Gaussian 09 GINC-KIMIK2031 CBGUSER 000266053 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000266053.chk nprocshared=4 mem=7GB #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 000266053 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 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 15 15 15 16 16 16 9 15 11 16 14 32 14 6 7 17 18 8 19 20 9 10 14 21 22 12 11 23 13 13 24 25 26 27 28 29 30 31 1.3865 1.4461 1.3821 1.4462 1.3835 0.9923 1.2072 1.5353 1.5021 1.1071 1.1147 1.5315 1.1137 1.1079 1.4169 1.3976 1.4956 1.1115 1.1161 1.4004 1.4024 1.0856 1.4057 1.3937 1.0869 1.088 1.0981 1.0935 1.0938 1.0935 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 11 14 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 6 6 6 14 14 21 1 1 7 7 7 11 2 2 10 9 9 13 11 11 12 3 3 4 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 32 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 14 21 22 21 22 22 7 12 12 11 23 23 10 13 13 13 24 24 12 25 25 4 8 8 26 27 28 27 28 28 29 30 31 30 31 31 117.5248 117.7891 112.7513 111.9474 110.5096 108.5554 111.0457 108.8016 105.7441 111.8864 109.3612 109.7306 109.985 110.1229 105.5579 120.2291 121.2242 118.5467 111.5216 111.1475 110.1806 109.9439 109.142 104.6726 113.134 125.0758 121.7903 119.3664 119.623 121.0101 125.4662 112.6297 121.904 119.3868 121.1998 119.4134 119.0058 119.6531 121.3411 119.0478 109.2709 131.6811 101.6527 110.5227 110.4442 110.9455 110.8235 112.0012 110.4204 101.7151 110.4459 110.8921 112.015 110.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 11 11 11 32 32 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 5 19 19 19 20 20 20 5 5 10 10 5 5 9 9 6 6 21 21 22 22 1 1 7 7 7 7 23 23 2 2 10 10 9 9 24 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 15 15 15 11 11 16 16 16 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 12 26 27 28 10 13 29 30 31 4 8 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 14 21 22 14 21 22 14 21 22 1 12 1 12 11 23 11 23 3 4 3 4 3 4 13 24 13 24 2 13 2 13 12 25 12 25 11 25 11 25 -178.9918 1.0263 179.7532 61.9175 -62.5853 0.7694 -179.3934 -62.6532 179.5835 61.7959 -0.6469 179.1875 -66.6433 55.4678 170.8116 57.6972 179.8083 -64.8478 173.2382 -64.6507 50.6932 -73.9516 105.935 162.0073 -18.1061 46.023 -134.0905 178.5243 -58.4044 57.1598 56.7711 179.8424 -64.5934 -59.1545 63.9168 179.481 -0.0319 179.9507 -179.9215 0.0612 179.9804 0.2338 -0.1312 -179.8778 169.1571 -11.0367 45.402 -134.7918 -68.8768 110.9294 179.9783 0.0008 -0.0021 -179.9797 179.9714 0.1484 -0.2856 179.8914 -179.9322 0.1011 -0.0885 179.9449 0.0144 179.9805 179.9924 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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= 8256 NPrTT= 42000 LenC2= 7479 LenP2D= 24608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00310 0.00664 0.00820 0.01075 0.01085 0.01487 0.01876 0.01887 0.01914 0.01969 0.02007 0.02047 0.02052 0.02085 0.02094 0.02115 0.02132 0.03405 0.03533 0.04038 0.04367 0.04744 0.05067 0.05400 0.08192 0.09304 0.09624 0.09906 0.09925 0.10588 0.10598 0.12078 0.13032 0.13209 0.14944 0.15331 0.16000 0.16000 0.16000 0.16000 0.16003 0.16029 0.16133 0.16593 0.19357 0.21955 0.22048 0.22268 0.22900 0.23526 0.24329 0.24962 0.25000 0.25005 0.25850 0.26531 0.28806 0.29615 0.31323 0.31827 0.31994 0.32167 0.32292 0.32383 0.32675 0.32844 0.32944 0.33891 0.33941 0.34390 0.34405 0.34413 0.34587 0.35009 0.35184 0.35378 0.37530 0.38789 0.41250 0.41850 0.42041 0.44912 0.45551 0.47040 0.47510 0.48780 0.49443 0.51842 0.88034 RFO step: Lambda=-4.20752918D-07. 1 2 0.00064440 0.00000095 0.00000061 0.00000010 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 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 2.66859 2.76410 2.66192 2.76331 2.66191 1.88230 2.36310 2.93927 2.87411 2.09335 2.08980 2.91076 2.08503 2.09123 2.69054 2.67492 2.86142 2.09218 2.09479 2.67675 2.67859 2.06974 2.66906 2.66252 2.06730 2.06732 2.07888 2.09353 2.09330 2.09420 2.07885 2.09402 2.05033 2.04764 1.89897 1.98468 1.90991 1.87693 1.90862 1.90514 1.87531 1.96495 1.90653 1.90141 1.91737 1.91051 1.86007 2.10202 2.11436 2.06679 1.97345 1.94848 1.92763 1.88689 1.87697 1.84443 2.01476 2.16320 2.10521 2.11374 2.06092 2.10848 2.17611 2.01710 2.08997 2.09724 2.11154 2.07441 2.09342 2.07527 2.11449 2.11893 1.93714 2.22702 1.83569 1.94497 1.94430 1.91424 1.91254 1.91070 1.94597 1.83660 1.94524 1.91216 1.90965 1.91284 -3.12291 0.01182 3.13222 1.05922 -1.08035 0.00801 -3.13174 -1.07319 3.13841 1.06640 -0.01339 3.11480 -1.11241 1.02261 3.04809 1.02740 -3.12076 -1.09528 3.05929 -1.08887 0.93661 -1.28344 1.85044 2.85922 -0.29008 0.81218 -2.33713 3.09594 -1.05492 0.99180 0.96704 3.09936 -1.13710 -1.06974 1.06259 3.10930 -0.01693 3.13127 3.13217 -0.00281 -3.13262 0.01834 0.00141 -3.13082 2.96325 -0.19278 0.79683 -2.35920 -1.18720 1.93995 -3.13332 0.00512 0.00107 3.13951 -3.13794 0.00174 -0.00596 3.13371 3.13633 -0.00142 -0.00352 -3.14127 0.00213 3.13979 -3.13637 0.00128 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00005 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00008 0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00007 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00010 0.00008 -0.00010 0.00008 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 -0.00007 0.00008 -0.00002 0.00004 0.00030 0.00005 -0.00008 -0.00006 0.00005 0.00002 -0.00007 0.00000 0.00001 -0.00003 0.00004 -0.00014 0.00014 0.00000 -0.00004 0.00001 -0.00001 0.00006 0.00002 -0.00013 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00007 -0.00016 -0.00034 -0.00008 0.00007 0.00008 -0.00004 -0.00016 0.00015 -0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00007 0.00001 0.00005 -0.00007 0.00003 0.00013 -0.00006 -0.00029 0.00026 0.00013 -0.00003 -0.00010 0.00005 -0.00006 0.00001 -0.00001 0.00011 -0.00010 0.00003 -0.00002 0.00000 0.00007 0.00003 -0.00010 -0.00009 -0.00003 0.00016 0.00004 -0.00010 -0.00006 0.00009 0.00010 -0.00007 -0.00007 -0.00003 -0.00006 0.00010 -0.00004 0.00011 -0.00016 0.00001 0.00000 -0.00008 0.00012 0.00035 0.00030 -0.00008 -0.00015 -0.00023 -0.00156 0.00164 -0.00027 -0.00028 -0.00024 -0.00033 -0.00034 -0.00029 -0.00007 -0.00008 -0.00004 -0.00050 -0.00056 -0.00050 -0.00057 -0.00057 -0.00063 0.00074 0.00064 0.00107 0.00074 0.00063 0.00107 0.00075 0.00065 0.00108 0.00006 -0.00010 0.00012 -0.00004 0.00012 0.00019 0.00005 0.00012 -0.00150 0.00196 -0.00145 0.00201 -0.00158 0.00187 -0.00017 -0.00020 0.00000 -0.00002 -0.00008 -0.00003 -0.00015 -0.00010 0.00004 0.00007 -0.00001 0.00003 0.00002 -0.00002 0.00005 0.00001 0.00007 -0.00011 0.00005 -0.00004 -0.00047 -0.00011 0.00008 0.00002 -0.00012 0.00000 0.00011 0.00002 0.00000 0.00005 -0.00010 0.00021 -0.00017 0.00002 0.00005 0.00003 0.00008 -0.00010 -0.00003 0.00019 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00017 0.00040 0.00069 0.00012 -0.00007 -0.00010 0.00001 0.00029 -0.00028 -0.00004 0.00002 -0.00002 -0.00002 0.00010 -0.00005 0.00011 0.00000 -0.00011 0.00019 -0.00008 -0.00026 0.00026 0.00028 -0.00041 -0.00023 0.00009 0.00013 -0.00002 0.00006 -0.00004 0.00007 -0.00019 0.00012 0.00002 0.00000 -0.00001 -0.00014 -0.00008 0.00021 0.00029 0.00000 -0.00028 -0.00007 0.00015 0.00005 -0.00015 -0.00016 0.00016 0.00010 0.00003 0.00007 -0.00016 0.00012 -0.00018 0.00038 -0.00002 0.00009 0.00023 -0.00012 -0.00063 -0.00057 0.00014 0.00026 0.00042 -0.00041 0.00043 0.00040 0.00036 0.00031 0.00045 0.00041 0.00036 0.00002 -0.00001 -0.00007 0.00065 0.00079 0.00065 0.00078 0.00081 0.00095 -0.00131 -0.00088 -0.00161 -0.00129 -0.00086 -0.00159 -0.00129 -0.00086 -0.00159 -0.00022 0.00017 -0.00035 0.00004 -0.00017 -0.00033 -0.00004 -0.00020 -0.00100 -0.00010 -0.00123 -0.00033 -0.00102 -0.00011 0.00040 0.00041 -0.00003 -0.00002 0.00009 0.00003 0.00026 0.00020 -0.00008 -0.00006 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00017 -0.00006 0.00000 -0.00004 -0.00007 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00006 0.00007 -0.00003 0.00002 0.00001 0.00004 0.00008 -0.00003 -0.00001 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 0.00024 0.00034 0.00004 0.00000 -0.00002 -0.00003 0.00013 -0.00013 -0.00006 0.00004 0.00002 -0.00003 0.00006 -0.00003 0.00004 0.00001 -0.00006 0.00012 -0.00004 -0.00013 0.00020 -0.00002 -0.00015 -0.00010 0.00006 0.00003 0.00003 0.00000 -0.00003 0.00006 -0.00008 0.00002 0.00004 -0.00003 -0.00002 -0.00007 -0.00004 0.00011 0.00019 -0.00003 -0.00012 -0.00003 0.00005 -0.00001 -0.00006 -0.00006 0.00009 0.00003 0.00000 0.00001 -0.00006 0.00008 -0.00007 0.00023 -0.00001 0.00009 0.00014 0.00000 -0.00028 -0.00027 0.00006 0.00011 0.00019 -0.00197 0.00207 0.00013 0.00008 0.00007 0.00012 0.00007 0.00007 -0.00005 -0.00010 -0.00010 0.00016 0.00022 0.00015 0.00021 0.00025 0.00031 -0.00057 -0.00024 -0.00054 -0.00055 -0.00023 -0.00052 -0.00053 -0.00021 -0.00051 -0.00017 0.00006 -0.00023 0.00000 -0.00005 -0.00014 0.00001 -0.00008 -0.00250 0.00186 -0.00268 0.00168 -0.00259 0.00176 0.00022 0.00021 -0.00003 -0.00004 0.00001 0.00001 0.00011 0.00010 -0.00004 0.00002 -0.00003 0.00002 0.00005 -0.00001 0.00006 0.00000 2.66859 2.76407 2.66195 2.76331 2.66174 1.88224 2.36310 2.93923 2.87404 2.09337 2.08983 2.91077 2.08504 2.09126 2.69048 2.67499 2.86139 2.09221 2.09479 2.67679 2.67866 2.06971 2.66905 2.66258 2.06729 2.06733 2.07890 2.09354 2.09331 2.09421 2.07886 2.09403 2.05043 2.04788 1.89931 1.98472 1.90992 1.87691 1.90859 1.90527 1.87518 1.96489 1.90656 1.90143 1.91734 1.91056 1.86003 2.10206 2.11437 2.06673 1.97357 1.94844 1.92750 1.88710 1.87696 1.84428 2.01466 2.16326 2.10524 2.11377 2.06093 2.10845 2.17617 2.01702 2.08999 2.09728 2.11151 2.07439 2.09335 2.07523 2.11460 2.11912 1.93711 2.22691 1.83567 1.94503 1.94429 1.91418 1.91249 1.91079 1.94600 1.83661 1.94525 1.91210 1.90973 1.91277 -3.12268 0.01181 3.13230 1.05936 -1.08035 0.00773 -3.13201 -1.07314 3.13852 1.06659 -0.01536 3.11687 -1.11229 1.02269 3.04816 1.02752 -3.12069 -1.09522 3.05924 -1.08897 0.93651 -1.28328 1.85066 2.85937 -0.28987 0.81242 -2.33682 3.09537 -1.05516 0.99126 0.96649 3.09914 -1.13763 -1.07027 1.06238 3.10880 -0.01710 3.13134 3.13193 -0.00282 -3.13267 0.01819 0.00142 -3.13090 2.96075 -0.19093 0.79415 -2.35752 -1.18979 1.94172 -3.13310 0.00533 0.00104 3.13947 -3.13793 0.00174 -0.00586 3.13381 3.13629 -0.00140 -0.00355 -3.14124 0.00218 3.13978 -3.13632 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000029 0.004148 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.657676e-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 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 15 15 15 16 16 16 9 15 11 16 14 32 14 6 7 17 18 8 19 20 9 10 14 21 22 12 11 23 13 13 24 25 26 27 28 29 30 31 1.4122 1.4627 1.4086 1.4623 1.4086 0.9961 1.2505 1.5554 1.5209 1.1078 1.1059 1.5403 1.1034 1.1066 1.4238 1.4155 1.5142 1.1071 1.1085 1.4165 1.4174 1.0953 1.4124 1.4089 1.094 1.094 1.1001 1.1078 1.1077 1.1082 1.1001 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 11 14 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 6 6 6 14 14 21 1 1 7 7 7 11 2 2 10 9 9 13 11 11 12 3 3 4 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 32 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 14 21 22 21 22 22 7 12 12 11 23 23 10 13 13 13 24 24 12 25 25 4 8 8 26 27 28 27 28 28 29 30 31 30 31 31 117.475 117.3211 108.8029 113.7136 109.4299 107.5404 109.3558 109.1563 107.4474 112.5831 109.2359 108.9428 109.857 109.4639 106.5739 120.4368 121.1437 118.4181 113.0702 111.6399 110.4449 108.1111 107.5425 105.6778 115.4372 123.9421 120.6195 121.1085 118.0821 120.8072 124.6821 115.5715 119.7463 120.1629 120.9822 118.8547 119.9443 118.9042 121.1512 121.4058 110.99 127.599 105.1775 111.4388 111.4002 109.6777 109.5807 109.4752 111.4957 105.2297 111.4539 109.5589 109.4149 109.5978 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 9 9 9 16 16 11 11 11 32 32 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 5 19 19 19 20 20 20 5 5 10 10 5 5 9 9 6 6 21 21 22 22 1 1 7 7 7 7 23 23 2 2 10 10 9 9 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 15 15 15 11 11 16 16 16 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 12 26 27 28 10 13 29 30 31 4 8 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 14 21 22 14 21 22 14 21 22 1 12 1 12 11 23 11 23 3 4 3 4 3 4 13 24 13 24 2 13 2 13 12 25 12 25 11 25 11 -178.9296 0.6773 179.4627 60.6887 -61.8995 0.459 -179.4354 -61.4895 179.8175 61.1 -0.7669 178.4649 -63.7366 58.5913 174.6427 58.8655 -178.8066 -62.7551 175.2846 -62.3875 53.6639 -73.5356 106.0224 163.8215 -16.6205 46.5342 -133.9078 177.3844 -60.4425 56.8259 55.4073 177.5804 -65.1512 -61.2915 60.8817 178.15 -0.9702 179.4087 179.4599 -0.1612 -179.4859 1.0506 0.0808 -179.3827 169.7818 -11.0457 45.6551 -135.1724 -68.0213 111.1511 -179.5262 0.2932 0.0613 179.8807 -179.7907 0.0996 -0.3418 179.5485 179.6983 -0.0813 -0.2016 -179.9812 0.1223 179.8968 -179.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522843 0.000000 6.276302 7.018071 0.000000 5.173505 7.703810 2.234534 0.000000 2.717983 5.000364 4.884317 4.431341 0.000000 3.082151 5.851872 3.702759 2.915794 1.535288 0.000000 2.339580 3.720574 5.315436 5.064064 1.502091 2.517389 0.000000 4.200581 5.554495 2.348728 2.468873 2.540783 1.531500 3.083314 0.000000 1.386471 4.138527 6.053936 5.442615 2.531211 3.216020 1.416926 3.954773 0.000000 3.630100 2.475060 5.499302 5.785575 2.527053 3.497560 1.397580 3.527249 2.419411 0.000000 4.144105 1.382082 6.361162 6.708568 3.805996 4.680459 2.417044 4.620062 2.762493 1.402363 0.000000 2.472848 3.612755 6.855210 6.426998 3.829405 4.491528 2.461603 4.968243 1.400405 2.822790 2.412109 0.000000 3.717285 2.319757 6.997129 7.007343 4.332565 5.103057 2.830751 5.253292 2.412228 2.454859 1.405716 1.393666 0.000000 5.071787 6.777496 1.383470 1.207200 3.868309 2.502563 4.428600 1.495588 5.050232 4.928208 5.886047 6.000243 6.375880 0.000000 1.446050 6.375657 7.338589 6.030914 4.160505 4.379778 3.674658 5.451364 2.422071 4.837854 5.051353 2.862822 4.255206 6.120737 0.000000 6.393593 1.446170 6.899848 7.911561 5.249717 6.096872 4.269264 5.606454 5.058812 2.873319 2.421827 4.829076 3.658622 6.853805 7.430063 0.000000 3.782764 5.036245 4.989108 4.909650 1.107110 2.184915 2.162490 2.782129 3.435195 2.652299 4.042009 4.609408 4.855387 4.181094 5.222645 4.984854 0.000000 2.490355 5.723421 5.794775 5.015392 1.114708 2.165384 2.139658 3.489276 2.728992 3.314122 4.474676 4.081202 4.799082 4.661897 3.825644 6.064495 1.771439 0.000000 2.470957 6.112074 4.056720 2.792138 2.175133 1.113719 2.732438 2.179855 2.908796 3.888662 4.852224 4.129855 4.968938 2.736932 3.564851 6.587106 3.100558 2.524707 0.000000 3.770303 6.860843 3.960632 2.931399 2.175522 1.107860 3.464314 2.177220 4.147593 4.454337 5.706987 5.485162 6.154765 2.755309 4.988426 7.004044 2.553548 2.435945 1.769064 0.000000 4.980027 5.603848 2.513204 3.225083 2.798370 2.193020 3.479683 1.111548 4.610738 3.641217 4.836958 5.614378 5.713419 2.146258 6.321635 5.373027 2.579899 3.779554 3.113037 2.561548 0.000000 4.070892 4.641367 2.683042 3.114896 2.775374 2.184168 2.728175 1.116119 3.520151 2.898609 3.772312 4.284960 4.395015 2.139447 5.260346 4.801073 3.098702 3.816201 2.555216 3.104562 1.763447 0.000000 4.490731 2.770471 5.300585 5.896815 2.734186 3.669831 2.152153 3.466691 3.407059 1.085632 2.171156 3.908408 3.438813 4.907216 5.790327 2.583473 2.416448 3.616571 4.320838 4.494592 3.242892 2.973933 0.000000 2.767802 4.466841 7.596164 6.970694 4.702925 5.243965 3.449328 5.801561 2.172444 3.909703 3.397532 1.086916 2.147452 6.691556 2.570089 5.775242 5.566344 4.807459 4.697701 6.189229 6.543229 5.142932 4.995316 0.000000 4.630517 2.497705 7.816344 7.901707 5.420341 6.156565 3.918377 6.226527 3.409607 3.431119 2.161737 2.168730 1.087994 7.279162 4.937478 3.943001 5.918995 5.868015 5.972022 7.219928 6.684998 5.299822 4.325305 2.493421 0.000000 1.984508 7.347728 7.544987 5.973258 4.456630 4.495328 4.321154 5.716991 3.262275 5.606603 5.993914 3.919206 5.302613 6.241602 1.098079 8.320998 5.518017 3.947400 3.624251 4.878784 6.599074 5.724506 6.473233 3.666569 6.024572 0.000000 2.096522 6.362951 8.248440 7.056356 4.672706 5.175207 4.032287 6.258886 2.734331 5.060794 5.104975 2.854884 4.185552 7.062911 1.093466 7.487579 5.650797 4.244154 4.486425 5.795282 7.045020 6.000907 6.049039 2.385670 4.744771 1.805521 0.000000 2.095772 6.370398 7.169660 5.898513 4.687934 4.686363 4.044361 5.523088 2.738034 5.072811 5.112759 2.850126 4.185786 6.030337 1.093753 7.502389 5.769591 4.570152 3.761412 5.393454 6.484297 5.199588 6.064564 2.367254 4.741386 1.804433 1.813299 0.000000 6.396426 2.095405 5.968072 7.173844 5.022154 5.638906 4.205086 4.916242 5.125826 2.864834 2.739534 5.067928 4.029588 6.065187 7.512222 1.093520 4.723608 5.967212 6.185776 6.524539 4.617982 4.112837 2.389067 6.053729 4.437935 8.344498 7.725413 7.526845 0.000000 7.359391 1.985502 7.734914 8.861675 6.342694 7.167669 5.314916 6.612237 5.996545 3.928780 3.260788 5.591832 4.301781 7.793727 8.311522 1.098135 6.077153 7.144078 7.626138 8.086148 6.369843 5.761026 3.680308 6.449133 4.328851 9.248024 8.310318 8.324360 1.805032 0.000000 6.387231 2.095770 7.245651 8.159310 5.019548 6.060488 4.199685 5.746045 5.116869 2.863133 2.733887 5.057350 4.020151 7.104708 7.495748 1.093586 4.600412 5.727994 6.652995 6.871132 5.402163 5.102349 2.392976 6.042027 4.428025 8.329130 7.490815 7.723866 1.813353 1.805212 0.000000 6.972933 7.906126 0.992335 2.357581 5.761556 4.473038 6.211354 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4.225499 4.954366 5.181123 2.875503 2.778882 5.128714 4.095714 6.127696 7.602212 1.108203 4.644873 5.954324 6.273543 6.484872 4.599008 4.228957 2.373462 6.125141 4.528987 8.484215 7.806435 7.626765 0.000000 7.498128 2.047820 7.807648 8.984597 6.366692 7.226392 5.374762 6.670167 6.109247 3.963208 3.331519 5.721125 4.434450 7.874054 8.456495 1.100078 6.023363 7.172957 7.761747 8.077823 6.365334 5.892709 3.674132 6.594999 4.499583 9.428347 8.446369 8.478991 1.804034 0.000000 6.471332 2.133416 7.339222 8.244874 5.014890 6.087017 4.221369 5.797068 5.171810 2.875505 2.775430 5.118026 4.087614 7.176175 7.580812 1.108107 4.537664 5.721493 6.730609 6.831389 5.424684 5.223541 2.375494 6.111759 4.519954 8.460762 7.571288 7.816232 1.808980 1.804389 0.000000 7.029484 8.026043 0.996069 2.384585 5.824230 4.505674 6.280966 3.273384 6.886032 6.552213 7.362123 7.658160 7.875357 1.969985 7.988750 7.933530 5.987530 6.652323 4.699791 4.662131 3.489184 3.591345 6.412310 8.316499 8.658647 8.194597 8.961719 7.744741 6.971066 8.719163 8.315685 0.000000 0.5541309 0.3230921 0.2321715 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= 189 189 189 189 189 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 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= 8256 NPrTT= 42000 LenC2= 7460 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.466006326247 -766.504962695478 -0.038956369231 -766.693794660415 -0.188831964937 -765.988726714458 0.705067945956 -766.703010628816 -0.714283914358 -766.779323519847 -0.076312891031 -766.780028753755 -0.000705233908 -766.780108215890 -0.000079462135 -766.780117034603 -0.000008818713 -766.780118817105 -0.000001782502 -766.780035715779 0.000083101326 -766.780035896396 -0.000000180617 -766.780035871806 0.000000024590 -766.780035952588 -0.000000080782 -766.780035961109 -0.000000008521 -766.780035961320 -0.000000000211 -766.780035961324 -0.000000000005 -766.780035961357 -0.000000000033 -766.780035961 18 7.639077545964e+02 -3.983632835010e+03 1.357428063674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16886340e-01 3.43920022e-01 2.01382896e-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 8 8 8 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 -0.004013542 -0.006978151 0.003520597 0.006245582 0.009517406 -0.003992004 -0.007755465 0.030764283 -0.002433862 -0.011667404 -0.068792765 -0.012795335 0.003689786 -0.009966168 0.011713457 -0.003119092 -0.010134327 -0.002560980 0.002286704 0.000403430 0.002842985 0.011669362 0.000654173 0.005031307 -0.008814178 0.004295842 0.007845030 0.001693869 0.003755620 -0.001057935 0.009388621 0.000091856 -0.009213660 0.003506241 -0.005865317 -0.004370273 -0.000657608 -0.001436239 0.000430348 0.006577285 0.051018623 0.007866320 -0.010398714 -0.005930321 0.008030814 0.010428328 0.004760747 -0.008818630 -0.000448958 0.002423231 -0.001804279 -0.002442657 0.002772066 -0.003355780 -0.001198017 0.004420393 0.004275610 -0.000436892 0.001540744 0.000029920 -0.002304876 -0.002675782 -0.002888795 -0.004394199 -0.003193292 0.001064355 -0.003122051 0.003411865 0.003992375 0.002445769 -0.003434012 -0.002610031 0.002077176 0.002749986 -0.001423716 0.004130041 -0.005992193 -0.004523457 0.009128780 -0.002440542 -0.001141382 0.001978667 -0.001359239 -0.009019549 -0.009325823 0.002929047 0.001462566 -0.003977447 0.005937787 0.004628147 -0.001796862 0.001434054 0.009467335 0.000627575 -0.004682804 -0.000191496 0.068792765 0.010751118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.791939235068 -766.791954821009 -0.000015585941 -766.791953744463 0.000001076546 -766.791955031274 -0.000001286810 -766.791955046904 -0.000000015631 -766.791955055214 -0.000000008310 -766.791955055393 -0.000000000178 -766.791955055418 -0.000000000025 -766.791955055403 0.000000000015 -766.791955055 9 7.631270255853e+02 -3.952349927175e+03 1.342243623559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805262 -18.788619 -18.786918 -18.763244 -10.033661 -9.957081 -9.955838 -9.949437 -9.948432 -9.913058 -9.910647 -9.906845 -9.904380 -9.901716 -9.896745 -9.892332 -1.010900 -0.963132 -0.961737 -0.930928 -0.777073 -0.730552 -0.696626 -0.680327 -0.650091 -0.645825 -0.608621 -0.575186 -0.544379 -0.528711 -0.506287 -0.474098 -0.458747 -0.446564 -0.440045 -0.427832 -0.411022 -0.408317 -0.407412 -0.403611 -0.389084 -0.379936 -0.374482 -0.361810 -0.356583 -0.347793 -0.341382 -0.333803 -0.317995 -0.312874 -0.302021 -0.297914 -0.289334 -0.281427 -0.272077 -0.267394 -0.240620 -0.229228 -0.221588 -0.171736 -0.046877 -0.036547 -0.014159 0.040572 0.042545 0.047856 0.088081 0.091616 0.095393 0.099052 0.105428 0.113541 0.128676 0.139239 0.144085 0.151755 0.157471 0.165493 0.167643 0.170580 0.172184 0.173500 0.184726 0.187119 0.189632 0.203233 0.211328 0.219690 0.225226 0.228671 0.235930 0.237589 0.241858 0.268939 0.278948 0.282231 0.288725 0.293183 0.298947 0.302625 0.316137 0.323632 0.328522 0.342936 0.351175 0.367891 0.370356 0.377679 0.382722 0.386190 0.393824 0.400921 0.408436 0.415815 0.428303 0.429605 0.443864 0.459069 0.472699 0.487498 0.490398 0.498877 0.536444 0.538928 0.544367 0.568256 0.587182 0.607646 0.615386 0.641948 0.648909 0.657173 0.665596 0.708882 0.715451 0.757361 0.779515 0.789289 0.795112 0.799544 0.810709 0.824889 0.853395 0.872010 0.878820 0.900942 0.917059 0.938263 0.955246 0.968509 0.983736 1.014745 1.033247 1.045599 1.048380 1.051754 1.055669 1.067612 1.081384 1.119087 1.125575 1.140173 1.160585 1.173697 1.193115 1.223361 1.235468 1.287159 1.343569 1.387501 1.457557 1.491723 1.566724 1.692851 1.761199 1.828328 22.302291 22.393020 22.514409 22.515635 22.539529 22.588218 22.594701 22.652119 22.677342 22.682566 22.723966 22.799442 41.456667 41.529682 41.552142 41.580190 29.116232 29.116519 29.116605 29.117230 15.957992 15.956705 15.955602 15.958297 15.958378 15.954667 15.955772 15.954472 15.953747 15.954450 15.957034 15.958040 2.509738 2.526936 2.540115 2.859180 1.564263 1.430747 1.604225 1.707408 1.596956 1.574982 1.727757 1.633952 1.490878 1.669197 1.617796 1.335138 1.733343 1.391861 1.486160 1.119229 1.183063 1.167147 2.127026 1.285516 1.337880 1.334525 1.433647 1.373043 1.404416 1.383216 1.451096 1.850814 1.478909 1.546837 1.413513 1.443891 1.531655 2.001042 2.362807 1.943932 1.938203 2.385831 1.244897 1.879007 2.233545 1.440738 1.768116 1.844247 1.572651 1.870993 1.168825 1.173340 1.398032 1.456472 1.342985 1.401673 1.334268 1.254490 1.886236 1.709980 1.222334 1.432274 1.325579 1.357237 1.605729 1.753347 1.496514 1.451197 1.639195 1.531857 1.592686 1.360202 1.369835 1.463069 1.149079 1.308045 1.211197 1.552487 1.208676 1.497508 1.808109 1.781378 1.561374 1.778690 1.676944 1.674966 1.500431 1.404618 1.642013 2.102291 1.977334 2.132857 1.440005 1.503300 2.077408 2.115636 1.622723 1.671739 2.257310 1.880208 2.222038 2.070411 2.417126 1.841570 1.833321 3.266589 2.025246 1.769537 2.097590 2.281788 2.305272 2.654161 2.616995 2.460417 2.365882 2.542919 2.162960 2.374168 2.548411 2.370668 2.712108 2.619636 2.756103 2.724557 2.652444 2.794275 2.989082 2.742080 2.713427 2.894606 2.838371 2.853604 2.866001 2.826643 2.876599 2.896096 2.801832 2.538687 2.769938 2.571578 2.644742 2.852200 2.657278 2.758812 2.963702 2.584638 2.802736 2.759243 2.885013 2.835907 2.784111 2.788553 2.830410 2.863728 2.970259 3.179897 4.764858 5.172561 5.360529 5.449083 57.408079 57.405016 57.390411 57.391412 57.410757 57.408148 57.406764 57.394205 57.396846 57.378601 57.396540 57.386225 105.854849 105.842760 105.843201 105.839535 7.631270255852D+02 PT1249.100S Sun Mar 4 11:28:09 2018 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 O O O 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 -0.269902 -0.263972 -0.426235 -0.204808 -0.556112 -0.397499 0.419747 -0.480464 0.152523 -0.574051 0.324203 -0.341150 -0.390085 0.169204 -0.539745 -0.539607 0.201636 0.230997 0.258475 0.217710 0.239623 0.271192 0.258820 0.243878 0.254530 0.242909 0.221399 0.221607 0.220306 0.243303 0.220525 0.371043 0.00000 -9.95708 -9.95584 -9.94944 -9.94843 -9.91306 -9.91065 -9.90684 -9.90438 -9.90172 -9.89675 -9.89233 -1.01090 -0.96313 -0.96174 -0.93093 -0.77707 -0.73055 -0.69663 -0.68033 -0.65009 -0.64582 -0.60862 -0.57519 -0.54438 -0.52871 -0.50629 -0.47410 -0.45875 -0.44656 -0.44004 -0.42783 -0.41102 -0.40832 -0.40741 -0.40361 -0.38908 -0.37994 -0.37448 -0.36181 -0.35658 -0.34779 -0.34138 -0.33380 -0.31800 -0.31287 -0.30202 -0.29791 -0.28933 -0.28143 -0.27208 -0.26739 -0.24062 -0.22923 -0.22159 -0.17174 -0.04688 -0.03655 -0.01416 0.04057 0.04255 0.04786 0.08808 0.09162 0.09539 0.09905 0.10543 0.11354 0.12868 0.13924 0.14408 0.15175 0.15747 0.16549 0.16764 0.17058 0.17218 0.17350 0.18473 0.18712 0.18963 0.20323 0.21133 0.21969 0.22523 0.22867 0.23593 0.23759 0.24186 0.26894 0.27895 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85938 0.94225 0.90724 1.22825 0.97159 1.23161 0.41480 0.17905 0.40835 1.13233 0.85937 0.94469 0.90302 1.23123 0.97104 1.22689 0.41830 0.17754 0.40516 1.13239 0.85935 0.95511 0.89100 1.08871 1.16153 1.18975 0.31247 0.39939 0.43155 1.13254 0.85916 0.97806 0.85140 1.19539 1.08856 1.09035 0.39797 0.25575 0.38449 1.17425 0.81417 0.72026 0.69444 0.85883 0.93370 0.88294 0.09298 0.21203 0.16295 1.17429 0.81426 0.72405 0.62704 0.86801 0.88285 0.90777 0.10324 0.12276 0.16128 1.17437 0.81390 0.75133 0.40800 0.84935 0.90487 0.83471 0.02052 -0.17635 0.01154 1.17423 0.81419 0.72677 0.63706 0.87357 0.91403 0.90463 0.11625 0.14373 0.16694 1.17441 0.81386 0.76651 0.37231 0.88945 0.76004 0.89197 0.09681 -0.02230 0.10453 1.17431 0.81401 0.74334 0.55183 0.86215 0.91862 0.85952 0.23199 0.13199 0.26171 1.17444 0.81402 0.77206 0.31305 0.88220 0.76859 0.88606 0.05778 -0.05335 0.06452 1.17432 0.81409 0.74605 0.52954 0.85819 0.92532 0.85313 0.17163 0.06422 0.19989 1.17433 0.81408 0.74626 0.56938 0.86910 0.90588 0.85391 0.19442 0.05964 0.19116 1.17473 0.81392 0.81267 0.24297 0.84128 0.80819 0.75671 0.13848 0.06412 0.16784 1.17435 0.81431 0.74787 0.68594 0.91002 0.83309 0.89193 0.17049 0.15144 0.15716 1.17435 0.81432 0.74788 0.68561 0.91540 0.83371 0.88612 0.17351 0.15125 0.15438 0.51471 0.28963 0.51000 0.25741 0.51009 0.23210 0.51355 0.27198 0.50686 0.25657 0.50377 0.22581 0.51580 0.23641 0.51567 0.24523 0.51169 0.23975 0.51311 0.24290 0.51172 0.26944 0.51178 0.26856 0.51202 0.26975 0.51315 0.24282 0.51201 0.26941 0.47398 0.15225 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 O O O 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 -0.274845 -0.269568 -0.421258 -0.233681 -0.546555 -0.385547 0.407765 -0.471406 0.152404 -0.549469 0.320644 -0.336383 -0.378166 0.179085 -0.536605 -0.536531 0.195665 0.232591 0.257811 0.214477 0.236568 0.270415 0.247786 0.239107 0.248564 0.243995 0.218846 0.219667 0.218228 0.244032 0.218587 0.373773 0.00000 3.10637209e-01 3.57635086e-01 1.75978133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7896 0.9090 0.4473 1.2844 -96.8094 -85.6073 -91.3921 -12.9496 -2.0307 6.6988 -5.5398 5.6623 -0.1225 -12.9496 -2.0307 6.6988 -32.8433 16.0130 -7.3126 46.8391 11.2873 -28.4335 -9.9696 1.0517 8.4897 22.9416 -3084.9604 -1853.2919 -506.6577 -443.0444 94.2198 -254.9282 31.9238 7.1641 -48.4173 -1014.1838 -562.2926 -448.9898 -37.1236 -13.9995 -87.8808 0 -766.7919551 5.801E-9 6.629E-5 -4.1187226,4.2097792,-0.0910566,-9.6277105,-1.5097503,4.9804166 C01 [X(C12H16O4)] 0.3106372 0.3576351 0.1759781 @ 0.000012872 0.000038138 0.000003702 -0.000002012 0.000004125 0.000019191 -0.000073586 -0.000058081 0.000123713 -0.000034715 0.000038407 0.000183646 -0.000016611 -0.000019258 -0.000080406 0.000059970 0.000009614 0.000050390 -0.000034645 -0.000034505 0.000021357 -0.000091046 -0.000009096 0.000161356 -0.000061585 -0.000025780 0.000021094 -0.000022915 -0.000064082 0.000030920 0.000052726 0.000021019 -0.000046470 0.000008380 0.000067398 0.000006911 0.000007043 -0.000027139 -0.000028992 0.000158816 -0.000019643 -0.000500147 0.000006672 -0.000003105 0.000004108 -0.000001348 0.000018285 -0.000006838 0.000013192 0.000017505 0.000021051 -0.000008440 0.000004255 0.000012204 -0.000010215 -0.000007326 -0.000015386 -0.000000100 -0.000011971 0.000000079 0.000034595 0.000019430 0.000022670 -0.000020492 -0.000021887 -0.000014743 -0.000005198 0.000000027 0.000000424 0.000002695 -0.000006240 -0.000005220 0.000009172 0.000020710 -0.000002714 -0.000004860 -0.000010905 -0.000000270 0.000015562 -0.000003701 0.000009710 -0.000014409 0.000009148 -0.000019080 -0.000017321 0.000004189 -0.000011152 0.000003824 0.000009930 -0.000000619 0.000015038 -0.000001770 0.000018631 0.000018939 0.000042311 0.000020878 208.12599999999992 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266053 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7521.inp" -scrdir="/scratch/" chk=000266053-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 000266053 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 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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| 0.000545 0.000085 0.103114 0.030437 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.136933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.1873499203 192 448 192 60 60 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642835 0.000000 6.385229 7.123619 0.000000 5.229605 7.849407 2.320296 0.000000 2.801115 5.061082 4.981402 4.457445 0.000000 3.194395 5.955744 3.779281 2.921049 1.555394 0.000000 2.397601 3.784525 5.411485 5.123675 1.520912 2.575882 0.000000 4.273977 5.645611 2.409372 2.483370 2.575244 1.540309 3.133488 0.000000 1.412156 4.231585 6.125648 5.489632 2.556219 3.281414 1.423771 3.989128 0.000000 3.696301 2.503131 5.613124 5.882306 2.558062 3.568463 1.415504 3.603253 2.439057 0.000000 4.235780 1.408625 6.466004 6.833479 3.864918 4.782322 2.466995 4.705156 2.825683 1.417447 0.000000 2.496865 3.691364 6.913190 6.494838 3.860509 4.568472 2.467371 5.003885 1.416477 2.818994 2.442676 0.000000 3.767699 2.386764 7.065620 7.101843 4.370460 5.187405 2.849599 5.305030 2.448895 2.447587 1.412406 1.408944 0.000000 5.172936 6.893729 1.408623 1.250502 3.931740 2.548183 4.507855 1.514198 5.117652 5.027180 5.996565 6.069481 6.458017 0.000000 1.462696 6.483454 7.447202 6.112904 4.262648 4.519833 3.735744 5.535742 2.457560 4.895737 5.125720 2.880533 4.289144 6.237224 0.000000 6.491754 1.462279 6.993053 8.026476 5.266712 6.150161 4.304801 5.670056 5.125888 2.889442 2.452200 4.893719 3.722134 6.939869 7.524118 0.000000 3.864775 5.038496 5.084669 4.938071 1.107755 2.189222 2.158029 2.811562 3.445595 2.645486 4.054812 4.614967 4.856305 4.236237 5.323444 4.940083 0.000000 2.577707 5.790215 5.875423 5.008684 1.105873 2.163097 2.154059 3.503577 2.760473 3.340232 4.538166 4.126745 4.848587 4.706313 3.947992 6.081466 1.784567 0.000000 2.590626 6.280512 4.116806 2.767797 2.183445 1.103351 2.813551 2.178184 3.010911 3.992530 5.007438 4.261309 5.113170 2.769183 3.723738 6.700338 3.095944 2.500241 0.000000 3.924399 6.925982 4.040392 2.959190 2.182065 1.106633 3.509859 2.175580 4.227183 4.493738 5.783345 5.575551 6.233560 2.809802 5.193600 6.999219 2.529517 2.439810 1.771612 0.000000 5.072702 5.654052 2.546718 3.230972 2.853946 2.203646 3.532869 1.107137 4.649014 3.707191 4.896556 5.641309 5.744811 2.135607 6.421550 5.394138 2.639951 3.824540 3.109345 2.544158 0.000000 4.104331 4.774151 2.709689 3.110202 2.807781 2.189567 2.780211 1.108513 3.535484 3.004579 3.881608 4.302589 4.448958 2.129190 5.288893 4.929978 3.132453 3.825835 2.559386 3.099475 1.765740 0.000000 4.555489 2.788438 5.428738 5.990168 2.738373 3.711633 2.159365 3.542624 3.424444 1.095261 2.190652 3.914139 3.445836 5.003173 5.853059 2.580563 2.376326 3.611401 4.390936 4.486742 3.312235 3.102869 0.000000 2.777951 4.547240 7.649092 7.040821 4.744957 5.331926 3.463392 5.839342 2.190554 3.912862 3.426480 1.093967 2.160916 6.763100 2.565742 5.847637 5.586200 4.867676 4.840375 6.304567 6.573735 5.151728 5.008039 0.000000 4.674919 2.568329 7.881419 8.005131 5.464302 6.247044 3.943426 6.282576 3.447796 3.432513 2.164570 2.185543 1.093981 7.364047 4.957187 4.026668 5.926083 5.924080 6.125343 7.306232 6.717838 5.358439 4.343060 2.502893 0.000000 2.047500 7.492098 7.731997 6.116227 4.641816 4.718170 4.444762 5.880652 3.335864 5.724710 6.110242 3.954346 5.358593 6.434077 1.100098 8.460131 5.712994 4.154404 3.839420 5.190968 6.789728 5.816016 6.602713 3.659281 6.054616 0.000000 2.133398 6.452151 8.365925 7.151292 4.789466 5.326962 4.097599 6.354956 2.777438 5.111562 5.162328 2.862242 4.200880 7.189823 1.107849 7.569999 5.766111 4.394030 4.654781 6.008235 7.158693 6.043905 6.107195 2.361445 4.738233 1.805081 0.000000 2.132828 6.477592 7.271300 6.007360 4.797806 4.843845 4.113089 5.612845 2.785404 5.133038 5.184034 2.869641 4.216040 6.154977 1.107730 7.601492 5.869920 4.696474 3.959465 5.617678 6.577722 5.225604 6.133431 2.358484 4.752307 1.803905 1.809057 0.000000 6.484611 2.134006 6.040925 7.273519 5.012105 5.662855 4.225499 4.954367 5.181123 2.875503 2.778881 5.128714 4.095714 6.127696 7.602212 1.108202 4.644872 5.954323 6.273543 6.484871 4.599008 4.228956 2.373461 6.125140 4.528987 8.484215 7.806435 7.626766 0.000000 7.498129 2.047821 7.807648 8.984597 6.366692 7.226392 5.374762 6.670168 6.109247 3.963208 3.331519 5.721125 4.434450 7.874054 8.456495 1.100078 6.023363 7.172957 7.761748 8.077823 6.365334 5.892709 3.674132 6.594999 4.499583 9.428347 8.446370 8.478992 1.804034 0.000000 6.471333 2.133416 7.339222 8.244875 5.014890 6.087016 4.221369 5.797068 5.171811 2.875506 2.775430 5.118026 4.087614 7.176174 7.580812 1.108108 4.537664 5.721492 6.730609 6.831388 5.424684 5.223541 2.375494 6.111758 4.519954 8.460762 7.571288 7.816232 1.808980 1.804389 0.000000 7.029484 8.026043 0.996069 2.384585 5.824230 4.505674 6.280967 3.273383 6.886032 6.552213 7.362122 7.658160 7.875356 1.969985 7.988751 7.933530 5.987530 6.652323 4.699792 4.662131 3.489184 3.591345 6.412309 8.316498 8.658647 8.194597 8.961720 7.744741 6.971066 8.719163 8.315685 0.000000 C12H16O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,6,5,8,13,12,10,7,11,9,14,3,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OOOO1CCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s7;s2s10;s9;s11s12;s3s4s8;s1;s2;s5;s5;s6;s6;s8;s8;s10;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541309 0.3230921 0.2321715 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= 8256 NPrTT= 42000 LenC2= 7460 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.485094449600 -766.482567513986 0.002526935613 -766.674740086576 -0.192172572589 -765.986741212333 0.687998874242 -766.728305334347 -0.741564122014 -766.790184000385 -0.061878666038 -766.791853415238 -0.001669414853 -766.792070928396 -0.000217513158 -766.792081534409 -0.000010606012 -766.792083867247 -0.000002332839 -766.791901034018 0.000182833229 -766.791901324572 -0.000000290554 -766.791901298956 0.000000025616 -766.791901407316 -0.000000108360 -766.791901421735 -0.000000014419 -766.791901422688 -0.000000000953 -766.791901422788 -0.000000000100 -766.791901422786 0.000000000002 -766.791901423 18 7.631272581895e+02 -3.952350389884e+03 1.342243880351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 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= 8.00D-15 1.01D-09 XBig12= 2.70D+02 8.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 7.49D+01 2.12D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 3.86D-01 5.50D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.92D-04 1.07D-03. 59 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 3.72D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 2.54D-12 9.40D-08. 1 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 9.84D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.528 18.878 171.676 15.104 -7.209 108.633 249.239 54.493 313.947 51.423 -18.094 194.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1727.300S Sun Mar 4 11:35:26 2018 -18.80526 -18.78862 -18.78692 -18.76325 -10.03366 -9.95707 -9.95582 -9.94944 -9.94843 -9.91305 -9.91065 -9.90683 -9.90437 -9.90171 -9.89674 -9.89233 -1.01090 -0.96313 -0.96174 -0.93093 -0.77707 -0.73055 -0.69662 -0.68032 -0.65009 -0.64582 -0.60862 -0.57518 -0.54437 -0.52871 -0.50628 -0.47409 -0.45874 -0.44656 -0.44004 -0.42783 -0.41102 -0.40832 -0.40741 -0.40361 -0.38908 -0.37993 -0.37448 -0.36181 -0.35658 -0.34779 -0.34138 -0.33380 -0.31799 -0.31287 -0.30202 -0.29791 -0.28933 -0.28143 -0.27208 -0.26739 -0.24062 -0.22923 -0.22158 -0.17173 -0.04688 -0.03654 -0.01415 0.04058 0.04254 0.04786 0.08808 0.09162 0.09539 0.09905 0.10542 0.11354 0.12868 0.13924 0.14408 0.15175 0.15747 0.16549 0.16764 0.17058 0.17219 0.17351 0.18473 0.18712 0.18964 0.20323 0.21133 0.21969 0.22522 0.22868 0.23593 0.23758 0.24186 0.26893 0.27894 0.28224 0.28872 0.29319 0.29896 0.30260 0.31614 0.32363 0.32850 0.34295 0.35119 0.36791 0.37036 0.37769 0.38273 0.38621 0.39383 0.40093 0.40843 0.41583 0.42830 0.42963 0.44386 0.45908 0.47269 0.48751 0.49041 0.49888 0.53645 0.53891 0.54434 0.56826 0.58715 0.60764 0.61538 0.64197 0.64890 0.65719 0.66559 0.70890 0.71543 0.75738 0.77950 0.78929 0.79511 0.79952 0.81071 0.82488 0.85340 0.87202 0.87882 0.90094 0.91706 0.93826 0.95524 0.96851 0.98373 1.01474 1.03325 1.04561 1.04835 1.05175 1.05566 1.06763 1.08138 1.11909 1.12558 1.14018 1.16057 1.17368 1.19312 1.22335 1.23547 1.28714 1.34357 1.38749 1.45755 1.49170 1.56672 1.69286 1.76117 1.82831 22.30230 22.39302 22.51441 22.51564 22.53954 22.58822 22.59470 22.65212 22.67735 22.68257 22.72397 22.79945 41.45666 41.52968 41.55214 41.58019 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 O O O 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 -0.274890 -0.269585 -0.421251 -0.233674 -0.546652 -0.385458 0.407782 -0.471401 0.152473 -0.549488 0.320738 -0.336368 -0.378205 0.179046 -0.536568 -0.536521 0.195697 0.232578 0.257779 0.214464 0.236567 0.270409 0.247784 0.239094 0.248566 0.243980 0.218845 0.219654 0.218224 0.244035 0.218574 0.373772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.274890 -0.269585 -0.047480 -0.233674 -0.118376 0.086785 0.407782 0.035574 0.152473 -0.301703 0.320738 -0.097274 -0.129640 0.179046 0.145911 0.144312 0.00000 -4.14292559e-01 -2.45021320e-01 1.53323239e-01 1.51527615e+02 1.88776089e+01 1.71676498e+02 1.51038486e+01 -7.20897708e+00 1.08633219e+02 -11.5815 -7.0353 -0.0008 -0.0006 0.0005 3.3733 13.6757 22.5694 37.2307 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 13.5039 22.5316 37.1961 64.2705 84.1591 100.6101 134.9771 142.7924 160.2864 181.3179 204.0057 238.2775 246.2801 260.6470 307.1825 365.1758 391.5392 422.0902 424.9150 444.2079 466.7101 503.7143 515.5435 574.9824 586.5160 624.1560 640.5019 672.6438 716.0907 731.0996 781.7455 806.6507 835.7524 861.3256 890.5072 901.8743 926.6920 983.2283 989.2231 1006.9642 1021.0304 1064.1723 1077.3925 1113.0756 1113.3408 1113.6658 1147.0442 1153.9031 1157.4967 1175.4849 1197.2700 1205.9138 1242.7819 1253.6496 1275.7398 1288.2137 1313.2014 1330.6520 1368.4360 1382.3606 1415.3451 1438.0667 1439.4381 1442.9535 1458.4038 1466.0624 1466.8138 1470.9410 1475.0046 1475.2633 1496.1806 1593.9387 1618.5598 1668.6543 2952.7662 2956.3866 2983.1772 2986.8820 3007.4363 3036.2167 3037.6642 3042.6487 3046.6240 3082.7476 3120.8456 3121.7295 3143.3603 3152.2911 3173.6136 3509.6104 11.8695 5.0067 5.6599 3.0160 2.3776 3.4506 3.4048 4.3651 2.9811 3.1818 2.7107 1.4797 1.6432 1.4943 2.7913 4.8203 3.8080 4.0595 4.8687 3.9869 3.3840 2.1542 2.7048 3.6125 4.2253 3.2568 1.3724 5.3681 3.4673 3.1073 1.7254 1.5265 2.2438 1.7286 3.9440 2.7558 1.3516 3.5114 6.7664 2.9270 2.4812 2.3039 2.3469 1.4589 1.3044 1.4494 1.4479 1.2765 1.3869 1.4871 2.2095 1.4830 1.6080 2.6854 1.1736 1.5131 1.5057 1.4805 1.9275 5.4418 2.4192 1.2097 1.0915 1.3433 1.1543 1.0503 1.0518 1.1441 1.0575 1.0992 2.1057 8.0816 6.5427 8.1393 1.0333 1.0331 1.0610 1.0611 1.0643 1.0967 1.1037 1.1037 1.1001 1.1002 1.0987 1.0991 1.0902 1.0872 1.0965 1.0638 0.0013 0.0015 0.0046 0.0073 0.0099 0.0206 0.0365 0.0524 0.0451 0.0616 0.0665 0.0495 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