Gaussian 09 GINC-KIMIK2124 CBGUSER 000073915 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15182.inp" -scrdir="/scratch/" chk=000073915.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073915 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 16 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 11 14 9 10 11 7 9 10 17 8 18 19 11 20 21 12 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3672 1.4311 1.3633 1.431 1.2308 1.2237 1.2243 1.5401 1.5286 1.5227 1.0998 1.5303 1.0976 1.0983 1.5078 1.0953 1.0956 1.5088 1.0927 1.0924 1.0936 1.5139 1.0957 1.0957 1.5138 1.0957 1.0957 1.0936 1.0949 1.095 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 7 9 9 10 6 6 6 8 8 18 7 7 7 11 11 20 3 3 6 1 1 4 2 2 5 9 9 9 22 22 23 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 10 17 10 17 17 8 18 19 18 19 19 11 20 21 20 21 21 6 12 12 4 6 6 5 8 8 22 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.6813 115.5406 110.9717 112.4355 108.1962 114.9058 105.377 104.2609 115.6523 109.6091 108.6167 108.8601 108.123 105.49 113.8576 109.6387 109.5774 107.2454 107.6457 108.7348 122.6963 120.4424 116.8378 125.2423 109.5359 125.1962 126.172 110.19 123.628 109.6166 109.7698 109.6566 110.2767 108.6548 108.8447 109.0066 109.467 109.4449 109.7522 109.7399 109.4157 109.0056 109.4656 109.4638 109.7539 109.7512 109.3864 110.9636 110.5935 110.6 108.8561 108.8477 106.866 110.9554 110.6082 110.6019 108.8359 108.8527 106.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 14 14 11 11 11 9 9 9 10 10 10 17 17 17 7 7 10 10 17 17 7 7 9 9 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 3 3 3 6 6 6 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 6 15 25 26 5 8 16 27 28 8 18 19 8 18 19 8 18 19 3 12 3 12 3 12 1 4 1 4 1 4 11 20 21 11 20 21 11 20 21 2 5 2 5 2 5 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.0043 178.228 179.9979 -59.9447 59.9687 0.0041 -178.8744 179.9985 59.9404 -59.9478 -60.5634 175.9479 61.1652 69.6921 -53.7966 -168.5793 -175.7091 60.8022 -53.9805 91.1929 -87.0472 -37.7535 144.0064 -151.9188 29.8411 59.0554 -122.7112 -172.7286 5.5048 -57.915 120.3183 -178.8905 60.9771 -58.2885 -55.0097 -175.1421 65.5923 59.1171 -61.0153 179.7191 -176.7307 4.3566 -55.2594 125.8279 61.5906 -117.3221 121.6662 -117.0649 2.4639 -60.0516 61.2172 -179.254 -179.974 -59.0642 59.1223 60.1448 -178.9454 -60.7589 -60.1272 60.7827 178.9692 -179.9965 -59.1077 59.0978 -60.1165 60.7723 178.9777 60.1274 -178.9838 -60.7783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7725 LenP2D= 24699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00075 0.00131 0.00156 0.00191 0.00346 0.00575 0.00582 0.00626 0.01222 0.02225 0.02363 0.02792 0.03370 0.03767 0.03949 0.04238 0.04566 0.04703 0.05023 0.05138 0.05506 0.05540 0.05549 0.05653 0.05683 0.05704 0.05806 0.05811 0.06365 0.06912 0.07231 0.08232 0.09363 0.10888 0.11375 0.12396 0.12697 0.13528 0.13549 0.15219 0.15501 0.15857 0.15941 0.15971 0.16006 0.16032 0.16048 0.16176 0.16750 0.18625 0.20070 0.21118 0.21857 0.22157 0.23081 0.23335 0.25293 0.25477 0.25596 0.26147 0.27268 0.29377 0.30074 0.30810 0.31122 0.31282 0.31642 0.31989 0.33084 0.33754 0.33945 0.34022 0.34094 0.34140 0.34158 0.34196 0.34241 0.34250 0.34254 0.34324 0.34381 0.34391 0.34460 0.34503 0.34634 0.34849 0.35167 0.36847 0.39160 0.41714 0.51981 0.53554 0.86238 0.90043 0.93411 RFO step: Lambda=-2.93501093D-09. 1 2 0.00116549 0.00000069 0.00000028 0.00000005 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 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 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 2.63399 2.83495 2.63868 2.82783 2.37565 2.37228 2.37087 2.94262 2.93181 2.88021 2.09717 2.91511 2.08750 2.08714 2.87088 2.08388 2.09425 2.86947 2.09163 2.08961 2.08010 2.88082 2.08819 2.08768 2.88214 2.08870 2.08827 2.08851 2.08467 2.08504 2.08894 2.08513 2.08503 2.02919 2.02630 1.96653 1.93678 1.87288 1.97028 1.84719 1.86202 1.99548 1.90684 1.87065 1.91293 1.90202 1.87163 1.94540 1.94308 1.93729 1.90211 1.87763 1.85487 2.09937 2.13009 2.05307 2.14860 1.93304 2.20094 2.14401 1.93144 2.20757 1.90025 1.94541 1.92182 1.86715 1.90312 1.92474 1.86330 1.88654 1.88644 1.96820 1.96793 1.88817 1.86242 1.89098 1.88970 1.96595 1.96601 1.88612 1.91463 1.93590 1.93866 1.89051 1.89041 1.89246 1.91693 1.93607 1.93527 1.89178 1.89182 1.89078 0.03409 -3.07239 3.09364 -1.06769 0.97216 0.01737 -3.10602 -3.13704 1.02502 -1.01654 -1.10819 3.02426 1.00172 1.12059 -1.03014 -3.05268 -3.13453 0.99792 -1.02461 -0.33508 2.84437 -2.54610 0.63335 1.70656 -1.39717 1.72268 -1.38252 -2.33377 0.84423 -0.31208 2.86592 -2.91424 1.24102 -0.82152 -0.76679 -2.89472 1.32592 1.27649 -0.85144 -2.91398 -2.80834 0.35227 -0.65689 2.50372 1.34724 -1.77534 1.82517 -2.40238 -0.26045 -1.35499 0.70064 2.84258 -3.13673 -1.04896 1.05706 1.07716 -3.11826 -1.01223 -1.06771 1.02006 3.12609 3.13908 -1.05316 1.04859 -1.07122 1.01973 3.12148 1.06773 -3.12451 -1.02275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00005 -0.00004 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00010 -0.00002 0.00002 -0.00005 0.00005 -0.00004 0.00000 -0.00004 0.00001 0.00007 -0.00001 0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00011 -0.00010 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00013 -0.00089 -0.00096 -0.00097 -0.00001 0.00005 -0.00041 -0.00043 -0.00043 0.00023 0.00024 0.00027 0.00026 0.00027 0.00030 0.00036 0.00037 0.00040 -0.00047 -0.00049 -0.00055 -0.00057 -0.00058 -0.00060 0.00169 0.00153 0.00166 0.00149 0.00164 0.00147 0.00022 0.00022 0.00023 0.00020 0.00020 0.00021 0.00024 0.00024 0.00025 -0.00001 0.00005 0.00001 0.00007 0.00003 0.00009 0.00053 0.00048 0.00045 0.00054 0.00050 0.00047 -0.00019 -0.00018 -0.00018 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00006 -0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 2.63395 2.83495 2.63866 2.82782 2.37565 2.37233 2.37088 2.94266 2.93182 2.88014 2.09718 2.91511 2.08749 2.08714 2.87084 2.08388 2.09425 2.86944 2.09164 2.08962 2.08008 2.88081 2.08819 2.08767 2.88213 2.08870 2.08827 2.08851 2.08467 2.08504 2.08894 2.08513 2.08503 2.02919 2.02632 1.96643 1.93688 1.87286 1.97029 1.84713 1.86206 1.99544 1.90684 1.87061 1.91295 1.90209 1.87163 1.94544 1.94308 1.93723 1.90209 1.87764 1.85489 2.09932 2.13012 2.05310 2.14859 1.93316 2.20084 2.14402 1.93145 2.20755 1.90029 1.94536 1.92183 1.86711 1.90315 1.92474 1.86332 1.88649 1.88648 1.96816 1.96797 1.88817 1.86242 1.89100 1.88969 1.96595 1.96600 1.88611 1.91463 1.93592 1.93867 1.89050 1.89040 1.89244 1.91694 1.93607 1.93527 1.89179 1.89181 1.89078 0.03412 -3.07252 3.09275 -1.06865 0.97119 0.01736 -3.10598 -3.13745 1.02459 -1.01697 -1.10796 3.02450 1.00200 1.12085 -1.02987 -3.05238 -3.13417 0.99829 -1.02421 -0.33556 2.84387 -2.54664 0.63279 1.70598 -1.39777 1.72437 -1.38099 -2.33211 0.84572 -0.31044 2.86739 -2.91402 1.24123 -0.82130 -0.76659 -2.89453 1.32613 1.27674 -0.85120 -2.91373 -2.80835 0.35232 -0.65688 2.50379 1.34727 -1.77525 1.82570 -2.40190 -0.25999 -1.35445 0.70114 2.84305 -3.13692 -1.04914 1.05688 1.07704 -3.11837 -1.01234 -1.06782 1.01996 3.12598 3.13902 -1.05321 1.04854 -1.07125 1.01970 3.12145 1.06769 -3.12454 -1.02280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004571 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 11 14 9 10 11 7 9 10 17 8 18 19 11 20 21 12 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3938 1.5002 1.3963 1.4964 1.2571 1.2554 1.2546 1.5572 1.5514 1.5241 1.1098 1.5426 1.1047 1.1045 1.5192 1.1027 1.1082 1.5185 1.1068 1.1058 1.1007 1.5245 1.105 1.1048 1.5252 1.1053 1.1051 1.1052 1.1032 1.1034 1.1054 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 7 9 9 10 6 6 6 8 8 18 7 7 7 11 11 20 3 3 6 1 1 4 2 2 5 9 9 9 22 22 23 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 10 17 10 17 17 8 18 19 18 19 19 11 20 21 20 21 21 6 12 12 4 6 6 5 8 8 22 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.2638 116.0985 112.6737 110.9696 107.3079 112.8885 105.8359 106.6857 114.3326 109.2539 107.1804 109.603 108.9774 107.2367 111.463 111.3302 110.9988 108.9829 107.5801 106.276 120.2852 122.0454 117.6323 123.1057 110.7553 126.1048 122.8429 110.6634 126.4843 108.8761 111.4635 110.1123 106.9799 109.0409 110.2795 106.7592 108.0907 108.0853 112.7696 112.7542 108.184 106.7086 108.3453 108.2717 112.6404 112.6443 108.0668 109.7001 110.9189 111.0773 108.318 108.3125 108.4297 109.832 110.9287 110.8828 108.3912 108.3932 108.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 14 14 11 11 11 9 9 9 10 10 10 17 17 17 7 7 10 10 17 17 7 7 9 9 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 3 3 3 6 6 6 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 6 15 25 26 5 8 16 27 28 8 18 19 8 18 19 8 18 19 3 12 3 12 3 12 1 4 1 4 1 4 11 20 21 11 20 21 11 20 21 2 5 2 5 2 5 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 1.9533 -176.0351 177.2528 -61.1739 55.7008 0.9952 -177.962 -179.739 58.729 -58.2434 -63.4946 173.2772 57.3945 64.2053 -59.0229 -174.9055 -179.5953 57.1765 -58.7061 -19.1989 162.9702 -145.8806 36.2885 97.7788 -80.0521 98.7021 -79.2123 -133.715 48.3706 -17.8806 164.2049 -166.9736 71.1051 -47.0698 -43.9341 -165.8554 75.9697 73.1376 -48.7838 -166.9586 -160.9059 20.1837 -37.6369 143.4526 77.191 -101.7194 104.5746 -137.6463 -14.9225 -77.6352 40.1439 162.8677 -179.7215 -60.1012 60.5652 61.7167 -178.663 -57.9966 -61.1752 58.4451 179.1115 179.8559 -60.3415 60.08 -61.3766 58.426 178.8475 61.1764 -179.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760757 0.000000 4.284304 5.217841 0.000000 2.301640 5.883373 2.808152 0.000000 5.048772 2.308202 5.580350 5.963897 0.000000 2.362264 4.954464 2.425739 2.442123 4.365480 0.000000 2.897090 3.730615 3.276595 3.534580 2.831852 1.540057 0.000000 3.718894 2.356053 3.306110 3.835693 2.411831 2.598865 1.530298 0.000000 3.743024 5.267225 1.230817 2.899842 5.104040 1.528609 2.528546 3.092798 0.000000 1.367230 5.418822 2.958697 1.223685 5.081286 1.522702 2.545652 3.207018 2.572104 0.000000 4.784188 1.363321 4.731299 5.255391 1.224296 3.941470 2.545925 1.507789 4.486393 4.559923 0.000000 4.854444 6.155058 2.381824 4.275915 5.725077 2.587562 3.362116 4.128832 1.508768 3.854452 5.304283 0.000000 1.431098 6.630416 5.263751 2.709129 6.117200 3.695358 4.244198 4.820073 4.932013 2.369228 5.810624 6.120449 0.000000 6.929583 1.430971 6.621925 7.256099 2.719788 6.253780 4.907512 3.684643 6.621637 6.736990 2.364013 7.399641 7.749857 0.000000 2.398151 7.286040 6.613522 4.198726 6.446976 4.743088 5.007655 5.676469 6.136892 3.664420 6.392778 7.199657 1.513902 8.223652 0.000000 8.010004 2.397952 7.307698 8.032521 4.208870 7.334184 6.125143 4.738950 7.529768 7.704523 3.659486 8.365762 8.713063 1.513804 9.275947 0.000000 2.530531 5.835499 3.211131 3.075211 4.888088 1.099810 2.153878 3.514406 2.106614 2.086452 4.698206 2.591773 3.873485 7.056301 4.729311 8.232188 0.000000 2.539654 4.023591 4.245993 3.868767 2.697197 2.170470 1.097557 2.152283 3.475609 2.743832 2.749982 4.276527 3.815646 5.033358 4.284098 6.347478 2.485443 0.000000 3.817632 3.999820 3.664262 4.455788 2.792182 2.158238 1.098305 2.143290 2.762319 3.470721 2.769961 3.090472 5.215424 5.033562 5.879545 6.317967 2.426362 1.747794 0.000000 4.442314 2.551455 2.740600 4.048429 3.111988 2.860357 2.160578 1.095284 2.767951 3.635770 2.110040 3.706311 5.553577 3.917276 6.561177 4.764318 3.818385 3.058588 2.475468 0.000000 3.360473 2.606586 3.431810 3.311742 3.073491 2.839205 2.160064 1.095645 3.449712 2.887387 2.115517 4.732132 4.209109 3.948022 5.140770 4.821831 3.840263 2.516106 3.053468 1.780720 0.000000 4.825052 7.030928 3.094884 4.418181 6.380077 2.846234 3.855550 4.876229 2.139467 3.960933 6.073497 1.092691 6.037106 8.272328 7.044439 9.307716 2.445793 4.590982 3.617340 4.618247 5.404842 0.000000 5.150449 5.767850 3.071627 4.941913 5.114420 2.857183 3.130335 3.921342 2.141183 4.321013 4.851308 1.092393 6.516611 6.890697 7.454637 7.940302 2.821033 4.019308 2.524029 3.536227 4.729616 1.792937 0.000000 5.765259 6.609958 2.500860 4.836534 6.464143 3.509771 4.263995 4.772298 2.140664 4.641560 5.932255 1.093615 6.959813 7.853770 8.130425 8.678122 3.634613 5.249859 3.994046 4.134582 5.345990 1.776073 1.777941 0.000000 2.072102 7.494740 5.368549 2.683632 7.041322 4.031517 4.896707 5.554253 5.081898 2.648871 6.683375 6.200040 1.095654 8.683516 2.147903 9.610426 4.086118 4.609502 5.817909 6.156217 4.969673 5.981443 6.745102 6.972573 0.000000 2.071871 6.240742 5.264642 2.683642 6.076979 4.050915 4.456086 4.676185 5.160066 2.648735 5.620320 6.499927 1.095711 7.348054 2.147790 8.166184 4.486757 4.110309 5.515684 5.385580 3.863352 6.572571 6.904719 7.255703 1.788630 0.000000 6.817996 2.072007 7.174658 7.427378 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2.773530 3.468410 2.876316 4.266382 5.547289 5.129598 6.377569 6.292639 2.444272 1.778529 0.000000 4.897301 2.501305 2.635230 3.673187 3.268004 2.967867 2.198455 1.102740 2.957203 3.674265 2.148000 4.206634 5.945751 3.968945 7.180429 4.714297 3.927535 3.093100 2.456725 0.000000 3.850749 2.778108 3.707195 2.480370 3.053884 2.783383 2.198422 1.108229 3.393570 2.729501 2.133820 4.383589 4.592078 4.141400 5.881195 5.042819 3.805603 2.639899 3.090591 1.768961 0.000000 3.939529 6.503774 3.043647 2.687838 6.802882 3.018165 4.265647 4.428346 2.149022 2.892917 5.940520 1.106844 4.701205 7.992725 5.987726 8.624646 3.631445 5.060980 4.770998 4.204866 4.116112 0.000000 3.466935 7.357028 3.244049 3.392987 7.137872 2.787323 4.304954 5.039454 2.181103 2.929679 6.517483 1.105773 4.444122 8.809010 5.386932 9.651197 2.810708 4.943126 4.645909 4.998959 4.944571 1.778397 0.000000 4.971200 7.213549 2.578631 4.251982 7.462951 3.538225 4.746401 5.157130 2.160281 4.062131 6.637888 1.100740 6.002129 8.693326 7.088173 9.317412 3.829083 5.655837 4.853279 4.725772 5.204874 1.797689 1.810553 0.000000 2.121596 7.672798 6.182939 2.724573 7.023232 4.146115 5.168291 5.651524 4.962963 2.729793 6.728813 4.648742 1.105020 8.869040 2.202045 9.859307 4.300700 5.063503 6.111533 6.260706 4.964769 4.279515 4.132385 5.677122 0.000000 2.121328 6.609888 6.323482 2.674449 5.765356 4.080120 4.571202 4.888835 5.250457 2.690181 5.643224 5.423962 1.104754 7.627047 2.201649 8.698501 4.374205 4.196074 5.613320 5.720696 4.161441 5.070592 5.138292 6.519323 1.789828 0.000000 7.464865 2.121817 7.069067 6.591055 2.702115 6.560645 5.199003 4.098557 7.255228 6.737236 2.711432 8.495898 8.002570 1.105291 8.945909 2.201279 7.316258 5.067880 5.520126 4.521785 4.264453 8.314823 9.095800 9.176705 8.649160 7.251796 0.000000 7.894372 2.120698 6.585288 7.152692 2.682423 6.530042 5.048544 4.117177 7.044639 7.097437 2.706668 8.426444 8.714337 1.105065 9.635556 2.201153 7.191440 5.073578 5.000877 4.291259 4.698456 8.439936 9.086645 8.961976 9.372657 8.139509 1.788973 0.000000 3.400354 9.003331 8.138322 4.890754 7.809264 5.799683 6.499895 7.177205 6.967016 4.587541 7.907004 6.894854 2.163640 9.953981 1.105193 11.123323 5.642998 5.974317 7.390008 8.018836 6.597202 6.713600 6.237171 7.931899 2.553493 2.549673 9.513629 10.353808 0.000000 2.678885 8.036542 7.296171 4.652652 6.525975 4.867824 5.327522 6.210870 6.241601 3.986852 6.804696 6.516180 2.177580 8.922707 1.103159 10.222370 4.562215 4.630835 6.109251 7.132497 5.858837 6.551016 5.917896 7.564136 3.114972 2.550096 8.514399 9.168183 1.790190 0.000000 2.685217 8.936075 7.181821 4.685621 7.665028 4.930309 5.854535 6.833059 6.008703 4.019327 7.734020 5.892835 2.179721 10.009601 1.103355 11.230972 4.499682 5.435544 6.577170 7.578360 6.458958 5.964973 5.075476 6.857883 2.550239 3.116252 9.735938 10.283610 1.790287 1.789958 0.000000 9.653418 3.398095 8.247804 8.446161 4.884111 8.392711 7.070879 5.796572 8.720665 8.724736 4.587414 9.926853 10.259142 2.166108 11.326170 1.105418 9.226350 7.204801 7.181483 5.768253 6.042834 9.714701 10.710332 10.404062 10.781517 9.529235 2.552320 2.550981 11.905414 10.969871 12.077721 0.000000 8.643922 2.678581 7.338587 7.138972 4.668167 7.460127 6.343879 4.887634 7.692300 7.611486 4.003609 8.736477 9.154097 2.178504 10.356421 1.103403 8.414037 6.606004 6.647036 4.792458 4.886667 8.378521 9.551538 9.230256 9.543114 8.410063 2.549476 3.114820 10.889610 10.152448 11.112930 1.791396 0.000000 9.015318 2.675685 6.871046 7.658157 4.655639 7.430813 6.218982 4.900911 7.491298 7.929754 3.998587 8.666160 9.780442 2.177885 10.955824 1.103349 8.303428 6.608531 6.220388 4.572883 5.267359 8.499894 9.540121 9.013934 10.201268 9.184688 3.114509 2.549754 11.629071 10.705031 11.593795 1.791374 1.789073 0.000000 0.6696801 0.2329344 0.1927202 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7628 LenP2D= 24343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -804.623290716221 -804.760665210581 -0.137374494360 -804.875458679038 -0.114793468457 -804.187313264077 0.688145414961 -805.027561875089 -0.840248611012 -805.076344085887 -0.048782210798 -805.079995256951 -0.003651171064 -805.080593382527 -0.000598125577 -805.080635133467 -0.000041750940 -805.080639500509 -0.000004367041 -805.080785189046 -0.000145688537 -805.080785349960 -0.000000160914 -805.080785318073 0.000000031888 -805.080785432796 -0.000000114723 -805.080785439405 -0.000000006609 -805.080785439696 -0.000000000291 -805.080785439773 -0.000000000077 -805.080785439809 -0.000000000036 -805.080785440 18 8.023659509938e+02 -4.146990823779e+03 1.407989513214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82509560e-01 6.25456671e-01 -9.38203833e-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 8 8 8 8 8 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 0.009120897 -0.000785822 -0.022415657 -0.007701213 -0.008392064 0.017368680 0.010858262 -0.005807887 0.037108969 -0.015569453 0.002625740 0.034927884 0.016128997 0.016405211 -0.040004237 -0.007309301 -0.001437354 -0.005979324 0.010548422 0.003901164 -0.012171191 -0.007008023 -0.005476131 0.004131042 -0.004505981 0.004412125 -0.014006797 0.017775283 -0.024160675 -0.015541240 -0.034379243 -0.012870306 0.018433317 -0.001698765 -0.001494060 0.001724138 -0.013867573 0.025585098 0.012211857 0.030240428 0.009727751 -0.003356496 0.003811932 -0.001420931 -0.008565774 -0.004030333 -0.003649124 0.007454580 0.000718337 0.002970527 -0.009178165 -0.003076878 0.003082354 -0.001802865 0.001177025 -0.003005013 -0.005112584 -0.000140415 -0.003495506 0.009256705 -0.000513781 -0.000048802 0.009305998 -0.005594031 -0.000260604 -0.008270064 0.003003504 0.000053489 -0.009869300 0.001208887 -0.003794613 0.002745931 -0.004440537 -0.003856685 0.005696963 0.001131159 -0.001668731 0.007931784 -0.001143642 0.005320672 -0.006106366 0.000694253 -0.000832578 -0.008014707 -0.003031268 0.004132488 0.003876289 0.005575425 0.003598013 -0.000672889 -0.004755124 -0.000293890 -0.004582885 0.005613525 0.002383511 -0.002323294 -0.000974518 0.004534244 0.004614718 0.002133742 -0.005981612 0.001184981 0.040004237 0.011272509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.105348777133 -805.105364474586 -0.000015697453 -805.105364491375 -0.000000016789 -805.105364520087 -0.000000028713 -805.105364570634 -0.000000050547 -805.105364571568 -0.000000000934 -805.105364571665 -0.000000000097 -805.105364571720 -0.000000000055 -805.105364572 8 8.013389674469e+02 -4.114498552245e+03 1.392549124037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 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 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 -18.817940 -18.797729 -18.773406 -18.768539 -18.753691 -10.040956 -10.021444 -10.005121 -9.966406 -9.951758 -9.938031 -9.909544 -9.905634 -9.905214 -9.903920 -9.892194 -1.019057 -0.999253 -0.965619 -0.941498 -0.921698 -0.755491 -0.716497 -0.705406 -0.690481 -0.661959 -0.601864 -0.582131 -0.553437 -0.529392 -0.499910 -0.485014 -0.459094 -0.448983 -0.447530 -0.434933 -0.426136 -0.411849 -0.406527 -0.397973 -0.394347 -0.385052 -0.376397 -0.365677 -0.361821 -0.357230 -0.351741 -0.349552 -0.342740 -0.331190 -0.324784 -0.322805 -0.316290 -0.310438 -0.309408 -0.298820 -0.293179 -0.268456 -0.250211 -0.237938 -0.220759 -0.212995 -0.078016 -0.060865 -0.037810 0.041309 0.059140 0.073048 0.084815 0.091811 0.100459 0.102557 0.107352 0.117536 0.129768 0.133234 0.143099 0.145959 0.151963 0.153501 0.155462 0.163778 0.165167 0.167596 0.176993 0.178767 0.182631 0.184123 0.189741 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29.116674 29.116744 29.117207 15.956359 15.957359 15.957234 15.959725 15.959800 15.955020 15.957633 15.954340 15.955090 15.956538 15.956606 2.482894 2.484834 2.641173 2.814474 2.812920 1.511486 1.522776 1.544890 1.473230 1.502350 1.605242 1.573566 1.488099 1.684858 1.687907 1.637481 1.477823 1.317148 1.227977 1.173307 1.456922 1.665753 1.656321 1.319158 1.688848 1.547467 1.652497 1.499193 1.322922 1.385150 1.332995 1.352734 1.538993 1.391041 1.481607 1.359656 1.480987 1.728148 1.836747 1.437919 2.117259 2.238564 2.257191 2.391045 2.428011 2.330403 2.071314 2.283247 2.269787 2.143190 2.180516 1.350642 1.141865 1.220493 1.170862 1.187066 1.143688 1.170835 1.333410 1.514280 1.301450 1.294006 1.453611 1.227329 1.190058 1.166907 1.229029 1.217291 1.444162 1.216970 1.241109 1.377401 1.207335 1.260861 1.758094 1.566589 1.733041 1.860735 1.559338 1.204007 1.581140 1.233258 1.381171 1.455143 1.415323 1.466914 1.574604 1.450923 1.608184 1.634891 1.703946 1.733603 1.758692 1.536332 2.037260 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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 -18.81794 -18.79773 -18.77341 -18.76854 -18.75369 -10.04096 -10.02144 -10.00512 -9.96641 -9.95176 -9.93803 -9.90954 -9.90563 -9.90521 -9.90392 -9.89219 -1.01906 -0.99925 -0.96562 -0.94150 -0.92170 -0.75549 -0.71650 -0.70541 -0.69048 -0.66196 -0.60186 -0.58213 -0.55344 -0.52939 -0.49991 -0.48501 -0.45909 -0.44898 -0.44753 -0.43493 -0.42614 -0.41185 -0.40653 -0.39797 -0.39435 -0.38505 -0.37640 -0.36568 -0.36182 -0.35723 -0.35174 -0.34955 -0.34274 -0.33119 -0.32478 -0.32281 -0.31629 -0.31044 -0.30941 -0.29882 -0.29318 -0.26846 -0.25021 -0.23794 -0.22076 -0.21300 -0.07802 -0.06087 -0.03781 0.04131 0.05914 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1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85922 0.95445 0.89863 1.14251 1.07924 1.18518 0.34357 0.27041 0.39535 1.13243 0.85924 0.95378 0.89789 1.00467 1.21150 1.19305 0.18641 0.42812 0.39614 1.13255 0.85912 0.97846 0.86655 1.12736 1.23037 1.00658 0.29347 0.34742 0.35910 1.13253 0.85913 0.97472 0.86137 1.12978 1.19513 1.05185 0.41090 0.42590 0.20768 1.13253 0.85917 0.97577 0.85589 1.27843 1.03895 1.06008 0.44072 0.29598 0.31397 1.17427 0.81395 0.72268 0.66522 0.89817 0.85582 0.89788 0.09179 0.05914 0.12674 1.17428 0.81422 0.72318 0.65025 0.82313 0.94623 0.89171 0.03823 0.20884 0.14122 1.17419 0.81415 0.72122 0.67751 0.86261 0.93228 0.90650 0.09888 0.20648 0.14365 1.17472 0.81388 0.79714 0.35307 0.85073 0.88146 0.69026 0.01758 0.06815 0.12972 1.17465 0.81385 0.80449 0.27130 0.76201 0.79927 0.86888 0.12788 0.09784 0.04688 1.17468 0.81394 0.80754 0.25362 0.85655 0.79873 0.76704 0.05190 0.12094 0.10786 1.17418 0.81428 0.72570 0.72931 0.88184 0.94060 0.92243 0.16198 0.22723 0.20612 1.17445 0.81422 0.75117 0.60224 0.90056 0.81011 0.86262 0.13222 0.08556 0.09265 1.17444 0.81423 0.75049 0.59936 0.71993 0.89991 0.95438 0.04369 0.13712 0.13142 1.17421 0.81437 0.72607 0.68350 0.91493 0.90470 0.90265 0.19579 0.18019 0.17402 1.17422 0.81436 0.72618 0.68195 0.90086 0.92182 0.89754 0.17568 0.20715 0.17305 0.50367 0.22200 0.50917 0.24083 0.50978 0.23994 0.50563 0.21280 0.50309 0.22312 0.49846 0.23118 0.50567 0.25931 0.50528 0.24052 0.51299 0.25878 0.51254 0.25380 0.51325 0.26153 0.51306 0.25912 0.50680 0.27855 0.50828 0.25725 0.50868 0.26173 0.50742 0.28307 0.50874 0.26116 0.50862 0.25985 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 O O O O O 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 -0.260993 -0.263228 -0.200983 -0.248976 -0.251487 -0.305668 -0.411299 -0.537463 0.223300 0.232947 0.247192 -0.783660 -0.225794 -0.224970 -0.670419 -0.672815 0.274327 0.250001 0.250275 0.281576 0.273792 0.270359 0.235021 0.254203 0.228229 0.233666 0.225214 0.227824 0.214647 0.234464 0.229588 0.209513 0.230093 0.231528 0.00000 -1.02257183e+00 6.78277482e-01 2.47901239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5991 1.7240 0.6301 3.1819 -72.1474 -98.1896 -100.6514 -1.2779 6.6910 2.3722 18.1821 -7.8601 -10.3219 -1.2779 6.6910 2.3722 -6.1359 24.2923 44.9196 -57.8401 16.1660 36.8073 -19.6798 -9.4760 35.5439 9.0158 -4583.7436 -1692.9391 -555.9556 61.6264 -187.7568 34.6357 -41.8848 -247.7459 -0.7311 -1057.0826 -1003.5747 -381.9327 52.8893 -73.2595 16.0248 0 -805.1053646 9.773E-9 4.774E-6 13.5179324,-5.8438263,-7.6741061,-0.9500708,4.974572,1.7636595 C01 [X(C11H18O5)] -1.0225718 0.6782775 0.2479012 @ -0.000001134 -0.000007569 0.000005285 0.000002858 0.000000018 -0.000002298 0.000000775 0.000004370 0.000000084 0.000004296 -0.000002243 0.000012905 -0.000003266 0.000003326 0.000002064 -0.000005972 0.000002703 0.000020717 0.000009148 0.000001437 -0.000006772 -0.000000179 0.000003603 -0.000001485 -0.000000433 -0.000002569 -0.000002627 -0.000004186 0.000003645 -0.000027839 -0.000000992 -0.000010624 0.000002205 0.000006431 -0.000004378 0.000002539 0.000002486 0.000004939 -0.000005272 -0.000003865 0.000001089 0.000006054 0.000004597 -0.000003686 0.000004486 -0.000000343 0.000003618 0.000001502 0.000001519 -0.000002916 -0.000004078 -0.000000740 -0.000003571 0.000000957 0.000000002 -0.000001363 -0.000000066 0.000003042 0.000001008 0.000001236 -0.000001834 0.000001164 0.000000384 -0.000002378 0.000002219 -0.000000291 -0.000000968 0.000000393 -0.000000294 0.000001152 0.000001938 -0.000000692 -0.000001104 -0.000000374 -0.000002897 -0.000003013 -0.000000504 -0.000001454 0.000000882 0.000001613 -0.000000656 0.000000730 -0.000000503 0.000002463 -0.000001867 -0.000000647 -0.000003046 -0.000002309 -0.000000433 -0.000003105 -0.000001414 -0.000000863 -0.000004777 -0.000000141 0.000001091 0.000001926 -0.000000792 0.000002390 0.000000834 -0.000000987 0.000001681 0.000002008 212.1146999999999 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000073915 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7856.inp" -scrdir="/scratch/" chk=000073915-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 000073915 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 16 16 16 16 16 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 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 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 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 (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| 0.000199 0.000054 0.108400 0.029602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.354587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.5050570962 196 456 196 62 62 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 34 34 34 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 0 212.1146999999999 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392183 0.000000 4.758491 5.077932 0.000000 2.330268 5.254344 4.066999 0.000000 5.401863 2.328940 5.278196 5.158474 0.000000 2.402401 4.997499 2.440199 2.480700 4.389475 0.000000 3.319487 3.735057 2.838476 3.248038 2.892571 1.557167 0.000000 4.191948 2.398923 3.186986 3.243864 2.479649 2.604592 1.542611 0.000000 3.631646 5.393476 1.257142 3.060546 5.344267 1.551446 2.587334 3.165077 0.000000 1.393848 5.398377 3.659573 1.255360 4.844554 1.524144 2.538995 3.123788 2.563083 0.000000 5.240645 1.396327 4.479315 4.505128 1.254610 3.927977 2.530341 1.519203 4.618718 4.391028 0.000000 3.896374 6.638203 2.431424 3.215520 6.717342 2.626388 3.965728 4.440714 1.518456 2.974919 5.949017 0.000000 1.500189 7.170679 6.074145 2.759329 6.248647 3.796761 4.595679 5.189843 4.910208 2.458448 6.116927 4.923009 0.000000 7.585472 1.496422 6.480950 6.594534 2.750435 6.343954 4.966214 3.788983 6.838304 6.718183 2.455079 8.118473 8.281325 0.000000 2.427644 8.299353 7.172284 4.246920 7.041144 4.810462 5.538925 6.351048 6.020910 3.724791 7.136357 6.048280 1.524463 9.303064 0.000000 8.740994 2.424403 7.208636 7.444366 4.239977 7.406858 6.147466 4.806665 7.670702 7.746206 3.723977 8.848201 9.385229 1.525162 10.514761 0.000000 2.377380 5.863653 2.970452 3.301996 4.918925 1.109775 2.164395 3.527303 2.139688 2.127421 4.684268 2.999917 3.874601 7.128321 4.575375 8.281314 0.000000 3.127752 4.024866 3.904446 3.578402 2.551557 2.186201 1.104655 2.177920 3.528455 2.769611 2.656928 4.791692 4.292148 5.042481 5.029207 6.378916 2.466166 0.000000 4.173440 3.989688 2.616881 4.239302 3.140993 2.158850 1.104466 2.169702 2.773530 3.468410 2.876317 4.266383 5.547289 5.129598 6.377569 6.292640 2.444272 1.778528 0.000000 4.897301 2.501305 2.635230 3.673187 3.268003 2.967868 2.198456 1.102740 2.957204 3.674265 2.148000 4.206635 5.945751 3.968945 7.180429 4.714297 3.927535 3.093100 2.456725 0.000000 3.850749 2.778108 3.707195 2.480370 3.053884 2.783383 2.198422 1.108229 3.393570 2.729501 2.133820 4.383589 4.592077 4.141401 5.881195 5.042820 3.805603 2.639899 3.090591 1.768961 0.000000 3.939530 6.503774 3.043647 2.687838 6.802882 3.018165 4.265647 4.428345 2.149021 2.892917 5.940520 1.106844 4.701206 7.992725 5.987726 8.624646 3.631446 5.060980 4.770998 4.204865 4.116111 0.000000 3.466935 7.357028 3.244049 3.392988 7.137872 2.787322 4.304953 5.039454 2.181103 2.929679 6.517483 1.105773 4.444122 8.809010 5.386932 9.651197 2.810708 4.943126 4.645909 4.998960 4.944571 1.778397 0.000000 4.971200 7.213548 2.578631 4.251982 7.462951 3.538225 4.746401 5.157129 2.160280 4.062131 6.637888 1.100739 6.002129 8.693326 7.088172 9.317412 3.829083 5.655837 4.853279 4.725772 5.204873 1.797688 1.810553 0.000000 2.121595 7.672798 6.182939 2.724574 7.023232 4.146115 5.168290 5.651524 4.962962 2.729792 6.728813 4.648742 1.105021 8.869040 2.202044 9.859307 4.300700 5.063503 6.111533 6.260706 4.964769 4.279515 4.132385 5.677122 0.000000 2.121328 6.609888 6.323482 2.674449 5.765357 4.080120 4.571202 4.888834 5.250456 2.690180 5.643223 5.423962 1.104754 7.627047 2.201649 8.698501 4.374205 4.196074 5.613319 5.720696 4.161440 5.070593 5.138292 6.519322 1.789828 0.000000 7.464865 2.121817 7.069067 6.591055 2.702115 6.560645 5.199003 4.098558 7.255227 6.737236 2.711432 8.495898 8.002570 1.105291 8.945909 2.201280 7.316258 5.067880 5.520126 4.521785 4.264453 8.314822 9.095800 9.176705 8.649159 7.251796 0.000000 7.894372 2.120698 6.585288 7.152692 2.682422 6.530043 5.048544 4.117177 7.044639 7.097438 2.706668 8.426444 8.714337 1.105066 9.635556 2.201154 7.191440 5.073577 5.000877 4.291259 4.698457 8.439936 9.086645 8.961976 9.372657 8.139509 1.788973 0.000000 3.400353 9.003331 8.138322 4.890754 7.809265 5.799683 6.499895 7.177205 6.967015 4.587540 7.907003 6.894854 2.163640 9.953981 1.105193 11.123323 5.642997 5.974318 7.390008 8.018836 6.597201 6.713600 6.237170 7.931899 2.553493 2.549673 9.513629 10.353808 0.000000 2.678884 8.036542 7.296171 4.652652 6.525975 4.867825 5.327522 6.210869 6.241600 3.986851 6.804696 6.516180 2.177580 8.922707 1.103159 10.222370 4.562215 4.630835 6.109250 7.132497 5.858836 6.551016 5.917896 7.564136 3.114972 2.550096 8.514399 9.168182 1.790190 0.000000 2.685216 8.936075 7.181821 4.685621 7.665028 4.930308 5.854534 6.833058 6.008702 4.019325 7.734019 5.892834 2.179720 10.009601 1.103355 11.230972 4.499682 5.435543 6.577169 7.578360 6.458957 5.964972 5.075475 6.857882 2.550238 3.116252 9.735938 10.283610 1.790287 1.789958 0.000000 9.653418 3.398095 8.247804 8.446160 4.884110 8.392711 7.070879 5.796572 8.720664 8.724736 4.587414 9.926852 10.259141 2.166107 11.326170 1.105417 9.226350 7.204801 7.181483 5.768252 6.042834 9.714700 10.710331 10.404061 10.781516 9.529234 2.552320 2.550981 11.905414 10.969871 12.077721 0.000000 8.643922 2.678581 7.338587 7.138971 4.668167 7.460127 6.343879 4.887634 7.692299 7.611486 4.003608 8.736477 9.154096 2.178503 10.356421 1.103403 8.414036 6.606004 6.647036 4.792457 4.886667 8.378520 9.551538 9.230255 9.543114 8.410063 2.549476 3.114820 10.889609 10.152448 11.112929 1.791396 0.000000 9.015319 2.675685 6.871047 7.658157 4.655639 7.430814 6.218982 4.900912 7.491298 7.929754 3.998587 8.666161 9.780442 2.177885 10.955824 1.103349 8.303428 6.608531 6.220388 4.572883 5.267360 8.499894 9.540121 9.013934 10.201268 9.184688 3.114509 2.549754 11.629071 10.705032 11.593795 1.791374 1.789073 0.000000 C11H18O5 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 0 212.1146999999999 AuxInfo=1/0/N:16,15,12,14,13,7,8,9,6,11,10,3,5,4,2,1/CRV:8.3,10.3,11.3,12.1,13.1,14.1/rA:34OOO1O1O1CCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s3s6;s1s4s6;s2s5s8;s9;s1;s2;s13;s14;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6696801 0.2329344 0.1927202 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= 8778 NPrTT= 44346 LenC2= 7628 LenP2D= 24343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -804.664212475591 -804.789360071801 -0.125147596211 -804.890184301270 -0.100824229468 -804.215944539291 0.674239761979 -805.057186655730 -0.841242116439 -805.100871650958 -0.043684995228 -805.104826800990 -0.003955150032 -805.105112796042 -0.000285995052 -805.105156587892 -0.000043791850 -805.105161727851 -0.000005139959 -805.105344798754 -0.000183070902 -805.105344875422 -0.000000076669 -805.105344927561 -0.000000052138 -805.105344966623 -0.000000039063 -805.105344983202 -0.000000016578 -805.105344983389 -0.000000000188 -805.105344983452 -0.000000000063 -805.105344983456 -0.000000000003 -805.105344983 18 8.013389998933e+02 -4.114498499375e+03 1.392549097402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203074. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 1.48D+02 3.46D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 9.51D+01 2.97D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 1.74D-01 3.66D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 7.23D-05 6.87D-04. 56 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 4.93D-09 6.10D-06. 3 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 3.50D-13 4.54D-08. 2 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 1.57D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.860 -8.774 131.578 -1.246 4.610 112.897 225.350 -28.322 210.827 -6.896 17.078 218.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688S Tue Jun 6 22:11:11 2017 -18.81794 -18.79773 -18.77343 -18.76854 -18.75368 -10.04097 -10.02144 -10.00511 -9.96641 -9.95176 -9.93803 -9.90954 -9.90564 -9.90521 -9.90392 -9.89220 -1.01906 -0.99925 -0.96562 -0.94151 -0.92169 -0.75549 -0.71650 -0.70541 -0.69048 -0.66196 -0.60186 -0.58213 -0.55344 -0.52939 -0.49991 -0.48502 -0.45909 -0.44898 -0.44753 -0.43493 -0.42614 -0.41185 -0.40652 -0.39797 -0.39434 -0.38505 -0.37640 -0.36568 -0.36182 -0.35723 -0.35174 -0.34955 -0.34274 -0.33119 -0.32479 -0.32281 -0.31629 -0.31044 -0.30941 -0.29882 -0.29318 -0.26846 -0.25021 -0.23795 -0.22075 -0.21299 -0.07802 -0.06088 -0.03780 0.04131 0.05914 0.07304 0.08482 0.09181 0.10046 0.10257 0.10735 0.11753 0.12977 0.13323 0.14308 0.14596 0.15196 0.15350 0.15546 0.16378 0.16516 0.16759 0.17701 0.17877 0.18262 0.18413 0.18974 0.19085 0.20037 0.20183 0.20592 0.21537 0.22548 0.24098 0.25500 0.25956 0.26168 0.26368 0.26788 0.27359 0.27863 0.27983 0.28476 0.29464 0.30345 0.31106 0.31518 0.33278 0.35118 0.35342 0.37701 0.38636 0.39771 0.40844 0.41493 0.42259 0.42655 0.44469 0.45388 0.46332 0.48336 0.48897 0.49910 0.50767 0.52124 0.52974 0.53793 0.56640 0.59946 0.62310 0.66004 0.68667 0.71266 0.73892 0.75527 0.76371 0.76941 0.78381 0.82559 0.82876 0.83920 0.84722 0.86255 0.86968 0.88331 0.89239 0.91389 0.92729 0.93547 0.93995 0.95399 0.99114 1.01057 1.02193 1.03309 1.05380 1.06768 1.07156 1.07446 1.07792 1.08211 1.08799 1.10778 1.11580 1.13908 1.16437 1.24745 1.25284 1.26045 1.26429 1.30305 1.37249 1.47731 1.64993 1.67276 1.69988 1.73913 1.76673 22.35717 22.42306 22.47724 22.48184 22.49457 22.58789 22.60876 22.61679 22.61988 22.65520 22.68341 41.50028 41.51178 41.53217 41.55059 41.56314 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 O O O O O 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 -0.260998 -0.263238 -0.201037 -0.248860 -0.251542 -0.305384 -0.411429 -0.537461 0.223364 0.232579 0.247341 -0.783671 -0.225719 -0.225057 -0.670417 -0.672836 0.274266 0.250002 0.250300 0.281531 0.273843 0.270369 0.235029 0.254218 0.228234 0.233642 0.225243 0.227839 0.214645 0.234464 0.229584 0.209521 0.230099 0.231538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C C C C C C C -0.260998 -0.263238 -0.201037 -0.248860 -0.251542 -0.031118 0.088873 0.017912 0.223364 0.232579 0.247341 -0.024055 0.236157 0.228025 0.008276 -0.001679 0.00000 1.01228666e+00 -6.55375940e-01 3.36307985e-01 1.61860203e+02 -8.77377633e+00 1.31578074e+02 -1.24555849e+00 4.60953929e+00 1.12897294e+02 -7.9963 -0.0007 0.0005 0.0007 0.5386 6.2727 7.8235 18.2040 29.7460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1036 17.9611 29.7374 38.9417 48.7982 57.5500 71.7526 97.8985 107.4332 123.1335 143.6942 150.6857 170.9508 198.5132 227.9978 242.7600 255.0815 264.1369 290.0446 330.6556 346.8062 385.1419 424.3952 439.9466 471.0071 559.7539 597.0564 673.4155 695.7582 746.1028 754.0351 791.2192 797.2266 799.6040 814.2237 818.8164 908.2933 921.2952 954.5927 977.2995 1019.4881 1023.5766 1033.3099 1050.0674 1094.6634 1111.8074 1113.1957 1123.4197 1134.2997 1134.9827 1137.9396 1177.8636 1193.4020 1229.0698 1248.3332 1248.8721 1273.7417 1301.5109 1322.4655 1352.9271 1358.2195 1370.2829 1377.3156 1400.3257 1400.5753 1446.4825 1450.3616 1452.5476 1461.4981 1463.4752 1463.9819 1473.1555 1474.1102 1486.0450 1487.0083 1621.1045 1633.3194 1636.4071 2983.3336 2989.9823 2995.4846 2996.4378 2997.2453 3008.5695 3012.4427 3021.1284 3066.8973 3068.8880 3069.0424 3071.7250 3089.4764 3092.0354 3094.1378 3107.5174 3109.7908 3123.6649 3.5901 4.3695 3.9909 3.7308 3.1252 3.0329 4.7576 2.9753 3.2351 3.7235 1.1353 2.2004 2.6668 3.4507 3.3550 1.5711 1.3780 2.1965 4.0831 4.4550 3.9136 4.2759 3.5932 3.9178 3.3342 2.9063 4.1198 4.7123 4.7310 2.7059 4.9990 2.0470 1.1089 1.1134 3.5496 3.1911 3.0255 4.6830 2.3055 1.8098 2.2178 2.2789 2.3865 2.3152 3.8000 2.3590 2.2586 2.6126 1.7681 1.4803 2.1100 1.4528 1.5347 2.1585 1.1424 1.1370 1.3497 1.4606 1.3815 1.3597 1.4478 1.2430 1.5851 1.2624 1.2717 1.0721 1.0575 1.0792 1.0904 1.0402 1.0401 1.0644 1.0608 1.0657 1.0682 9.3853 9.1122 8.9337 1.0390 1.0773 1.0359 1.0661 1.0360 1.0581 1.0581 1.0608 1.1067 1.0963 1.0964 1.1067 1.1001 1.0985 1.0986 1.1025 1.1027 1.1004 0.0001 0.0008 0.0021 0.0033 0.0044 0.0059 0.0144 0.0168 0.0220 0.0333 0.0138 0.0294 0.0459 0.0801 0.1028 0.0546 0.0528 0.0903 0.2024 0.2870 0.2773 0.3737 0.3813 0.4468 0.4358 0.5365 0.8653 1.2591 1.3493 0.8875 1.6746 0.7550 0.4152 0.4194 1.3865 1.2606 1.4706 2.3419 1.2378 1.0185 1.3581 1.4067 1.5013 1.5041 2.6828 1.7181 1.6490 1.9427 1.3403 1.1235 1.6098 1.1875 1.2878 1.9212 1.0489 1.0448 1.2902 1.4577 1.4235 1.4663 1.5736 1.3752 1.7717 1.4585 1.4698 1.3216 1.3106 1.3416 1.3723 1.3126 1.3134 1.3610 1.3581 1.3866 1.3916 14.5319 14.3224 14.0950 5.4483 5.6745 5.4767 5.6397 5.4836 5.6429 5.6576 5.7046 6.1328 6.0833 6.0845 6.1523 6.1868 6.1879 6.1967 6.2725 6.2833 6.3259 0.6259 1.5510 0.2361 3.6702 1.6992 0.7995 3.1026 0.3351 0.7922 0.5798 0.4782 5.4287 6.2100 10.5120 10.0136 0.6035 3.4397 0.6339 2.4363 13.6781 6.9969 2.2534 7.6142 17.9663 2.7815 3.9286 2.9725 0.5496 2.7288 21.8968 7.2925 5.1458 3.6562 2.7503 3.6816 1.4326 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