Gaussian 09 GINC-KIMIK2065 CBGUSER 000284394 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12724.inp" -scrdir="/scratch/" chk=000284394.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 000284394 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 8 4 5 6 9 10 17 11 18 8 12 13 19 20 21 22 11 23 24 14 25 15 26 16 27 16 28 29 1.2454 1.477 1.3292 1.41 1.4039 1.4066 1.4881 1.3935 1.0916 1.3941 1.0898 1.4633 1.4116 1.4045 1.0962 1.1004 1.109 1.0969 1.4013 1.0889 1.0907 1.3938 1.0876 1.3979 1.0958 1.4007 1.0886 1.3965 1.0891 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 6 3 3 10 4 4 11 8 8 12 2 2 7 4 4 4 20 20 21 5 5 11 6 6 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 8 8 4 5 5 6 9 9 10 17 17 11 18 18 12 13 13 7 19 19 20 21 22 21 22 22 11 23 23 10 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 116.3408 125.977 117.6806 120.1574 118.477 121.3457 117.9894 121.4047 120.6038 119.5506 120.2038 120.2435 120.8232 119.3643 119.8115 117.8946 122.8756 119.2296 125.5316 118.7019 115.7648 111.6506 111.0181 113.1888 106.3099 107.3814 106.9205 119.8419 120.0461 120.1112 120.4371 119.8372 119.7253 120.1919 120.1133 119.6947 120.1487 119.8756 119.9757 120.3031 119.8761 119.8208 120.4206 119.5315 120.0479 119.7061 120.0403 120.2537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 1 1 3 3 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 17 17 4 4 18 18 12 12 13 13 8 8 13 13 8 8 12 12 5 5 23 23 7 7 25 25 7 7 26 26 12 12 27 27 13 13 28 28 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 4 5 7 19 7 19 6 9 6 9 10 17 10 17 11 18 11 18 20 21 22 20 21 22 11 23 11 23 10 24 10 24 2 19 2 19 14 25 14 25 15 26 15 26 6 24 6 24 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 57.5188 -120.8801 -122.0423 59.5588 0.8862 -178.6373 -179.5998 0.8767 -179.6972 0.8263 -1.3451 179.1784 179.4754 0.0088 1.0964 -178.3702 0.8082 -179.5569 -179.7109 -0.076 70.9291 -47.5087 -167.7591 -108.5338 133.0284 12.778 -0.2831 -179.959 179.1834 -0.4926 -0.0325 179.7314 -179.6657 0.0982 -177.7024 1.8335 2.4147 -178.0494 -179.8902 0.17 -0.0029 -179.9427 179.8485 -0.1461 -0.0329 179.9725 -0.2409 179.995 179.4349 -0.3293 0.0285 -179.9719 179.9686 -0.0319 0.0435 -179.9556 -179.9619 0.039 -0.0182 179.9798 179.9823 -0.0197 -0.0178 179.9841 179.9812 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6763 LenP2D= 22563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.86D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00812 0.01240 0.01595 0.01761 0.01783 0.01931 0.01995 0.02018 0.02054 0.02068 0.02085 0.02092 0.02101 0.02107 0.02116 0.02118 0.02126 0.02134 0.02139 0.02150 0.02158 0.02627 0.03637 0.07124 0.07315 0.13181 0.15116 0.15975 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16036 0.16062 0.16172 0.18920 0.21912 0.22006 0.22010 0.22706 0.23377 0.23843 0.24024 0.25083 0.25134 0.30714 0.31320 0.32849 0.33372 0.33749 0.33958 0.34092 0.34140 0.34624 0.34745 0.34846 0.34921 0.34946 0.35011 0.35092 0.35165 0.35358 0.39851 0.41344 0.41469 0.43716 0.44573 0.44843 0.45516 0.45740 0.45863 0.46003 0.46552 0.49206 0.50170 0.55519 0.63848 RFO step: Lambda=-2.38476845D-08. 1 2 0.00041503 0.00000008 0.00000008 0.00000006 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 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 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 2.53100 2.78489 2.55074 2.68669 2.66740 2.67820 2.86246 2.66772 2.06981 2.67225 2.07145 2.74332 2.70615 2.70583 2.06681 2.08940 2.08508 2.08423 2.66945 2.06909 2.07007 2.65714 2.07419 2.66519 2.06293 2.67774 2.07047 2.67338 2.07102 2.07063 2.02115 2.18593 2.07610 2.08170 2.06692 2.13375 2.03729 2.13189 2.11397 2.08922 2.08713 2.10654 2.12711 2.06839 2.08768 2.04254 2.17270 2.06794 2.21044 1.99805 2.07464 1.94695 1.92778 1.93336 1.85262 1.89297 1.90796 2.08366 2.09463 2.10484 2.09528 2.09137 2.09653 2.11213 2.08121 2.08985 2.09308 2.06923 2.12087 2.09489 2.09240 2.09589 2.11158 2.08196 2.08964 2.08674 2.09686 2.09958 0.97858 -2.12074 -2.16657 1.01729 0.02857 -3.10074 -3.10909 0.04478 -3.11069 0.04091 -0.01305 3.13855 3.10841 -0.00741 0.01042 -3.10541 0.00944 -3.12892 3.14114 0.00278 0.87565 -1.18039 2.98620 -2.25550 1.97164 -0.14496 -0.00363 -3.13384 3.11191 -0.01831 -0.00330 3.13544 3.13502 -0.00942 -3.13584 -0.00701 0.00501 3.13385 -3.14128 0.00086 0.00100 -3.14004 3.14030 -0.00277 -0.00204 3.13808 0.00018 -3.13856 3.13032 -0.00841 0.00027 -3.14143 3.14131 -0.00039 0.00185 -3.14065 -3.13823 0.00245 -0.00051 -3.14149 3.14119 0.00022 -0.00056 3.14042 -3.14123 -0.00026 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 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0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00010 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00005 0.00005 -0.00007 0.00018 -0.00005 -0.00014 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00005 0.00009 -0.00007 -0.00004 0.00003 -0.00004 0.00017 0.00010 0.00011 -0.00002 0.00007 -0.00006 -0.00006 -0.00002 -0.00003 0.00001 -0.00012 -0.00006 0.00001 0.00007 -0.00005 -0.00032 -0.00013 -0.00018 -0.00046 -0.00027 0.00003 0.00002 -0.00001 -0.00002 0.00013 0.00006 0.00007 0.00000 0.00002 0.00009 0.00003 0.00010 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00008 -0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00009 -0.00007 -0.00003 0.00001 0.00011 -0.00013 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00006 0.00003 -0.00008 0.00016 -0.00004 -0.00012 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00024 0.00023 0.00038 0.00037 0.00020 0.00024 0.00004 0.00009 0.00002 0.00005 0.00004 0.00006 0.00000 0.00006 -0.00002 0.00004 -0.00007 0.00000 -0.00009 -0.00002 -0.00030 -0.00055 -0.00036 -0.00027 -0.00053 -0.00034 0.00003 0.00004 -0.00003 -0.00002 0.00008 0.00003 0.00001 -0.00004 0.00012 0.00007 0.00013 0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 2.53096 2.78486 2.55074 2.68670 2.66743 2.67819 2.86249 2.66770 2.06980 2.67222 2.07144 2.74330 2.70615 2.70583 2.06682 2.08935 2.08507 2.08423 2.66942 2.06908 2.07007 2.65710 2.07417 2.66517 2.06294 2.67773 2.07046 2.67336 2.07102 2.07061 2.02113 2.18593 2.07611 2.08179 2.06686 2.13372 2.03730 2.13200 2.11384 2.08923 2.08714 2.10653 2.12710 2.06844 2.08765 2.04255 2.17270 2.06793 2.21051 1.99801 2.07461 1.94701 1.92780 1.93328 1.85278 1.89292 1.90784 2.08366 2.09464 2.10483 2.09530 2.09136 2.09653 2.11213 2.08117 2.08989 2.09308 2.06921 2.12089 2.09490 2.09240 2.09589 2.11159 2.08197 2.08963 2.08674 2.09687 2.09957 0.97882 -2.12052 -2.16619 1.01766 0.02877 -3.10050 -3.10905 0.04486 -3.11066 0.04096 -0.01301 3.13861 3.10841 -0.00735 0.01040 -3.10537 0.00937 -3.12892 3.14105 0.00276 0.87536 -1.18095 2.98583 -2.25577 1.97111 -0.14530 -0.00360 -3.13380 3.11187 -0.01833 -0.00323 3.13547 3.13503 -0.00945 -3.13572 -0.00694 0.00514 3.13393 -3.14128 0.00088 0.00100 -3.14003 3.14029 -0.00274 -0.00204 3.13811 0.00013 -3.13856 3.13026 -0.00843 0.00027 -3.14143 3.14129 -0.00041 0.00187 -3.14067 -3.13825 0.00240 -0.00049 -3.14147 3.14121 0.00023 -0.00058 3.14040 -3.14123 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.001577 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.891212e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 8 4 5 6 9 10 17 11 18 8 12 13 19 20 21 22 11 23 24 14 25 15 26 16 27 16 28 29 1.3393 1.4737 1.3498 1.4217 1.4115 1.4172 1.5147 1.4117 1.0953 1.4141 1.0962 1.4517 1.432 1.4319 1.0937 1.1057 1.1034 1.1029 1.4126 1.0949 1.0954 1.4061 1.0976 1.4104 1.0917 1.417 1.0956 1.4147 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 6 3 3 10 4 4 11 8 8 12 2 2 7 4 4 4 20 20 21 5 5 11 6 6 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 8 8 4 5 5 6 9 9 10 17 17 11 18 18 12 13 13 7 19 19 20 21 22 21 22 22 11 23 23 10 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 115.8036 125.2444 118.9517 119.2726 118.426 122.2549 116.7279 122.148 121.1216 119.7037 119.5835 120.696 121.8742 118.5103 119.6153 117.0292 124.4868 118.484 126.6487 114.4799 118.8679 111.5518 110.4535 110.7734 106.1471 108.4591 109.3183 119.3847 120.0135 120.5986 120.0508 119.8268 120.1222 121.0161 119.2444 119.7394 119.9248 118.5583 121.5168 120.0285 119.8856 120.0859 120.9848 119.2875 119.7276 119.5616 120.1412 120.2972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 8 8 1 1 3 3 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 17 17 4 4 18 18 12 12 13 13 8 8 13 13 8 8 12 12 5 5 23 23 7 7 25 25 7 7 26 26 12 12 27 27 13 13 28 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 4 5 7 19 7 19 6 9 6 9 10 17 10 17 11 18 11 18 20 21 22 20 21 22 11 23 11 23 10 24 10 24 2 19 2 19 14 25 14 25 15 26 15 26 6 24 6 24 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 56.0686 -121.5097 -124.1354 58.2864 1.6372 -177.6593 -178.138 2.5655 -178.2294 2.3439 -0.7478 179.8254 178.099 -0.4246 0.597 -177.9266 0.5409 -179.2739 179.9739 0.1592 50.1713 -67.6316 171.0964 -129.2306 112.9665 -8.3055 -0.2078 -179.5557 178.299 -1.0488 -0.1891 179.6476 179.6237 -0.5396 -179.6704 -0.4016 0.2873 179.5562 -179.9822 0.0494 0.0575 -179.911 179.9257 -0.1586 -0.1172 179.7986 0.0103 -179.826 179.3542 -0.482 0.0154 -179.9908 179.9837 -0.0225 0.1061 -179.9462 -179.8071 0.1406 -0.0291 -179.9938 179.9771 0.0123 -0.032 179.9327 -179.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.245412 0.000000 2.316247 1.477010 0.000000 2.960908 2.502421 1.409991 0.000000 3.386315 2.475889 1.403935 2.453288 0.000000 4.285361 3.775520 2.414188 1.406636 2.800943 0.000000 2.917083 2.483760 3.802215 4.823313 4.408300 6.083142 0.000000 2.294103 1.329228 2.402595 3.500075 3.012584 4.682467 1.463348 0.000000 2.959393 2.927500 2.527695 1.488113 3.820720 2.514841 4.952878 3.909144 0.000000 4.582842 3.757250 2.417120 2.824763 1.393464 2.426215 5.759258 4.332948 4.312861 0.000000 4.941469 4.259919 2.783169 2.435552 2.418382 1.394144 6.473787 5.016158 3.798280 1.401268 0.000000 4.309662 3.716388 4.850752 5.884828 5.254214 7.048244 1.411573 2.463071 6.074142 6.533387 7.326017 0.000000 2.820839 3.000200 4.471527 5.370831 5.234632 6.723345 1.404511 2.518994 5.244340 6.610130 7.248991 2.429281 0.000000 5.279743 4.907331 6.152482 7.157650 6.591143 8.373982 2.431912 3.750254 7.204342 7.895704 8.696272 1.393830 2.798443 0.000000 4.162465 4.394967 5.862451 6.746487 6.578503 8.106987 2.428810 3.789261 6.526223 7.962138 8.635093 2.796000 1.397938 2.418806 0.000000 5.225423 5.185597 6.583662 7.533634 7.166296 8.845513 2.810467 4.272885 7.404514 8.531706 9.283019 2.423792 2.425153 1.400663 1.396485 0.000000 3.600770 2.680943 2.169023 3.439341 1.091619 3.892476 4.102491 2.884495 4.695180 2.160021 3.410501 4.825495 4.966798 6.109029 6.223301 6.716582 0.000000 5.034054 4.658528 3.404682 2.160976 3.890748 1.089837 6.939880 5.587713 2.718869 3.411609 2.154555 7.911735 7.514185 9.211777 8.877611 9.647245 4.982269 0.000000 3.251466 2.089990 2.565376 3.653762 2.821665 4.612931 2.176603 1.096200 4.294979 3.995487 4.752496 2.613485 3.463490 4.005599 4.605234 4.825512 2.656388 5.545239 0.000000 3.262868 3.062394 2.932685 2.152586 4.240675 3.179973 4.625064 3.714475 1.100386 4.831441 4.400217 5.595189 5.011307 6.683150 6.207660 6.953320 5.029692 3.369435 4.024535 0.000000 2.307613 2.735238 2.775678 2.151326 4.123773 3.319383 4.675719 3.836457 1.109009 4.822773 4.497585 5.932995 4.681504 6.948982 5.924205 6.950168 4.850860 3.603236 4.479917 1.768099 0.000000 3.936754 4.001126 3.447320 2.168648 4.614676 2.655304 6.037143 5.002593 1.096864 4.848018 4.042795 7.146116 6.272754 8.258394 7.521962 8.428661 5.573449 2.406502 5.341603 1.770616 1.772309 0.000000 5.476844 4.630060 3.406601 3.913608 2.155657 3.411616 6.428766 5.060794 5.401683 1.088888 2.163372 7.082590 7.331316 8.427207 8.639379 9.129764 2.488502 4.308107 4.615760 5.902384 5.890342 5.915617 0.000000 6.009566 5.350606 3.873876 3.420915 3.404939 2.155551 7.542440 6.081196 4.669253 2.160756 1.090710 8.348456 8.338447 9.728366 9.723220 10.352637 4.309496 2.478624 5.751103 5.272523 5.418959 4.724211 2.488373 0.000000 4.831591 3.993995 4.859323 5.891527 5.080766 6.911265 2.171602 2.665270 6.244070 6.240882 7.062274 1.087589 3.417516 2.151165 3.883568 3.406763 4.644397 7.786357 2.344782 5.726183 6.288665 7.296903 6.705577 8.023623 0.000000 2.107089 2.717681 4.159692 4.938052 5.042720 6.305613 2.169504 2.758813 4.716456 6.380579 6.916263 3.424755 1.095813 3.894250 2.164669 3.416637 4.901215 7.047176 3.834828 4.663829 3.984724 5.687537 7.163249 8.001787 4.327355 0.000000 6.313710 5.847318 7.003484 8.011870 7.344158 9.169143 3.418190 4.616193 8.101797 8.593906 9.426679 2.153926 3.887027 1.088586 3.404776 2.159478 6.818635 10.007930 4.676090 7.517565 7.923903 9.147216 9.055278 10.424679 2.474851 4.982832 0.000000 4.587994 5.066626 6.541782 7.345412 7.320077 8.727422 3.412537 4.669699 7.000903 8.698275 9.321832 3.885119 2.154375 3.407475 1.089122 2.158587 6.996541 9.450919 5.570201 6.749691 6.265664 7.932534 9.400453 10.411855 4.972689 2.482273 4.306296 0.000000 6.230587 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0.51973 0.25037 0.51911 0.24928 0.51976 0.24726 1.1868 -1.8324 1.7916 2.8242 -77.3296 -88.4401 -96.5960 -0.0668 2.0301 1.0906 10.1256 -0.9848 -9.1408 -0.0668 2.0301 1.0906 2.7097 -20.9956 -15.1406 11.1035 -7.9538 4.7345 -4.2849 -7.1939 -0.7260 25.5732 -4583.9271 -794.2728 -346.0978 -100.7191 5.6795 -82.1297 10.5809 -59.4370 3.3230 -941.6656 -971.6826 -182.2185 -25.7530 -26.9193 -19.2147 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 0 198.15589999999992 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.339350 0.000000 2.384111 1.473700 0.000000 2.982511 2.498416 1.421733 0.000000 3.464808 2.478836 1.411529 2.481082 0.000000 4.306302 3.772881 2.417098 1.417245 2.813430 0.000000 2.990230 2.503728 3.821633 4.855485 4.417333 6.121708 0.000000 2.387945 1.349791 2.433012 3.541499 3.037927 4.730513 1.451704 0.000000 2.969832 2.948799 2.570534 1.514748 3.875344 2.553856 5.002112 3.963563 0.000000 4.661757 3.777609 2.441326 2.869934 1.411695 2.448625 5.795274 4.386401 4.384659 0.000000 4.997328 4.277308 2.804266 2.474834 2.438306 1.414091 6.523704 5.079780 3.862902 1.412614 0.000000 4.404368 3.744377 4.873889 5.935885 5.250607 7.104356 1.432035 2.459197 6.152906 6.559690 7.381294 0.000000 2.901310 3.069696 4.537717 5.433586 5.297972 6.792745 1.431866 2.551785 5.310467 6.693935 7.336959 2.461051 0.000000 5.392347 4.961574 6.197473 7.229792 6.605127 8.449655 2.470413 3.764633 7.306139 7.935927 8.767523 1.406096 2.839948 0.000000 4.257707 4.474069 5.936809 6.825265 6.641427 8.191128 2.460530 3.820661 6.615811 8.046317 8.730732 2.818636 1.410359 2.446884 0.000000 5.338635 5.262077 6.652626 7.619799 7.212125 8.936050 2.853104 4.302468 7.512439 8.601230 9.375491 2.445229 2.458617 1.416999 1.414694 0.000000 3.678276 2.675938 2.172241 3.462880 1.095298 3.908299 4.084354 2.884276 4.742001 2.184309 3.437483 4.782830 5.009262 6.082835 6.259535 6.727552 0.000000 5.042803 4.658544 3.412066 2.166382 3.909570 1.096164 6.985188 5.639782 2.743713 3.438914 2.175603 7.981300 7.584618 9.302288 8.966853 9.748853 5.004463 0.000000 3.316367 2.059514 2.534012 3.642746 2.793656 4.611380 2.199260 1.093710 4.302587 4.001960 4.768710 2.649660 3.515378 4.054574 4.659784 4.885219 2.617605 5.549493 0.000000 2.973648 2.825640 2.844185 2.178852 4.201059 3.338908 4.405855 3.530130 1.105662 4.901558 4.551924 5.453305 4.755491 6.547309 5.980764 6.780262 4.934954 3.595813 3.876450 0.000000 2.535295 3.009291 2.937580 2.163328 4.256698 3.232864 5.038042 4.169282 1.103376 4.883502 4.467398 6.327715 5.059681 7.380904 6.333091 7.389137 5.018753 3.434815 4.740920 1.765922 0.000000 4.048049 4.030293 3.471855 2.167020 4.644918 2.649666 6.045213 4.999184 1.102925 4.881875 4.060631 7.138124 6.360119 8.287580 7.631648 8.511444 5.605161 2.379501 5.233926 1.791971 1.799736 0.000000 5.561218 4.653737 3.434549 3.964797 2.176704 3.444639 6.460638 5.112529 5.479527 1.094916 2.183785 7.096596 7.412789 8.450975 8.716462 9.186007 2.518574 4.347661 4.628874 5.977944 5.956225 5.956881 0.000000 6.063178 5.372673 3.899648 3.459575 3.433803 2.177280 7.600817 6.153185 4.730595 2.179125 1.095432 8.414362 8.431773 9.808834 9.824387 10.452411 4.348934 2.500651 5.780804 5.464759 5.346577 4.733879 2.519704 0.000000 4.918839 3.998329 4.856192 5.925989 5.042994 6.949966 2.188895 2.649298 6.313284 6.235270 7.093747 1.097612 3.455473 2.170952 3.916248 3.438846 4.563928 7.842177 2.366336 5.629359 6.656947 7.239830 6.685240 8.067968 0.000000 2.167249 2.787041 4.227741 4.988839 5.118100 6.363250 2.176338 2.785877 4.759967 6.471572 7.000514 3.445221 1.091657 3.931481 2.188723 3.454674 4.964176 7.100318 3.866356 4.356583 4.320699 5.805708 7.256474 8.089037 4.350461 0.000000 6.430877 5.897930 7.041770 8.083737 7.343977 9.243330 3.460640 4.629794 8.209463 8.619167 9.489809 2.170897 3.935593 1.095646 3.441528 2.182862 6.774989 10.100512 4.724352 7.415034 8.361961 9.158373 9.059461 10.497653 2.496502 5.027112 0.000000 4.684031 5.162717 6.634947 7.437051 7.406004 8.824655 3.450482 4.713963 7.097833 8.803379 9.433807 3.914573 2.168513 3.439743 1.095938 2.177171 7.058934 9.550842 5.632563 6.513266 6.666877 8.086480 9.500015 10.527981 5.012184 2.517274 4.347252 0.000000 6.350530 6.343387 7.743988 8.696349 8.296079 10.022499 3.948831 5.397997 8.533380 9.686295 10.470884 3.438085 3.449632 2.183524 2.183118 1.095729 7.782361 10.822275 5.958625 7.777618 8.374522 9.515652 10.251433 11.547780 4.343300 4.360728 2.516446 2.510930 0.000000 1.4351283 0.2495711 0.2280337 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= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6746 LenP2D= 22446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.25D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.992878467596 -670.010119479850 -0.017241012254 -670.250162120168 -0.240042640318 -670.266417034478 -0.016254914310 -670.286533177720 -0.020116143242 -670.305433110846 -0.018899933126 -670.308183914165 -0.002750803319 -670.308290903294 -0.000106989129 -670.308300641164 -0.000009737870 -670.308310371425 -0.000009730261 -670.308308994182 0.000001377243 -670.308310651969 -0.000001657787 -670.308310685160 -0.000000033191 -670.308310766494 -0.000000081334 -670.308310769814 -0.000000003320 -670.308310769916 -0.000000000102 -670.308310769942 -0.000000000025 -670.308310770 17 6.677240471023e+02 -3.530069677237e+03 1.206837491563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66904229e-01 -7.20938864e-01 7.04888108e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018220930 0.079586236 -0.057054025 0.031528341 -0.062307610 0.044452116 0.002930610 -0.007726948 0.001630235 -0.000935051 0.003547763 -0.000821300 -0.010730945 -0.002177197 -0.002182443 0.000196345 0.004914225 0.000650817 0.026050786 -0.001681932 0.000919366 -0.026040153 -0.020221919 0.014349437 -0.010173471 0.018075058 -0.002090155 0.007496075 -0.008433853 -0.001932724 0.011966101 -0.007166282 0.000482973 -0.001015351 -0.005061763 0.003726528 -0.000365796 0.018387835 -0.014357853 -0.004185319 -0.007741391 0.006132342 -0.001931088 0.006280850 -0.005053364 -0.011374504 0.000424876 -0.000249344 -0.002404839 -0.000893188 -0.001131325 0.001383382 0.003282279 0.001766124 0.006088534 0.004486297 -0.002516663 -0.003131777 -0.000396510 0.003677189 0.001089323 -0.002511977 0.002530788 0.005322375 -0.000539579 0.002107652 0.001335225 -0.003719362 -0.001482908 0.003310273 -0.000896006 0.000378949 0.003421624 -0.004360207 0.003436863 -0.001255719 -0.003257958 0.002723621 -0.002669089 -0.003278387 0.002587020 -0.001940352 0.003162779 -0.002539630 -0.005744610 0.000223872 -0.000140288 0.079586236 0.015524946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.321899917956 -670.321936120419 -0.000036202463 -670.321930183487 0.000005936932 -670.321935996919 -0.000005813432 -670.322019959602 -0.000083962683 -670.322020136820 -0.000000177218 -670.322020075798 0.000000061022 -670.322020157600 -0.000000081802 -670.322020166840 -0.000000009240 -670.322020167239 -0.000000000399 -670.322020167303 -0.000000000063 -670.322020167311 -0.000000000008 -670.322020167 12 6.668935063817e+02 -3.506176914726e+03 1.195464037731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13273 0.85894 0.97843 0.96258 1.33666 0.92859 1.02305 0.47357 0.28370 0.35946 1.15942 0.83075 0.85630 0.70499 1.00963 0.98113 1.00409 0.14234 0.13402 0.24165 1.17437 0.81389 0.76111 0.37984 0.79489 0.92883 0.85102 -0.07922 -0.05611 0.13909 1.17443 0.81390 0.76014 0.39948 0.90903 0.88833 0.77237 -0.09900 -0.05948 0.13256 1.17438 0.81405 0.75376 0.53520 0.92864 0.89625 0.79447 0.08634 0.14074 0.23099 1.17440 0.81405 0.75399 0.54687 0.91028 0.90764 0.79179 0.09729 0.14418 0.24738 1.17437 0.81398 0.75715 0.41929 0.89457 0.87495 0.83532 -0.12483 -0.10317 0.03055 1.17429 0.81413 0.75682 0.49889 0.89437 0.86615 0.84948 0.04078 0.19549 0.22460 1.17417 0.81431 0.72307 0.72707 0.93338 0.87147 0.93379 0.22296 0.16788 0.22952 1.17440 0.81415 0.75378 0.53639 0.90363 0.91738 0.78696 -0.00356 0.14076 0.21299 1.17442 0.81415 0.75686 0.52939 0.93412 0.89271 0.77459 0.13912 0.01807 0.19541 1.17440 0.81404 0.75296 0.55432 0.92608 0.86195 0.81749 0.06629 0.18601 0.21642 1.17441 0.81399 0.75540 0.57343 0.93182 0.86455 0.80556 0.08334 0.18811 0.20514 1.17441 0.81415 0.75437 0.52712 0.92202 0.86678 0.81954 0.03061 0.14333 0.18494 1.17442 0.81412 0.75541 0.52589 0.92179 0.86577 0.81619 -0.00285 0.15582 0.19691 1.17443 0.81416 0.75739 0.52699 0.93973 0.85044 0.80646 0.14916 0.07175 0.14458 0.51331 0.22648 0.51568 0.24676 0.51405 0.22923 0.50699 0.25936 0.50253 0.21989 0.51183 0.27641 0.51510 0.25056 0.51539 0.25335 0.51614 0.26305 0.50575 0.18688 0.51614 0.25640 0.51563 0.25638 0.51574 0.25470 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.337715 -0.064322 0.292279 0.308248 -0.354799 -0.387891 0.427830 -0.315009 -0.797638 -0.236887 -0.228838 -0.369962 -0.395735 -0.237273 -0.223464 -0.235094 0.260208 0.237556 0.256718 0.233648 0.277584 0.211765 0.234334 0.231259 0.220807 0.307373 0.227467 0.227983 0.229569 0.00000 3.48550690e-01 -8.21976685e-01 7.65713190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8859 -2.0893 1.9462 2.9896 -75.5561 -88.4855 -97.4834 -0.0085 2.0302 1.0629 11.6189 -1.3105 -10.3084 -0.0085 2.0302 1.0629 -2.4811 -22.7066 -15.4336 10.7381 -8.9717 3.4711 -4.4582 -7.1847 -0.7443 26.2412 -4621.0378 -830.2992 -343.7315 -103.7339 8.5630 -89.6323 12.9977 -59.2474 7.2423 -959.0776 -993.1639 -187.0755 -26.0080 -28.1645 -19.5035 0 -670.3220202 6.877E-9 1.066E-5 8.6383789,-0.9743299,-7.6640489,-0.0063398,1.5094347,0.7902049 C01 [X(C14H13N1O1)] 0.3485507 -0.8219767 0.7657132 @ 0.000003403 -0.000019729 0.000016824 0.000013859 -0.000017544 -0.000016449 -0.000020820 0.000030241 -0.000003250 0.000004190 -0.000021755 -0.000011562 0.000007191 -0.000016136 0.000003436 0.000000207 0.000011758 0.000003495 0.000006933 -0.000013431 0.000005931 -0.000017624 0.000022916 -0.000016120 -0.000032308 0.000004251 0.000015529 -0.000000646 0.000006571 0.000004203 -0.000019230 0.000001494 0.000004080 -0.000022390 -0.000003494 0.000000060 -0.000019347 0.000002306 -0.000000944 0.000012399 0.000005975 -0.000007163 0.000007996 -0.000009062 0.000002479 0.000003252 0.000001577 -0.000004565 0.000006754 0.000001720 -0.000000672 0.000002269 -0.000006881 0.000001797 0.000000442 0.000000470 0.000006019 0.000022813 0.000000135 0.000004714 0.000023121 0.000003407 0.000004421 0.000002210 0.000003011 0.000001131 0.000001316 0.000004183 0.000002599 -0.000000721 0.000000510 0.000004155 0.000002161 0.000006694 -0.000006310 0.000004932 -0.000002024 -0.000002635 0.000001107 0.000002363 -0.000006334 0.000000411 -0.000001494 -0.000000093 0.000006122 0.000001966 -0.000004778 198.15589999999992 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000284394 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13369.inp" -scrdir="/scratch/" chk=000284394-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 000284394 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000060 0.000018 0.028807 0.006924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.4973391772 186 436 186 56 56 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 29 29 29 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 0 198.15589999999992 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.339350 0.000000 2.384112 1.473700 0.000000 2.982511 2.498416 1.421732 0.000000 3.464808 2.478836 1.411530 2.481082 0.000000 4.306302 3.772881 2.417098 1.417245 2.813430 0.000000 2.990229 2.503727 3.821633 4.855484 4.417332 6.121708 0.000000 2.387944 1.349790 2.433011 3.541499 3.037927 4.730513 1.451704 0.000000 2.969833 2.948800 2.570535 1.514748 3.875345 2.553856 5.002112 3.963564 0.000000 4.661757 3.777609 2.441326 2.869933 1.411695 2.448625 5.795274 4.386401 4.384659 0.000000 4.997329 4.277309 2.804266 2.474834 2.438307 1.414092 6.523704 5.079780 3.862903 1.412614 0.000000 4.404368 3.744376 4.873889 5.935885 5.250606 7.104356 1.432036 2.459198 6.152907 6.559690 7.381294 0.000000 2.901310 3.069695 4.537716 5.433586 5.297972 6.792745 1.431866 2.551785 5.310468 6.693935 7.336959 2.461051 0.000000 5.392347 4.961573 6.197473 7.229792 6.605126 8.449655 2.470414 3.764633 7.306140 7.935927 8.767524 1.406096 2.839948 0.000000 4.257706 4.474068 5.936809 6.825265 6.641426 8.191128 2.460530 3.820660 6.615811 8.046316 8.730733 2.818635 1.410358 2.446885 0.000000 5.338634 5.262076 6.652626 7.619798 7.212124 8.936050 2.853104 4.302467 7.512439 8.601230 9.375491 2.445229 2.458617 1.417000 1.414694 0.000000 3.678276 2.675938 2.172241 3.462880 1.095297 3.908299 4.084355 2.884277 4.742002 2.184308 3.437483 4.782831 5.009262 6.082836 6.259535 6.727552 0.000000 5.042804 4.658545 3.412066 2.166382 3.909571 1.096164 6.985188 5.639783 2.743713 3.438914 2.175603 7.981300 7.584618 9.302289 8.966853 9.748853 5.004463 0.000000 3.316367 2.059514 2.534011 3.642745 2.793655 4.611380 2.199260 1.093711 4.302588 4.001959 4.768710 2.649660 3.515378 4.054575 4.659784 4.885219 2.617605 5.549493 0.000000 2.973649 2.825640 2.844186 2.178852 4.201060 3.338908 4.405854 3.530131 1.105662 4.901558 4.551925 5.453306 4.755492 6.547309 5.980765 6.780262 4.934954 3.595814 3.876450 0.000000 2.535295 3.009292 2.937581 2.163329 4.256699 3.232864 5.038042 4.169282 1.103376 4.883501 4.467399 6.327715 5.059682 7.380905 6.333091 7.389137 5.018753 3.434815 4.740921 1.765922 0.000000 4.048049 4.030293 3.471855 2.167020 4.644919 2.649666 6.045212 4.999183 1.102925 4.881874 4.060631 7.138124 6.360119 8.287580 7.631647 8.511443 5.605161 2.379501 5.233926 1.791970 1.799736 0.000000 5.561218 4.653737 3.434549 3.964798 2.176704 3.444639 6.460638 5.112529 5.479527 1.094917 2.183785 7.096597 7.412789 8.450975 8.716462 9.186007 2.518574 4.347661 4.628873 5.977945 5.956226 5.956881 0.000000 6.063179 5.372673 3.899648 3.459575 3.433804 2.177280 7.600817 6.153186 4.730595 2.179125 1.095431 8.414363 8.431773 9.808835 9.824387 10.452411 4.348934 2.500650 5.780804 5.464759 5.346577 4.733879 2.519705 0.000000 4.918839 3.998328 4.856192 5.925989 5.042994 6.949966 2.188895 2.649299 6.313285 6.235270 7.093747 1.097613 3.455473 2.170952 3.916248 3.438847 4.563929 7.842178 2.366336 5.629360 6.656948 7.239830 6.685239 8.067968 0.000000 2.167249 2.787041 4.227741 4.988839 5.118100 6.363250 2.176339 2.785877 4.759967 6.471572 7.000514 3.445222 1.091658 3.931482 2.188723 3.454674 4.964177 7.100319 3.866356 4.356583 4.320700 5.805708 7.256474 8.089037 4.350462 0.000000 6.430877 5.897930 7.041770 8.083737 7.343977 9.243330 3.460640 4.629794 8.209464 8.619167 9.489810 2.170897 3.935593 1.095645 3.441528 2.182863 6.774989 10.100512 4.724353 7.415034 8.361961 9.158372 9.059461 10.497654 2.496502 5.027113 0.000000 4.684031 5.162716 6.634946 7.437051 7.406003 8.824654 3.450482 4.713963 7.097833 8.803378 9.433807 3.914572 2.168513 3.439743 1.095938 2.177170 7.058934 9.550842 5.632563 6.513266 6.666877 8.086479 9.500015 10.527981 5.012185 2.517274 4.347252 0.000000 6.350530 6.343387 7.743988 8.696349 8.296079 10.022499 3.948832 5.397997 8.533381 9.686295 10.470884 3.438085 3.449632 2.183525 2.183119 1.095729 7.782362 10.822275 5.958626 7.777618 8.374522 9.515652 10.251433 11.547781 4.343301 4.360728 2.516446 2.510930 0.000000 C14H13NO 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 0 198.15589999999992 AuxInfo=1/0/N:9,16,14,15,11,10,6,12,13,5,8,4,7,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;;s2s7;s4;s5;s6s10;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4351282 0.2495711 0.2280337 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= 7503 NPrTT= 38601 LenC2= 6746 LenP2D= 22446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.25D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.016373012426 -670.102180865727 -0.085807853301 -670.082836062873 0.019344802854 -669.440124515089 0.642711547784 -669.440216837971 -0.000092322882 -669.268575885318 0.171640952653 -669.906592444173 -0.638016558855 -669.556697330035 0.349895114138 -670.307400525635 -0.750703195600 -670.307798513826 -0.000397988191 -670.321261539837 -0.013463026011 -670.321936725361 -0.000675185524 -670.321990323753 -0.000053598391 -670.322002846409 -0.000012522656 -670.322006251319 -0.000003404911 -670.322006619072 -0.000000367753 -670.322006675552 -0.000000056480 -670.322006677333 -0.000000001781 -670.322006678067 -0.000000000734 -670.322006678097 -0.000000000030 -670.322006678112 -0.000000000015 -670.322006678 21 6.668936122662e+02 -3.506177058699e+03 1.195464100577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510303. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 9.08D+02 2.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 2.82D+02 2.72D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 9.59D-01 7.86D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 4.29D-04 1.79D-03. 63 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 5.50D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 3.62D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.16D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.597 0.280 151.366 -2.877 -8.345 93.961 543.323 47.022 353.277 -33.395 -58.955 188.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.100S 2018-03-29T22:48:50.000+02:00 -18.74461 -14.12270 -9.95475 -9.94632 -9.93198 -9.92653 -9.92258 -9.91827 -9.91788 -9.91515 -9.91269 -9.91008 -9.90976 -9.90639 -9.90115 -9.88971 -0.99535 -0.80746 -0.78712 -0.76863 -0.71340 -0.70509 -0.67779 -0.67350 -0.62870 -0.59765 -0.56219 -0.55039 -0.53992 -0.51144 -0.48505 -0.46044 -0.44256 -0.43847 -0.42911 -0.40603 -0.39514 -0.38879 -0.38226 -0.37484 -0.37336 -0.36756 -0.36183 -0.34695 -0.32992 -0.32262 -0.32032 -0.31218 -0.31165 -0.30075 -0.25207 -0.23976 -0.22935 -0.22812 -0.19331 -0.18184 -0.09133 -0.04855 -0.04588 -0.03840 -0.00198 0.07297 0.07717 0.09724 0.10038 0.10194 0.11272 0.12232 0.12520 0.13069 0.13319 0.13872 0.14335 0.15055 0.15970 0.17057 0.17487 0.17831 0.18417 0.20802 0.21648 0.22129 0.22623 0.23900 0.24377 0.25076 0.26405 0.27434 0.27764 0.28532 0.28851 0.28946 0.29281 0.31621 0.33087 0.33628 0.34462 0.34616 0.35233 0.35776 0.36192 0.36896 0.37208 0.37827 0.38608 0.38812 0.39145 0.39316 0.40085 0.40333 0.40828 0.41103 0.41588 0.43162 0.43409 0.45518 0.45686 0.47721 0.48522 0.49434 0.51043 0.52861 0.53135 0.53990 0.57276 0.60054 0.60492 0.61088 0.61880 0.62667 0.62880 0.65401 0.66158 0.67288 0.69483 0.71654 0.72158 0.74507 0.81008 0.82704 0.85908 0.89253 0.90508 0.90767 0.91741 0.92657 0.95053 0.96173 0.97626 0.98962 1.00407 1.03727 1.05178 1.07379 1.08989 1.11032 1.13199 1.13557 1.17370 1.18835 1.19940 1.24870 1.27116 1.29777 1.32553 1.37165 1.44331 1.47108 1.50542 1.69999 22.27395 22.33903 22.50980 22.52909 22.55315 22.56673 22.60218 22.63010 22.64860 22.66924 22.67610 22.68861 22.76985 22.77385 31.45409 41.54915 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.337715 -0.064382 0.292464 0.308237 -0.354820 -0.387917 0.427868 -0.315057 -0.797717 -0.236889 -0.228841 -0.369941 -0.395807 -0.237266 -0.223473 -0.235087 0.260207 0.237572 0.256733 0.233652 0.277584 0.211777 0.234326 0.231259 0.220802 0.307415 0.227461 0.227982 0.229573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.337715 -0.064382 0.292464 0.308237 -0.094613 -0.150345 0.427868 -0.058324 -0.074703 -0.002563 0.002418 -0.149139 -0.088392 -0.009804 0.004509 -0.005514 0.00000 3.34723620e-01 -8.82088302e-01 7.02289547e-01 2.87596921e+02 2.79550481e-01 1.51365709e+02 -2.87746051e+00 -8.34483318e+00 9.39611916e+01 -6.6502 -3.3488 -0.0004 -0.0002 0.0005 4.5526 35.2548 48.0237 74.9911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2181 47.9566 74.9883 102.7917 115.9413 162.4976 188.5216 201.1743 254.4908 301.7170 331.6410 373.9942 392.4596 408.6555 453.0895 490.7260 520.8668 548.9283 587.9411 615.1273 640.9464 661.4083 697.2248 718.7579 760.6303 764.7243 773.6643 822.8640 835.1232 856.5164 865.1383 872.4241 932.7159 945.4691 982.7397 983.4683 986.8272 992.1831 1005.2750 1024.3153 1040.8132 1048.1409 1054.0322 1086.8657 1114.2585 1170.8492 1172.5477 1175.2758 1187.9261 1218.8117 1244.1604 1282.6749 1324.0471 1373.2791 1379.1136 1394.9684 1403.2365 1428.4615 1433.7912 1455.0623 1468.7774 1477.0809 1481.9265 1542.4419 1571.6300 1589.0158 1607.0271 1611.2241 2990.5406 3073.9327 3099.3499 3115.0292 3128.2862 3129.3394 3138.8855 3143.3367 3150.1894 3156.3027 3161.6761 3168.4848 3187.9351 4.6041 4.0001 4.7573 3.9698 1.1637 3.5748 4.0562 4.8658 3.9714 3.8657 7.6990 4.9933 3.1473 2.8689 3.2040 3.9450 3.4424 5.4521 4.7335 6.3439 5.4822 6.3286 1.7471 2.6440 1.5012 1.9670 2.8428 1.4512 4.2457 1.2672 3.1801 1.6711 1.4498 1.3791 1.3696 6.1581 1.3264 1.6409 1.3277 2.2499 2.5457 1.5708 2.6465 1.6651 1.9285 1.6348 1.1856 1.1263 1.1159 2.5908 2.8020 1.4468 1.3511 4.2368 6.3181 2.4428 1.2725 2.0804 2.3891 1.0753 2.1635 1.3113 2.0231 5.5475 5.5977 6.2592 5.9628 6.7835 1.0372 1.0959 1.1005 1.0873 1.0862 1.0873 1.0890 1.0937 1.0945 1.0903 1.0996 1.1009 1.0951 0.0034 0.0054 0.0158 0.0247 0.0092 0.0556 0.0849 0.1160 0.1515 0.2073 0.4989 0.4115 0.2856 0.2823 0.3875 0.5597 0.5503 0.9679 0.9641 1.4143 1.3269 1.6312 0.5004 0.8048 0.5117 0.6777 1.0025 0.5790 1.7446 0.5477 1.4023 0.7494 0.7431 0.7263 0.7793 3.5093 0.7611 0.9518 0.7905 1.3909 1.6248 1.0167 1.7323 1.1589 1.4107 1.3204 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