Gaussian 09 GINC-KIMIK2078 CBGUSER 000290072 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:12,21,20,11,13,9,15,14,17,6,7,10,8,18,16,19,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40OOOO1NCC3C3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7s8;s8;s7;s6;s10s11;s8;s10;s1s14;s5;s2s15s16;s3s4s17;s1;s2;s6;s9;s11;s5;s12;s12;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18741.inp" -scrdir="/scratch/" chk=000290072.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 000290072 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 16 16 16 16 14 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 20 20 20 21 21 21 16 20 18 21 19 40 19 6 17 25 7 12 22 9 11 9 10 14 23 13 15 13 24 26 27 28 29 16 30 18 31 18 19 32 33 34 35 36 37 38 39 1.3898 1.455 1.3896 1.455 1.375 0.9952 1.2072 1.5029 1.4902 1.0305 1.521 1.534 1.1249 1.3762 1.4289 1.4284 1.4208 1.431 1.0931 1.4299 1.4303 1.3724 1.0887 1.0997 1.0969 1.0947 1.0894 1.3737 1.0899 1.3739 1.0892 1.4414 1.5085 1.1157 1.1221 1.095 1.0934 1.0962 1.0964 1.095 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 16 18 19 6 6 17 5 5 5 7 7 12 6 6 9 9 9 10 7 7 8 8 8 13 7 7 13 6 6 6 26 26 27 10 10 11 8 8 16 10 10 18 1 1 14 5 5 5 19 19 32 2 2 15 3 3 4 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 40 17 25 25 7 12 22 12 22 22 9 11 11 10 14 14 8 23 23 13 15 15 13 24 24 26 27 28 27 28 28 11 29 29 16 30 30 18 31 31 14 18 18 19 32 33 32 33 33 15 16 16 4 17 17 34 35 36 35 36 36 37 38 39 38 39 39 113.8895 113.9594 112.819 111.9098 110.2561 109.9571 109.671 108.3748 111.1918 109.8981 109.0501 108.6379 121.6694 118.3261 119.9935 119.3118 121.1423 119.542 120.6167 120.2827 119.0984 118.9769 119.6824 121.3368 120.472 119.1315 120.3961 111.2595 110.86 112.1999 106.9698 107.5568 107.7609 120.6275 118.5925 120.78 119.9237 119.8502 120.2261 119.8808 119.9682 120.151 117.6138 121.7624 120.4849 108.7549 114.9263 107.9496 108.6681 110.3013 106.1892 117.5282 121.8697 120.4608 120.2946 109.5448 130.1251 102.1654 109.1614 110.7063 111.3516 111.7348 111.3459 110.7346 102.1696 109.1489 111.7158 111.3159 111.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 20 20 16 16 16 21 21 18 18 18 40 40 17 17 17 25 25 25 6 6 6 25 25 25 5 5 12 12 22 22 5 5 5 7 7 7 22 22 22 6 6 11 11 6 6 9 9 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 7 7 24 24 8 8 30 30 10 10 31 31 1 1 14 14 5 5 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 20 20 20 18 18 21 21 21 19 19 6 6 6 6 6 6 17 17 17 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 18 34 35 36 15 16 37 38 39 4 17 7 12 22 7 12 22 19 32 33 19 32 33 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 8 23 8 23 13 24 13 24 7 23 7 23 13 15 13 15 16 30 16 30 11 29 11 29 18 31 18 31 10 29 10 29 1 18 1 18 2 16 2 16 2 15 2 15 3 4 3 4 3 4 -118.3353 65.932 -174.1755 67.8417 -55.067 -119.103 65.2019 -54.8044 -173.906 68.0769 1.471 179.5182 70.8044 -169.2218 -49.8836 -166.4733 -46.4995 72.8387 167.8648 45.8216 -72.4552 44.9727 -77.0705 164.6527 40.3871 -140.8173 -78.6526 100.143 162.364 -18.8403 -53.2041 -172.1123 67.3512 66.6277 -52.2805 -172.817 -174.1363 66.9554 -53.581 179.1446 -1.3921 0.3687 179.832 -178.9139 0.8613 -0.0975 179.6778 -0.4833 -179.9529 178.7973 -0.6722 0.3241 -178.9629 -178.9682 1.7448 179.7158 -0.3329 -1.0052 178.9461 -0.0603 179.9447 179.2145 -0.7806 -1.0285 178.982 179.7018 -0.2878 -0.0574 179.9376 -179.8297 0.1652 -176.2352 -0.4452 3.8137 179.6036 -176.1825 -0.4236 3.8071 179.5659 -7.6366 176.7924 176.7514 1.1803 143.0074 -39.1979 -91.2234 86.5714 24.8022 -157.403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11439 LenP2D= 36079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.86D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00319 0.00391 0.00520 0.00725 0.00854 0.00965 0.01401 0.01539 0.01710 0.01720 0.01740 0.01819 0.01869 0.01872 0.01932 0.01988 0.02006 0.02026 0.02054 0.02089 0.02116 0.02181 0.02213 0.02361 0.03466 0.04011 0.04589 0.05260 0.05297 0.05535 0.05623 0.06132 0.06213 0.09615 0.10057 0.10082 0.10595 0.10674 0.12562 0.12968 0.14685 0.15751 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16022 0.16086 0.16182 0.16950 0.17640 0.18335 0.21679 0.22226 0.22446 0.22696 0.23240 0.23808 0.23971 0.24646 0.24743 0.24987 0.24996 0.25108 0.25231 0.26085 0.28880 0.29312 0.30579 0.31103 0.31351 0.31649 0.31973 0.32800 0.33536 0.33747 0.34032 0.34101 0.34234 0.34241 0.34267 0.34370 0.34431 0.34470 0.34813 0.34880 0.34903 0.34939 0.35244 0.37248 0.37612 0.38511 0.38830 0.39237 0.40268 0.40592 0.41692 0.42612 0.42891 0.47111 0.47862 0.48224 0.48330 0.48503 0.49138 0.49591 0.50773 0.93251 RFO step: Lambda=-9.42496873D-08. 1 2 3 0.00156642 0.00000161 0.00000000 0.00000114 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.67456 2.80141 2.67457 2.80152 2.64045 1.88132 2.36404 2.78097 2.76046 1.94034 2.90161 2.92663 2.11976 2.64248 2.70996 2.70675 2.74074 2.70850 2.07292 2.70920 2.70673 2.63786 2.07441 2.08680 2.08464 2.09168 2.07219 2.63406 2.06999 2.63374 2.07017 2.73217 2.86583 2.11852 2.09161 2.07997 2.09139 2.08779 2.08777 2.08003 2.09137 1.99722 1.99757 1.91018 2.03289 2.00344 1.96695 1.95015 1.89928 1.94060 1.92626 1.86781 1.87849 2.11554 2.08632 2.08050 2.08013 2.13054 2.07240 2.11697 2.06791 2.09829 2.07002 2.07948 2.13362 2.11162 2.07828 2.09327 1.91907 1.93142 1.93573 1.88996 1.89789 1.88868 2.10710 2.07597 2.10010 2.11437 2.10053 2.06821 2.11254 2.10198 2.06856 2.07496 2.11312 2.09432 1.92657 1.98057 1.95021 1.85853 1.90148 1.84166 2.07567 2.11455 2.09213 2.14110 1.94341 2.19839 1.84019 1.91930 1.93521 1.91830 1.93096 1.91860 1.93581 1.84012 1.91941 1.93063 1.91820 1.91842 -2.03334 1.15095 -3.10212 1.11392 -1.01161 -2.03006 1.15553 -1.00862 -3.09901 1.11688 -0.01533 3.10221 1.21333 -2.93845 -0.87236 -2.71685 -0.58544 1.48065 2.81830 0.73373 -1.34599 0.44939 -1.63518 2.56828 0.55291 -2.63260 -1.56293 1.53474 2.68104 -0.50447 -1.03027 -3.11739 1.06947 1.11554 -0.97157 -3.06790 -3.13507 1.06100 -1.03533 3.09319 -0.05282 -0.00463 3.13254 -3.09118 0.05575 0.00738 -3.12887 -0.00143 -3.13852 3.12399 -0.01311 0.00485 -3.12504 -3.12111 0.03219 -3.13841 -0.01026 -0.01292 3.11523 -0.00221 3.13414 3.12730 -0.01953 -0.01116 3.11507 -3.14060 -0.01438 -0.00393 -3.14021 3.13228 -0.00400 -3.12659 -0.02723 0.02821 3.12757 -3.12723 -0.02906 0.02944 3.12761 -0.03895 -3.13613 -3.13737 0.04863 2.91735 -0.24926 -1.20883 1.90775 0.76979 -2.39682 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00008 0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00005 0.00014 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00007 -0.00007 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00011 0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00001 0.00007 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00000 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-0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00009 -0.00002 0.00001 -0.00005 -0.00005 -0.00001 0.00001 -0.00004 0.00019 -0.00007 -0.00039 -0.00012 -0.00018 -0.00035 0.00023 -0.00013 -0.00009 0.00009 0.00002 -0.00012 0.00002 0.00004 -0.00007 -0.00001 0.00004 -0.00003 0.00004 -0.00008 0.00004 -0.00003 -0.00003 0.00007 0.00005 -0.00001 -0.00003 -0.00008 0.00003 -0.00008 0.00009 0.00004 0.00000 0.00002 0.00001 -0.00004 0.00007 0.00007 -0.00015 0.00004 0.00008 -0.00012 -0.00012 0.00017 -0.00007 -0.00002 -0.00008 -0.00003 0.00003 -0.00008 0.00019 -0.00003 0.00001 0.00002 -0.00020 0.00002 0.00020 0.00002 -0.00006 0.00010 -0.00008 -0.00014 0.00014 0.00005 0.00007 -0.00002 -0.00015 0.00010 -0.00005 -0.00092 -0.00064 0.00142 0.00153 0.00133 -0.00036 -0.00051 0.00103 0.00114 0.00117 -0.00013 0.00037 -0.00029 -0.00012 -0.00041 -0.00118 -0.00102 -0.00130 -0.00236 -0.00233 -0.00250 -0.00156 -0.00152 -0.00170 0.00038 0.00026 0.00033 0.00022 0.00041 0.00030 -0.00048 -0.00056 -0.00053 -0.00023 -0.00031 -0.00028 -0.00022 -0.00030 -0.00027 0.00001 0.00005 0.00012 0.00016 -0.00009 0.00002 -0.00020 -0.00009 0.00001 -0.00003 -0.00003 -0.00007 -0.00007 0.00000 -0.00003 0.00004 0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00006 -0.00009 -0.00002 -0.00007 -0.00005 0.00001 0.00003 0.00015 0.00008 0.00003 -0.00004 0.00027 -0.00001 0.00024 -0.00003 -0.00009 0.00006 -0.00012 0.00003 -0.00015 -0.00031 0.00013 -0.00002 -0.00048 0.00003 -0.00058 -0.00007 -0.00038 0.00013 2.67448 2.80130 2.67457 2.80139 2.64065 1.88140 2.36404 2.78131 2.76066 1.94044 2.90157 2.92663 2.11979 2.64252 2.70991 2.70669 2.74081 2.70844 2.07290 2.70913 2.70669 2.63784 2.07439 2.08675 2.08459 2.09166 2.07217 2.63406 2.06998 2.63371 2.07016 2.73218 2.86580 2.11843 2.09159 2.07998 2.09134 2.08774 2.08776 2.08003 2.09132 1.99742 1.99751 1.90979 2.03277 2.00326 1.96660 1.95037 1.89915 1.94051 1.92635 1.86783 1.87837 2.11556 2.08637 2.08044 2.08012 2.13058 2.07237 2.11702 2.06783 2.09833 2.06998 2.07945 2.13369 2.11167 2.07827 2.09324 1.91900 1.93145 1.93565 1.89005 1.89793 1.88868 2.10712 2.07598 2.10007 2.11445 2.10060 2.06806 2.11258 2.10206 2.06844 2.07484 2.11329 2.09425 1.92655 1.98049 1.95018 1.85856 1.90140 1.84185 2.07564 2.11456 2.09215 2.14089 1.94343 2.19859 1.84022 1.91924 1.93532 1.91822 1.93082 1.91874 1.93586 1.84019 1.91939 1.93048 1.91830 1.91837 -2.03426 1.15032 -3.10070 1.11546 -1.01028 -2.03042 1.15502 -1.00759 -3.09787 1.11805 -0.01546 3.10258 1.21304 -2.93858 -0.87277 -2.71803 -0.58646 1.47935 2.81594 0.73140 -1.34849 0.44783 -1.63670 2.56659 0.55328 -2.63234 -1.56260 1.53496 2.68146 -0.50417 -1.03075 -3.11795 1.06894 1.11532 -0.97188 -3.06818 -3.13529 1.06070 -1.03560 3.09320 -0.05277 -0.00450 3.13271 -3.09127 0.05577 0.00718 -3.12896 -0.00142 -3.13855 3.12395 -0.01318 0.00478 -3.12504 -3.12114 0.03223 -3.13837 -0.01020 -0.01293 3.11525 -0.00221 3.13420 3.12722 -0.01955 -0.01123 3.11503 -3.14060 -0.01434 -0.00379 -3.14013 3.13231 -0.00404 -3.12632 -0.02723 0.02845 3.12754 -3.12733 -0.02900 0.02932 3.12764 -0.03910 -3.13644 -3.13723 0.04861 2.91686 -0.24923 -1.20941 1.90768 0.76941 -2.39669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.008047 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.007804e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 20 20 20 21 21 21 16 20 18 21 19 40 19 6 17 25 7 12 22 9 11 9 10 14 23 13 15 13 24 26 27 28 29 16 30 18 31 18 19 32 33 34 35 36 37 38 39 1.4153 1.4824 1.4153 1.4825 1.3973 0.9956 1.251 1.4716 1.4608 1.0268 1.5355 1.5487 1.1217 1.3983 1.4341 1.4323 1.4503 1.4333 1.0969 1.4336 1.4323 1.3959 1.0977 1.1043 1.1031 1.1069 1.0966 1.3939 1.0954 1.3937 1.0955 1.4458 1.5165 1.1211 1.1068 1.1007 1.1067 1.1048 1.1048 1.1007 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 16 18 19 6 6 17 5 5 5 7 7 12 6 6 9 9 9 10 7 7 8 8 8 13 7 7 13 6 6 6 26 26 27 10 10 11 8 8 16 10 10 18 1 1 14 5 5 5 19 19 32 2 2 15 3 3 4 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 40 17 25 25 7 12 22 12 22 22 9 11 11 10 14 14 8 23 23 13 15 15 13 24 24 26 27 28 27 28 28 11 29 29 16 30 30 18 31 31 14 18 18 19 32 33 32 33 33 15 16 16 4 17 17 34 35 36 35 36 36 37 38 39 38 39 39 114.4325 114.4526 109.4455 116.4761 114.7887 112.6979 111.7351 108.8207 111.1884 110.3667 107.0174 107.6297 121.2115 119.5374 119.204 119.1829 122.071 118.7398 121.2937 118.4828 120.223 118.6032 119.1456 122.2476 120.9869 119.0768 119.9356 109.9548 110.6622 110.9093 108.2867 108.7412 108.2135 120.7279 118.9443 120.3271 121.1447 120.3513 118.4996 121.0395 120.4348 118.52 118.8863 121.0729 119.9956 110.3844 113.4785 111.7386 106.4858 108.9467 105.5192 118.9271 121.1546 119.8704 122.6759 111.3493 125.9587 105.4354 109.9678 110.8796 109.9106 110.6358 109.9279 110.9139 105.4313 109.9744 110.6167 109.9046 109.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 20 20 16 16 16 21 21 18 18 18 40 40 17 17 17 25 25 25 6 6 6 25 25 25 5 5 12 12 22 22 5 5 5 7 7 7 22 22 22 6 6 11 11 6 6 9 9 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 7 7 24 24 8 8 30 30 10 10 31 31 1 1 14 14 5 5 32 32 33 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 16 16 20 20 20 18 18 21 21 21 19 19 6 6 6 6 6 6 17 17 17 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 14 18 34 35 36 15 16 37 38 39 4 17 7 12 22 7 12 22 19 32 33 19 32 33 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 8 23 8 23 13 24 13 24 7 23 7 23 13 15 13 15 16 30 16 30 11 29 11 29 18 31 18 31 10 29 10 29 1 18 1 18 2 16 2 16 2 15 2 15 3 4 3 4 3 -116.5019 65.9449 -177.7385 63.8231 -57.961 -116.3139 66.207 -57.7896 -177.5602 63.9924 -0.8781 177.7438 69.5184 -168.361 -49.9827 -155.664 -33.5434 84.8349 161.4769 42.0398 -77.1196 25.7482 -93.6888 147.1518 31.6792 -150.837 -89.5494 87.9344 153.6123 -28.9039 -59.0304 -178.6133 61.2761 63.9159 -55.6671 -175.7776 -179.6264 60.7906 -59.32 177.2269 -3.0266 -0.2651 179.4814 -177.1115 3.1942 0.4231 -179.2712 -0.082 -179.8242 178.9912 -0.751 0.2781 -179.0516 -178.8262 1.8441 -179.8175 -0.5878 -0.7403 178.4893 -0.1264 179.5733 179.1814 -1.119 -0.6391 178.4804 -179.9432 -0.8237 -0.2252 -179.9207 179.4665 -0.229 -179.1402 -1.56 1.6162 179.1965 -179.1772 -1.6649 1.6867 179.199 -2.2316 -179.6872 -179.7579 2.7864 167.1516 -14.2816 -69.2608 109.306 44.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 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6.790406 1.773665 0.000000 2.068253 3.894371 9.766935 10.554219 9.210513 9.301380 8.034797 5.634499 6.767619 6.089373 8.344971 10.001238 7.502441 4.313204 5.403081 3.330406 9.118269 4.067784 9.800792 1.100673 3.982023 10.064831 6.808329 9.413866 10.003251 9.469556 10.253709 10.986823 8.042894 4.308995 6.114471 9.785783 8.118570 0.000000 2.131428 3.779579 8.213588 9.221781 7.940637 8.084781 6.842371 4.597435 5.645826 5.084089 7.161792 8.991835 6.411730 3.446258 4.617374 2.746213 7.658295 3.532545 8.354643 1.106715 4.476484 8.752808 5.730109 8.200655 8.791861 8.601370 9.304003 9.948417 7.000570 3.513348 5.400853 8.245210 6.605173 1.807202 0.000000 2.141423 2.416880 9.641106 10.558197 8.914985 8.781214 7.375374 4.981986 6.287941 5.033529 7.397312 9.573427 6.371355 3.951648 4.098792 2.715553 8.776522 2.838808 9.672408 1.104808 3.000817 9.402060 6.610986 8.404746 9.812888 9.205239 9.686694 10.612022 6.733579 4.386291 4.626572 9.270941 7.756020 1.813617 1.810776 0.000000 2.424933 2.141898 10.865940 11.247653 9.214215 8.823954 7.411970 5.037588 6.373279 4.977182 7.361705 9.189282 6.286218 4.102470 3.949574 2.843105 9.511058 2.715250 10.545730 3.006736 1.104802 9.556306 6.756422 8.352226 10.021606 8.671373 9.106863 10.268980 6.592063 4.630435 4.383813 10.077459 8.668556 3.260867 4.037894 2.782718 0.000000 3.896723 2.068272 11.988895 12.544877 10.396089 9.859303 8.366025 6.095150 7.507196 5.633012 8.029421 10.294623 6.771282 5.405968 4.313614 4.070088 10.606587 3.330563 11.741794 3.978154 1.100703 10.449352 8.065615 8.916219 11.269870 9.912220 10.082863 11.397671 6.793575 6.116631 4.309844 11.028097 9.737155 4.277234 4.948425 3.251137 1.813427 0.000000 3.788478 2.131555 11.360887 11.634311 9.298724 8.632227 7.185205 5.092239 6.420476 4.596069 6.837669 8.878457 5.648227 4.625228 3.445625 3.539417 9.714389 2.747997 10.921798 4.478677 1.106703 9.251524 7.028772 7.698629 10.120417 8.475674 8.582501 9.977118 5.715306 5.409360 3.509868 10.147969 8.968927 4.954888 5.376839 4.032908 1.810502 1.807291 0.000000 9.446787 10.929864 0.995553 2.406851 4.398235 5.703658 6.323862 7.292190 6.274695 8.247629 7.387718 6.802838 8.262280 7.666180 9.387693 8.846791 3.275400 9.668919 1.967147 9.750769 11.928871 5.844070 5.686814 7.694591 4.407621 6.971438 7.771629 6.754734 9.148336 7.208023 10.204195 3.586945 3.502897 10.395271 8.881494 10.388629 11.649289 12.823922 12.219780 0.000000 0.5279527 0.1316476 0.1142149 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11347 LenP2D= 35687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.101297717555 -975.138498533931 -0.037200816375 -975.377921653492 -0.239423119562 -975.184826007927 0.193095645565 -975.455622848306 -0.270796840379 -975.468488624849 -0.012865776543 -975.469981471789 -0.001492846940 -975.470131277772 -0.000149805983 -975.470136945987 -0.000005668215 -975.470375502801 -0.000238556814 -975.470378826515 -0.000003323714 -975.470376648169 0.000002178346 -975.470379764738 -0.000003116569 -975.470379815252 -0.000000050513 -975.470379816411 -0.000000001159 -975.470379816479 -0.000000000069 -975.470379816488 -0.000000000008 -975.470379816502 -0.000000000014 -975.470379817 18 9.717253871357e+02 -5.509616483269e+03 1.946654792736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31961617e-01 -1.41036747e-01 4.20125434e-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 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 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 1 1 1 1 1 1 -0.004000845 -0.001307977 -0.009472894 -0.002376408 0.004489122 0.009186097 -0.015331207 0.017243534 0.018890593 0.052118360 -0.005288300 -0.047040754 0.004058220 -0.011432115 0.011674084 0.004178367 0.010640737 -0.004856445 0.014047682 -0.011571456 0.008759778 0.007403178 0.011480575 -0.011549135 -0.009255357 0.010026923 -0.005866446 -0.007109484 -0.012278396 0.011545658 0.010863237 -0.000260652 -0.004539230 -0.001547742 -0.003126068 -0.004458203 -0.015351506 0.000106587 0.004302856 0.013907458 -0.008578584 0.000286891 0.015209953 -0.005792790 0.001388548 -0.001966119 -0.006009597 -0.000824057 -0.018783955 -0.001438946 -0.010039662 0.003470905 0.004897528 0.000999885 -0.039125584 0.000378010 0.036951535 -0.007630879 0.004753949 -0.006505942 -0.009036179 0.003827592 0.005274001 -0.002641487 0.002170501 -0.001984356 0.002773962 0.001032031 -0.000224699 0.003760974 -0.003429894 0.002340885 0.001929080 0.001057466 -0.002132157 -0.002024479 0.003876950 -0.000352980 -0.001738908 -0.004463416 0.001257017 0.008106034 -0.001374197 -0.000801099 -0.001708140 -0.003036282 0.003351022 -0.000712954 0.002477929 -0.002386405 -0.002847166 -0.001148756 0.002507866 0.002824582 -0.002051095 -0.000577166 0.012367223 -0.000702026 -0.002404478 -0.004161227 0.007642669 0.004205170 0.003720614 0.006534339 0.004848067 -0.002956870 0.001046434 0.005415219 -0.001973700 0.001432802 -0.005483220 -0.008217746 -0.001391948 -0.004930599 -0.002658016 -0.007158157 -0.004858024 0.002416130 -0.003275024 -0.001897225 0.052118360 0.010514138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.485903904903 -975.485926698076 -0.000022793173 -975.485926204586 0.000000493490 -975.485926888788 -0.000000684202 -975.485926920657 -0.000000031869 -975.485926929328 -0.000000008671 -975.485926930094 -0.000000000766 -975.485926930104 -0.000000000010 -975.485926930091 0.000000000013 -975.485926930 9 9.708067221095e+02 -5.468377736407e+03 1.926629380589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820868 -18.779511 -18.779232 -18.778454 -13.985997 -10.048161 -9.959744 -9.959516 -9.944563 -9.939325 -9.938598 -9.938334 -9.915370 -9.915153 -9.908116 -9.904598 -9.904536 -9.903451 -9.903308 -9.896287 -9.889232 -1.027760 -0.961781 -0.948336 -0.941715 -0.837612 -0.791883 -0.747060 -0.710019 -0.698628 -0.672334 -0.659795 -0.644028 -0.621885 -0.617343 -0.571655 -0.557786 -0.550650 -0.540978 -0.520945 -0.470083 -0.467151 -0.464861 -0.452110 -0.435572 -0.430537 -0.425286 -0.413922 -0.410276 -0.406363 -0.397729 -0.392338 -0.388330 -0.384706 -0.377460 -0.376214 -0.366720 -0.358364 -0.354424 -0.345071 -0.343281 -0.340561 -0.327736 -0.318730 -0.308389 -0.300854 -0.296449 -0.288681 -0.286346 -0.267797 -0.251272 -0.246250 -0.241706 -0.215289 -0.200917 -0.186937 -0.176662 -0.066494 -0.058442 -0.038468 -0.008412 0.029110 0.029526 0.052068 0.057811 0.076408 0.093487 0.099106 0.109199 0.109440 0.115513 0.118348 0.119032 0.129832 0.130809 0.132088 0.149803 0.152223 0.156570 0.159713 0.164534 0.168069 0.170222 0.173370 0.175595 0.179784 0.182478 0.185506 0.195800 0.197384 0.202536 0.211896 0.223284 0.224029 0.233860 0.239430 0.247878 0.249636 0.257144 0.261748 0.264221 0.271403 0.279414 0.284929 0.294945 0.300412 0.305084 0.308983 0.320143 0.324418 0.330296 0.341902 0.346233 0.350274 0.361732 0.366336 0.368802 0.377350 0.378913 0.381981 0.391129 0.394752 0.398290 0.408040 0.417446 0.424121 0.425958 0.436321 0.446419 0.457067 0.462948 0.470543 0.480913 0.494394 0.500835 0.514219 0.524033 0.531110 0.552815 0.555537 0.562062 0.566983 0.577344 0.593494 0.596727 0.608977 0.626629 0.634742 0.648011 0.651805 0.668080 0.680066 0.704272 0.730232 0.738470 0.761016 0.766505 0.782010 0.791635 0.813615 0.828582 0.836093 0.849604 0.853839 0.866159 0.884534 0.889874 0.909629 0.919754 0.933544 0.943872 0.952678 0.961199 0.975424 0.988778 1.002478 1.017167 1.031330 1.036582 1.061118 1.072537 1.078245 1.080384 1.085911 1.101919 1.113184 1.117301 1.129007 1.135483 1.142922 1.149597 1.172424 1.180810 1.196774 1.207554 1.220062 1.283051 1.327488 1.357114 1.401410 1.408499 1.473617 1.502434 1.570850 1.665058 1.725231 1.759233 22.284103 22.371348 22.466862 22.517351 22.533680 22.553605 22.580186 22.591019 22.595763 22.635330 22.661746 22.705836 22.730885 22.767327 22.777995 22.807173 31.518672 41.441901 41.507858 41.552755 41.567304 29.116127 29.117560 29.117554 29.117353 22.048499 15.957654 15.955962 15.955142 15.956817 15.959380 15.958537 15.958532 15.953934 15.953105 15.954436 15.952915 15.954213 15.952953 15.954513 15.952816 15.956155 2.511693 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0.45419 0.91867 0.86800 0.82277 -0.09265 -0.11613 -0.00155 1.17433 0.81386 0.74533 0.60468 0.90675 0.89204 0.82689 0.10509 0.25705 0.25939 1.17434 0.81384 0.75365 0.45273 0.91037 0.87322 0.82693 -0.12728 -0.10599 -0.00990 1.17437 0.81401 0.74731 0.57479 0.92151 0.87256 0.82280 0.14979 0.20049 0.19611 1.17425 0.81426 0.72566 0.70184 0.92338 0.90961 0.87375 0.21955 0.22847 0.16259 1.17437 0.81400 0.75056 0.55918 0.91830 0.87135 0.82565 0.12745 0.16665 0.22546 1.17433 0.81393 0.74655 0.58587 0.90363 0.88903 0.83767 0.20014 0.20336 0.24199 1.17433 0.81394 0.74636 0.58234 0.91280 0.87915 0.83849 0.13969 0.24305 0.24479 1.17442 0.81389 0.76343 0.36087 0.89265 0.80215 0.84144 -0.03758 0.05017 0.12854 1.17425 0.81426 0.73345 0.64637 0.92504 0.86993 0.87315 0.16130 0.10522 0.10901 1.17442 0.81389 0.76261 0.36707 0.77333 0.90481 0.85904 -0.01855 0.02838 0.13253 1.17470 0.81396 0.81239 0.23388 0.82139 0.81433 0.78188 0.14659 0.12490 0.10531 1.17438 0.81431 0.74667 0.69612 0.93023 0.84914 0.84605 0.19055 0.13804 0.14371 1.17438 0.81431 0.74669 0.69609 0.84180 0.96821 0.81528 0.14456 0.20028 0.12750 0.51436 0.29260 0.51056 0.19855 0.51600 0.25051 0.49491 0.20438 0.50808 0.25360 0.51043 0.25763 0.51068 0.27534 0.51634 0.24314 0.51119 0.22513 0.51125 0.22965 0.50345 0.26760 0.50706 0.22119 0.51418 0.25700 0.51266 0.26504 0.50929 0.23637 0.50930 0.23614 0.51419 0.25727 0.51268 0.26504 0.47232 0.14412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C 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 H H H H H H -0.299305 -0.300162 -0.407838 -0.242659 -0.378780 -0.200849 0.508433 0.406337 -0.585418 0.438094 -0.473735 -0.733355 -0.432983 -0.596516 -0.574930 0.210016 -0.411975 0.202466 0.170686 -0.529207 -0.529094 0.193037 0.290893 0.233486 0.300713 0.238319 0.231939 0.213979 0.240520 0.263678 0.259104 0.228951 0.271748 0.228824 0.222302 0.254337 0.254560 0.228548 0.222277 0.383559 0.00000 -3.23889015e-02 -6.40173998e-02 4.97264376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0823 -0.1627 1.2639 1.2770 -109.9789 -109.2209 -129.9522 -2.2216 8.7302 2.2396 6.4051 7.1631 -13.5682 -2.2216 8.7302 2.2396 -100.8358 49.8622 14.6336 17.2118 28.6041 38.8569 -1.3300 -10.5959 26.8814 13.2453 -8520.7142 -1894.5608 -662.1315 81.8068 641.3461 126.7136 8.4091 179.0764 7.7414 -1498.0689 -1753.7922 -465.0892 180.4797 81.5549 -15.8060 0 -975.4859269 5.223E-9 2.337E-5 4.7620325,5.3255982,-10.0876307,-1.6516793,6.4906549,1.665084 C01 [X(C16H19N1O4)] -0.0323889 -0.0640174 0.4972644 @ 0.000045655 0.000017049 0.000018181 -0.000026216 -0.000029608 -0.000004288 -0.000028626 0.000017711 0.000031037 0.000012141 0.000035501 -0.000001348 -0.000011511 0.000039506 -0.000047830 -0.000064617 -0.000018649 0.000034616 0.000025259 -0.000041645 0.000019968 0.000038897 0.000027850 -0.000037148 -0.000065075 0.000013328 0.000009100 -0.000010813 -0.000050596 0.000041550 0.000001378 0.000011795 -0.000021403 -0.000006167 -0.000015413 -0.000024241 -0.000002318 0.000033534 -0.000008140 0.000000293 -0.000023455 0.000007044 0.000008359 0.000009807 -0.000015475 -0.000048307 0.000004325 0.000005114 0.000052183 0.000044995 0.000028234 0.000031066 -0.000000308 -0.000004256 -0.000014723 -0.000085619 -0.000002164 0.000008890 -0.000039380 0.000017417 0.000050690 -0.000009141 -0.000002242 0.000014008 -0.000013796 0.000001007 0.000007169 -0.000016315 -0.000002881 -0.000009929 0.000006523 0.000000808 0.000027097 0.000018127 -0.000004491 0.000008931 -0.000002348 0.000018823 0.000014502 0.000013426 0.000007693 -0.000005994 0.000005886 0.000007782 0.000008638 0.000002176 -0.000001649 -0.000015046 0.000000606 0.000003964 -0.000006567 0.000011722 -0.000003351 -0.000003519 0.000006779 -0.000001544 -0.000007234 -0.000000279 -0.000014395 -0.000010657 -0.000002672 -0.000000463 -0.000016191 -0.000006403 -0.000029456 0.000000311 0.000013167 -0.000018974 -0.000011431 -0.000003962 0.000009504 -0.000003886 0.000003718 -0.000007310 -0.000005636 0.000012710 0.000022025 0.000018994 0.000009350 -0.000030816 270.17549999999983 AuxInfo=1/0/N:12,21,20,11,13,9,15,14,17,6,7,10,8,18,16,19,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40OOOO1NCC3C3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7s8;s8;s7;s6;s10s11;s8;s10;s1s14;s5;s2s15s16;s3s4s17;s1;s2;s6;s9;s11;s5;s12;s12;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290072 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:12,21,20,11,13,9,15,14,17,6,7,10,8,18,16,19,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40OOOO1NCC3C3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7s8;s8;s7;s6;s10s11;s8;s10;s1s14;s5;s2s15s16;s3s4s17;s1;s2;s6;s9;s11;s5;s12;s12;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19439.inp" -scrdir="/scratch/" chk=000290072-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 000290072 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 16 16 16 16 14 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000031 0.043500 0.013561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.274341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.4557565939 248 580 248 77 77 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,21,20,11,13,9,15,14,17,6,7,10,8,18,16,19,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40OOOO1NCC3C3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7s8;s8;s7;s6;s10s11;s8;s10;s1s14;s5;s2s15s16;s3s4s17;s1;s2;s6;s9;s11;s5;s12;s12;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908887 0.000000 8.727421 10.061789 0.000000 9.234641 10.713841 2.324813 0.000000 7.548670 8.560502 3.669406 2.798240 0.000000 7.482157 8.036317 4.890173 4.201261 1.471627 0.000000 6.183663 6.519305 5.413520 5.212430 2.489357 1.535466 0.000000 3.745191 4.273530 6.403621 6.619444 4.307007 3.881428 2.467326 0.000000 4.926112 5.705413 5.401237 5.325604 2.895644 2.557003 1.398339 1.432348 0.000000 4.267920 3.743728 7.300976 7.644466 5.163085 4.401048 2.866751 1.450336 2.486152 0.000000 6.498507 6.176883 6.432208 6.448156 3.764806 2.566171 1.434050 2.842181 2.443091 2.459465 0.000000 8.068249 8.645977 6.101065 4.903938 2.456561 1.548704 2.532063 4.609088 3.368347 5.114352 3.357147 0.000000 5.700895 4.928989 7.286454 7.538527 4.914337 3.856974 2.462974 2.479854 2.835109 1.433647 1.395898 4.570069 0.000000 2.419100 3.756789 6.861425 7.167820 5.205685 5.063775 3.785455 1.433274 2.507191 2.481288 4.275057 5.715853 3.783112 0.000000 3.754934 2.419469 8.451314 8.949818 6.555406 5.832793 4.298692 2.485673 3.789307 1.432342 3.780088 6.489874 2.509647 2.837388 0.000000 1.415318 2.492141 8.039333 8.513311 6.556791 6.315947 4.929731 2.462468 3.779947 2.852694 5.120918 6.947156 4.285838 1.393886 2.457628 0.000000 7.666179 8.669092 2.407296 2.468382 1.460771 2.493256 3.111753 4.623610 3.401007 5.426480 4.194982 3.806676 5.219434 5.435972 6.743005 6.714873 0.000000 2.491133 1.415324 8.790797 9.340107 7.150017 6.645739 5.140461 2.858296 4.290307 2.460231 4.919618 7.279690 3.780842 2.459325 1.393717 1.445803 7.302748 0.000000 8.521030 9.843419 1.397266 1.250995 2.444786 3.782032 4.554676 5.861813 4.659027 6.807431 5.703037 4.835725 6.709301 6.451053 8.076380 7.743594 1.516532 8.494542 0.000000 1.482444 3.105810 9.057176 9.890507 8.406038 8.418784 7.102687 4.703652 5.892899 5.073215 7.337598 9.184473 6.467893 3.475800 4.394322 2.436478 8.288593 3.113133 9.072723 0.000000 3.111138 1.482503 11.092316 11.542843 9.363940 8.831671 7.357502 5.079101 6.472823 4.701040 7.094672 9.232022 5.894421 4.398592 3.474995 3.117117 9.636716 2.436807 10.776604 3.534275 0.000000 8.281631 8.567906 5.018869 4.509433 2.148779 1.121729 2.150367 4.594280 3.402750 4.848286 2.640588 2.170033 4.021676 5.873509 6.259497 7.048103 2.727124 7.217899 4.017808 9.127772 9.462163 0.000000 5.061725 6.347114 4.907471 4.635381 2.545145 2.740114 2.149801 2.199247 1.096941 3.485305 3.432313 3.441870 3.931867 2.758499 4.680317 4.146470 3.112179 4.947889 4.104740 6.045007 7.018243 3.735780 0.000000 7.581471 7.089361 6.755219 6.696221 4.086540 2.751119 2.188968 3.939823 3.431265 3.454047 1.097732 3.419957 2.163997 5.372686 4.670313 6.194040 4.508600 5.897889 5.996454 8.392625 8.016519 2.401598 4.327730 0.000000 8.347579 9.484223 3.864024 2.354729 1.026785 2.118266 3.380931 5.213618 3.786381 6.106523 4.626192 2.551158 5.831499 6.042954 7.501383 7.418305 2.084629 8.069661 2.486284 9.250560 10.219232 2.666862 3.300204 4.833980 0.000000 7.531644 8.373312 6.315157 5.011988 2.700236 2.187521 2.808374 4.374429 3.186212 5.092425 3.821687 1.104285 4.836650 5.278018 6.399808 6.527259 4.131807 7.011731 5.036864 8.733695 8.824957 3.093726 3.042990 4.139800 2.743937 0.000000 8.257627 8.495721 7.020547 5.958104 3.420760 2.195696 2.752085 4.754167 3.733868 4.971722 3.110685 1.103142 4.244981 5.957285 6.278675 7.059866 4.658072 7.192493 5.811678 9.403654 9.044149 2.513791 4.069270 2.998987 3.618685 1.789087 0.000000 9.085723 9.743443 6.160728 4.669797 2.733888 2.201637 3.500136 5.659050 4.355165 6.189243 4.298888 1.106868 5.582806 6.731721 7.577963 7.998702 4.046422 8.370416 4.826107 10.188071 10.332355 2.509613 4.288758 4.183794 2.426601 1.797230 1.790354 0.000000 6.326836 5.044419 8.160928 8.491689 5.876839 4.732417 3.458218 3.471938 3.931651 2.186185 2.167198 5.374119 1.096553 4.663050 2.740278 4.927737 6.130333 4.128064 7.635250 6.994330 6.028227 4.715502 5.028371 2.497392 6.775048 5.729771 4.889576 6.339253 0.000000 2.615106 4.633653 6.495295 6.700281 5.054868 5.196488 4.152893 2.200183 2.760422 3.481179 4.932710 5.802932 4.674724 1.095394 3.932486 2.144736 5.286688 3.445488 6.087468 3.659220 5.128412 6.109004 2.557954 6.013199 5.789507 5.236416 6.215559 6.734225 5.629015 0.000000 4.632652 2.616179 9.244673 9.789907 7.326943 6.467678 4.958371 3.484876 4.681351 2.200316 4.153974 7.094630 2.765292 3.932611 1.095488 3.444506 7.497833 2.144884 8.886974 5.124300 3.657750 6.753858 5.644857 4.862697 8.276996 7.108693 6.745402 8.168247 2.541089 5.027530 0.000000 8.339625 9.031207 2.711028 3.082499 2.166918 2.711483 3.371804 5.126393 3.986637 5.669766 4.136304 4.106203 5.219828 6.092869 6.983251 7.292130 1.121072 7.698646 2.126405 8.891242 10.093013 2.466053 3.955844 4.213721 2.717833 4.679792 4.804432 4.267115 5.992006 6.099120 7.609852 0.000000 6.752867 7.784932 2.553284 3.239566 2.134617 2.927998 2.977894 3.932317 2.928679 4.777199 4.007374 4.331877 4.782999 4.622235 5.994242 5.836923 1.106833 6.452823 2.148247 7.276891 8.801062 3.278796 2.696755 4.526753 2.954594 4.525993 5.091697 4.793618 5.717290 4.496824 6.790406 1.773664 0.000000 2.068254 3.894371 9.766935 10.554219 9.210513 9.301381 8.034797 5.634500 6.767619 6.089373 8.344971 10.001238 7.502442 4.313204 5.403081 3.330405 9.118270 4.067784 9.800792 1.100674 3.982023 10.064831 6.808329 9.413866 10.003251 9.469556 10.253710 10.986823 8.042894 4.308995 6.114471 9.785783 8.118571 0.000000 2.131429 3.779579 8.213588 9.221782 7.940637 8.084782 6.842372 4.597435 5.645827 5.084090 7.161793 8.991836 6.411731 3.446259 4.617374 2.746213 7.658296 3.532545 8.354643 1.106715 4.476484 8.752809 5.730109 8.200655 8.791861 8.601371 9.304004 9.948418 7.000570 3.513349 5.400854 8.245210 6.605174 1.807202 0.000000 2.141423 2.416880 9.641106 10.558197 8.914985 8.781215 7.375375 4.981987 6.287941 5.033530 7.397313 9.573427 6.371355 3.951648 4.098792 2.715553 8.776523 2.838809 9.672409 1.104808 3.000817 9.402061 6.610986 8.404746 9.812888 9.205240 9.686694 10.612023 6.733579 4.386292 4.626573 9.270941 7.756021 1.813617 1.810776 0.000000 2.424933 2.141899 10.865940 11.247653 9.214214 8.823954 7.411970 5.037588 6.373279 4.977182 7.361705 9.189282 6.286218 4.102470 3.949575 2.843105 9.511058 2.715250 10.545730 3.006736 1.104802 9.556306 6.756422 8.352226 10.021605 8.671373 9.106862 10.268980 6.592062 4.630435 4.383813 10.077458 8.668556 3.260866 4.037894 2.782718 0.000000 3.896723 2.068272 11.988895 12.544877 10.396089 9.859303 8.366026 6.095150 7.507196 5.633012 8.029421 10.294623 6.771282 5.405968 4.313615 4.070088 10.606587 3.330563 11.741794 3.978154 1.100704 10.449352 8.065616 8.916219 11.269870 9.912220 10.082864 11.397672 6.793575 6.116632 4.309844 11.028096 9.737155 4.277234 4.948426 3.251137 1.813428 0.000000 3.788478 2.131555 11.360886 11.634311 9.298723 8.632227 7.185206 5.092239 6.420475 4.596070 6.837669 8.878458 5.648227 4.625228 3.445626 3.539416 9.714390 2.747997 10.921798 4.478676 1.106703 9.251524 7.028772 7.698629 10.120417 8.475674 8.582501 9.977118 5.715305 5.409360 3.509868 10.147968 8.968927 4.954887 5.376839 4.032907 1.810502 1.807292 0.000000 9.446787 10.929863 0.995554 2.406851 4.398234 5.703658 6.323862 7.292190 6.274696 8.247629 7.387718 6.802838 8.262280 7.666181 9.387692 8.846792 3.275400 9.668919 1.967146 9.750769 11.928871 5.844070 5.686813 7.694590 4.407621 6.971438 7.771628 6.754733 9.148335 7.208023 10.204195 3.586945 3.502897 10.395271 8.881495 10.388629 11.649288 12.823922 12.219779 0.000000 C16H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,21,20,11,13,9,15,14,17,6,7,10,8,18,16,19,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:40OOOO1NCC3C3C3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s7s8;s8;s7;s6;s10s11;s8;s10;s1s14;s5;s2s15s16;s3s4s17;s1;s2;s6;s9;s11;s5;s12;s12;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5279527 0.1316476 0.1142149 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= 13530 NPrTT= 69133 LenC2= 11347 LenP2D= 35687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.125157609663 -975.244314217879 -0.119156608216 -975.341763922653 -0.097449704774 -974.603456470377 0.738307452276 -975.417095005045 -0.813638534668 -975.476245419062 -0.059150414017 -975.485325441883 -0.009080022821 -975.485856219650 -0.000530777766 -975.485886014742 -0.000029795093 -975.485895096045 -0.000009081303 -975.485909396641 -0.000014300595 -975.485913956702 -0.000004560061 -975.485911886120 0.000002070581 -975.485914278902 -0.000002392782 -975.485914356538 -0.000000077636 -975.485914357385 -0.000000000847 -975.485914357603 -0.000000000218 -975.485914357631 -0.000000000027 -975.485914358 18 9.708067370760e+02 -5.468377760338e+03 1.926629352310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.13D+02 1.46D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.86D+02 3.46D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.97D-01 8.05D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.54D-04 1.56D-03. 84 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.47D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.93D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.88D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.594 31.186 194.191 -10.740 18.418 136.794 502.908 78.104 356.565 -36.204 73.822 267.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4392.800S 2018-04-12T19:12:25.000+02:00 -18.82087 -18.77951 -18.77924 -18.77846 -13.98599 -10.04816 -9.95974 -9.95951 -9.94456 -9.93933 -9.93860 -9.93833 -9.91537 -9.91515 -9.90812 -9.90460 -9.90454 -9.90345 -9.90331 -9.89629 -9.88923 -1.02776 -0.96178 -0.94834 -0.94172 -0.83761 -0.79188 -0.74706 -0.71002 -0.69863 -0.67233 -0.65980 -0.64403 -0.62189 -0.61734 -0.57166 -0.55779 -0.55065 -0.54098 -0.52095 -0.47008 -0.46715 -0.46486 -0.45211 -0.43557 -0.43054 -0.42529 -0.41392 -0.41028 -0.40636 -0.39773 -0.39234 -0.38833 -0.38471 -0.37746 -0.37622 -0.36672 -0.35836 -0.35443 -0.34507 -0.34328 -0.34056 -0.32774 -0.31873 -0.30839 -0.30085 -0.29645 -0.28868 -0.28635 -0.26780 -0.25127 -0.24625 -0.24171 -0.21529 -0.20092 -0.18694 -0.17666 -0.06650 -0.05844 -0.03847 -0.00841 0.02911 0.02952 0.05207 0.05781 0.07641 0.09349 0.09911 0.10920 0.10944 0.11552 0.11835 0.11903 0.12983 0.13081 0.13209 0.14981 0.15222 0.15658 0.15971 0.16453 0.16807 0.17022 0.17337 0.17559 0.17978 0.18248 0.18550 0.19580 0.19739 0.20254 0.21190 0.22328 0.22403 0.23385 0.23943 0.24788 0.24963 0.25714 0.26174 0.26421 0.27139 0.27940 0.28492 0.29495 0.30042 0.30508 0.30898 0.32014 0.32442 0.33028 0.34191 0.34622 0.35028 0.36173 0.36633 0.36880 0.37736 0.37891 0.38197 0.39113 0.39476 0.39830 0.40804 0.41745 0.42413 0.42596 0.43631 0.44642 0.45707 0.46294 0.47054 0.48091 0.49438 0.50083 0.51421 0.52403 0.53111 0.55281 0.55554 0.56205 0.56698 0.57733 0.59350 0.59673 0.60898 0.62663 0.63474 0.64800 0.65178 0.66807 0.68007 0.70427 0.73023 0.73847 0.76100 0.76650 0.78201 0.79164 0.81362 0.82858 0.83609 0.84960 0.85383 0.86616 0.88454 0.88987 0.90964 0.91976 0.93355 0.94387 0.95266 0.96121 0.97543 0.98878 1.00248 1.01717 1.03132 1.03658 1.06111 1.07254 1.07825 1.08038 1.08592 1.10192 1.11318 1.11729 1.12901 1.13548 1.14292 1.14959 1.17243 1.18082 1.19678 1.20755 1.22003 1.28305 1.32749 1.35712 1.40141 1.40850 1.47361 1.50243 1.57085 1.66506 1.72522 1.75923 22.28410 22.37135 22.46686 22.51735 22.53368 22.55360 22.58019 22.59102 22.59576 22.63533 22.66175 22.70583 22.73088 22.76733 22.77799 22.80717 31.51868 41.44190 41.50786 41.55276 41.56730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C 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 H H H H H H -0.299314 -0.300159 -0.407842 -0.242654 -0.378749 -0.200897 0.508317 0.406256 -0.585283 0.438033 -0.473722 -0.733348 -0.432937 -0.596412 -0.574877 0.210027 -0.411899 0.202438 0.170651 -0.529185 -0.529097 0.193051 0.290884 0.233490 0.300701 0.238323 0.231939 0.213982 0.240508 0.263651 0.259097 0.228933 0.271730 0.228814 0.222296 0.254319 0.254553 0.228542 0.222277 0.383564 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 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.299314 -0.300159 -0.024279 -0.242654 -0.078049 -0.007846 0.508317 0.406256 -0.294398 0.438033 -0.240232 -0.049104 -0.192428 -0.332760 -0.315781 0.210027 0.088764 0.202438 0.170651 0.176244 0.176274 0.00000 5.38725027e-02 -6.88866277e-02 -4.94740493e-01 2.92594128e+02 3.11861354e+01 1.94190916e+02 -1.07402266e+01 1.84184972e+01 1.36793981e+02 -7.1955 -3.0128 -0.0009 -0.0006 -0.0005 5.4054 22.9403 25.8144 38.8728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8826 25.6259 38.8594 56.9378 79.4706 85.3342 106.7119 108.5917 126.1089 152.0367 163.4018 172.6161 180.0737 202.6115 207.7194 223.6861 233.6032 268.4980 301.5056 311.4166 340.6476 357.6476 384.9206 399.7787 447.0401 466.7463 482.3115 495.6602 500.7239 517.5248 563.6944 583.8184 606.1237 628.2676 640.0923 644.5056 654.0123 709.8328 734.2201 745.3251 779.7682 804.8990 824.8635 863.7890 888.9443 900.1802 911.1210 936.9047 948.9182 953.6035 961.8915 972.1044 991.9341 1009.1774 1056.3784 1083.9537 1088.7388 1112.2261 1114.8816 1119.6985 1147.0780 1150.8584 1159.1272 1169.5360 1179.2585 1192.0417 1207.4276 1221.4796 1255.5860 1261.0807 1263.6126 1287.7498 1301.0471 1347.0218 1360.3255 1382.3626 1394.8234 1414.2276 1416.2402 1424.0404 1443.5755 1455.7067 1458.0264 1458.4074 1467.6159 1468.4264 1473.4369 1478.9541 1480.3807 1488.1843 1503.6530 1572.7383 1610.1791 1640.5951 1665.1604 2829.9550 2849.8373 2970.8979 2972.5126 2979.8016 3007.6997 3068.7821 3070.3805 3076.0646 3099.5344 3108.7782 3120.6815 3120.9949 3126.7299 3136.0694 3144.7908 3148.2210 3479.3391 3518.5910 5.2065 5.7103 6.7448 4.4015 3.4811 3.3868 3.5096 3.0084 4.1141 3.0119 2.1690 1.1368 1.4245 2.8002 3.1200 2.8899 1.3363 5.3175 5.0845 4.8192 4.4539 4.5670 5.0681 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