Gaussian 09 GINC-KIMIK2133 CBGUSER 000056326 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6312.inp" -scrdir="/scratch/" chk=000056326.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056326 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 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 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 4 28 3 7 8 4 5 16 6 17 18 19 20 9 10 14 21 22 23 24 25 11 26 12 27 13 29 13 30 31 15 32 1.4302 0.9725 1.4683 1.4604 1.4604 1.5453 1.5298 1.0993 1.5137 1.0929 1.0959 1.0961 1.0956 1.3839 1.3839 1.4662 1.0975 1.0942 1.0979 1.0872 1.0961 1.3948 1.081 1.395 1.0856 1.3947 1.0862 1.3949 1.0861 1.0861 1.2007 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 18 18 19 4 4 9 2 2 2 14 14 21 2 2 2 23 23 24 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 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 12 12 12 13 13 13 28 7 8 8 4 5 16 5 16 16 3 6 17 6 17 17 18 19 20 19 20 20 9 10 10 14 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 29 29 13 30 30 12 31 31 107.5315 110.2439 110.2412 110.6908 109.6186 107.9743 111.1596 112.5857 107.947 107.5686 110.0151 106.7654 102.9068 113.6874 113.1247 109.6126 110.878 112.9766 111.96 107.41 104.8051 108.3853 119.1979 119.2115 121.5905 110.9275 111.5528 112.1879 109.8294 104.6832 107.3828 111.1858 117.0937 111.0742 106.3705 107.305 103.1069 119.2066 123.2712 117.4832 119.1989 122.5917 118.2075 120.001 120.0351 119.9622 119.9986 120.0219 119.9795 120.0045 119.997 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 7 14 7 14 14 15 14 15 15 32 15 32 11 29 11 29 -1 -1 -2 -2 180.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9711 180.1078 179.9735 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 28 28 28 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 4 4 10 10 4 4 9 9 6 6 26 26 6 6 27 27 9 9 29 29 10 10 30 30 1 1 1 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 17 4 5 16 4 5 16 14 21 22 14 21 22 23 24 25 23 24 25 1 6 17 1 6 17 1 6 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 11 26 11 26 12 27 12 27 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 56.908 -179.2922 -63.9083 179.5259 -57.4975 60.2676 57.0213 179.9979 -62.2369 177.7647 -59.4478 61.0823 -59.9954 62.7921 -176.6778 65.6091 -56.9264 -174.9685 -56.6324 -179.1679 62.79 -178.1608 62.1663 -63.7011 61.6343 -58.0386 176.094 -56.9448 -176.6177 57.5149 -165.3907 -44.7569 77.9503 -44.2424 76.3915 -160.9014 74.5582 -164.8079 -42.1008 148.5235 -31.5068 -89.9755 89.9943 37.7302 -142.3001 179.9957 -2.3348 0.0268 177.6962 -179.9868 -0.5044 -0.0178 179.4645 -0.0246 179.4901 -177.8282 1.6865 0.0067 179.9027 -179.4984 0.3976 0.014 179.9176 -179.501 0.4026 -0.005 -179.9086 -179.901 0.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7281 LenP2D= 24533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00330 0.00469 0.00636 0.00766 0.00968 0.01255 0.01607 0.02053 0.02132 0.02157 0.02158 0.02161 0.02178 0.02199 0.02245 0.02294 0.02970 0.03312 0.04327 0.05166 0.05327 0.05561 0.05777 0.06033 0.06116 0.07124 0.07173 0.07490 0.07629 0.07812 0.08069 0.08386 0.14504 0.15039 0.15646 0.15918 0.15999 0.16000 0.16000 0.16002 0.16013 0.16027 0.16047 0.16063 0.16250 0.16509 0.17279 0.18484 0.19613 0.20575 0.21958 0.22076 0.22740 0.23786 0.24342 0.26074 0.28073 0.29648 0.30508 0.32343 0.33589 0.33814 0.33937 0.34122 0.34150 0.34178 0.34258 0.34469 0.34620 0.35213 0.35224 0.35258 0.35264 0.35372 0.35637 0.36117 0.36961 0.37907 0.38113 0.41703 0.42319 0.42543 0.43236 0.46431 0.46816 0.47587 0.48267 0.52936 1.03856 RFO step: Lambda=-2.53272817D-07. 1 2 3 0.00320264 0.00000528 0.00000000 0.00000239 0.00000028 0.00000028 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 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 2.78704 1.87116 2.82417 2.80798 2.79406 2.98172 2.90766 2.12506 2.87958 2.09861 2.08652 2.08535 2.08685 2.68222 2.67661 2.79245 2.11882 2.08352 2.11512 2.08504 2.08416 2.66999 2.06955 2.67178 2.06585 2.67374 2.07142 2.67160 2.07174 2.07145 2.32946 2.03082 1.89524 2.03442 1.96051 1.94978 1.90746 2.00992 1.89805 1.92624 1.84529 1.86918 1.90366 1.87945 1.90865 1.99229 1.88032 1.89851 1.88806 1.95115 1.95739 1.87357 1.88329 1.90714 2.09011 2.11280 2.08028 1.96474 1.96082 1.89906 1.88193 1.88746 1.86599 1.96613 1.92514 1.91569 1.88348 1.88971 1.88131 2.10045 2.07911 2.10338 2.10032 2.07335 2.10941 2.09976 2.08798 2.09544 2.10082 2.08834 2.09401 2.08471 2.09902 2.09944 3.16850 3.13209 3.16819 3.14264 1.02365 -3.08880 -1.02860 -2.60394 -0.42450 1.67272 1.39755 -2.70620 -0.60898 2.91623 -1.23834 0.82435 -1.08024 1.04837 3.11106 1.19160 -0.91414 -2.98455 -1.13233 3.04512 0.97471 -2.79735 1.38304 -0.72729 1.25849 -0.84431 -2.95464 -0.75714 -2.85994 1.31292 -3.03362 -0.97436 1.17465 -0.86401 1.19525 -2.93893 1.13656 -3.08736 -0.93836 2.99632 -0.14626 -1.17061 1.97000 0.92958 -2.21300 3.13223 0.01431 -0.00839 -3.12631 -3.13668 0.02020 0.00393 -3.12238 0.00700 -3.13925 3.12458 -0.02166 0.00197 -3.13572 3.12795 -0.00974 -0.00104 3.13452 -3.13796 -0.00240 -0.00343 -3.13899 3.13425 -0.00131 -0.00009 -0.00002 -0.00010 0.00005 0.00006 0.00010 -0.00004 0.00001 -0.00006 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00005 -0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 0.00001 0.00001 0.00003 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00014 0.00013 0.00009 0.00030 0.00001 0.00000 -0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00006 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00018 -0.00005 -0.00015 -0.00006 -0.00010 0.00011 -0.00004 -0.00006 0.00008 0.00002 0.00001 0.00016 -0.00006 -0.00017 -0.00012 0.00018 -0.00002 0.00007 -0.00002 -0.00010 0.00003 0.00004 -0.00008 0.00009 0.00000 0.00014 -0.00006 -0.00008 0.00004 -0.00004 -0.00001 -0.00005 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00002 -0.00013 0.00012 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00005 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0.00070 0.00069 0.00011 0.00019 0.00018 -0.00007 0.00000 -0.00001 -0.00160 -0.00228 -0.00157 -0.00225 -0.00252 -0.00320 -0.00076 -0.00046 -0.00010 0.00021 0.00076 0.00104 0.00008 0.00037 0.00002 -0.00016 -0.00028 -0.00047 0.00001 -0.00012 -0.00029 -0.00042 0.00007 0.00020 0.00025 0.00038 -0.00008 -0.00021 0.00005 -0.00008 2.78684 1.87110 2.82369 2.80824 2.79423 2.98263 2.90754 2.12501 2.87921 2.09857 2.08659 2.08534 2.08688 2.68223 2.67666 2.79240 2.11879 2.08359 2.11512 2.08511 2.08415 2.67007 2.06953 2.67171 2.06589 2.67373 2.07143 2.67168 2.07174 2.07147 2.32948 2.03082 1.89537 2.03466 1.96025 1.95000 1.90671 2.01020 1.89853 1.92658 1.84504 1.86906 1.90391 1.87950 1.90918 1.99180 1.87956 1.89898 1.88807 1.95141 1.95730 1.87350 1.88328 1.90704 2.09004 2.11280 2.08035 1.96471 1.96095 1.89877 1.88205 1.88754 1.86598 1.96607 1.92510 1.91565 1.88353 1.88984 1.88128 2.10038 2.07925 2.10331 2.10033 2.07313 2.10962 2.09975 2.08803 2.09540 2.10077 2.08850 2.09391 2.08477 2.09906 2.09934 3.16890 3.13149 3.16812 3.14188 1.02255 -3.09032 -1.02924 -2.60062 -0.42114 1.67647 1.40057 -2.70314 -0.60553 2.91526 -1.23909 0.82349 -1.08114 1.04770 3.11027 1.19064 -0.91509 -2.98540 -1.13360 3.04385 0.97354 -2.79623 1.38423 -0.72584 1.25956 -0.84316 -2.95323 -0.75597 -2.85868 1.31443 -3.03299 -0.97365 1.17534 -0.86390 1.19544 -2.93875 1.13649 -3.08736 -0.93836 2.99472 -0.14854 -1.17218 1.96775 0.92706 -2.21620 3.13147 0.01386 -0.00849 -3.12610 -3.13593 0.02124 0.00401 -3.12201 0.00702 -3.13941 3.12430 -0.02213 0.00198 -3.13585 3.12767 -0.01015 -0.00097 3.13472 -3.13771 -0.00201 -0.00351 -3.13920 3.13430 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000024 0.009820 0.003203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.734360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 4 28 3 7 8 4 5 16 6 17 18 19 20 9 10 14 21 22 23 24 25 11 26 12 27 13 29 13 30 31 15 32 1.4748 0.9902 1.4945 1.4859 1.4786 1.5779 1.5387 1.1245 1.5238 1.1105 1.1041 1.1035 1.1043 1.4194 1.4164 1.4777 1.1212 1.1026 1.1193 1.1034 1.1029 1.4129 1.0952 1.4138 1.0932 1.4149 1.0961 1.4137 1.0963 1.0962 1.2327 1.0747 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 18 18 19 4 4 9 2 2 2 14 14 21 2 2 2 23 23 24 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 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 12 12 12 13 13 13 28 7 8 8 4 5 16 5 16 16 3 6 17 6 17 17 18 19 20 19 20 20 9 10 10 14 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 29 29 13 30 30 12 31 31 108.589 116.5634 112.3292 111.714 109.2892 115.1602 108.7503 110.3656 105.7271 107.0961 109.0718 107.6846 109.3577 114.1496 107.7343 108.7765 108.1781 111.7928 112.1504 107.3476 107.9046 109.2711 119.7542 121.0548 119.191 112.5711 112.347 108.8081 107.8269 108.1434 106.9133 112.6508 110.3022 109.7609 107.9157 108.2725 107.7913 120.347 119.1244 120.5145 120.3396 118.7941 120.8604 120.3073 119.6324 120.0597 120.3682 119.6534 119.9781 119.4452 120.2651 120.2888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 7 14 7 14 15 14 15 32 15 11 29 11 -1 -1 -2 181.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4557 181.5238 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 28 28 28 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 4 4 10 10 4 4 9 9 6 6 26 26 6 6 27 27 9 9 29 29 10 10 30 1 1 1 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 17 4 5 16 4 5 16 14 21 22 14 21 22 23 24 25 23 24 25 1 6 17 1 6 17 1 6 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 11 26 11 26 12 27 12 27 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 58.6511 -176.9753 -58.9343 -149.1946 -24.3223 95.8396 80.0739 -155.0538 -34.892 167.0876 -70.9519 47.2319 -61.8934 60.0671 178.2509 68.2734 -52.3764 -171.0019 -64.8778 174.4725 55.847 -160.2762 79.2424 -41.6705 72.1062 -48.3753 -169.2882 -43.3808 -163.8623 75.2248 -173.8138 -55.8266 67.3023 -49.5043 68.4829 -168.3882 65.1201 -176.8927 -53.7638 171.6764 -8.3801 -67.071 112.8725 53.2611 -126.7954 179.4637 0.8202 -0.4808 -179.1244 -179.7187 1.1571 0.2251 -178.8991 0.4009 -179.8658 179.0254 -1.2412 0.1126 -179.6638 179.2185 -0.5579 -0.0597 179.5949 -179.7919 -0.1374 -0.1963 -179.8508 179.5793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718076 0.000000 2.438554 1.468296 0.000000 1.430225 2.463255 1.545334 0.000000 2.979011 2.425422 1.529845 2.558209 0.000000 2.363459 3.007971 2.561057 1.513737 3.058932 0.000000 4.840026 1.460440 2.402655 3.767999 2.798901 4.354465 0.000000 4.138120 1.460440 2.402615 2.834999 3.736888 3.499593 2.402701 0.000000 3.594979 3.218217 3.369696 2.500089 4.054834 1.383900 4.584480 3.355102 0.000000 2.698622 4.033521 3.370045 2.500263 3.264036 1.383901 5.198555 4.781808 2.415963 0.000000 4.704000 4.363828 4.597689 3.781887 4.997428 2.396785 5.598794 4.590807 1.394835 2.789743 0.000000 4.060457 4.995476 4.597947 3.782057 4.380225 2.396795 6.111715 5.716997 2.789640 1.394956 2.415866 0.000000 4.889701 5.132289 5.102036 4.281220 5.132801 2.767482 6.285878 5.638042 2.415800 2.416036 1.394676 1.394863 0.000000 6.097137 2.410863 3.708712 4.873728 4.127948 5.217949 1.466187 2.849831 5.082488 6.131066 5.913680 6.835812 6.739248 0.000000 7.188111 3.470339 4.848563 5.900246 5.271451 6.102523 2.666839 3.642886 5.746968 7.034730 6.418982 7.593487 7.315545 1.200660 0.000000 2.645841 2.128312 1.099327 2.154883 2.136407 3.481512 2.674741 2.690470 4.305877 4.271455 5.601004 5.574615 6.134973 4.046696 5.209444 0.000000 1.984502 2.789275 2.215638 1.092897 3.521734 2.143928 4.138742 2.563942 2.661487 3.319590 4.019810 4.482814 4.760701 5.098435 6.041028 2.515194 0.000000 2.571928 3.376428 2.176328 2.703836 1.095901 3.196830 3.863406 4.553707 4.424738 3.054445 5.310387 4.236953 5.233196 5.218487 6.365693 2.578360 3.729161 0.000000 3.586131 2.603717 2.202493 2.980825 1.096092 2.934384 2.982001 4.003362 3.749696 2.964381 4.443859 3.804554 4.467004 4.049695 5.075554 3.065953 3.975655 1.766703 0.000000 3.844287 2.848763 2.189622 3.496409 1.095629 4.132222 2.650178 4.167555 5.050994 4.340098 5.993561 5.407993 6.147227 3.998270 5.149979 2.389527 4.353476 1.736387 1.777461 0.000000 4.997237 2.124896 2.671155 4.099081 3.186466 4.988403 1.097549 2.701117 5.340155 5.859281 6.473317 6.907755 7.176459 2.108572 3.208615 2.471525 4.352291 4.129436 3.672661 2.814905 0.000000 5.039565 2.130071 2.692042 4.121537 2.441503 4.553752 1.094225 3.371594 4.937357 5.129366 5.811409 5.975305 6.279642 2.039694 3.127738 3.064254 4.723135 3.498374 2.458126 2.063459 1.766218 0.000000 4.370358 2.120657 2.715734 3.290278 4.102596 4.283309 2.647311 1.097897 4.318602 5.533996 5.614259 6.595039 6.628739 3.193576 4.003866 2.539407 2.891463 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3.098092 3.818176 1.778616 0.000000 3.988547 2.918636 2.206424 3.531149 1.104314 4.057606 2.759838 4.078282 4.593405 4.667556 5.558397 5.623429 6.019434 4.193127 5.402609 2.475033 4.362521 1.785595 1.800459 0.000000 5.395426 2.175324 2.935412 4.415677 3.171966 5.114301 1.121231 2.754746 5.075687 6.238523 6.161112 7.151216 7.122886 2.110738 3.223047 3.112496 4.668906 4.185699 3.513320 2.698785 0.000000 5.040332 2.116589 2.698152 3.921840 2.446860 4.091259 1.102551 3.398024 3.860118 5.096054 4.711237 5.769564 5.608371 2.100927 3.224034 3.436695 4.403259 3.538093 2.212213 2.319234 1.786635 0.000000 4.619425 2.171070 2.838722 3.785142 4.070411 4.989745 2.794696 1.119274 5.174376 6.252012 6.531142 7.414313 7.540334 3.432279 4.304467 2.482686 3.477768 4.790274 4.714884 4.084135 2.627635 3.778269 0.000000 3.792405 2.129692 2.671372 2.810666 4.187736 3.925804 3.410856 1.103357 4.076060 5.235556 5.450019 6.362879 6.459529 3.923834 4.703680 2.672364 2.073889 4.775270 4.653185 4.648679 3.787468 4.230259 1.797210 0.000000 5.250061 2.122529 3.416945 4.035996 4.657413 4.826399 2.672062 1.102889 4.523859 6.227882 5.746151 7.164233 6.966671 2.572110 3.110780 3.619545 3.515175 5.530918 4.923994 4.864610 3.054024 3.688799 1.800894 1.782526 0.000000 4.144219 2.611336 3.104252 2.733323 3.781830 2.174190 3.419688 3.422252 1.095159 3.434590 2.183346 3.917939 3.447494 3.656227 4.287753 4.108961 2.680774 4.435044 3.351529 4.598066 4.478998 3.454540 4.475891 3.407649 3.569153 0.000000 2.294063 4.983621 3.837655 2.751132 3.712952 2.166308 5.975495 5.895534 3.430937 1.093199 3.917162 2.186248 3.448200 7.053246 8.070792 4.378497 3.564769 3.110503 3.663723 4.749247 6.597048 5.631026 6.468538 5.535889 6.719301 4.328663 0.000000 0.990175 3.877392 2.639369 2.021543 3.422712 3.284437 5.124066 4.104600 4.518961 3.704810 5.732007 5.115771 5.984499 6.336770 7.440682 2.272156 2.371340 3.039963 4.184287 4.134515 5.346555 5.320646 4.247066 3.593070 5.151438 4.734181 3.241579 0.000000 5.859147 4.952742 5.257874 4.719923 5.391415 3.446996 5.361285 5.903368 2.174699 3.920228 1.096147 3.438263 2.181090 5.351501 5.677079 6.348761 4.872700 5.871500 4.551045 6.220797 6.467182 4.999250 6.946624 5.900498 5.915895 2.511044 5.013254 6.673342 0.000000 4.735002 6.528353 5.723016 4.734527 5.337286 3.445181 7.266342 7.618054 3.919180 2.175917 3.438044 1.096316 2.179331 8.069529 8.895198 6.527818 5.419017 4.937713 4.778259 6.326510 8.081618 6.690315 8.378064 7.349313 8.221347 5.014228 2.517061 5.713596 4.347150 0.000000 6.087463 6.522513 6.269262 5.463921 6.018187 3.940194 7.027825 7.626730 3.446479 3.447183 2.183309 2.182540 1.096166 7.390250 7.918849 7.300086 5.913131 6.073034 5.152592 6.942347 8.034471 6.439607 8.573362 7.495682 7.911262 4.354931 4.356711 7.055231 2.516418 2.514408 0.000000 8.252750 4.589130 6.029164 6.841891 6.520442 6.931315 3.784511 4.693288 5.990167 8.205122 6.554240 8.624876 7.891418 2.307336 1.074665 6.612499 6.646349 7.609234 6.234098 6.463909 4.249940 4.251568 5.188235 5.519547 3.851224 5.017571 8.997252 8.430828 6.142565 9.679173 8.491225 0.000000 0.8556611 0.4004631 0.3141775 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7247 LenP2D= 24279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.82D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.276782625532 -634.371543579439 -0.094760953907 -634.554436277491 -0.182892698052 -634.561293220249 -0.006856942758 -634.565677332899 -0.004384112651 -634.566177968842 -0.000500635943 -634.566216003520 -0.000038034678 -634.566224643277 -0.000008639757 -634.566301789228 -0.000077145952 -634.566302222011 -0.000000432783 -634.566302176473 0.000000045539 -634.566302313695 -0.000000137222 -634.566302328473 -0.000000014778 -634.566302329493 -0.000000001020 -634.566302329586 -0.000000000092 -634.566302329600 -0.000000000014 -634.566302330 16 6.323459774765e+02 -3.453390396904e+03 1.198301139430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.23773343e-01 4.91675797e-01 2.84446153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 0.021375835 0.019156404 -0.014789028 0.012388040 0.000417560 0.009449276 0.009634510 -0.015304568 -0.014793517 0.007773407 -0.006829513 0.001718831 0.007588029 0.011359099 -0.007714758 -0.022349347 0.025204437 0.011102587 -0.009410950 -0.020953567 -0.005971117 -0.016515024 -0.013535366 0.012575794 0.004555893 -0.017063464 0.006737276 0.013070675 0.002169859 -0.017211842 -0.000402859 -0.010599393 0.004610205 0.007231897 0.000090130 -0.007556981 0.008261064 -0.010885927 -0.004352041 0.025358496 0.048028025 -0.003677469 -0.032016119 -0.048358375 0.005607885 -0.008163409 0.013927611 0.008458148 -0.011213771 -0.010299215 0.007536046 0.005856474 0.003707954 0.001425058 0.000655324 -0.005332654 0.001922532 -0.005594331 0.001407749 -0.001783960 -0.009688995 0.011414693 0.003932933 0.006757037 0.004035577 -0.003970318 -0.008753357 0.010182365 0.006833633 0.010691443 0.002619363 -0.003721049 -0.006333833 -0.003818082 -0.004186182 -0.007305488 0.002151451 0.004810639 -0.002211720 0.006976332 0.002773567 -0.006179234 0.016412394 0.003516031 -0.000595661 -0.006034379 0.002832086 0.004831238 0.000904823 -0.004714852 0.004190455 -0.005358103 -0.001812189 -0.003485718 -0.005793221 0.000412777 0.048358375 0.012247286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.591662159522 -634.591714782129 -0.000052622607 -634.591714442205 0.000000339924 -634.591737258634 -0.000022816429 -634.591737504714 -0.000000246080 -634.591737569473 -0.000000064759 -634.591737693841 -0.000000124368 -634.591737729686 -0.000000035845 -634.591737730469 -0.000000000783 -634.591737730670 -0.000000000202 -634.591737730711 -0.000000000040 -634.591737731 11 6.312066281097e+02 -3.410938625299e+03 1.177806990157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 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 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 -18.764163 -14.002394 -9.954564 -9.951813 -9.941497 -9.917019 -9.916755 -9.905704 -9.903118 -9.894625 -9.894299 -9.894003 -9.889465 -9.888619 -9.886987 -0.933176 -0.849908 -0.764646 -0.718330 -0.693203 -0.670877 -0.660132 -0.646456 -0.608152 -0.590045 -0.538641 -0.531584 -0.502966 -0.479702 -0.457654 -0.449429 -0.443223 -0.430801 -0.419686 -0.404984 -0.389909 -0.378931 -0.374393 -0.366997 -0.359529 -0.357106 -0.347135 -0.325983 -0.325229 -0.314354 -0.304712 -0.297131 -0.286156 -0.275465 -0.245712 -0.239233 -0.228725 -0.212823 -0.206989 -0.171743 -0.027439 -0.024047 -0.004488 0.008894 0.035876 0.078700 0.081521 0.090988 0.097314 0.105646 0.109858 0.116946 0.121349 0.129644 0.134792 0.139551 0.143682 0.147482 0.156524 0.158550 0.164659 0.178615 0.181863 0.186783 0.192307 0.198238 0.207355 0.212539 0.220835 0.229932 0.238542 0.247031 0.254393 0.257827 0.268160 0.278036 0.284635 0.294094 0.304312 0.307374 0.312174 0.319501 0.341747 0.343767 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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 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 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 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 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 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 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 1.13235 0.85945 0.94324 0.92678 1.16318 0.97082 1.30307 0.43190 0.23358 0.49961 1.15937 0.83094 0.82462 0.76174 0.99383 1.11488 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1.17452 0.81409 0.73929 0.56303 0.84025 0.92241 0.79310 0.23037 0.18497 0.24076 0.51413 0.30618 0.51719 0.27305 0.50670 0.23962 0.50837 0.24966 0.51296 0.26781 0.50631 0.28426 0.51066 0.22433 0.50865 0.29833 0.51576 0.26119 0.51104 0.23190 0.51166 0.21688 0.51244 0.20569 0.48954 0.17135 0.51656 0.26002 0.51658 0.26271 0.51642 0.26031 0.49912 0.22389 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 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 H H -0.463975 -0.130813 -0.020086 -0.230182 -0.773902 0.403027 -0.430569 -0.646423 -0.391411 -0.401972 -0.233916 -0.224864 -0.246028 0.205176 -0.502793 0.179684 0.209759 0.253689 0.241971 0.219226 0.209427 0.265002 0.193021 0.223054 0.257059 0.271460 0.281879 0.339112 0.223428 0.220710 0.223267 0.276984 0.00000 -9.23749698e-01 5.27429512e-01 1.10668793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3479 1.3406 0.2813 2.7183 -90.8315 -80.8009 -89.1640 -3.2308 -4.8029 1.7532 -3.8993 6.1312 -2.2319 -3.2308 -4.8029 1.7532 11.2274 -8.3382 3.2288 -16.5282 -21.3944 -15.2559 -4.4649 8.0324 10.3797 8.3946 -3107.8847 -1125.5674 -521.0994 39.9434 41.5069 29.8160 -35.2509 161.3061 -57.8277 -644.5722 -623.8421 -299.5850 -44.5428 13.6087 -7.9032 0 -634.5917377 7.888E-9 4.837E-5 -2.8990521,4.5584114,-1.6593593,-2.4020341,-3.570844,1.3034458 C01 [X(C13H17N1O1)] -0.9237497 0.5274295 0.1106688 @ -0.000017540 -0.000067987 0.000015147 0.000167312 0.000015174 0.000018489 -0.000239138 -0.000024484 -0.000111826 0.000218968 0.000066312 0.000104303 -0.000002201 -0.000047979 0.000068674 -0.000059343 -0.000000497 -0.000003483 -0.000090214 -0.000028193 -0.000030477 -0.000055643 0.000043755 0.000027565 0.000004809 0.000039364 0.000020572 0.000007031 0.000002772 -0.000046543 0.000009634 0.000004084 -0.000012147 0.000009098 0.000052879 0.000003061 -0.000017685 -0.000025222 0.000021583 0.000050686 0.000000116 0.000013065 -0.000021524 -0.000006151 -0.000018735 0.000058196 0.000029853 0.000008271 -0.000060817 -0.000015619 -0.000017495 0.000011054 0.000015532 -0.000007850 -0.000024518 -0.000012784 -0.000018587 -0.000016595 0.000001388 -0.000018146 0.000010002 0.000000346 -0.000000752 0.000042084 -0.000001315 -0.000027118 0.000007882 0.000024710 -0.000001696 0.000016205 -0.000012350 0.000024184 0.000000055 -0.000012025 -0.000004322 -0.000015710 -0.000015575 0.000000561 0.000002167 0.000005118 0.000002691 -0.000005792 -0.000017419 -0.000038123 0.000001714 -0.000006500 0.000007924 0.000003532 -0.000010293 -0.000003718 0.000002739 -0.000000326 -0.000006324 0.000003553 0.000003316 0.000031250 186.14519999999993 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000056326 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7966.inp" -scrdir="/scratch/" chk=000056326-Freq.chk nprocshared=8 mem=31GB #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 000056326 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 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 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 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 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 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 (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| 0.000264 0.000060 0.111417 0.030102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.185075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.3333025481 184 428 184 55 55 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 32 32 32 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 0 186.14519999999993 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.762238 0.000000 2.487074 1.494484 0.000000 1.474835 2.506201 1.577858 0.000000 3.085992 2.560518 1.538664 2.558695 0.000000 2.421266 3.233223 2.603646 1.523810 2.973102 0.000000 4.998809 1.485920 2.535265 3.816805 2.871645 4.285844 0.000000 4.265626 1.478552 2.469541 3.166947 3.822359 4.185825 2.453518 0.000000 3.752540 3.225967 3.235337 2.546247 3.634085 1.419371 4.057453 4.193977 0.000000 2.715993 4.534012 3.648741 2.560264 3.582709 1.416399 5.472765 5.533112 2.445778 0.000000 4.870432 4.512332 4.535745 3.848592 4.631597 2.457094 5.101183 5.533766 1.412895 2.824097 0.000000 4.126185 5.524197 4.840808 3.858172 4.594725 2.455246 6.286927 6.606313 2.822893 1.413845 2.442791 0.000000 5.026254 5.521819 5.208723 4.367761 5.046943 2.844031 6.134144 6.613432 2.452711 2.453297 1.414883 1.413749 0.000000 6.181862 2.465185 3.822379 4.854554 4.264947 5.133179 1.477700 2.956923 4.521271 6.397052 5.386901 7.035875 6.604503 0.000000 7.272055 3.572501 4.990938 5.889199 5.465636 6.054069 2.709943 3.809517 5.235183 7.331439 5.932615 7.844408 7.233681 1.232697 0.000000 2.551980 2.139741 1.124532 2.171659 2.156242 3.503857 3.088843 2.541773 4.278090 4.423622 5.608122 5.721520 6.225504 4.403910 5.573833 0.000000 2.119958 2.585873 2.188705 1.110538 3.494055 2.155152 4.051331 2.748536 2.785613 3.305799 4.135063 4.500822 4.839015 4.859918 5.770296 2.576650 0.000000 2.658828 3.477733 2.155604 2.681222 1.104139 3.075451 3.959348 4.601940 4.063317 3.284804 4.976931 4.368607 5.111168 5.358030 6.557036 2.491488 3.738612 0.000000 3.636701 2.828122 2.201357 2.891967 1.103519 2.731619 2.943595 4.262330 3.091655 3.272354 3.850944 4.000969 4.255377 4.125359 5.233116 3.098093 3.818176 1.778616 0.000000 3.988547 2.918636 2.206423 3.531149 1.104314 4.057606 2.759838 4.078283 4.593405 4.667556 5.558396 5.623429 6.019433 4.193126 5.402609 2.475033 4.362521 1.785595 1.800459 0.000000 5.395426 2.175324 2.935412 4.415677 3.171966 5.114300 1.121230 2.754746 5.075687 6.238523 6.161112 7.151217 7.122885 2.110738 3.223046 3.112496 4.668906 4.185699 3.513320 2.698785 0.000000 5.040332 2.116589 2.698151 3.921840 2.446860 4.091259 1.102551 3.398025 3.860117 5.096054 4.711236 5.769564 5.608370 2.100927 3.224034 3.436695 4.403259 3.538094 2.212213 2.319235 1.786635 0.000000 4.619426 2.171069 2.838723 3.785142 4.070411 4.989745 2.794696 1.119274 5.174376 6.252012 6.531141 7.414313 7.540333 3.432279 4.304466 2.482686 3.477768 4.790274 4.714884 4.084135 2.627635 3.778269 0.000000 3.792405 2.129692 2.671372 2.810665 4.187736 3.925803 3.410856 1.103357 4.076061 5.235556 5.450019 6.362879 6.459528 3.923834 4.703679 2.672364 2.073889 4.775270 4.653185 4.648680 3.787468 4.230259 1.797210 0.000000 5.250061 2.122529 3.416945 4.035996 4.657413 4.826399 2.672062 1.102889 4.523860 6.227882 5.746151 7.164233 6.966671 2.572110 3.110779 3.619545 3.515175 5.530917 4.923994 4.864611 3.054024 3.688800 1.800894 1.782526 0.000000 4.144218 2.611337 3.104252 2.733323 3.781829 2.174189 3.419687 3.422252 1.095159 3.434589 2.183346 3.917939 3.447493 3.656227 4.287752 4.108961 2.680774 4.435044 3.351529 4.598066 4.478998 3.454539 4.475891 3.407649 3.569153 0.000000 2.294063 4.983621 3.837655 2.751133 3.712953 2.166308 5.975496 5.895535 3.430937 1.093199 3.917161 2.186248 3.448200 7.053246 8.070792 4.378498 3.564769 3.110503 3.663723 4.749247 6.597048 5.631026 6.468539 5.535889 6.719302 4.328663 0.000000 0.990175 3.877392 2.639370 2.021543 3.422712 3.284437 5.124066 4.104600 4.518961 3.704809 5.732007 5.115771 5.984498 6.336770 7.440682 2.272157 2.371340 3.039963 4.184287 4.134515 5.346556 5.320646 4.247067 3.593070 5.151438 4.734181 3.241579 0.000000 5.859147 4.952742 5.257874 4.719923 5.391415 3.446996 5.361285 5.903369 2.174698 3.920228 1.096148 3.438262 2.181090 5.351501 5.677079 6.348761 4.872700 5.871500 4.551045 6.220796 6.467182 4.999249 6.946624 5.900498 5.915895 2.511044 5.013254 6.673342 0.000000 4.735002 6.528353 5.723016 4.734527 5.337286 3.445181 7.266342 7.618055 3.919179 2.175917 3.438044 1.096316 2.179332 8.069528 8.895197 6.527818 5.419016 4.937712 4.778259 6.326509 8.081618 6.690314 8.378064 7.349313 8.221347 5.014228 2.517060 5.713595 4.347150 0.000000 6.087463 6.522513 6.269262 5.463922 6.018187 3.940194 7.027825 7.626730 3.446478 3.447183 2.183308 2.182540 1.096167 7.390249 7.918849 7.300086 5.913130 6.073034 5.152591 6.942346 8.034471 6.439606 8.573362 7.495682 7.911262 4.354931 4.356711 7.055231 2.516418 2.514408 0.000000 8.252750 4.589130 6.029164 6.841891 6.520442 6.931314 3.784511 4.693289 5.990167 8.205121 6.554240 8.624876 7.891418 2.307336 1.074665 6.612499 6.646349 7.609234 6.234098 6.463910 4.249940 4.251568 5.188235 5.519547 3.851225 5.017571 8.997252 8.430828 6.142565 9.679173 8.491225 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,5,8,14,13,11,12,9,10,7,3,6,4,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:32ONCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s2;s6;s6;s9;s10;s11s12;s7;s14;s3;s4;s5;s5;s5;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8556612 0.4004632 0.3141776 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= 7750 NPrTT= 39147 LenC2= 7247 LenP2D= 24279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.82D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.331911487645 -634.417142585612 -0.085231097967 -634.578100258997 -0.160957673385 -634.584504234396 -0.006403975399 -634.589860326178 -0.005356091781 -634.591741190238 -0.001880864060 -634.591813045835 -0.000071855598 -634.591820202907 -0.000007157072 -634.591724488124 0.000095714783 -634.591724897185 -0.000000409060 -634.591724908181 -0.000000010996 -634.591725114308 -0.000000206127 -634.591725124464 -0.000000010156 -634.591725124774 -0.000000000310 -634.591725124932 -0.000000000158 -634.591725124972 -0.000000000040 -634.591725124990 -0.000000000018 -634.591725125 17 6.312067722433e+02 -3.410939119013e+03 1.177807319096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 4160749568 MDV= 4015777793 LenX= 4015777793 LenY= 4015743496 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.61D+02 7.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 6.53D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 4.07D-01 9.90D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 9.21D-05 8.94D-04. 55 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.87D-08 1.38D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 1.25D-12 8.45D-08. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 5.02D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.596 -5.860 161.751 18.009 -6.347 99.047 279.574 -24.417 307.377 49.571 -21.476 163.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.200S 2017-05-24T14:45:49.000+02:00 -18.76416 -14.00240 -9.95456 -9.95182 -9.94149 -9.91704 -9.91675 -9.90572 -9.90310 -9.89461 -9.89429 -9.89399 -9.88945 -9.88860 -9.88698 -0.93318 -0.84991 -0.76463 -0.71833 -0.69320 -0.67087 -0.66013 -0.64646 -0.60815 -0.59004 -0.53864 -0.53158 -0.50296 -0.47971 -0.45765 -0.44942 -0.44322 -0.43080 -0.41969 -0.40498 -0.38990 -0.37893 -0.37439 -0.36700 -0.35953 -0.35710 -0.34713 -0.32598 -0.32523 -0.31435 -0.30470 -0.29713 -0.28615 -0.27546 -0.24572 -0.23924 -0.22872 -0.21282 -0.20699 -0.17174 -0.02743 -0.02403 -0.00450 0.00888 0.03588 0.07870 0.08152 0.09099 0.09731 0.10566 0.10986 0.11695 0.12135 0.12965 0.13480 0.13955 0.14370 0.14748 0.15653 0.15855 0.16466 0.17862 0.18187 0.18678 0.19232 0.19824 0.20735 0.21255 0.22085 0.22997 0.23855 0.24706 0.25441 0.25785 0.26814 0.27804 0.28466 0.29409 0.30433 0.30737 0.31218 0.31951 0.34176 0.34377 0.35446 0.36491 0.37029 0.37529 0.38094 0.39350 0.39627 0.40558 0.41691 0.41871 0.41967 0.42753 0.43572 0.44410 0.44752 0.46399 0.49025 0.49330 0.50159 0.52115 0.53296 0.54721 0.56018 0.57265 0.59602 0.60608 0.63111 0.64724 0.64924 0.66525 0.68121 0.73397 0.75661 0.76647 0.79684 0.80886 0.83940 0.84438 0.87376 0.91103 0.91664 0.92265 0.93213 0.94606 0.95630 0.96867 1.00370 1.01145 1.03112 1.03806 1.05632 1.07279 1.09234 1.12841 1.14022 1.14976 1.16891 1.18360 1.19847 1.22021 1.26875 1.27798 1.28366 1.32359 1.34450 1.37321 1.41633 1.51634 1.57982 1.74563 22.33053 22.38418 22.52408 22.56056 22.57143 22.60428 22.62461 22.64720 22.65472 22.68431 22.69859 22.75892 22.79462 31.53411 41.53075 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 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 H H -0.464025 -0.130873 -0.019719 -0.230143 -0.774022 0.402874 -0.430599 -0.646538 -0.391333 -0.401817 -0.233773 -0.225032 -0.246036 0.205052 -0.502698 0.179604 0.209770 0.253699 0.241974 0.219234 0.209439 0.265040 0.193028 0.223074 0.257110 0.271451 0.281779 0.339116 0.223350 0.220779 0.223259 0.276977 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 O N C C C C C C C C C C C C C -0.124909 -0.130873 0.159885 -0.020373 -0.059114 0.402874 0.043879 0.026674 -0.119882 -0.120038 -0.010423 -0.004253 -0.022777 0.205052 -0.225721 0.00000 -9.21676960e-01 -5.35942410e-01 8.39863576e-02 1.70596329e+02 -5.86040858e+00 1.61751196e+02 1.80092846e+01 -6.34724385e+00 9.90471447e+01 -9.1105 -3.6765 -0.0003 0.0006 0.0006 10.9854 24.3025 36.8265 52.2252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2639 36.5134 52.2183 93.0763 103.1816 129.1501 190.8380 217.8931 234.6232 238.8048 278.2147 285.4328 289.4246 313.2477 324.5697 346.6074 377.7914 403.6760 422.6923 436.1819 476.9475 541.6269 590.8476 616.4278 629.1796 646.9302 662.2537 707.2439 748.9363 777.7689 805.8131 861.9006 871.6347 928.9406 935.3293 955.6988 983.3993 988.8505 990.8408 991.7777 997.6470 1027.2261 1044.0976 1082.8809 1091.3514 1099.0028 1112.4887 1146.2824 1160.1245 1170.4458 1187.5501 1219.0449 1220.0471 1255.3923 1279.1093 1301.8979 1321.7060 1342.9512 1354.7198 1381.2178 1389.9509 1395.8077 1434.0724 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