Gaussian 09 GINC-KIMIK2078 CBGUSER 000271988 EM64L-G09RevD.01 15-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 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3666.inp" -scrdir="/scratch/" chk=000271988.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 000271988 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 16 16 16 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 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 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 0 0 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 15 15 16 16 17 18 18 18 4 33 12 18 12 6 12 13 7 8 19 20 9 10 11 21 22 14 23 24 15 25 16 26 27 28 29 14 17 30 17 31 32 34 35 36 1.4367 0.9905 1.3616 1.4565 1.2094 1.5248 1.5629 1.4446 1.5344 1.5397 1.1081 1.1073 1.3998 1.4043 1.5262 1.1077 1.1089 1.44 1.1158 1.1165 1.3992 1.0915 1.3959 1.0927 1.0962 1.096 1.096 1.207 1.3972 1.0889 1.3996 1.0891 1.0888 1.0945 1.095 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 6 6 12 7 7 7 8 8 19 4 4 9 5 5 5 11 11 21 5 5 5 14 14 23 6 6 15 6 6 16 7 7 7 27 27 28 2 2 3 9 9 17 10 10 17 15 15 16 2 2 2 34 34 35 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 33 18 6 12 13 12 13 13 8 19 20 19 20 20 9 10 10 11 21 22 21 22 22 14 23 24 23 24 24 15 25 25 16 26 26 27 28 29 28 29 29 3 4 4 17 30 30 17 31 31 16 32 32 34 35 36 35 36 36 110.5894 116.5477 110.0606 105.8239 105.0659 108.4912 115.4467 111.4962 112.1454 109.9777 109.9111 109.7161 109.0717 105.8186 120.9137 119.3256 119.7429 111.6154 109.9603 109.7714 109.8272 109.8954 105.5964 112.3694 110.0957 109.5097 109.8188 109.4001 105.4092 119.989 120.373 119.6376 120.0666 120.3575 119.5744 111.0997 111.7414 111.7205 107.3283 107.325 107.3847 123.5208 111.7322 124.7317 120.2158 119.7232 120.0609 120.1279 119.8463 120.0259 119.8577 120.1278 120.0144 109.49 102.2968 109.5681 112.1235 110.8752 112.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 4 8 4 8 13 14 13 14 14 13 14 13 25 22 25 22 -1 -1 -2 -2 181.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3237 178.7124 179.8313 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 33 33 33 18 18 12 12 12 1 1 12 12 13 13 1 1 1 6 6 6 12 12 12 1 1 6 6 13 13 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 4 4 10 10 4 4 9 9 5 5 5 21 21 21 22 22 22 6 6 25 25 6 6 26 26 9 9 30 30 10 10 31 31 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 4 4 4 12 12 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 12 13 3 4 34 35 36 9 10 9 10 9 10 5 23 24 5 23 24 5 23 24 2 3 2 3 2 3 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 15 25 15 25 16 26 16 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 62.3387 -54.6901 -172.7713 -0.6904 -179.3246 -61.1175 179.803 60.6832 111.683 -66.775 -132.9625 48.5795 -7.016 174.5261 -114.908 122.0792 6.9122 6.309 -116.7038 128.1292 131.3324 8.3196 -106.8474 -147.8972 33.4884 94.022 -84.5924 -34.1947 147.1908 179.419 -58.4358 57.3183 57.0412 179.1865 -65.0594 -59.073 63.0723 178.8264 -69.012 53.738 169.1927 53.5142 176.2642 -68.281 168.9998 -68.2503 47.2045 -178.6163 1.1428 -0.1647 179.5943 178.5531 -1.8973 0.0769 179.6264 -179.8058 60.3545 -59.9843 57.9724 -61.8672 177.7939 -57.7766 -177.6162 62.0449 0.1578 -179.9861 -179.6031 0.2531 0.0187 179.9977 -179.5343 0.4447 -0.0619 179.9031 -179.9175 0.0474 -0.0264 -179.9914 179.9946 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9360 LenP2D= 30035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00227 0.00280 0.00307 0.00314 0.00418 0.00939 0.00981 0.01450 0.02019 0.02093 0.02104 0.02111 0.02116 0.02120 0.02129 0.02149 0.02246 0.02569 0.03366 0.03531 0.03556 0.04187 0.04311 0.04668 0.04771 0.04816 0.04992 0.05504 0.05550 0.06184 0.07059 0.07962 0.08334 0.08397 0.08864 0.10184 0.10675 0.11443 0.12210 0.12282 0.13041 0.15127 0.15585 0.15808 0.16000 0.16001 0.16001 0.16003 0.16010 0.16025 0.16039 0.16152 0.16300 0.16599 0.19410 0.21602 0.21919 0.22013 0.22024 0.22173 0.23317 0.23590 0.24988 0.26132 0.27775 0.28661 0.29077 0.29857 0.30091 0.31771 0.32001 0.32417 0.32791 0.32830 0.32894 0.32983 0.34109 0.34127 0.34203 0.34250 0.34317 0.34518 0.34703 0.34871 0.34930 0.34951 0.35663 0.37909 0.38766 0.38993 0.41008 0.41913 0.42837 0.45097 0.45800 0.46200 0.47275 0.49575 0.50863 0.90078 1.04987 RFO step: Lambda=-1.15356743D-07. 1 2 3 0.00167603 0.00000179 0.00000000 0.00000144 0.00000033 0.00000033 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 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 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 2.77520 1.88578 2.59234 2.80993 2.37154 2.91376 2.96742 2.79564 2.91875 2.94103 2.09263 2.09497 2.67152 2.67375 2.91687 2.09631 2.09406 2.78488 2.09598 2.09436 2.66902 2.06951 2.66904 2.06691 2.08879 2.09095 2.09057 2.33172 2.67231 2.07093 2.67230 2.07084 2.07107 2.08361 2.07507 2.08323 1.86984 2.02529 1.88256 1.85837 1.94030 1.92886 1.98147 1.86877 1.98165 1.91171 1.90984 1.90421 1.88685 1.86594 2.11804 2.07503 2.08955 1.96435 1.90639 1.90450 1.91470 1.91531 1.85537 1.98350 1.90544 1.90812 1.90855 1.89601 1.85806 2.09668 2.08673 2.09977 2.09567 2.07740 2.10961 1.94415 1.93995 1.93675 1.88049 1.88130 1.87842 2.17578 1.96997 2.13712 2.09826 2.09037 2.09455 2.09878 2.08941 2.09498 2.08743 2.09741 2.09833 1.91934 1.82478 1.91829 1.94518 1.91225 1.94247 3.18086 3.14395 3.13429 3.15994 2.52461 0.45395 -1.57564 -0.00819 3.10708 -1.03073 -3.12087 1.07588 2.60871 -0.56934 -1.64945 1.45568 0.45054 -2.72752 -2.22961 1.90665 -0.10947 -0.10943 -2.25635 2.01071 2.04080 -0.10612 -2.12224 2.97028 -0.19697 0.93024 -2.23701 -1.23595 1.87998 -3.14020 -1.00908 1.01243 1.00966 3.14078 -1.12090 -1.03058 1.10055 3.12205 -1.11407 1.02151 3.04773 1.02341 -3.12419 -1.09797 3.04661 -1.10099 0.92523 3.10142 -0.04379 -0.00342 3.13457 -3.10352 0.07213 0.00222 -3.10531 3.14078 1.04347 -1.04625 1.01436 -1.08294 3.11052 -1.01798 -3.11528 1.07818 0.00054 3.13829 -3.13741 0.00034 0.00186 -3.13267 3.10875 -0.02578 0.00352 3.13839 -3.13422 0.00065 -0.00472 -3.13959 3.12979 -0.00508 0.00006 -0.00007 -0.00001 -0.00005 0.00007 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00009 0.00000 0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00006 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00007 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00009 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00007 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0.00011 0.00006 0.00008 -0.00002 0.00005 0.00006 -0.00003 0.00001 0.00002 -0.00007 -0.00003 -0.00015 0.00004 -0.00008 0.00007 0.00020 0.00001 0.00014 0.00005 0.00006 0.00005 0.00001 0.00002 0.00001 0.00007 0.00008 0.00007 -0.00009 -0.00006 0.00003 0.00006 0.00000 -0.00003 -0.00012 -0.00015 0.00010 0.00008 0.00007 0.00005 -0.00006 -0.00003 -0.00003 0.00000 0.00023 -0.00010 0.00008 -0.00003 0.00000 -0.00013 0.00014 -0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00005 0.00002 0.00003 0.00004 0.00006 0.00000 0.00001 0.00005 0.00002 0.00000 0.00004 0.00001 0.00004 -0.00016 -0.00011 -0.00029 -0.00002 0.00001 0.00034 0.00023 -0.00027 -0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00006 0.00012 -0.00012 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00010 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 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-0.00019 -0.00022 -0.00026 -0.00021 -0.00023 -0.00027 -0.00008 -0.00018 -0.00022 -0.00009 -0.00020 -0.00024 -0.00009 -0.00019 -0.00023 0.00004 0.00014 -0.00005 0.00005 -0.00010 -0.00010 -0.00001 -0.00001 0.00018 0.00017 0.00017 0.00020 0.00019 0.00019 0.00024 0.00023 0.00023 0.00010 0.00002 0.00000 -0.00009 0.00001 0.00000 0.00002 0.00000 -0.00009 0.00004 -0.00001 0.00013 0.00004 -0.00010 0.00005 -0.00008 2.77552 1.88567 2.59233 2.80991 2.37151 2.91361 2.96753 2.79552 2.91873 2.94103 2.09266 2.09497 2.67145 2.67380 2.91686 2.09632 2.09407 2.78484 2.09599 2.09433 2.66906 2.06953 2.66897 2.06696 2.08881 2.09099 2.09061 2.33177 2.67227 2.07094 2.67238 2.07085 2.07108 2.08365 2.07507 2.08326 1.86967 2.02526 1.88205 1.85837 1.94046 1.92930 1.98179 1.86836 1.98163 1.91172 1.90984 1.90418 1.88688 1.86595 2.11818 2.07491 2.08953 1.96435 1.90638 1.90452 1.91469 1.91534 1.85532 1.98351 1.90544 1.90811 1.90847 1.89612 1.85804 2.09672 2.08672 2.09974 2.09567 2.07743 2.10957 1.94413 1.93996 1.93677 1.88050 1.88129 1.87841 2.17587 1.96973 2.13725 2.09824 2.09032 2.09462 2.09880 2.08939 2.09497 2.08740 2.09745 2.09832 1.91934 1.82482 1.91832 1.94513 1.91224 1.94246 3.18107 3.14388 3.13417 3.16040 2.52833 0.45742 -1.57177 -0.00808 3.10637 -1.03139 -3.12151 1.07523 2.60652 -0.57144 -1.65170 1.45352 0.44829 -2.72967 -2.22889 1.90729 -0.10887 -0.10915 -2.25615 2.01087 2.04167 -0.10533 -2.12149 2.96883 -0.19922 0.92917 -2.23888 -1.23742 1.87772 -3.14044 -1.00934 1.01213 1.00946 3.14056 -1.12116 -1.03078 1.10032 3.12178 -1.11415 1.02133 3.04751 1.02331 -3.12439 -1.09821 3.04653 -1.10118 0.92500 3.10146 -0.04365 -0.00347 3.13462 -3.10362 0.07203 0.00221 -3.10532 3.14095 1.04364 -1.04608 1.01456 -1.08275 3.11071 -1.01774 -3.11505 1.07841 0.00065 3.13831 -3.13741 0.00025 0.00187 -3.13268 3.10877 -0.02578 0.00342 3.13843 -3.13423 0.00078 -0.00468 -3.13968 3.12985 -0.00516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.006546 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018146e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 15 15 16 16 17 18 18 18 4 33 12 18 12 6 12 13 7 8 19 20 9 10 11 21 22 14 23 24 15 25 16 26 27 28 29 14 17 30 17 31 32 34 35 36 1.4686 0.9979 1.3718 1.487 1.255 1.5419 1.5703 1.4794 1.5445 1.5563 1.1074 1.1086 1.4137 1.4149 1.5435 1.1093 1.1081 1.4737 1.1091 1.1083 1.4124 1.0951 1.4124 1.0938 1.1053 1.1065 1.1063 1.2339 1.4141 1.0959 1.4141 1.0958 1.096 1.1026 1.0981 1.1024 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 12 1 1 1 6 6 12 7 7 7 8 8 19 4 4 9 5 5 5 11 11 21 5 5 5 14 14 23 6 6 15 6 6 16 7 7 7 27 27 28 2 2 3 9 9 17 10 10 17 15 15 16 2 2 2 34 34 35 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 33 18 6 12 13 12 13 13 8 19 20 19 20 20 9 10 10 11 21 22 21 22 22 14 23 24 23 24 24 15 25 25 16 26 26 27 28 29 28 29 29 3 4 4 17 30 30 17 31 31 16 32 32 34 35 36 35 36 36 107.1339 116.0404 107.863 106.4769 111.1709 110.5156 113.5298 107.0728 113.5399 109.5332 109.4257 109.103 108.1088 106.9106 121.3545 118.8904 119.7223 112.5488 109.228 109.1197 109.7045 109.739 106.3047 113.6461 109.1737 109.3272 109.3518 108.6331 106.4591 120.1307 119.561 120.3079 120.0732 119.026 120.8715 111.3915 111.1508 110.9677 107.7444 107.7904 107.6253 124.6631 112.8709 122.4482 120.2213 119.7695 120.0088 120.251 119.7145 120.0333 119.6008 120.1727 120.2254 109.9699 104.5519 109.9101 111.4504 109.5638 111.2954 -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 = 0.0|-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 A60 A61 A62 4 8 4 13 14 13 14 13 14 25 22 25 -1 -1 -2 182.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1352 179.5815 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 33 33 33 18 18 12 12 12 1 1 12 12 13 13 1 1 1 6 6 6 12 12 12 1 1 6 6 13 13 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 4 4 10 10 4 4 9 9 5 5 5 21 21 21 22 22 22 6 6 25 25 6 6 26 26 9 9 30 30 10 10 31 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 4 4 4 12 12 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 12 13 3 4 34 35 36 9 10 9 10 9 10 5 23 24 5 23 24 5 23 24 2 3 2 3 2 3 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 15 25 15 25 16 26 16 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 144.6494 26.0095 -90.2776 -0.4692 178.0225 -59.0564 -178.8129 61.6435 149.4683 -32.6209 -94.5064 83.4045 25.8138 -156.2753 -127.7472 109.243 -6.2721 -6.2697 -129.2795 115.2055 116.9295 -6.0803 -121.5953 170.1847 -11.2854 53.2987 -128.1714 -70.8148 107.7151 -179.9205 -57.816 58.0077 57.8491 179.9536 -64.2227 -59.0477 63.0568 178.8805 -63.8315 58.5283 174.6222 58.637 -179.0032 -62.9093 174.558 -63.0821 53.0117 177.698 -2.5089 -0.1957 179.5974 -177.8186 4.1329 0.1271 -177.9214 179.9533 59.7866 -59.9457 58.1186 -62.0481 178.2197 -58.326 -178.4927 61.7751 0.0312 179.8109 -179.7603 0.0194 0.1063 -179.489 178.1183 -1.4771 0.2015 179.8165 -179.5777 0.0374 -0.2702 -179.885 179.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.538107 0.000000 2.756111 2.266116 0.000000 1.436694 2.423340 2.461533 0.000000 5.564496 5.540039 7.034202 4.891503 0.000000 2.427349 3.233191 3.208026 1.524815 5.353554 0.000000 6.092457 5.334694 7.108870 5.103544 1.534421 5.297935 0.000000 4.657348 4.579139 5.989006 4.091279 1.539652 4.955233 2.550702 0.000000 3.457049 4.076205 4.541765 2.545146 4.731827 1.399834 4.523696 4.746235 0.000000 3.055523 3.837582 3.145853 2.528732 6.754321 1.404271 6.629002 6.329637 2.425275 0.000000 7.252725 6.672926 8.389879 6.285851 2.531649 6.202034 1.526241 3.906435 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6.636310 8.949479 8.817312 4.350571 4.355133 7.834349 8.915578 7.271726 2.513054 2.514310 0.000000 0.997910 3.698591 2.130232 2.003999 6.326362 3.216153 6.798973 5.147290 4.490514 3.530585 8.143433 2.338968 2.846185 3.829446 5.662724 4.936616 5.850775 4.658876 6.292480 7.226799 7.088017 6.121254 5.531407 5.258644 4.772508 3.009747 8.643344 8.894527 8.137654 6.628946 5.500151 6.912156 0.000000 5.060889 2.132281 2.729966 4.164585 6.878820 4.975185 6.428650 5.956329 5.394362 5.756525 7.742835 2.712831 4.431664 4.993940 6.461298 6.767073 7.081092 1.102600 7.421199 7.718333 6.097314 5.699316 5.609832 6.712995 5.188732 5.848556 7.717817 8.517979 8.231579 7.027575 7.523787 8.017992 4.690300 0.000000 5.693879 2.058470 3.815292 4.510146 6.962143 4.773617 6.172206 6.408412 4.805496 5.535770 7.236892 3.295740 4.839432 5.435829 5.585094 6.224980 6.248974 1.098079 7.422807 7.869229 5.924219 5.302311 6.183533 7.331936 4.619725 5.907248 6.992242 8.123636 7.674324 5.976294 7.013364 7.047532 5.610286 1.818524 0.000000 5.010200 2.131373 2.758117 4.196155 7.840477 4.569152 7.332146 7.038982 5.090582 4.965036 8.515215 2.730237 4.974436 5.842964 5.887510 5.780301 6.200225 1.102398 8.182892 8.801504 7.203930 6.419060 6.918338 7.793350 5.226467 5.025885 8.419056 9.423660 8.829875 6.546968 6.377381 7.040381 4.752850 1.801401 1.816680 0.000000 0.4476655 0.2724922 0.2184599 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= 211 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9327 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.67D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.541620895233 -806.562647203068 -0.021026307835 -806.808524625281 -0.245877422213 -806.720752710516 0.087771914765 -806.914911304075 -0.194158593559 -806.927632275761 -0.012720971687 -806.928195603729 -0.000563327968 -806.928617631401 -0.000422027671 -806.928639962979 -0.000022331578 -806.928531959997 0.000108002982 -806.928531763298 0.000000196699 -806.928532228804 -0.000000465507 -806.928532288348 -0.000000059544 -806.928532313084 -0.000000024736 -806.928532316395 -0.000000003311 -806.928532316461 -0.000000000066 -806.928532316495 -0.000000000034 -806.928532316468 0.000000000027 -806.928532316 18 8.037987957211e+02 -4.443850141260e+03 1.552269382557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95616746e-01 -2.43318915e-01 -1.07543779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 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 0.006423259 0.006259639 0.031541169 -0.016125640 -0.006132615 -0.000762275 0.062069286 0.016464264 0.016850339 0.009783778 0.006079479 -0.008164462 -0.005031574 -0.000472000 0.000563129 -0.006116129 0.003534638 -0.004879214 0.003023031 -0.000214242 -0.001043846 -0.016427093 0.015444228 0.005929441 -0.008698863 -0.000720514 -0.000273396 0.006822304 0.005825107 0.001459329 -0.000904240 -0.003643059 -0.004824729 -0.053527917 -0.019106587 -0.009224704 0.027525950 -0.011345805 -0.004264154 -0.022716235 0.008942956 -0.000723194 -0.007421651 -0.005174866 0.000068574 0.009176605 -0.002988537 0.000255378 0.003111869 -0.010585152 -0.001743665 -0.004039086 0.001213640 -0.006181048 0.001261603 0.000214921 -0.000373075 -0.001025929 0.000728806 -0.001487059 -0.000895826 0.001441463 0.000328372 -0.000204537 0.000198333 0.001116970 -0.000344846 -0.003209208 0.002158430 0.001618975 -0.002151278 -0.003184781 -0.001286421 0.002583052 -0.000100943 0.002174257 0.001491940 -0.000402886 0.000139076 -0.003163337 -0.005669036 -0.006295241 0.002531410 0.001167451 0.001970418 -0.004145379 0.005093766 -0.003327113 -0.003264514 -0.000447658 0.004207745 -0.001377828 -0.000247941 0.000978456 -0.004590070 -0.000853588 0.002746436 0.000224815 -0.002121282 0.003225988 0.005410055 -0.000679729 0.002478211 0.003660255 -0.005251718 0.005651092 0.000035989 -0.003627962 0.062069286 0.010717583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.943480884626 -806.943569707591 -0.000088822965 -806.943569276825 0.000000430766 -806.943570195730 -0.000000918904 -806.943570347699 -0.000000151970 -806.943570408077 -0.000000060377 -806.943570408584 -0.000000000507 -806.943570408812 -0.000000000228 -806.943570408820 -0.000000000007 -806.943570408829 -0.000000000009 -806.943570409 10 8.028406408814e+02 -4.411759262081e+03 1.536835626936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.826307 -18.781808 -18.762027 -10.044778 -10.003117 -9.962824 -9.923967 -9.917009 -9.913492 -9.904389 -9.903790 -9.903379 -9.902574 -9.902044 -9.900819 -9.899351 -9.893543 -9.883635 -1.031472 -0.957062 -0.931448 -0.777161 -0.740149 -0.725873 -0.688183 -0.675208 -0.670892 -0.657167 -0.623218 -0.581360 -0.545827 -0.541822 -0.527297 -0.519805 -0.487625 -0.478225 -0.459959 -0.436855 -0.432772 -0.423503 -0.410077 -0.402115 -0.396158 -0.391475 -0.387051 -0.382052 -0.379466 -0.368867 -0.359275 -0.343274 -0.324263 -0.322804 -0.320839 -0.309859 -0.303613 -0.298470 -0.294408 -0.289676 -0.284190 -0.275936 -0.263007 -0.244596 -0.228405 -0.221010 -0.220743 -0.215699 -0.065177 -0.039192 -0.031208 -0.005106 0.020094 0.028725 0.069831 0.075501 0.080544 0.095448 0.100654 0.108412 0.113398 0.125832 0.132684 0.136283 0.138813 0.141657 0.147780 0.149572 0.157077 0.161389 0.165232 0.171570 0.173867 0.179975 0.190228 0.197931 0.201970 0.205991 0.213329 0.219079 0.223087 0.224709 0.228215 0.235337 0.239777 0.249747 0.262279 0.267919 0.272912 0.275393 0.280680 0.289213 0.290066 0.296071 0.300149 0.303416 0.313494 0.330704 0.337064 0.343378 0.348062 0.355338 0.362537 0.371708 0.377928 0.382318 0.399523 0.404094 0.408268 0.415935 0.420929 0.424665 0.436008 0.442902 0.456991 0.463179 0.472424 0.475224 0.482214 0.495680 0.506649 0.522116 0.531756 0.565397 0.569191 0.580917 0.601497 0.619620 0.631445 0.637178 0.662143 0.663548 0.669400 0.692113 0.718741 0.729911 0.747497 0.776575 0.804473 0.815131 0.839524 0.842742 0.853532 0.879153 0.886568 0.909610 0.915203 0.923677 0.944354 0.951609 0.959075 0.974128 0.997620 1.016510 1.025339 1.038111 1.044969 1.049388 1.059577 1.082562 1.084898 1.095896 1.106577 1.118398 1.119024 1.137362 1.157102 1.173783 1.202532 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-0.14031 -0.21109 -0.24554 1.14281 -0.26391 -0.09873 -0.03166 1.26206 -1.06343 0.39692 0.19229 -0.47919 -0.32916 0.17263 -0.67707 -0.23931 -0.04717 0.13205 0.08253 0.05014 -0.11554 0.03929 -0.12440 -0.03444 -0.01511 0.00771 -0.06976 0.37176 0.40082 0.17999 0.00052 0.03098 0.04949 -0.16625 -0.02318 0.00015 -0.00517 0.00649 -0.00233 0.00575 -0.00547 -0.00720 0.00395 -0.00384 0.00147 0.05721 0.02035 0.01283 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85935 0.94587 0.93622 1.25351 1.09662 1.08129 0.46359 0.30479 0.37479 1.13240 0.85926 0.95439 0.88379 1.23178 1.20607 0.98081 0.43827 0.40493 0.14155 1.13254 0.85915 0.97575 0.86055 1.03929 1.05410 1.28010 0.32505 0.27953 0.44383 1.17441 0.81373 0.73871 0.63069 0.85706 0.91284 0.77147 0.06698 0.06038 0.02620 1.17433 0.81426 0.72664 0.61925 0.88749 0.87774 0.88020 0.14376 0.11463 0.10139 1.17439 0.81389 0.75299 0.42651 0.90288 0.85488 0.82795 -0.13698 -0.14012 0.10709 1.17430 0.81428 0.72451 0.60848 0.90321 0.88623 0.86341 0.15860 0.11239 0.10461 1.17425 0.81423 0.72651 0.65208 0.83916 0.90780 0.94007 0.09157 0.14395 0.19761 1.17438 0.81396 0.75262 0.56596 0.91048 0.90707 0.79557 0.20649 0.04798 0.20046 1.17438 0.81402 0.75261 0.55814 0.89251 0.91582 0.80530 0.16990 0.07991 0.22021 1.17426 0.81437 0.72467 0.68678 0.89637 0.88791 0.91645 0.18992 0.17342 0.22624 1.17465 0.81385 0.80436 0.28008 0.77044 0.82602 0.83209 0.13898 0.10552 0.06295 1.17442 0.81373 0.74144 0.29934 0.92649 0.82040 0.82719 -0.03561 0.19822 0.21304 1.17455 0.81371 0.75198 0.36327 0.94240 0.80118 0.78207 0.02165 0.18322 0.19262 1.17441 0.81413 0.75472 0.52307 0.89556 0.90826 0.80186 0.07589 0.06029 0.22469 1.17441 0.81414 0.75470 0.52681 0.90374 0.90396 0.79714 0.14829 0.01633 0.18698 1.17443 0.81416 0.75578 0.53528 0.88414 0.92262 0.79386 0.02942 0.15082 0.18045 1.17437 0.81431 0.75299 0.67993 0.94830 0.88873 0.79093 0.17843 0.14727 0.12593 0.51255 0.27804 0.51365 0.28867 0.51386 0.29357 0.51426 0.27093 0.50749 0.26214 0.50702 0.25159 0.51434 0.24739 0.51169 0.21868 0.51114 0.27117 0.51071 0.28193 0.51049 0.27619 0.51629 0.25995 0.51614 0.25846 0.51610 0.25717 0.47364 0.16025 0.50937 0.24519 0.51248 0.24718 0.50940 0.24255 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 O O O 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 -0.448393 -0.233243 -0.249888 -0.052479 -0.339699 0.416519 -0.350018 -0.487222 -0.374973 -0.382804 -0.690373 0.191065 0.021344 -0.026653 -0.232890 -0.226518 -0.240946 -0.501177 0.209415 0.197681 0.192568 0.214811 0.230374 0.241395 0.238265 0.269623 0.217699 0.207358 0.213328 0.223759 0.225399 0.226732 0.366118 0.245433 0.240340 0.248049 0.00000 -7.28181960e-01 1.72824933e-01 -1.29212426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8509 0.4393 -3.2843 3.7954 -96.5098 -100.8674 -104.4987 -5.6194 -4.6354 -2.6218 4.1155 -0.2421 -3.8734 -5.6194 -4.6354 -2.6218 6.1686 -4.0125 -29.2528 7.8758 4.4810 10.6687 15.7552 34.7162 -11.7827 -15.0136 -4081.2019 -2110.4112 -937.3177 7.2947 -79.1801 31.7779 45.7165 -127.3657 -14.8415 -1044.4398 -829.9007 -491.8699 -15.3288 -29.9355 95.1326 0 -806.9435704 2.822E-9 3.495E-5 3.0597644,-0.1800126,-2.8797518,-4.1778573,-3.4463224,-1.9492333 C01 [X(C15H18O3)] -0.728182 0.1728249 -1.2921243 @ 0.000081471 0.000034411 0.000075772 -0.000059948 -0.000009941 -0.000014068 0.000014430 0.000068618 0.000020906 -0.000157650 -0.000018451 -0.000007647 -0.000017574 -0.000007453 0.000009311 -0.000044977 -0.000009120 -0.000041336 0.000009190 -0.000013438 -0.000001176 -0.000032949 0.000010958 0.000048761 0.000020473 0.000009542 0.000028496 0.000036444 -0.000043392 0.000001782 0.000010234 0.000016526 -0.000005840 0.000109146 -0.000012200 -0.000074966 0.000152137 -0.000012900 -0.000029750 -0.000068145 0.000028599 -0.000023073 0.000024154 -0.000016739 -0.000003114 0.000000995 0.000054284 0.000016382 -0.000036681 -0.000022757 -0.000012403 -0.000024681 -0.000042401 0.000050998 0.000009640 -0.000006173 0.000008070 0.000006240 0.000012855 -0.000002545 -0.000008542 0.000007963 -0.000002062 0.000004156 0.000003688 -0.000000020 0.000010906 -0.000004535 -0.000010414 -0.000000699 -0.000007093 -0.000023101 -0.000004417 0.000003780 -0.000002342 0.000010551 0.000025871 0.000003730 0.000007838 -0.000000388 -0.000010661 -0.000022803 0.000007638 0.000007833 0.000003713 -0.000018804 0.000021108 -0.000016767 0.000003698 -0.000001367 0.000010058 -0.000002843 0.000004854 0.000009834 -0.000005027 -0.000002360 -0.000049342 -0.000055704 -0.000020448 -0.000010107 0.000023986 -0.000003225 -0.000001923 -0.000002485 -0.000006569 0.000025594 -0.000000574 0.000000482 228.1586999999999 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000271988 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20243.inp" -scrdir="/scratch/" chk=000271988-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 000271988 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 16 16 16 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 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 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 0 0 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 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| 0.000195 0.000048 0.106577 0.028924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.1394280474 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665918 0.000000 2.693706 2.327029 0.000000 1.468571 2.453996 2.481009 0.000000 5.882123 5.789247 6.769233 5.026811 0.000000 2.433781 2.913948 3.584405 1.541893 5.466374 0.000000 6.348282 5.361771 6.821912 5.204883 1.544534 5.427812 0.000000 4.880538 5.074979 5.625653 4.186046 1.556327 5.027647 2.593808 0.000000 3.709452 3.284272 4.640343 2.577680 4.934419 1.413710 4.620635 4.891046 0.000000 2.780692 3.807861 4.035975 2.547029 6.805579 1.414886 6.807297 6.349986 2.446201 0.000000 7.593098 6.578608 8.208206 6.440887 2.568373 6.384590 1.543543 3.967693 5.340917 7.682864 0.000000 2.435294 1.371806 1.254963 1.570291 5.847315 2.557408 5.779837 4.890815 3.449055 3.314230 7.097260 0.000000 2.431987 2.977089 3.347296 1.479390 3.620496 2.527320 3.961523 2.707477 2.928319 3.792268 5.301142 2.453254 0.000000 3.503230 3.832832 4.319181 2.712747 2.536483 3.632466 3.127720 1.473692 3.710777 4.941149 4.545151 3.510378 1.233893 0.000000 4.835399 4.364019 5.796456 3.872438 5.934665 2.449083 5.485267 6.129067 1.412387 2.824201 5.876963 4.652942 4.327093 5.052277 0.000000 4.165821 4.770790 5.325678 3.851909 7.560683 2.449399 7.419885 7.344865 2.823564 1.412393 8.062994 4.554273 4.952017 6.013164 2.444389 0.000000 5.023354 5.006843 6.088325 4.374905 7.189644 2.833821 6.854935 7.256016 2.450555 2.450922 7.267947 5.110672 5.172360 6.064885 1.414123 1.414120 0.000000 4.856827 1.486951 2.755160 3.832040 6.892582 4.326847 6.333738 6.130449 4.669471 5.025875 7.540342 2.425664 4.314473 5.035212 5.599937 5.900976 6.156584 0.000000 5.706506 6.067208 6.993929 4.957557 1.107373 5.185716 2.180733 2.185515 4.613514 6.428282 2.796684 6.023149 3.674521 2.783182 5.486037 7.078872 6.675964 7.314859 0.000000 6.834617 6.795638 7.700671 6.062117 1.108610 6.561181 2.180266 2.173415 6.034039 7.889355 2.804975 6.845843 4.621537 3.460456 6.994765 8.644705 8.255796 7.821732 1.780304 0.000000 6.777109 5.391552 6.858768 5.602255 2.178233 6.005919 1.109318 2.819407 5.295607 7.413502 2.183522 5.909666 4.346636 3.472132 6.233549 8.108756 7.600348 6.142855 3.093790 2.527782 0.000000 5.628296 4.423981 6.039907 4.372959 2.175946 4.456848 1.108129 2.818738 3.592126 5.830226 2.183078 4.919392 3.310401 2.785412 4.477463 6.412313 5.847821 5.467421 2.534395 3.091800 1.774474 0.000000 5.434629 5.119786 5.681181 4.681292 2.187747 5.657281 2.827087 1.109145 5.543694 7.005823 4.261131 5.055529 3.255228 2.117838 6.817008 8.050022 7.973892 5.946366 3.097854 2.517814 2.598656 3.150474 0.000000 5.027494 5.871878 6.062715 4.642487 2.189106 5.567603 3.535415 1.108289 5.589895 6.786589 4.752904 5.470188 3.232549 2.108023 6.819621 7.829320 7.849504 6.947366 2.532910 2.453674 3.799986 3.844250 1.776254 0.000000 4.075902 3.230817 4.811687 2.780674 3.984881 2.173825 3.543974 4.065130 1.095138 3.436533 4.320373 3.569589 2.578682 3.056317 2.180665 3.918682 3.444267 4.589384 3.789310 5.079176 4.207571 2.499797 4.665826 4.880848 0.000000 2.416810 4.133887 3.727842 2.720403 7.388402 2.167943 7.529768 6.736845 3.431141 1.093762 8.517809 3.339017 4.102944 5.296830 3.917520 2.185524 3.446836 5.227652 7.044406 8.444585 8.079771 6.596917 7.355846 7.057622 4.330659 0.000000 8.107310 6.621230 8.473182 6.841407 3.532233 6.671990 2.202019 4.788824 5.521038 7.942254 1.105337 7.332756 5.831122 5.208763 5.916078 8.220139 7.319569 7.449179 3.813947 3.819088 2.529887 2.531135 4.953250 5.676034 4.517219 8.835244 0.000000 8.383889 7.497815 9.020097 7.304490 2.836332 7.362179 2.199851 4.289739 6.381496 8.674564 1.106486 7.965180 6.060313 5.154251 6.947912 9.097570 8.327247 8.414464 3.158017 2.620211 2.552043 3.110212 4.481065 4.925974 5.357484 9.469748 1.786499 0.000000 7.477625 6.826716 8.406769 6.401578 2.834686 6.152954 2.197380 4.288264 5.045823 7.355987 1.106282 7.252655 5.358793 4.714194 5.414747 7.611910 6.752516 7.927209 2.610049 3.172259 3.109103 2.547345 4.822537 4.960240 4.141386 8.230119 1.786857 1.785904 0.000000 5.807207 5.010273 6.678581 4.751082 5.928423 3.440123 5.294140 6.381901 2.175505 3.920074 5.411155 5.484087 4.966835 5.495866 1.095887 3.438812 2.179644 6.166952 5.474643 6.926696 6.070795 4.346840 7.049237 7.134655 2.509171 5.013311 5.325272 6.483700 4.893254 0.000000 4.795560 5.632700 5.941742 4.721047 8.610837 3.440294 8.509656 8.357086 3.919367 2.174879 9.135436 5.335658 5.913810 7.007101 3.438920 1.095840 2.179865 6.649536 8.095359 9.687073 9.201912 7.507166 9.070630 8.785168 5.014465 2.516954 9.288258 10.166419 8.649967 4.346643 0.000000 6.083351 5.983210 7.124129 5.470809 8.025967 3.929783 7.620081 8.217663 3.443851 3.444472 7.860006 6.164944 6.239580 7.085488 2.181466 2.182028 1.095965 7.046208 7.462688 9.063966 8.393762 6.636309 8.949479 8.817312 4.350571 4.355133 7.834349 8.915578 7.271725 2.513055 2.514309 0.000000 0.997910 3.698591 2.130232 2.004000 6.326362 3.216152 6.798973 5.147289 4.490514 3.530585 8.143433 2.338969 2.846185 3.829446 5.662725 4.936616 5.850775 4.658876 6.292480 7.226799 7.088017 6.121253 5.531407 5.258644 4.772507 3.009747 8.643345 8.894527 8.137654 6.628946 5.500150 6.912155 0.000000 5.060889 2.132281 2.729966 4.164585 6.878821 4.975185 6.428650 5.956329 5.394362 5.756525 7.742834 2.712832 4.431663 4.993939 6.461299 6.767073 7.081092 1.102600 7.421199 7.718333 6.097314 5.699316 5.609832 6.712995 5.188732 5.848556 7.717817 8.517979 8.231579 7.027576 7.523787 8.017992 4.690300 0.000000 5.693879 2.058470 3.815292 4.510146 6.962143 4.773617 6.172207 6.408413 4.805496 5.535771 7.236892 3.295740 4.839432 5.435830 5.585095 6.224980 6.248974 1.098079 7.422807 7.869229 5.924219 5.302311 6.183533 7.331937 4.619725 5.907249 6.992243 8.123636 7.674324 5.976294 7.013363 7.047532 5.610286 1.818524 0.000000 5.010200 2.131374 2.758117 4.196155 7.840477 4.569152 7.332146 7.038982 5.090582 4.965036 8.515215 2.730237 4.974435 5.842964 5.887510 5.780302 6.200225 1.102398 8.182892 8.801504 7.203930 6.419060 6.918338 7.793350 5.226467 5.025886 8.419057 9.423660 8.829875 6.546968 6.377381 7.040380 4.752850 1.801402 1.816679 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,7,5,8,17,15,16,14,9,10,13,6,12,4,3,1,2/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.2,13.3,14.3,16.1/rA:36OOO1CCC3CCC3C3CC3C2C2C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s6;s6;s7;s2s3s4;s4;s8s13;s9;s10;s15s16;s2;s5;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;s16;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4476655 0.2724922 0.2184599 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= 10440 NPrTT= 53082 LenC2= 9327 LenP2D= 29858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.67D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.567167922275 -806.532751696246 0.034416226029 -806.788958182683 -0.256206486437 -806.718683316951 0.070274865732 -806.916836161672 -0.198152844721 -806.941986247338 -0.025150085666 -806.942694290704 -0.000708043366 -806.943544386711 -0.000850096008 -806.943578456976 -0.000034070265 -806.943549360313 0.000029096663 -806.943548700976 0.000000659337 -806.943549898199 -0.000001197223 -806.943550030201 -0.000000132001 -806.943550103300 -0.000000073099 -806.943550109965 -0.000000006665 -806.943550110627 -0.000000000662 -806.943550110711 -0.000000000084 -806.943550110750 -0.000000000039 -806.943550111 18 8.028407181064e+02 -4.411759323084e+03 1.536835626820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754395. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.18D+02 6.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.51D+02 3.19D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 7.23D-01 8.44D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 2.51D-04 1.24D-03. 65 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.43D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.65D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 8.85D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.803 8.329 173.856 -8.363 14.254 131.947 356.718 8.595 299.441 -34.878 44.091 219.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2390.900S 2018-03-15T05:37:57.000+01:00 -18.82631 -18.78181 -18.76204 -10.04478 -10.00312 -9.96282 -9.92396 -9.91702 -9.91348 -9.90437 -9.90380 -9.90338 -9.90258 -9.90205 -9.90081 -9.89936 -9.89354 -9.88363 -1.03147 -0.95706 -0.93145 -0.77717 -0.74014 -0.72587 -0.68818 -0.67521 -0.67090 -0.65716 -0.62322 -0.58136 -0.54583 -0.54182 -0.52729 -0.51980 -0.48763 -0.47823 -0.45997 -0.43685 -0.43277 -0.42350 -0.41008 -0.40211 -0.39616 -0.39147 -0.38705 -0.38205 -0.37947 -0.36887 -0.35927 -0.34327 -0.32426 -0.32281 -0.32084 -0.30986 -0.30361 -0.29847 -0.29441 -0.28968 -0.28419 -0.27593 -0.26301 -0.24460 -0.22840 -0.22101 -0.22074 -0.21571 -0.06518 -0.03920 -0.03121 -0.00510 0.02010 0.02873 0.06982 0.07549 0.08055 0.09544 0.10065 0.10841 0.11341 0.12584 0.13269 0.13628 0.13882 0.14165 0.14778 0.14957 0.15709 0.16139 0.16523 0.17156 0.17387 0.17998 0.19023 0.19793 0.20197 0.20598 0.21333 0.21908 0.22308 0.22471 0.22822 0.23532 0.23978 0.24974 0.26225 0.26791 0.27292 0.27538 0.28067 0.28920 0.29005 0.29608 0.30015 0.30343 0.31347 0.33072 0.33706 0.34338 0.34806 0.35533 0.36253 0.37171 0.37792 0.38232 0.39951 0.40408 0.40825 0.41594 0.42093 0.42464 0.43602 0.44291 0.45697 0.46313 0.47242 0.47516 0.48219 0.49568 0.50666 0.52214 0.53176 0.56545 0.56921 0.58092 0.60152 0.61964 0.63145 0.63719 0.66214 0.66356 0.66936 0.69211 0.71876 0.72992 0.74755 0.77659 0.80446 0.81513 0.83952 0.84275 0.85353 0.87916 0.88658 0.90961 0.91521 0.92368 0.94434 0.95161 0.95907 0.97414 0.99762 1.01653 1.02533 1.03812 1.04497 1.04938 1.05956 1.08255 1.08490 1.09589 1.10658 1.11841 1.11904 1.13737 1.15710 1.17377 1.20254 1.22258 1.26727 1.30149 1.32445 1.35858 1.40083 1.43613 1.50698 1.64627 1.71880 1.81139 22.30075 22.41562 22.46696 22.49402 22.52635 22.56250 22.56858 22.60650 22.64203 22.65236 22.66351 22.69680 22.70120 22.78732 22.88131 41.49122 41.52075 41.57646 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 O O O 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 -0.448360 -0.233228 -0.249825 -0.052732 -0.339617 0.416660 -0.350017 -0.487189 -0.375064 -0.382967 -0.690328 0.190938 0.021654 -0.026775 -0.232854 -0.226522 -0.240950 -0.501168 0.209378 0.197646 0.192546 0.214784 0.230360 0.241377 0.238318 0.269730 0.217694 0.207345 0.213315 0.223752 0.225405 0.226748 0.366121 0.245443 0.240339 0.248043 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 O O O C C C C C C C C C C C C C C C -0.082239 -0.233228 -0.249825 -0.052732 0.067407 0.416660 0.057312 -0.015452 -0.136746 -0.113237 -0.051974 0.190938 0.021654 -0.026775 -0.009102 -0.001117 -0.014202 0.232656 0.00000 -7.95266460e-01 -1.51934185e-01 1.25445665e+00 2.00802787e+02 8.32932829e+00 1.73856280e+02 -8.36272320e+00 1.42541022e+01 1.31946831e+02 -11.6386 0.0007 0.0009 0.0010 1.5648 4.8850 11.8377 25.4905 31.9157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0473 25.0363 31.8470 44.6397 48.3356 64.1768 73.4478 87.0153 92.5663 143.6319 165.1996 186.0287 221.9110 231.0658 245.9805 256.6945 288.3703 296.2869 314.7378 348.6992 384.0003 402.6381 408.4907 422.6851 426.0345 499.7508 549.2901 587.7287 616.2831 630.2131 693.7272 701.4197 724.5081 742.7295 772.8265 809.3283 830.6589 855.1137 873.5493 899.5959 923.8926 927.9838 937.0003 979.4645 990.2238 991.1462 997.9230 1000.8117 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