12510 -1.05112 3.09237 1.07563 1.09948 -1.04022 -3.05696 -3.10464 1.03885 -0.97789 -2.89467 1.27036 -0.76958 1.24218 -0.87597 -2.91592 -0.83824 -2.95639 1.28685 -1.71390 1.39314 0.45516 -2.72099 2.51149 -0.66466 -3.09292 1.06867 -0.95855 -0.94160 -3.06320 1.19277 1.07368 -1.04791 -3.07513 3.11700 -1.04763 0.98744 -1.04659 1.07196 3.10703 1.00196 3.12051 -1.12761 -1.03258 -3.12903 1.05887 1.09185 -1.00460 -3.09988 3.11867 1.02222 -1.07306 3.14126 -1.04177 1.04692 1.02803 3.12819 -1.06631 -1.01170 1.08846 -3.10604 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00004 -0.00005 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00029 0.00039 -0.00017 -0.00008 -0.00089 -0.00091 -0.00089 -0.00044 -0.00046 -0.00044 0.00056 0.00054 0.00053 0.00015 0.00013 0.00012 -0.00012 -0.00008 -0.00009 -0.00023 -0.00019 -0.00020 -0.00016 -0.00011 -0.00012 0.00010 0.00007 0.00008 0.00019 0.00016 0.00018 0.00013 0.00010 0.00012 0.00007 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0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00008 -0.00005 0.00002 0.00064 0.00082 -0.00022 -0.00004 -0.00117 -0.00119 -0.00117 -0.00034 -0.00035 -0.00034 0.00078 0.00069 0.00071 0.00001 -0.00007 -0.00006 -0.00035 -0.00031 -0.00035 -0.00036 -0.00032 -0.00036 -0.00031 -0.00028 -0.00031 0.00020 0.00022 0.00023 0.00013 0.00015 0.00016 0.00020 0.00022 0.00023 -0.00023 -0.00041 -0.00026 -0.00044 -0.00033 -0.00051 -0.00027 -0.00034 -0.00029 -0.00025 -0.00032 -0.00027 -0.00024 -0.00031 -0.00025 -0.00027 -0.00029 -0.00026 -0.00022 -0.00023 -0.00021 -0.00026 -0.00028 -0.00025 -0.00009 -0.00008 -0.00008 -0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 2.40915 2.64248 2.77665 2.78569 2.95676 2.92593 2.92122 2.09635 2.92282 2.09732 2.09729 2.92001 2.08834 2.09781 2.91789 2.09105 2.09113 2.91730 2.09220 2.09876 2.09179 2.08902 2.09181 2.08942 2.09172 2.08999 2.09415 2.07465 2.09530 2.09273 2.09299 2.07902 2.20583 2.07318 2.00401 1.95795 1.91890 1.87651 1.92633 1.87155 1.91096 2.00601 1.91546 1.88365 1.89366 1.90240 1.85697 1.98060 1.90145 1.89169 1.89875 1.90971 1.87905 1.95386 1.91371 1.91420 1.90875 1.91847 1.85209 1.96352 1.89958 1.91200 1.90897 1.91079 1.86641 2.10141 2.11126 2.06999 1.94031 1.94265 1.93961 1.88041 1.87810 1.87987 1.94562 1.93999 1.93258 1.88194 1.88129 1.87979 1.92359 1.94871 1.93161 1.88853 1.88181 1.88763 1.92993 1.93050 1.88747 1.89448 1.91080 1.91062 3.12882 0.02176 0.00783 -3.09923 2.16968 0.07024 -2.03351 -0.99181 -3.09125 1.08819 -2.09378 2.09023 -0.00184 1.06609 -1.03309 -3.12516 -1.05147 3.09205 1.07527 1.09912 -1.04054 -3.05732 -3.10495 1.03857 -0.97821 -2.89447 1.27058 -0.76936 1.24231 -0.87583 -2.91576 -0.83804 -2.95618 1.28707 -1.71413 1.39273 0.45490 -2.72143 2.51116 -0.66516 -3.09320 1.06833 -0.95884 -0.94186 -3.06352 1.19250 1.07344 -1.04822 -3.07539 3.11673 -1.04792 0.98718 -1.04681 1.07173 3.10682 1.00170 3.12023 -1.12786 -1.03268 -3.12911 1.05880 1.09184 -1.00460 -3.09987 3.11859 1.02216 -1.07312 3.14122 -1.04180 1.04690 1.02805 3.12821 -1.06627 -1.01172 1.08844 -3.10604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001616 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.666693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 8 11 12 4 5 8 13 6 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.2749 1.3983 1.4693 1.4741 1.5647 1.5483 1.5459 1.1093 1.5467 1.1099 1.1098 1.5452 1.1051 1.1101 1.5441 1.1065 1.1066 1.5438 1.1071 1.1106 1.1069 1.1055 1.1069 1.1057 1.1069 1.106 1.1082 1.0979 1.1088 1.1074 1.1076 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 11 4 4 4 5 5 8 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 5 8 13 8 13 13 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 126.3883 118.7817 114.8197 112.1861 109.9383 107.5137 110.3723 107.2333 109.4916 114.9379 109.7447 107.9266 108.5011 108.998 106.3951 113.476 108.9425 108.389 108.7952 109.4176 107.6618 111.9452 109.6454 109.677 109.3624 109.9216 106.1195 112.504 108.8406 109.5473 109.374 109.4805 106.9362 120.398 120.9694 118.6028 111.172 111.3061 111.1305 107.7398 107.607 107.7092 111.4752 111.1531 110.7274 107.8274 107.7917 107.7036 110.2141 111.6549 110.6735 108.2027 107.8192 108.1521 110.5758 110.6109 108.1459 108.5412 109.4834 109.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 3 1 3 28 29 30 28 29 30 31 32 33 31 32 33 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 179.2315 1.1996 0.4614 -177.5706 124.3807 4.0923 -116.4441 -56.8069 -177.0953 62.3683 -120.0092 119.7216 -0.1457 61.0816 -59.1876 -179.0549 -60.2247 177.1796 61.6289 62.9956 -59.6002 -175.1508 -177.8827 59.5216 -56.0291 -165.8525 72.7863 -44.0939 71.1717 -50.1895 -167.0698 -48.0277 -169.3889 73.7309 -98.199 79.8213 26.0786 -155.9011 143.8978 -38.0819 -177.2115 61.2302 -54.9208 -53.95 -175.5082 68.3407 61.5172 -60.0411 -176.1921 178.5912 -60.0249 56.5759 -59.9652 61.4187 178.0196 57.408 178.7919 -64.6072 -59.1626 -179.2801 60.669 62.5584 -57.5592 -177.61 178.6864 58.5689 -61.4819 179.9807 -59.689 59.984 58.9015 179.2318 -61.0951 -57.9663 62.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259233 0.000000 2.428671 2.514809 0.000000 3.179845 3.379152 1.541304 0.000000 2.873508 3.686109 1.538420 2.564547 0.000000 3.151291 4.168193 2.577282 1.534864 3.074499 0.000000 3.535615 3.995419 2.546834 3.906605 1.534859 4.574948 0.000000 1.224911 1.399317 1.531452 2.501520 2.504649 3.058660 3.148315 0.000000 4.482452 5.276506 3.919498 2.532043 4.529279 1.526238 6.043189 4.376482 0.000000 4.613936 5.443426 3.902455 5.077502 2.530020 5.482626 1.526850 4.499421 6.923373 0.000000 3.633416 1.475946 2.963868 3.648390 4.298897 4.811415 4.516989 2.544269 5.736213 6.039176 0.000000 2.724684 1.481118 3.883978 4.636090 4.904562 5.131832 5.111262 2.487580 6.136788 6.443923 2.499652 0.000000 3.298272 2.610911 1.122609 2.163049 2.168093 3.516563 2.657807 2.187422 4.692440 4.107902 2.504278 4.085834 0.000000 3.520659 3.165878 2.172442 1.108207 3.510475 2.172613 4.698565 2.717598 2.698468 5.997912 3.183298 4.334147 2.483378 0.000000 4.186880 4.277302 2.169767 1.107631 2.840142 2.171597 4.128951 3.458874 2.822230 5.167429 4.290057 5.623087 2.438533 1.766974 0.000000 2.498023 3.981142 2.176843 2.934102 1.111966 2.876604 2.176064 2.633723 4.365461 2.767577 4.889572 4.970771 3.083157 3.901557 3.396866 0.000000 3.852165 4.599915 2.175765 2.674826 1.105964 3.156529 2.178490 3.447934 4.426449 2.760735 5.015179 5.895010 2.617999 3.718629 2.520442 1.771793 0.000000 3.482840 4.822412 2.878736 2.178177 2.783840 1.107230 4.296327 3.544076 2.168942 4.925279 5.535315 5.818184 3.853122 3.089065 2.487392 2.407483 2.656233 0.000000 2.392798 3.746651 2.758544 2.180545 3.292980 1.112067 4.659653 2.644633 2.175281 5.594014 4.669246 4.451450 3.799750 2.597077 3.091356 2.855225 3.693107 1.762565 0.000000 3.076002 3.470060 2.783812 4.278382 2.174202 4.895442 1.109335 2.810740 6.401627 2.166940 4.177783 4.365016 2.932039 4.921359 4.733667 2.524189 3.093593 4.761623 4.736693 0.000000 4.248377 4.148433 2.780974 4.110468 2.181239 5.077478 1.106672 3.577628 6.456769 2.167194 4.301479 5.377151 2.424751 4.777856 4.158220 3.098043 2.553718 4.909983 5.294123 1.771175 0.000000 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AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320486 0.000000 2.458289 2.532737 0.000000 3.361501 3.254037 1.564675 0.000000 2.822049 3.801776 1.548333 2.583641 0.000000 3.410376 4.001790 2.623203 1.546682 3.142245 0.000000 3.340133 4.254670 2.586713 3.959621 1.545187 4.648908 0.000000 1.274852 1.398333 1.545870 2.547071 2.540376 3.123664 3.175539 0.000000 4.848058 5.132580 3.983839 2.561531 4.577333 1.544079 6.108473 4.505126 0.000000 4.456078 5.732897 3.959656 5.137312 2.568424 5.577104 1.543758 4.566534 6.985048 0.000000 3.702299 1.469323 3.015241 3.461586 4.467655 4.561930 4.912302 2.559697 5.443626 6.453402 0.000000 2.759902 1.474133 3.889375 4.551042 4.983231 4.992646 5.293170 2.472520 6.047560 6.674980 2.479996 0.000000 3.278873 2.695220 1.109320 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2.824160 4.326033 2.172169 4.937668 1.107150 2.830811 6.460571 2.177831 4.657780 4.604335 3.011305 5.000847 4.762203 2.499123 3.090103 4.725064 4.852735 0.000000 4.044594 4.388796 2.809601 4.173217 2.183907 5.161751 1.110618 3.569266 6.534982 2.181789 4.730323 5.532512 2.470493 4.844961 4.216230 3.089364 2.544965 4.965980 5.427779 1.782035 0.000000 5.594507 5.797326 4.307931 2.822299 4.774105 2.200928 6.301161 5.136637 1.106930 7.088686 5.933951 6.861272 4.909875 3.079362 2.616775 4.731492 4.412240 2.549819 3.111528 6.820067 6.623499 0.000000 5.279869 5.866495 4.814344 3.527471 5.227207 2.201509 6.753142 5.175825 1.105461 7.493775 6.337482 6.617993 5.670228 3.769928 3.816153 4.826496 5.148370 2.518969 2.533956 7.060295 7.304574 1.786905 0.000000 5.108147 4.953847 4.286840 2.833582 5.183970 2.200410 6.659963 4.628462 1.106939 7.697007 5.086540 5.779896 4.913204 2.555911 3.198703 5.097336 5.183237 3.105776 2.550666 6.918827 6.991751 1.786584 1.786564 0.000000 5.124577 6.286168 4.782775 6.079376 3.533479 6.607474 2.203514 5.248385 8.040529 1.105670 6.973878 7.130595 4.831762 6.944732 6.139115 3.813337 3.811149 6.053344 6.764282 2.530303 2.527743 8.155954 8.568079 8.709935 0.000000 5.202743 6.360735 4.274223 5.226926 2.835535 5.684131 2.200378 5.177802 6.959301 1.106892 6.934699 7.438848 4.411628 6.211702 5.041625 3.173965 2.604771 4.999672 6.092802 3.106612 2.551829 6.892476 7.482332 7.737180 1.788041 0.000000 4.295445 5.962654 4.282883 5.353464 2.830933 5.489112 2.194290 4.693672 6.898739 1.105974 6.876763 6.766312 4.732015 6.335184 5.512593 2.611633 3.149791 4.772292 5.591642 2.533334 3.105898 7.092670 7.255047 7.677888 1.786892 1.786876 0.000000 4.342545 2.124192 3.820462 4.480612 5.139934 5.627119 5.287267 3.295860 6.548257 6.817210 1.108176 2.730216 3.313007 3.935930 5.113871 5.742452 5.819776 6.355359 5.420435 4.925252 4.966669 7.013834 7.441953 6.185873 7.179843 7.359497 7.320136 0.000000 3.972873 2.134182 2.547896 2.918504 3.987967 4.268619 4.499537 2.707148 5.124033 6.019088 1.097861 3.431405 1.958441 2.396300 3.392850 4.698689 4.439687 4.987929 4.357001 4.488574 4.180995 5.426761 6.115188 4.863813 6.585085 6.349790 6.549670 1.787022 0.000000 4.314933 2.130418 3.727062 3.749220 5.253169 4.689710 5.885106 3.259044 5.293718 7.413055 1.108797 2.779770 3.536623 2.886706 4.471462 5.698263 5.822972 5.623904 4.470708 5.659326 5.751993 5.827252 6.160710 4.726097 7.998122 7.851643 7.776615 1.791510 1.786955 0.000000 3.520950 2.132353 4.538453 5.381144 5.570204 5.982902 5.606436 3.206603 7.073368 6.982045 2.768957 1.107427 4.575309 5.053523 6.322482 5.745310 6.548190 6.605215 5.333369 4.823940 5.712599 7.833930 7.689600 6.794711 7.281780 7.800710 7.161995 2.554627 3.756329 3.184530 0.000000 3.522801 2.132904 4.514966 4.843016 5.740845 5.165521 6.235288 3.205369 5.978589 7.632868 2.755213 1.107573 4.789244 4.325561 5.874537 5.767232 6.622226 5.968199 4.409291 5.623619 6.465822 6.846187 6.503925 5.532710 8.153729 8.340056 7.696146 3.089342 3.771615 2.593669 1.798101 0.000000 2.235992 2.096095 4.039102 4.766494 4.864407 4.934270 5.151256 2.496536 6.082729 6.384815 3.403182 1.100169 4.509048 4.659819 5.823934 4.708979 5.891943 5.447275 4.087856 4.368439 5.593826 6.965242 6.507978 5.957065 6.845620 7.220484 6.308727 3.727947 4.222842 3.755670 1.802635 1.802599 0.000000 0.7961080 0.6614331 0.4397424 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= 160 160 160 160 160 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 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= 6555 NPrTT= 32193 LenC2= 6219 LenP2D= 20679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.61D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.561042758469 -522.556417408882 0.004625349588 -522.808484454049 -0.252067045167 -522.695511982508 0.112972471541 -522.895303256020 -0.199791273511 -522.927995261379 -0.032692005359 -522.928257339323 -0.000262077945 -522.928375029702 -0.000117690378 -522.928378419676 -0.000003389974 -522.928537595045 -0.000159175369 -522.928537922005 -0.000000326960 -522.928537952364 -0.000000030359 -522.928538122917 -0.000000170553 -522.928538161126 -0.000000038209 -522.928538161635 -0.000000000510 -522.928538161693 -0.000000000058 -522.928538161707 -0.000000000015 -522.928538162 17 5.205304012958e+02 -2.752193150188e+03 9.408730776444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35841870e-01 3.94625936e-01 1.21512968e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015175546 -0.012968322 -0.066606998 -0.008381585 0.004182202 0.009916077 0.003063949 0.004462027 0.009098718 -0.002667087 -0.002388116 0.003504292 -0.000039801 -0.001770482 -0.003974259 -0.000193926 0.002931330 -0.007251248 -0.001366592 0.001265263 -0.002053617 -0.012781407 0.019495795 0.053328614 0.000192329 -0.003774939 -0.003763624 0.003638361 0.004346164 -0.001350586 0.004266521 0.000558085 -0.000657225 0.006958189 -0.003026394 -0.006235770 0.003371507 -0.005884559 -0.009805397 -0.002222202 -0.000886131 -0.000449543 0.001326584 -0.000632404 0.000703533 -0.000929422 0.002149608 0.003048918 0.000948736 -0.000612539 0.003089418 0.000226168 -0.000520199 0.001238608 0.000732454 -0.002204120 0.003757826 -0.000071394 -0.000849955 -0.000241900 -0.000401921 -0.000651468 0.002305145 0.002655157 -0.003900389 0.006154269 0.000037633 -0.004123942 -0.004905960 -0.006597010 0.002312102 0.001712439 0.004083069 0.005739211 0.000852252 0.002775338 -0.005256070 0.004141223 -0.000557564 -0.001578175 -0.005706726 -0.000495447 0.001520119 -0.001184692 -0.005353702 0.002500207 -0.001995070 -0.003429890 -0.001392529 0.001432782 -0.000568276 0.003234700 0.002362117 -0.004130985 -0.000918428 0.002252046 0.000736668 -0.001357651 0.007284339 0.066606998 0.009775368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.936767425098 -522.936774615477 -0.000007190379 -522.936774351164 0.000000264313 -522.936774641678 -0.000000290514 -522.936774647142 -0.000000005464 -522.936774647504 -0.000000000363 -522.936774647539 -0.000000000035 -522.936774647527 0.000000000012 -522.936774648 8 5.201303666480e+02 -2.738480536188e+03 9.342559901711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717630 -14.029426 -9.986142 -9.935262 -9.917831 -9.906246 -9.894142 -9.882039 -9.878510 -9.878044 -9.877153 -9.871130 -0.932154 -0.845328 -0.734288 -0.693249 -0.666149 -0.654593 -0.626423 -0.598439 -0.553502 -0.517151 -0.511623 -0.479579 -0.442557 -0.423756 -0.421082 -0.401246 -0.390067 -0.386146 -0.369414 -0.360285 -0.359424 -0.350417 -0.341814 -0.335807 -0.326511 -0.323004 -0.308768 -0.302175 -0.295972 -0.285824 -0.278054 -0.271586 -0.264284 -0.261272 -0.197106 -0.188785 -0.014714 0.069469 0.076805 0.090178 0.097552 0.101966 0.105964 0.111698 0.119402 0.127220 0.136639 0.139456 0.146334 0.158060 0.161935 0.168078 0.174287 0.175575 0.181836 0.183739 0.188083 0.190909 0.193266 0.199967 0.204639 0.212491 0.222772 0.227270 0.233738 0.237811 0.245590 0.249709 0.266192 0.275567 0.281714 0.284618 0.290672 0.298664 0.305952 0.309191 0.322399 0.324990 0.336638 0.342291 0.349331 0.359019 0.388714 0.400413 0.407064 0.429723 0.439086 0.452933 0.458629 0.479439 0.495094 0.500539 0.502624 0.532080 0.543218 0.561853 0.590776 0.621910 0.659123 0.688141 0.692222 0.728616 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161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 1.13250 0.85920 0.96829 0.86739 1.20667 1.13333 1.04116 0.43042 0.42424 0.23513 1.15920 0.83111 0.81949 0.69440 1.02114 1.10175 0.94978 0.17858 0.31727 0.06908 1.17432 0.81400 0.72115 0.62238 0.87114 0.86213 0.88917 0.06374 0.04421 0.08916 1.17433 0.81414 0.72294 0.65389 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0.27157 0.50229 0.21300 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298329 -0.141797 -0.151429 -0.396044 -0.409685 -0.372458 -0.374565 0.232272 -0.697638 -0.700737 -0.629513 -0.619627 0.196180 0.197868 0.201766 0.237718 0.181250 0.216587 0.232625 0.230267 0.177431 0.205969 0.219429 0.204379 0.213371 0.203517 0.218414 0.228096 0.246220 0.227236 0.219147 0.217374 0.284706 0.00000 -8.24786443e-01 1.37644923e-01 1.27555692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0964 0.3499 3.2421 3.8767 -71.7862 -74.3921 -79.5443 -4.7227 -0.5428 2.4536 3.4547 0.8487 -4.3034 -4.7227 -0.5428 2.4536 -29.5339 16.9678 3.1130 -8.8721 12.1498 -2.0320 -6.3301 0.0584 -2.5836 -1.1393 -1930.8240 -1550.3624 -439.5647 -48.6673 0.7560 -60.1474 13.5395 0.7795 18.0269 -564.2680 -385.1790 -322.7976 -0.4739 5.8833 -18.8888 0 -522.9367746 2.839E-9 8.617E-6 2.5684771,0.6310114,-3.1994884,-3.5111777,-0.4035405,1.8242265 C01[X(C10H21N1O1)] -0.8247864 0.1376449 1.2755569 @ 0.000015053 -0.000010871 -0.000010689 -0.000022831 0.000004338 -0.000008330 -0.000025321 -0.000020718 -0.000011928 0.000008976 0.000013397 0.000008477 -0.000009104 -0.000004136 -0.000001649 -0.000005206 -0.000005345 0.000011782 0.000005554 0.000005374 -0.000004733 0.000024866 0.000011987 0.000012467 -0.000009087 0.000003645 0.000005374 -0.000000032 -0.000014730 -0.000004757 0.000002103 0.000002971 0.000018217 -0.000007819 0.000007818 0.000009650 0.000001667 0.000010620 0.000005497 -0.000001619 0.000002509 0.000002640 -0.000001163 0.000003902 0.000001579 0.000002657 -0.000002826 -0.000007728 -0.000005142 -0.000005279 -0.000004108 -0.000008124 -0.000000357 -0.000002594 -0.000005889 0.000001094 0.000001493 0.000002184 -0.000009613 -0.000005321 0.000006649 -0.000003507 -0.000007794 -0.000007778 0.000001516 0.000006497 -0.000012484 -0.000000338 0.000005554 -0.000008491 0.000003826 0.000007488 0.000007151 -0.000008483 -0.000011840 0.000001714 -0.000009796 -0.000007265 0.000001455 -0.000009851 -0.000010395 0.000010376 0.000006782 -0.000004681 0.000010230 0.000004999 -0.000000757 0.000006093 0.000010017 0.000005646 0.000012999 0.000004267 -0.000002692 0.000008114 0.000004281 0.000003551 0.000002251 0.000002509 0.000001349 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000211206 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27826.inp" -scrdir="/scratch/" chk=000211206-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211206 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000424 0.000091 0.154899 0.030170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.305117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.1573980141 162 372 162 48 48 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 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320487 0.000000 2.458289 2.532737 0.000000 3.361502 3.254037 1.564676 0.000000 2.822050 3.801777 1.548333 2.583642 0.000000 3.410377 4.001790 2.623203 1.546681 3.142246 0.000000 3.340134 4.254671 2.586713 3.959621 1.545187 4.648909 0.000000 1.274853 1.398333 1.545870 2.547072 2.540377 3.123664 3.175539 0.000000 4.848058 5.132580 3.983838 2.561530 4.577333 1.544078 6.108473 4.505126 0.000000 4.456079 5.732898 3.959656 5.137312 2.568423 5.577104 1.543758 4.566535 6.985047 0.000000 3.702299 1.469322 3.015241 3.461586 4.467655 4.561931 4.912302 2.559696 5.443625 6.453402 0.000000 2.759902 1.474132 3.889375 4.551042 4.983231 4.992645 5.293170 2.472520 6.047559 6.674981 2.479995 0.000000 3.278873 2.695221 1.109319 2.173356 2.155376 3.543613 2.708409 2.182818 4.734128 4.161635 2.693994 4.138765 0.000000 3.767661 2.991674 2.203024 1.109857 3.537007 2.171045 4.765839 2.784177 2.741340 6.070051 2.864995 4.235078 2.501576 0.000000 4.318646 4.193882 2.179214 1.109844 2.817206 2.177518 4.156123 3.493793 2.809677 5.183179 4.170202 5.565444 2.450288 1.777327 0.000000 2.488730 4.079245 2.174731 2.921458 1.105096 2.912095 2.170060 2.689257 4.387801 2.800980 5.005223 5.049044 3.064410 3.911068 3.331365 0.000000 3.858360 4.663260 2.171214 2.685810 1.110119 3.256658 2.181857 3.481820 4.472630 2.792346 5.109058 5.941030 2.562676 3.717538 2.472341 1.788299 0.000000 3.586199 4.663493 2.885136 2.183442 2.813027 1.106535 4.319951 3.539381 2.177505 4.975383 5.346771 5.654070 3.858762 3.088300 2.508656 2.368036 2.778026 0.000000 2.767979 3.558214 2.837378 2.183876 3.445806 1.106571 4.810894 2.744595 2.184732 5.792349 4.380784 4.282394 3.844986 2.558019 3.093528 3.021465 3.868017 1.768853 0.000000 2.790099 3.802499 2.824160 4.326033 2.172168 4.937668 1.107150 2.830812 6.460570 2.177832 4.657780 4.604335 3.011305 5.000847 4.762203 2.499122 3.090103 4.725065 4.852735 0.000000 4.044594 4.388796 2.809600 4.173216 2.183906 5.161750 1.110618 3.569266 6.534981 2.181790 4.730322 5.532512 2.470492 4.844960 4.216230 3.089363 2.544964 4.965980 5.427778 1.782035 0.000000 5.594507 5.797326 4.307931 2.822298 4.774105 2.200928 6.301161 5.136637 1.106930 7.088686 5.933951 6.861271 4.909874 3.079362 2.616774 4.731493 4.412240 2.549819 3.111527 6.820066 6.623498 0.000000 5.279870 5.866495 4.814345 3.527471 5.227208 2.201510 6.753142 5.175825 1.105462 7.493775 6.337483 6.617993 5.670228 3.769929 3.816153 4.826497 5.148371 2.518969 2.533956 7.060295 7.304574 1.786905 0.000000 5.108147 4.953847 4.286840 2.833582 5.183970 2.200410 6.659963 4.628462 1.106939 7.697007 5.086540 5.779895 4.913204 2.555911 3.198703 5.097337 5.183237 3.105776 2.550666 6.918827 6.991750 1.786584 1.786564 0.000000 5.124577 6.286168 4.782775 6.079376 3.533478 6.607474 2.203514 5.248385 8.040529 1.105671 6.973877 7.130594 4.831761 6.944732 6.139115 3.813336 3.811148 6.053343 6.764282 2.530303 2.527743 8.155953 8.568079 8.709935 0.000000 5.202743 6.360735 4.274222 5.226926 2.835535 5.684131 2.200377 5.177801 6.959300 1.106891 6.934699 7.438847 4.411627 6.211702 5.041625 3.173964 2.604771 4.999672 6.092801 3.106612 2.551829 6.892476 7.482332 7.737179 1.788040 0.000000 4.295445 5.962655 4.282882 5.353464 2.830932 5.489111 2.194290 4.693672 6.898739 1.105974 6.876763 6.766312 4.732014 6.335184 5.512593 2.611632 3.149791 4.772292 5.591641 2.533334 3.105898 7.092669 7.255046 7.677888 1.786892 1.786876 0.000000 4.342546 2.124192 3.820462 4.480613 5.139935 5.627120 5.287268 3.295860 6.548257 6.817210 1.108175 2.730216 3.313007 3.935930 5.113871 5.742452 5.819777 6.355360 5.420435 4.925253 4.966669 7.013834 7.441954 6.185872 7.179842 7.359497 7.320136 0.000000 3.972873 2.134182 2.547896 2.918505 3.987967 4.268619 4.499537 2.707148 5.124033 6.019088 1.097861 3.431405 1.958441 2.396300 3.392850 4.698689 4.439687 4.987929 4.357001 4.488574 4.180994 5.426761 6.115189 4.863813 6.585085 6.349790 6.549670 1.787021 0.000000 4.314932 2.130417 3.727061 3.749220 5.253169 4.689710 5.885106 3.259043 5.293717 7.413055 1.108797 2.779769 3.536622 2.886706 4.471462 5.698263 5.822972 5.623904 4.470708 5.659325 5.751992 5.827252 6.160711 4.726096 7.998121 7.851642 7.776615 1.791510 1.786955 0.000000 3.520950 2.132352 4.538453 5.381145 5.570204 5.982902 5.606437 3.206602 7.073367 6.982045 2.768957 1.107427 4.575309 5.053523 6.322482 5.745310 6.548190 6.605215 5.333370 4.823940 5.712599 7.833930 7.689600 6.794711 7.281779 7.800710 7.161995 2.554627 3.756328 3.184529 0.000000 3.522801 2.132904 4.514966 4.843016 5.740846 5.165521 6.235288 3.205369 5.978588 7.632868 2.755213 1.107573 4.789244 4.325561 5.874537 5.767232 6.622226 5.968199 4.409291 5.623619 6.465822 6.846186 6.503925 5.532710 8.153728 8.340055 7.696146 3.089342 3.771615 2.593669 1.798102 0.000000 2.235992 2.096095 4.039102 4.766495 4.864408 4.934271 5.151257 2.496536 6.082729 6.384816 3.403181 1.100169 4.509048 4.659820 5.823935 4.708979 5.891944 5.447276 4.087857 4.368439 5.593826 6.965242 6.507978 5.957065 6.845620 7.220484 6.308727 3.727947 4.222841 3.755669 1.802635 1.802598 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:10.3,12.1/rA:33O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7961080 0.6614330 0.4397424 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= 6555 NPrTT= 32193 LenC2= 6219 LenP2D= 20679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.61D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.574074998941 -522.518553528411 0.055521470530 -522.794152739725 -0.275599211314 -522.695840838436 0.098311901289 -522.899771842932 -0.203931004496 -522.936048122034 -0.036276279102 -522.936533957286 -0.000485835252 -522.936691141413 -0.000157184127 -522.936695744910 -0.000004603497 -522.936783304457 -0.000087559547 -522.936783138638 0.000000165819 -522.936783499146 -0.000000360508 -522.936783796911 -0.000000297765 -522.936783856082 -0.000000059171 -522.936783856797 -0.000000000715 -522.936783856839 -0.000000000043 -522.936783856862 -0.000000000023 -522.936783857 17 5.201302692746e+02 -2.738480439060e+03 9.342559879148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341035. 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= 13203 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= 5.47D-15 1.00D-09 XBig12= 1.20D+02 5.48D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 2.95D+01 1.86D+00. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 6.11D-02 3.05D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.02D-05 2.67D-04. 38 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 4.08D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 1.38D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 437 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.214 -6.534 121.680 5.300 -1.446 105.189 191.048 -18.230 176.262 21.137 -4.785 197.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1513.400S 2017-11-20T02:06:20.000+01:00 -18.71762 -14.02943 -9.98614 -9.93526 -9.91784 -9.90625 -9.89414 -9.88203 -9.87852 -9.87805 -9.87715 -9.87113 -0.93215 -0.84533 -0.73429 -0.69325 -0.66615 -0.65459 -0.62643 -0.59844 -0.55350 -0.51715 -0.51162 -0.47958 -0.44256 -0.42376 -0.42108 -0.40124 -0.39007 -0.38615 -0.36942 -0.36029 -0.35943 -0.35042 -0.34181 -0.33581 -0.32651 -0.32300 -0.30876 -0.30217 -0.29597 -0.28583 -0.27805 -0.27159 -0.26428 -0.26127 -0.19710 -0.18878 -0.01471 0.06946 0.07681 0.09017 0.09756 0.10196 0.10595 0.11166 0.11941 0.12722 0.13664 0.13945 0.14635 0.15807 0.16195 0.16806 0.17430 0.17558 0.18183 0.18371 0.18808 0.19092 0.19325 0.19996 0.20463 0.21246 0.22279 0.22728 0.23373 0.23780 0.24565 0.24971 0.26619 0.27556 0.28170 0.28461 0.29067 0.29868 0.30595 0.30921 0.32239 0.32498 0.33663 0.34229 0.34932 0.35902 0.38872 0.40041 0.40707 0.42973 0.43909 0.45298 0.45865 0.47945 0.49508 0.50053 0.50262 0.53211 0.54321 0.56195 0.59086 0.62189 0.65914 0.68813 0.69223 0.72861 0.81610 0.82909 0.84065 0.88593 0.89179 0.89607 0.92493 0.93192 0.96454 0.98194 0.98936 1.01059 1.04372 1.04980 1.06007 1.06756 1.08102 1.08830 1.10373 1.10729 1.10999 1.12447 1.13721 1.15995 1.17728 1.19583 1.21447 1.22378 1.26109 1.27141 1.28980 1.33907 1.37674 1.46190 1.51479 1.77571 22.43794 22.52402 22.54874 22.56611 22.58343 22.62287 22.66134 22.67941 22.69413 22.70297 31.51066 41.60189 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298472 -0.141876 -0.151636 -0.396009 -0.409792 -0.372308 -0.374476 0.232686 -0.697610 -0.700803 -0.629567 -0.619783 0.196221 0.197855 0.201738 0.237750 0.181263 0.216585 0.232574 0.230253 0.177395 0.205954 0.219414 0.204355 0.213380 0.203531 0.218431 0.228114 0.246245 0.227250 0.219200 0.217424 0.284713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.298472 -0.141876 0.044586 0.003584 0.009221 0.076851 0.033173 0.232686 -0.067887 -0.065460 0.072042 0.101553 0.00000 8.14874717e-01 -1.93394863e-01 1.27475437e+00 1.30213597e+02 -6.53386731e+00 1.21680316e+02 5.29986271e+00 -1.44649505e+00 1.05188775e+02 -13.0125 -11.5653 -0.0006 -0.0005 -0.0004 14.2552 31.1467 49.5892 63.2698 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 30.5032 48.6178 63.2428 66.4184 78.4423 87.7659 99.2163 129.1621 153.4708 208.3280 222.6856 226.7667 234.0915 252.5709 274.5670 289.6552 313.9303 380.1288 413.4205 501.8326 530.4586 577.0493 693.6225 724.8998 740.7191 766.5494 845.9430 856.7247 895.1707 904.3917 933.8003 984.9035 1030.8151 1047.2150 1053.5020 1061.8462 1078.0033 1092.1111 1100.1691 1111.8009 1132.7284 1143.4126 1168.5327 1218.7728 1234.8111 1237.8402 1244.9306 1288.4203 1293.6625 1305.6202 1316.9557 1334.1721 1357.8281 1362.5259 1385.3256 1388.4006 1390.4877 1406.4437 1441.9606 1451.9192 1462.1682 1468.4675 1471.2489 1473.1119 1474.6832 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