Gaussian 09 GINC-KIMIK2131 CBGUSER 000022629 EM64L-G09RevD.01 30-Apr-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 204.13729999999993 0 1 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4166.inp" -scrdir="/scratch/" chk=000022629.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 000022629 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 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 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 R34 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 8 10 10 12 34 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 28 29 11 12 13 14 15 30 16 31 16 32 33 1.421 1.3619 1.2212 1.363 0.9726 1.5313 1.5279 1.0971 1.0973 1.5292 1.0971 1.0973 1.523 1.0971 1.097 1.5213 1.0962 1.096 1.0964 1.0963 1.0945 1.0945 1.0947 1.4848 1.3805 1.3813 1.3949 1.395 1.086 1.3949 1.0867 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 1 6 6 25 7 7 7 27 27 28 1 1 2 10 10 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 34 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 2 11 11 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 116.0786 109.061 113.4319 108.9267 109.0268 109.2899 109.1982 106.7506 113.4244 109.1534 108.828 109.1854 109.3029 106.7293 111.5164 110.1728 110.2155 109.5108 109.3666 105.8997 111.3598 109.7866 109.7856 109.1244 109.4264 107.2649 108.8643 109.3929 109.4486 110.0049 110.0152 109.1001 110.2361 110.9876 111.0268 108.0917 108.0658 108.3269 125.955 110.7847 123.2602 119.8732 118.091 122.0358 121.8934 119.1228 118.9838 118.9771 122.6362 118.3802 120.0065 120.7975 119.196 119.9951 120.0232 119.9814 120.0018 120.008 119.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 8 8 34 34 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 2 2 10 10 13 13 10 10 12 12 3 3 11 11 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 25 26 2 11 11 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 3 14 3 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 179.9954 59.7608 -59.7241 0.0022 -179.9393 -179.9732 -0.043 -178.9819 -57.003 59.1246 59.0646 -178.9565 -62.8289 -57.0735 64.9053 -178.967 -178.6597 59.5169 -56.9898 -56.9087 -178.7322 64.7612 59.5275 -62.296 -178.8027 -177.0311 -56.0636 61.622 61.0079 -178.0246 -60.3391 -55.4027 65.5648 -176.7496 -179.3604 -59.5047 60.7095 -57.1549 62.7009 -177.0849 58.4792 178.335 -61.4508 -179.863 -60.1337 60.4149 58.7827 178.512 -60.9395 -58.3068 61.4225 -178.029 149.8869 -30.0552 -30.0565 150.0015 -0.0147 -179.9451 179.9249 -0.0054 179.9429 -0.9987 0.0022 179.0606 -179.9279 0.0653 0.0044 179.9976 0.002 179.7896 -179.0968 0.6909 -0.0004 -179.9554 -179.9937 0.0513 -0.0029 179.9521 -179.7906 0.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 7268 LenP2D= 23320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00223 0.00353 0.00374 0.00437 0.00465 0.00484 0.01846 0.02107 0.02153 0.02157 0.02159 0.02166 0.02184 0.02205 0.02226 0.02258 0.02318 0.03475 0.03513 0.03547 0.03687 0.04817 0.04830 0.04851 0.04903 0.05327 0.05379 0.05539 0.05603 0.06148 0.08184 0.08382 0.08414 0.08432 0.10832 0.12063 0.12239 0.12266 0.12281 0.13624 0.15403 0.15954 0.15999 0.16002 0.16010 0.16021 0.16036 0.16195 0.20544 0.20762 0.21904 0.21924 0.21961 0.22169 0.22380 0.22900 0.23733 0.24880 0.25385 0.28259 0.29348 0.29541 0.29823 0.30049 0.30609 0.31857 0.32899 0.33987 0.33995 0.34009 0.34013 0.34013 0.34069 0.34086 0.34119 0.34203 0.34260 0.34287 0.34298 0.34787 0.35239 0.35261 0.35365 0.35925 0.40496 0.42624 0.43621 0.46230 0.46998 0.49577 0.49922 0.51228 0.52927 0.55455 0.91281 RFO step: Lambda=-5.76767405D-09. 1 2 0.00128589 0.00000078 0.00000040 0.00000000 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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.81397 2.66896 2.36771 2.63751 1.87382 2.92003 2.92321 2.09766 2.09766 2.92101 2.09772 2.09775 2.88924 2.09238 2.09253 2.91769 2.09611 2.09609 2.09038 2.09093 2.08913 2.09095 2.09096 2.81921 2.70049 2.68982 2.68243 2.65894 2.06456 2.65967 2.07541 2.67466 2.06796 2.07014 2.01097 1.92310 1.96956 1.90572 1.90577 1.91173 1.91224 1.85530 1.97521 1.90825 1.90885 1.90663 1.90631 1.85471 1.94860 1.91757 1.91661 1.90539 1.90701 1.86679 1.97112 1.90536 1.90550 1.91146 1.91230 1.85445 1.87199 1.89619 1.89553 1.95812 1.95829 1.88213 1.94615 1.93746 1.93700 1.88123 1.88120 1.87800 2.12246 1.93255 2.22817 2.12882 2.09503 2.05932 2.08204 2.10425 2.09688 2.12686 2.05138 2.10494 2.10483 2.08353 2.09482 2.08416 2.09768 2.10135 2.09432 2.08740 2.10146 3.11745 0.99719 -1.04564 -0.00783 3.12943 -3.13561 -0.00002 3.13541 -1.01829 1.00589 1.00505 3.13454 -1.12447 -1.01671 1.11277 3.13695 3.13170 1.01512 -1.03352 -1.02450 -3.14108 1.09346 1.00429 -1.11229 3.12225 3.14020 -1.01218 1.00821 1.00981 3.14062 -1.12218 -1.01205 1.11876 3.13914 3.13287 -1.06942 1.05270 -1.02668 1.05421 -3.10685 1.00935 3.09024 -1.07082 3.14081 -1.04447 1.04326 1.01343 3.11133 -1.08413 -1.01421 1.08370 -3.11176 3.06557 -0.08313 -0.08069 3.05379 -0.01586 3.13171 3.13270 -0.00292 -3.13075 0.00959 0.00401 -3.13883 -3.13569 0.00541 -0.00015 3.14095 -0.00198 3.13930 3.14091 -0.00100 0.00226 -3.14005 -3.13883 0.00204 -0.00122 3.14110 3.14068 -0.00018 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 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0.00003 0.00007 2.81400 2.66904 2.36769 2.63748 1.87382 2.92005 2.92320 2.09766 2.09766 2.92101 2.09772 2.09775 2.88927 2.09238 2.09253 2.91772 2.09611 2.09609 2.09037 2.09093 2.08914 2.09095 2.09096 2.81922 2.70047 2.68984 2.68250 2.65892 2.06456 2.65963 2.07542 2.67470 2.06796 2.07015 2.01101 1.92310 1.96952 1.90571 1.90578 1.91174 1.91227 1.85530 1.97525 1.90823 1.90883 1.90664 1.90631 1.85471 1.94865 1.91760 1.91659 1.90534 1.90701 1.86678 1.97109 1.90537 1.90551 1.91145 1.91230 1.85446 1.87195 1.89624 1.89552 1.95809 1.95829 1.88216 1.94616 1.93745 1.93697 1.88125 1.88121 1.87802 2.12248 1.93250 2.22819 2.12878 2.09506 2.05933 2.08207 2.10425 2.09685 2.12687 2.05136 2.10496 2.10486 2.08348 2.09485 2.08415 2.09769 2.10135 2.09431 2.08742 2.10145 3.11691 0.99667 -1.04622 -0.00785 3.12934 -3.13541 0.00021 3.13520 -1.01848 1.00568 1.00485 3.13436 -1.12466 -1.01691 1.11259 3.13676 3.13161 1.01505 -1.03359 -1.02462 -3.14118 1.09337 1.00419 -1.11237 3.12218 3.14016 -1.01224 1.00818 1.00976 3.14055 -1.12222 -1.01210 1.11869 3.13910 3.13306 -1.06922 1.05292 -1.02647 1.05443 -3.10661 1.00952 3.09043 -1.07062 3.14063 -1.04463 1.04308 1.01326 3.11118 -1.08429 -1.01439 1.08353 -3.11193 3.06435 -0.08440 -0.08198 3.05246 -0.01585 3.13169 3.13276 -0.00289 -3.13072 0.00966 0.00400 -3.13880 -3.13576 0.00534 -0.00019 3.14091 -0.00198 3.13926 3.14086 -0.00108 0.00229 -3.14006 -3.13880 0.00203 -0.00122 3.14113 3.14072 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.006653 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244707e-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 R34 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 8 10 10 12 34 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 28 29 11 12 13 14 15 30 16 31 16 32 33 1.4891 1.4124 1.2529 1.3957 0.9916 1.5452 1.5469 1.11 1.11 1.5457 1.1101 1.1101 1.5289 1.1072 1.1073 1.544 1.1092 1.1092 1.1062 1.1065 1.1055 1.1065 1.1065 1.4919 1.429 1.4234 1.4195 1.4071 1.0925 1.4074 1.0983 1.4154 1.0943 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 1 6 6 25 7 7 7 27 27 28 1 1 2 10 10 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 34 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 2 11 11 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 115.2203 110.1852 112.8476 109.1899 109.1926 109.5338 109.5635 106.3009 113.1714 109.3344 109.369 109.242 109.2237 106.2669 111.6468 109.8687 109.8137 109.171 109.2634 106.959 112.937 109.1689 109.1769 109.5184 109.5665 106.2519 107.2574 108.6439 108.6057 112.1919 112.2018 107.8382 111.5064 111.0084 110.9821 107.7868 107.7848 107.6016 121.6078 110.7269 127.6647 121.9722 120.0364 117.9902 119.2918 120.5649 120.1424 121.86 117.5355 120.6044 120.5981 119.3777 120.0242 119.4134 120.1879 120.3987 119.9956 119.5993 120.405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 8 8 34 34 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 2 2 10 10 13 13 10 10 12 12 3 3 11 11 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 25 26 2 11 11 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 3 14 3 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 178.617 57.135 -59.911 -0.4486 179.3028 -179.6571 -0.001 179.6458 -58.3435 57.6335 57.585 179.5957 -64.4273 -58.2534 63.7573 179.7342 179.4333 58.1622 -59.2164 -58.6996 -179.9707 62.6507 57.5414 -63.7297 178.8917 179.92 -57.9934 57.7662 57.8577 179.9442 -64.2962 -57.9864 64.1002 179.8598 179.5004 -61.2734 60.3153 -58.8244 60.4018 -178.0095 57.8315 177.0577 -61.3536 179.9552 -59.8435 59.7743 58.0651 178.2663 -62.1158 -58.1098 62.0915 -178.2907 175.644 -4.7632 -4.6234 174.9694 -0.9087 179.4337 179.4905 -0.1671 -179.3789 0.5493 0.2299 -179.8419 -179.6616 0.3098 -0.0084 179.963 -0.1133 179.8689 179.9607 -0.0572 0.1297 -179.9118 -179.8414 0.117 -0.0699 179.972 179.948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301961 0.000000 4.086217 2.717152 0.000000 3.757218 5.153160 7.495731 0.000000 4.952543 6.601736 8.842919 1.531274 0.000000 2.395436 4.215616 6.352112 1.527876 2.557329 0.000000 6.280891 7.675464 10.026215 2.558349 1.529229 3.925888 0.000000 1.420987 2.718865 5.028070 2.522051 3.902149 1.522979 5.080249 0.000000 7.471540 9.051163 11.334305 3.899374 2.519467 5.076418 1.521336 6.386605 0.000000 1.361917 1.221153 2.843202 4.877393 6.192922 3.661958 7.434862 2.361254 8.703581 0.000000 2.344088 2.384286 2.398319 6.097981 7.277648 4.723657 8.624661 3.662964 9.793761 1.484833 0.000000 3.569896 2.904761 1.363017 7.259868 8.493608 5.944383 9.799597 4.783559 11.010864 2.480422 1.380509 0.000000 2.697578 3.542694 3.667191 6.278438 7.251114 4.796098 8.693275 4.094525 9.712181 2.458489 1.381283 2.415936 0.000000 4.690073 4.277733 2.377840 8.429270 9.569345 7.033472 10.939771 6.006402 12.075601 3.755825 2.391170 1.394883 2.789552 0.000000 4.065841 4.734282 4.152740 7.600522 8.485992 6.094140 9.961037 5.473695 10.904604 3.741553 2.391835 2.789833 1.394977 2.415856 0.000000 4.887748 5.028583 3.653471 8.578063 9.565935 7.097238 11.012397 6.294121 12.027259 4.246111 2.761396 2.416075 2.415867 1.394869 1.394696 0.000000 4.044723 5.126601 7.672662 1.097089 2.153652 2.155338 2.788197 2.733982 4.176342 5.015945 6.315419 7.482840 6.536809 8.694275 7.894926 8.874586 0.000000 4.050153 5.151362 7.406892 1.097253 2.155061 2.154282 2.774384 2.753408 4.199092 5.028885 6.319141 7.347040 6.692949 8.575055 8.021861 8.872234 1.761093 0.000000 5.072870 6.880816 8.887578 2.156539 1.097051 2.775032 2.155155 4.195001 2.762306 6.359061 7.326768 8.501905 7.255077 9.509208 8.413144 9.469626 3.057912 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AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327977 0.000000 4.290519 2.756022 0.000000 3.825815 5.178445 7.798231 0.000000 5.006190 6.631324 9.165312 1.545216 0.000000 2.430189 4.217954 6.627835 1.546896 2.576197 0.000000 6.361521 7.727721 10.374058 2.580046 1.545731 3.960777 0.000000 1.489091 2.718004 5.260732 2.544674 3.929765 1.528919 5.124708 0.000000 7.581554 9.135983 11.720573 3.958810 2.575523 5.151700 1.543973 6.468012 0.000000 1.412350 1.252938 2.902323 4.985928 6.294196 3.737491 7.563333 2.450388 8.862368 0.000000 2.389938 2.465730 2.437587 6.210813 7.378789 4.808767 8.751271 3.761725 9.950789 1.491862 0.000000 3.736517 3.023488 1.395710 7.507302 8.741312 6.165548 10.072887 4.993190 11.316607 2.554516 1.429038 0.000000 2.707723 3.709121 3.721462 6.358694 7.291643 4.837193 8.767191 4.194737 9.805645 2.525379 1.423392 2.444886 0.000000 4.852643 4.436958 2.444967 8.676984 9.811740 7.254700 11.208377 6.222509 12.375034 3.848472 2.468664 1.419483 2.810014 0.000000 4.112486 4.928204 4.233257 7.699141 8.540134 6.161670 10.044737 5.598293 11.003997 3.829829 2.473895 2.837565 1.407050 2.444569 0.000000 5.004735 5.218280 3.731121 8.762870 9.726320 7.256183 11.198569 6.476055 12.237084 4.345139 2.853581 2.455534 2.437034 1.407435 1.415370 0.000000 4.134612 5.190869 7.876893 1.110033 2.178868 2.184796 2.804121 2.780241 4.244517 5.153023 6.446241 7.685518 6.704454 8.901224 8.063144 9.068107 0.000000 4.134767 5.158534 7.807760 1.110034 2.178903 2.185181 2.809410 2.771515 4.247185 5.138907 6.444682 7.655802 6.747430 8.885742 8.110219 9.086451 1.776527 0.000000 5.124031 6.891844 9.298222 2.180765 1.110065 2.806955 2.180019 4.221246 2.801982 6.448571 7.426286 8.797634 7.234868 9.800234 8.420737 9.637591 3.095135 2.532350 0.000000 5.118765 6.913665 9.352551 2.181225 1.110081 2.801912 2.179794 4.224122 2.802714 6.455610 7.421997 8.818322 7.187498 9.808180 8.367466 9.613009 2.537390 3.095495 1.776194 0.000000 2.650495 4.607123 6.799085 2.187031 2.813206 1.107239 4.258444 2.162271 5.278635 3.979686 4.867601 6.232202 4.736261 7.225629 5.980469 7.122634 3.101879 2.545746 2.588112 3.130488 0.000000 2.643664 4.631399 6.868486 2.186383 2.820658 1.107320 4.259382 2.163523 5.284322 3.988779 4.863394 6.261274 4.672989 7.239123 5.916061 7.096635 2.537314 3.101660 3.151560 2.590805 1.779718 0.000000 6.546434 7.731738 10.428148 2.806805 2.178440 4.246184 1.109215 5.241414 2.181422 7.669271 8.913875 10.200494 9.014407 11.376428 10.319298 11.432038 2.573358 3.133680 3.093767 2.532722 4.788816 4.443860 0.000000 6.549673 7.710629 10.378112 2.805146 2.178536 4.248829 1.109205 5.237802 2.182035 7.662180 8.916591 10.181620 9.051803 11.368807 10.362303 11.452282 3.122500 2.577314 2.534435 3.093678 4.453274 4.791952 1.774639 0.000000 2.119952 2.635137 5.216810 2.835108 4.270739 2.199737 5.305323 1.106180 6.704796 2.693205 4.076045 5.151483 4.706598 6.446372 6.092493 6.844495 3.170675 2.606326 4.454642 4.805201 2.534237 3.102555 5.489086 5.183594 0.000000 2.119679 2.678257 5.312457 2.827794 4.271776 2.200083 5.299188 1.106472 6.704252 2.713203 4.080405 5.194989 4.654353 6.471231 6.041287 6.828772 2.607354 3.144993 4.803872 4.469023 3.102213 2.542111 5.180709 5.470348 1.788235 0.000000 8.516355 9.931104 12.574031 4.777866 3.538874 6.092240 2.203984 7.320988 1.105523 9.750958 10.900682 12.243253 10.823280 13.344131 12.047668 13.258169 4.931017 4.935780 3.818670 3.818724 6.269562 6.272084 2.528853 2.529874 7.485603 7.481280 0.000000 7.700886 9.363414 11.863604 4.282263 2.843084 5.311435 2.198427 6.687069 1.106482 9.012355 10.027774 11.401244 9.807109 12.408246 10.955782 12.210347 4.809922 4.468911 2.616545 3.166315 5.204650 5.510021 3.108161 2.548453 6.858601 7.090600 1.787127 0.000000 7.696830 9.379601 11.906314 4.282292 2.842141 5.308122 2.198098 6.688669 1.106488 9.017104 10.024016 11.416857 9.771101 12.413927 10.913592 12.189936 4.469726 4.812395 3.163778 2.616274 5.495149 5.207001 2.547500 3.108374 7.092545 6.866958 1.787109 1.785798 0.000000 2.280317 3.945612 4.590638 5.565803 6.366004 4.022123 7.872334 3.675302 8.836334 2.694633 2.158115 3.425095 1.092517 3.902398 2.176836 3.433646 5.974810 6.049585 6.283961 6.204031 3.875483 3.758594 8.159855 8.220561 4.324783 4.231965 9.874758 8.821532 8.763385 0.000000 5.844960 5.125724 2.679197 9.652891 10.834351 8.266073 12.204349 7.158590 13.404381 4.731065 3.459572 2.179597 3.908267 1.098258 3.440613 2.175753 9.843560 9.812159 10.834725 10.857407 8.253472 8.284453 12.349384 12.328578 7.307636 7.351698 14.357335 13.446576 13.464413 5.000626 0.000000 4.723193 5.864877 5.327556 8.038198 8.705812 6.494348 10.240038 6.168767 11.070877 4.698797 3.461232 3.931868 2.173894 3.438200 1.094316 2.183641 8.456706 8.529246 8.520963 8.439537 6.229928 6.132609 10.564349 10.629558 6.740887 6.663603 12.143667 10.970772 10.905992 2.513530 4.347464 0.000000 6.068168 6.297391 4.611165 9.790190 10.697479 8.268768 12.189168 7.547349 13.178581 5.440604 3.949022 3.444174 3.433795 2.168877 2.184668 1.095472 10.110694 10.133877 10.573469 10.543583 8.093595 8.062837 12.440866 12.465885 7.924591 7.904860 14.216234 13.122126 13.096916 4.346934 2.498056 2.523538 0.000000 5.263939 3.714420 0.991584 8.788147 10.155574 7.615533 11.362893 6.251893 12.711076 3.886424 3.267785 1.971379 4.415808 2.476911 4.669559 3.878151 8.857882 8.781442 10.276308 10.337864 7.764479 7.841026 11.411686 11.354608 6.184069 6.285488 13.563177 12.846565 12.895987 5.372706 2.278061 5.747096 4.580173 0.000000 1.4802081 0.1465037 0.1340506 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= 184 184 184 184 184 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 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= 7189 LenP2D= 23034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.11D-04 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.506485818997 -730.525521132520 -0.019035313522 -730.752327013438 -0.226805880919 -729.908660024414 0.843666989024 -730.813030808671 -0.904370784257 -730.893341381928 -0.080310573258 -730.895383947831 -0.002042565902 -730.895502307050 -0.000118359219 -730.895533480881 -0.000031173831 -730.895452634750 0.000080846131 -730.895452239656 0.000000395093 -730.895452847858 -0.000000608202 -730.895452918526 -0.000000070668 -730.895452938437 -0.000000019911 -730.895452939945 -0.000000001508 -730.895452940019 -0.000000000074 -730.895452940040 -0.000000000021 -730.895452940 17 7.284339942112e+02 -3.766261899111e+03 1.276675720414e+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. 3.14888154e-01 -7.96004130e-01 -3.57879077e-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 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 0.003358922 -0.025153248 -0.006343088 -0.013491267 0.047689594 0.012681931 -0.016010483 0.021700410 -0.001420552 -0.000770218 -0.000632646 -0.000619739 0.003861075 0.003724315 0.001001157 0.002985024 -0.002484624 -0.000668433 0.003095375 -0.002995891 0.000188301 -0.030365757 0.007357129 0.001699179 -0.005923901 0.001249893 -0.000219730 0.033807804 -0.025043414 -0.006558703 -0.042688965 0.015361744 0.004956154 0.023950251 -0.003389201 -0.002498805 0.008082458 -0.026201055 0.002941710 0.012853139 -0.009058769 -0.001778565 -0.002208808 -0.016012872 0.004683220 0.009447709 -0.003043385 -0.002453578 -0.001077902 0.004245034 0.007127885 -0.000709646 0.006882586 -0.004532093 0.000510967 -0.004235821 -0.007030002 -0.000212712 -0.006630693 0.004710622 0.001001554 -0.001588024 -0.006784548 0.000289679 -0.004933697 0.005461572 0.000306308 0.004914675 0.006518156 0.000226350 0.006723121 -0.004561333 -0.000102225 0.007721417 -0.001986285 -0.000702556 0.006039921 0.005578784 -0.007979862 0.000999094 -0.000010763 -0.000200758 -0.004169558 -0.006198468 -0.000154175 -0.005642720 0.004501362 -0.006574468 0.003607716 -0.000528642 0.006250346 0.004566182 -0.002700962 0.000127855 -0.005938382 0.001393713 0.005436422 -0.003018607 -0.000956739 0.013582467 0.007389776 -0.005592719 0.047689594 0.010973143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.912580193980 -730.912602445046 -0.000022251066 -730.912602296745 0.000000148301 -730.912602495188 -0.000000198442 -730.912602513596 -0.000000018408 -730.912602516039 -0.000000002443 -730.912602516045 -0.000000000006 -730.912602516070 -0.000000000026 -730.912602516 8 7.272432396867e+02 -3.727039709013e+03 1.257906967035e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51283 0.26811 0.51512 0.25188 0.51527 0.25316 0.48473 0.16056 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 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 -0.301290 -0.221550 -0.385071 -0.362234 -0.349387 -0.393853 -0.354591 -0.269349 -0.694611 0.201552 0.106498 0.189873 -0.299507 -0.396673 -0.249515 -0.194555 0.191026 0.191002 0.189451 0.188960 0.209751 0.208546 0.195563 0.195721 0.225471 0.224546 0.216476 0.210080 0.209933 0.279395 0.219061 0.232999 0.231565 0.354719 0.00000 5.17182993e-01 -8.58886707e-01 -5.74534972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3145 -2.1831 -0.1460 2.5525 -65.7752 -98.8686 -98.0675 -1.8711 -1.3511 -0.8239 21.7952 -11.2982 -10.4971 -1.8711 -1.3511 -0.8239 242.5360 -25.5848 12.5308 42.5455 31.7962 -3.8020 7.2687 7.5086 2.9196 -1.9584 -8561.2814 -937.7944 -143.1366 81.9821 -39.1917 -83.8210 -9.3804 16.8425 -1.8496 -1617.2883 -1663.6974 -184.6714 -15.2518 -1.9216 5.6719 0 -730.9126025 9.918E-9 9.415E-6 16.2042214,-8.3999109,-7.8043105,-1.3911345,-1.004533,-0.6125726 C01 [X(C13H18O3)] 0.517183 -0.8588867 -0.0574535 @ -0.000029985 -0.000016099 0.000003608 -0.000001483 -0.000004095 0.000005317 -0.000001068 -0.000010031 0.000014879 0.000005756 -0.000000718 -0.000000394 -0.000002340 -0.000001155 -0.000000951 -0.000009371 -0.000001102 0.000000115 0.000005476 0.000005156 0.000002683 0.000013840 -0.000003589 -0.000002380 -0.000007197 -0.000006544 -0.000003774 0.000034142 0.000028567 -0.000005486 -0.000004889 0.000000647 0.000001685 -0.000021931 0.000033944 -0.000008969 0.000012587 -0.000017123 0.000004158 0.000011498 -0.000035389 0.000002416 -0.000019837 -0.000004454 -0.000006108 0.000016437 0.000020105 0.000000065 -0.000001833 -0.000001125 0.000003257 -0.000000011 0.000003022 0.000001264 0.000000097 0.000001140 -0.000002818 0.000000903 -0.000002473 -0.000000562 0.000002761 -0.000000487 -0.000001825 -0.000000529 -0.000000633 0.000000605 -0.000001498 -0.000000864 0.000001603 -0.000000051 0.000001208 0.000000190 -0.000004649 0.000003999 0.000002384 -0.000000931 -0.000000967 0.000003401 -0.000001036 0.000000377 0.000000935 0.000000417 0.000002547 -0.000002835 0.000002245 -0.000001483 -0.000001020 -0.000002733 0.000002922 -0.000002862 0.000001510 0.000006276 -0.000000922 0.000001185 -0.000000525 -0.000002331 -0.000000065 -0.000002205 -0.000004381 0.000002580 0.000001151 -0.000000949 204.13729999999993 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000022629 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5623.inp" -scrdir="/scratch/" chk=000022629-Freq.chk nprocshared=8 mem=31GB #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 000022629 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 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 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| 0.000051 0.000016 0.112189 0.029541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.998583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.9769094725 196 456 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 204.13729999999993 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327977 0.000000 4.290519 2.756022 0.000000 3.825815 5.178446 7.798231 0.000000 5.006189 6.631324 9.165312 1.545215 0.000000 2.430189 4.217954 6.627834 1.546897 2.576197 0.000000 6.361521 7.727721 10.374058 2.580046 1.545731 3.960777 0.000000 1.489091 2.718004 5.260731 2.544674 3.929764 1.528919 5.124708 0.000000 7.581554 9.135984 11.720573 3.958810 2.575524 5.151701 1.543973 6.468013 0.000000 1.412351 1.252938 2.902322 4.985928 6.294195 3.737491 7.563332 2.450388 8.862368 0.000000 2.389938 2.465730 2.437586 6.210813 7.378788 4.808766 8.751271 3.761724 9.950789 1.491861 0.000000 3.736517 3.023488 1.395709 7.507302 8.741311 6.165547 10.072887 4.993190 11.316608 2.554516 1.429039 0.000000 2.707723 3.709121 3.721462 6.358694 7.291643 4.837192 8.767190 4.194736 9.805645 2.525379 1.423392 2.444886 0.000000 4.852643 4.436957 2.444966 8.676985 9.811740 7.254699 11.208376 6.222509 12.375034 3.848472 2.468664 1.419483 2.810014 0.000000 4.112486 4.928204 4.233257 7.699141 8.540134 6.161669 10.044736 5.598293 11.003997 3.829829 2.473896 2.837565 1.407050 2.444570 0.000000 5.004735 5.218279 3.731121 8.762869 9.726319 7.256182 11.198568 6.476054 12.237084 4.345139 2.853581 2.455534 2.437034 1.407435 1.415369 0.000000 4.134612 5.190870 7.876893 1.110034 2.178867 2.184797 2.804120 2.780242 4.244517 5.153023 6.446241 7.685519 6.704454 8.901224 8.063144 9.068107 0.000000 4.134768 5.158535 7.807760 1.110035 2.178903 2.185182 2.809410 2.771515 4.247185 5.138907 6.444682 7.655802 6.747430 8.885742 8.110219 9.086451 1.776527 0.000000 5.124030 6.891844 9.298222 2.180765 1.110066 2.806955 2.180019 4.221246 2.801983 6.448571 7.426285 8.797634 7.234867 9.800234 8.420736 9.637590 3.095136 2.532350 0.000000 5.118764 6.913665 9.352551 2.181224 1.110080 2.801912 2.179794 4.224122 2.802714 6.455609 7.421996 8.818322 7.187498 9.808180 8.367466 9.613009 2.537390 3.095495 1.776194 0.000000 2.650495 4.607123 6.799084 2.187030 2.813206 1.107239 4.258443 2.162272 5.278636 3.979685 4.867600 6.232202 4.736261 7.225629 5.980468 7.122633 3.101879 2.545746 2.588111 3.130487 0.000000 2.643664 4.631400 6.868486 2.186383 2.820658 1.107320 4.259382 2.163523 5.284322 3.988779 4.863393 6.261274 4.672988 7.239123 5.916060 7.096634 2.537315 3.101661 3.151560 2.590805 1.779718 0.000000 6.546433 7.731738 10.428148 2.806805 2.178440 4.246185 1.109215 5.241414 2.181422 7.669271 8.913874 10.200494 9.014406 11.376428 10.319298 11.432038 2.573358 3.133680 3.093768 2.532722 4.788816 4.443861 0.000000 6.549672 7.710629 10.378112 2.805145 2.178536 4.248829 1.109205 5.237802 2.182036 7.662179 8.916590 10.181620 9.051802 11.368807 10.362303 11.452282 3.122499 2.577313 2.534436 3.093678 4.453274 4.791952 1.774639 0.000000 2.119952 2.635137 5.216810 2.835108 4.270739 2.199737 5.305322 1.106181 6.704797 2.693205 4.076045 5.151483 4.706598 6.446372 6.092493 6.844495 3.170675 2.606326 4.454642 4.805201 2.534237 3.102555 5.489086 5.183593 0.000000 2.119679 2.678258 5.312457 2.827794 4.271775 2.200083 5.299188 1.106471 6.704252 2.713203 4.080404 5.194989 4.654353 6.471231 6.041287 6.828771 2.607354 3.144993 4.803872 4.469022 3.102213 2.542111 5.180709 5.470348 1.788235 0.000000 8.516354 9.931104 12.574031 4.777866 3.538874 6.092241 2.203985 7.320988 1.105522 9.750958 10.900682 12.243253 10.823280 13.344131 12.047668 13.258169 4.931017 4.935780 3.818670 3.818724 6.269562 6.272085 2.528854 2.529874 7.485603 7.481280 0.000000 7.700885 9.363413 11.863604 4.282263 2.843084 5.311435 2.198427 6.687069 1.106482 9.012355 10.027773 11.401244 9.807108 12.408246 10.955782 12.210347 4.809922 4.468910 2.616545 3.166315 5.204649 5.510021 3.108161 2.548453 6.858601 7.090600 1.787127 0.000000 7.696830 9.379601 11.906314 4.282292 2.842142 5.308122 2.198098 6.688669 1.106488 9.017104 10.024016 11.416858 9.771101 12.413926 10.913591 12.189935 4.469726 4.812394 3.163778 2.616275 5.495149 5.207002 2.547500 3.108375 7.092545 6.866958 1.787109 1.785798 0.000000 2.280317 3.945612 4.590638 5.565804 6.366005 4.022123 7.872334 3.675302 8.836335 2.694633 2.158115 3.425095 1.092517 3.902398 2.176835 3.433645 5.974811 6.049586 6.283961 6.204031 3.875483 3.758594 8.159856 8.220561 4.324784 4.231966 9.874759 8.821532 8.763385 0.000000 5.844961 5.125724 2.679197 9.652892 10.834352 8.266073 12.204350 7.158591 13.404382 4.731066 3.459573 2.179597 3.908268 1.098258 3.440614 2.175753 9.843561 9.812160 10.834725 10.857407 8.253472 8.284453 12.349385 12.328578 7.307637 7.351699 14.357336 13.446576 13.464413 5.000626 0.000000 4.723194 5.864878 5.327556 8.038198 8.705813 6.494347 10.240038 6.168767 11.070878 4.698797 3.461233 3.931868 2.173894 3.438200 1.094316 2.183641 8.456707 8.529246 8.520962 8.439537 6.229928 6.132609 10.564349 10.629558 6.740887 6.663603 12.143667 10.970771 10.905992 2.513529 4.347464 0.000000 6.068168 6.297391 4.611164 9.790190 10.697479 8.268767 12.189168 7.547349 13.178582 5.440604 3.949022 3.444174 3.433795 2.168877 2.184669 1.095473 10.110694 10.133877 10.573468 10.543582 8.093595 8.062836 12.440866 12.465885 7.924591 7.904860 14.216234 13.122126 13.096916 4.346934 2.498056 2.523538 0.000000 5.263939 3.714419 0.991584 8.788147 10.155574 7.615533 11.362892 6.251893 12.711076 3.886424 3.267786 1.971379 4.415809 2.476911 4.669560 3.878151 8.857882 8.781442 10.276307 10.337864 7.764479 7.841026 11.411685 11.354607 6.184069 6.285488 13.563177 12.846565 12.895987 5.372706 2.278062 5.747097 4.580173 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:9,7,5,4,15,16,6,13,14,8,11,12,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1OCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4802082 0.1465038 0.1340506 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= 7189 LenP2D= 23034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.11D-04 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.542499538108 -730.516776739018 0.025722799090 -730.752576850736 -0.235800111718 -730.694387666141 0.058189184595 -730.876194701425 -0.181807035284 -730.910711537234 -0.034516835809 -730.911992557933 -0.001281020699 -730.912420002505 -0.000427444572 -730.912439892161 -0.000019889656 -730.912441745678 -0.000001853517 -730.912599698785 -0.000157953107 -730.912599864609 -0.000000165824 -730.912599790576 0.000000074034 -730.912599940759 -0.000000150183 -730.912599951813 -0.000000011055 -730.912599952131 -0.000000000318 -730.912599952183 -0.000000000052 -730.912599952200 -0.000000000017 -730.912599952 18 7.272432485342e+02 -3.727039733410e+03 1.257906975451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203144. 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= 8.16D-15 1.00D-09 XBig12= 3.18D+02 1.10D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.53D+02 3.32D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 7.25D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 3.31D-04 1.84D-03. 60 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.46D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 3.23D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 7.46D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.329 5.944 159.470 2.240 -0.923 87.834 316.727 6.336 336.480 5.614 -2.617 143.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1145.200S 2017-04-30T12:03:35.000+02:00 -18.80036 -18.79041 -18.74530 -10.01810 -9.98536 -9.94382 -9.92892 -9.92392 -9.92052 -9.91609 -9.91107 -9.89396 -9.89280 -9.88850 -9.88814 -9.87927 -0.99236 -0.98198 -0.91396 -0.78755 -0.73099 -0.70932 -0.69098 -0.68183 -0.64326 -0.59524 -0.57715 -0.56177 -0.52607 -0.51641 -0.50758 -0.49543 -0.46254 -0.43634 -0.43141 -0.41444 -0.41118 -0.39641 -0.38882 -0.38451 -0.37739 -0.36596 -0.35493 -0.34956 -0.34258 -0.34083 -0.32616 -0.31376 -0.31112 -0.30755 -0.30031 -0.29129 -0.28627 -0.28298 -0.27499 -0.27433 -0.24399 -0.23690 -0.21001 -0.20851 -0.07998 -0.03865 0.00620 0.02770 0.05778 0.08395 0.08805 0.09141 0.10427 0.10908 0.11220 0.12698 0.13225 0.14132 0.14385 0.14755 0.15305 0.16137 0.16464 0.17352 0.17712 0.17943 0.18699 0.19422 0.19842 0.20859 0.21065 0.21655 0.21922 0.23229 0.24319 0.24914 0.25356 0.25703 0.26255 0.26686 0.27036 0.27779 0.27915 0.28019 0.30388 0.31038 0.31481 0.32313 0.32558 0.34142 0.34282 0.34552 0.34890 0.35640 0.36039 0.37716 0.37787 0.38750 0.39200 0.39918 0.41014 0.41568 0.42494 0.43729 0.44627 0.46304 0.46829 0.47949 0.49107 0.50262 0.50518 0.50801 0.52479 0.53262 0.54543 0.56142 0.60562 0.61174 0.64431 0.66711 0.68981 0.71535 0.72146 0.73155 0.74629 0.77931 0.80973 0.83546 0.84638 0.85583 0.87323 0.89927 0.90882 0.93375 0.94120 0.96250 0.96836 0.98760 0.99570 0.99769 1.00814 1.01442 1.05555 1.07663 1.08432 1.09213 1.12213 1.12483 1.14055 1.15090 1.15300 1.18395 1.18708 1.18774 1.21620 1.23633 1.24900 1.32112 1.36452 1.45719 1.49748 1.69425 1.72455 1.77605 22.26190 22.48388 22.49614 22.55191 22.56223 22.57514 22.60217 22.64145 22.65625 22.67018 22.67823 22.67953 22.76418 41.51072 41.53378 41.56978 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 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 -0.301286 -0.221553 -0.385069 -0.362239 -0.349390 -0.393882 -0.354586 -0.269344 -0.694617 0.201544 0.106540 0.189848 -0.299494 -0.396689 -0.249517 -0.194556 0.191028 0.191005 0.189452 0.188963 0.209760 0.208557 0.195562 0.195720 0.225469 0.224544 0.216476 0.210082 0.209934 0.279396 0.219061 0.232998 0.231562 0.354720 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 C C C C C C C C C C C C C -0.301286 -0.221553 -0.030349 0.019794 0.029025 0.024436 0.036696 0.180670 -0.058126 0.201544 0.106540 0.189848 -0.020097 -0.177628 -0.016519 0.037006 0.00000 5.01687653e-01 8.68429396e-01 5.06662246e-02 2.17329356e+02 5.94425720e+00 1.59469517e+02 2.23973702e+00 -9.23390582e-01 8.78339919e+01 -7.5685 -0.0007 -0.0005 0.0004 3.0131 5.7095 16.5630 29.5550 35.2566 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 13.7409 29.5259 35.1677 47.7617 72.0944 97.1422 112.2389 124.4183 133.2583 174.2217 178.2738 211.6886 236.0523 250.3762 291.7959 347.1045 382.4686 404.0643 426.7144 437.0505 446.7484 521.3988 525.1670 552.5611 649.6216 672.8167 724.9964 746.3349 756.1977 767.0354 771.8891 793.7563 821.8571 851.2358 882.5282 888.5679 919.8397 956.6836 986.2672 989.6424 1011.6344 1019.0441 1042.2882 1050.8097 1071.1261 1084.4171 1099.1465 1126.6576 1151.2426 1159.8365 1174.4765 1196.5490 1221.5367 1238.1744 1244.1892 1252.8511 1271.9057 1290.6446 1291.8781 1292.8445 1296.3152 1340.3103 1357.3140 1373.8889 1390.7983 1395.8201 1428.9765 1464.3489 1466.1860 1470.7649 1477.6917 1478.5054 1485.4055 1489.5434 1490.3000 1593.2908 1607.8441 1631.4027 2954.1013 2958.9476 2968.9214 2972.3264 2986.7797 2990.7318 2996.9801 3007.4303 3029.2685 3042.3955 3068.3587 3070.8624 3071.6175 3111.3345 3142.9874 3163.3013 3187.2130 3545.8506 4.5863 4.2668 3.5159 2.1497 3.5649 2.0140 3.9685 2.7336 2.0988 3.5366 5.1326 4.4579 1.1141 4.4836 5.1386 4.4471 8.0328 1.1951 3.2422 3.0988 3.5467 4.0695 3.6216 7.7004 6.7050 4.3117 1.0665 1.0957 2.2356 1.8982 7.4545 1.1575 7.4163 1.4906 1.1991 1.9702 6.4369 1.3586 1.1535 1.3251 3.8086 7.1438 2.2117 3.1833 2.6403 2.0987 2.0611 2.7807 1.4876 1.2250 1.0622 1.5045 3.2408 1.3345 1.2838 2.8989 1.1114 1.0828 1.1124 1.3454 1.4263 1.4228 1.6270 1.5691 1.2176 6.8496 2.3585 1.0741 1.0730 1.0761 1.0740 1.0424 1.0826 1.9703 1.2456 6.7925 6.6626 10.5272 1.0589 1.0590 1.0589 1.0366 1.0597 1.0979 1.0567 1.1015 1.1036 1.1046 1.1020 1.1063 1.0993 1.0889 1.0895 1.0957 1.0963 1.0657 0.0005 0.0022 0.0026 0.0029 0.0109 0.0112 0.0295 0.0249 0.0220 0.0632 0.0961 0.1177 0.0366 0.1656 0.2578 0.3157 0.6923 0.1150 0.3478 0.3487 0.4171 0.6518 0.5885 1.3852 1.6671 1.1500 0.3303 0.3596 0.7532 0.6580 2.6169 0.4297 2.9514 0.6364 0.5503 0.9165 3.2089 0.7326 0.6611 0.7646 2.2965 4.3708 1.4157 2.0710 1.7848 1.4541 1.4671 2.0796 1.1616 0.9709 0.8632 1.2691 2.8491 1.2054 1.1709 2.6809 1.0593 1.0627 1.0938 1.3249 1.4121 1.5059 1.7660 1.7450 1.3876 7.8628 2.8375 1.3570 1.3591 1.3715 1.3817 1.3425 1.4073 2.5757 1.6300 10.1594 10.1481 16.5076 5.4444 5.4629 5.4993 5.3957 5.5697 5.7860 5.5919 5.8698 5.9670 6.0238 6.1128 6.1466 6.1108 6.2107 6.3410 6.4600 6.5612 7.8947 1.0664 0.2164 0.8943 1.0841 0.1108 2.5253 1.2221 0.3797 0.0530 3.1359 1.5498 1.4914 0.0185 0.5715 5.5280 3.7978 8.5437 118.2153 7.5559 5.1793 8.1660 7.7818 14.0311 7.2113 7.2318 21.5128 12.1754 0.2200 60.4481 32.5847 1.7240 2.2237 47.1877 0.1080 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