Gaussian 09 GINC-KIMIK2079 CBGUSER 000270444 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12662.inp" -scrdir="/scratch/" chk=000270444.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270444 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 6 12 12 5 5 18 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.503 1.3581 1.2118 1.2193 1.2196 1.4865 1.5516 1.5217 1.5241 1.531 1.5308 1.1249 1.1018 1.0955 1.0967 1.0958 1.0981 1.0969 1.096 1.097 1.0953 1.0974 1.0952 1.0956 1.4978 1.4032 1.4017 1.3956 1.096 1.396 1.0953 1.402 1.0959 1.4019 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 11 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 18 18 7 8 9 8 9 9 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 121.898 125.0255 117.5084 117.4661 107.7125 107.4628 99.6668 113.1786 114.95 112.5807 111.6846 110.9329 107.0086 110.7683 108.0303 108.2376 111.6314 111.6131 111.5454 107.5537 106.8154 107.4236 111.0415 111.3334 111.5786 107.8488 108.0099 106.8311 110.911 111.3174 112.0976 107.5268 107.2485 107.5141 110.5832 112.1707 111.8371 107.0441 106.9824 107.9611 124.0834 110.0651 125.8512 117.8886 121.2758 120.8356 119.7932 119.6269 120.5799 119.7659 119.6489 120.5852 118.9266 121.0027 120.0707 118.9739 121.007 120.0191 119.1635 119.1318 121.7047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 9 2 13 16 17 16 17 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 5 17 5 17 5 16 5 16 -63.4467 58.8038 176.3149 1.1437 -179.0644 0.033 -179.9767 -179.9778 0.0124 -54.2804 -178.3822 63.7515 -172.9284 62.9699 -54.8964 55.7798 -68.3219 173.8118 -71.1528 168.4427 48.2639 47.6395 -72.7649 167.0563 -179.9047 59.6908 -60.488 173.8494 53.6636 -65.5944 59.0377 -61.1481 179.5939 -72.54 167.2742 48.0163 167.7223 48.0417 -72.4286 -68.0836 172.2358 51.7655 50.304 -69.3766 170.1531 -179.9786 60.6069 -60.8613 55.3991 -64.0154 174.5165 -62.8625 177.723 56.2548 -177.7731 2.3089 2.0143 -177.9038 -179.96 -0.0104 -0.0415 179.9081 179.9483 -0.0527 0.0326 -179.9684 0.0169 -179.9969 -179.9322 0.054 0.0005 -179.9925 -179.9985 0.0085 -179.9937 0.0163 0.02 -179.97 179.9849 -0.0251 -0.022 179.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8849 LenP2D= 28758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00359 0.00400 0.00420 0.00544 0.00549 0.00780 0.01249 0.01601 0.01695 0.02057 0.02075 0.02089 0.02100 0.02105 0.02113 0.02115 0.03104 0.03648 0.04265 0.04819 0.05033 0.05298 0.05361 0.05554 0.05603 0.05628 0.05662 0.05708 0.05803 0.06383 0.07333 0.08850 0.09530 0.14679 0.15484 0.15619 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16008 0.16048 0.16087 0.16117 0.16922 0.17218 0.17804 0.20272 0.21695 0.22023 0.23205 0.24110 0.24997 0.25000 0.25007 0.25053 0.26047 0.27505 0.28473 0.29265 0.29470 0.30224 0.30446 0.31324 0.31712 0.33335 0.33623 0.33961 0.33981 0.34022 0.34051 0.34106 0.34111 0.34132 0.34136 0.34155 0.34175 0.34184 0.34204 0.34320 0.34384 0.35926 0.39361 0.41431 0.41887 0.45248 0.45627 0.45823 0.46938 0.54453 0.69428 0.95620 0.98130 RFO step: Lambda=-1.91320910D-07. 1 2 3 0.00139589 0.00000167 0.00000000 0.00000205 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.91141 2.61323 2.37733 2.43917 2.43954 2.81036 2.95821 2.91531 2.90554 2.92480 2.92929 2.09066 2.08105 2.08636 2.08727 2.08514 2.08302 2.08551 2.08838 2.08651 2.09000 2.08845 2.08986 2.08646 2.84291 2.68185 2.68189 2.65775 2.06790 2.65994 2.06465 2.66948 2.06513 2.66902 2.06524 2.12689 2.16641 2.05840 2.05837 1.89210 1.88649 1.76726 1.97375 1.99026 1.93911 1.97292 1.94803 1.85029 1.92195 1.88809 1.87778 1.94838 1.91580 1.91996 1.90103 1.89892 1.87826 1.92498 1.94280 1.92094 1.89601 1.88780 1.89003 1.91543 1.95356 1.94890 1.88238 1.87397 1.88665 1.90887 1.95032 1.96111 1.87311 1.87440 1.89246 2.19399 1.94064 2.14856 2.05518 2.13164 2.09637 2.10070 2.06785 2.11463 2.09712 2.07895 2.10711 2.06703 2.12982 2.08634 2.06974 2.12842 2.08503 2.07422 2.07356 2.13541 -1.09991 1.04547 3.08437 0.00562 -3.13653 0.00110 -3.14010 -3.14081 0.00117 -0.95283 -3.13083 1.11269 -3.04445 1.06073 -0.97892 1.00094 -1.17707 3.06646 -1.28383 2.88964 0.82605 0.81100 -1.29872 2.92088 3.07509 0.96537 -1.09822 3.12768 1.02176 -1.07393 1.09983 -1.00609 -3.10178 -1.15552 3.02175 0.92605 2.97991 0.89054 -1.22739 -1.11117 3.08264 0.96472 0.93652 -1.15285 3.01241 -3.09591 1.11583 -1.01610 0.98110 -1.09035 3.06091 -1.07298 3.13876 1.00682 -3.12116 0.01807 0.01989 -3.12406 3.13808 -0.00293 -0.00120 3.14097 -3.13892 0.00301 0.00026 -3.14099 0.00089 -3.14016 -3.14130 0.00084 0.00094 -3.14115 -3.14099 0.00010 -3.14082 0.00036 0.00024 3.14142 3.13991 -0.00127 -0.00120 3.14081 0.00007 0.00003 -0.00002 -0.00005 -0.00005 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00006 -0.00001 0.00003 0.00008 -0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00012 -0.00020 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00004 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0.00059 0.00065 0.00019 0.00015 0.00020 0.00057 0.00053 0.00058 0.00027 0.00023 0.00028 -0.00005 -0.00003 -0.00007 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00028 0.00001 0.00002 -0.00009 -0.00009 0.00026 0.00037 -0.00007 -0.00021 0.00003 -0.00011 -0.00012 0.00003 0.00000 0.00008 -0.00009 0.00001 0.00006 0.00004 0.00002 0.00002 0.00004 0.00003 0.00005 0.00006 0.00000 -0.00003 -0.00007 -0.00001 -0.00012 0.00002 -0.00018 0.00005 -0.00015 0.00005 -0.00016 0.00002 -0.00001 0.00000 0.00051 -0.00023 -0.00006 -0.00025 0.00018 -0.00012 0.00058 -0.00006 -0.00002 -0.00034 -0.00008 -0.00009 -0.00025 0.00015 -0.00004 -0.00001 0.00016 -0.00001 -0.00018 0.00013 -0.00010 0.00017 -0.00005 0.00004 -0.00010 0.00022 0.00002 -0.00004 -0.00011 -0.00001 -0.00011 -0.00032 0.00024 0.00009 -0.00002 0.00013 0.00016 -0.00015 -0.00001 -0.00007 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0.00130 0.00121 0.00301 0.00313 0.00308 0.00295 0.00307 0.00301 0.00299 0.00311 0.00305 -0.00104 -0.00120 -0.00102 -0.00118 -0.00012 -0.00003 0.00003 0.00012 0.00020 0.00019 0.00005 0.00004 -0.00007 -0.00006 -0.00016 -0.00014 -0.00008 -0.00009 -0.00007 -0.00008 0.00005 0.00003 0.00004 0.00002 0.00002 0.00004 0.00003 0.00005 2.91167 2.61320 2.37730 2.43904 2.43941 2.81050 2.95838 2.91526 2.90531 2.92477 2.92921 2.09057 2.08109 2.08638 2.08733 2.08506 2.08307 2.08556 2.08842 2.08650 2.09006 2.08848 2.08988 2.08652 2.84298 2.68184 2.68187 2.65769 2.06789 2.65983 2.06467 2.66938 2.06517 2.66895 2.06528 2.12678 2.16643 2.05839 2.05836 1.89264 1.88631 1.76718 1.97348 1.99028 1.93911 1.97332 1.94777 1.85034 1.92161 1.88816 1.87787 1.94820 1.91598 1.91996 1.90099 1.89898 1.87824 1.92489 1.94289 1.92082 1.89615 1.88777 1.89006 1.91531 1.95378 1.94894 1.88234 1.87392 1.88657 1.90882 1.95004 1.96131 1.87318 1.87438 1.89256 2.19419 1.94046 2.14854 2.05515 2.13166 2.09637 2.10070 2.06800 2.11449 2.09711 2.07906 2.10702 2.06699 2.12973 2.08646 2.06972 2.12831 2.08515 2.07420 2.07351 2.13548 -1.09874 1.04653 3.08533 0.00532 -3.13681 0.00089 -3.14028 -3.14097 0.00104 -0.95383 -3.13148 1.11204 -3.04542 1.06011 -0.97956 1.00019 -1.17746 3.06606 -1.28311 2.89040 0.82673 0.81211 -1.29756 2.92195 3.07599 0.96632 -1.09736 3.13125 1.02517 -1.07054 1.10279 -1.00329 -3.09900 -1.15219 3.02492 0.92921 2.98157 0.89218 -1.22583 -1.10982 3.08397 0.96596 0.93784 -1.15155 3.01362 -3.09290 1.11896 -1.01303 0.98405 -1.08728 3.06392 -1.07000 -3.14132 1.00987 -3.12220 0.01688 0.01887 -3.12524 3.13796 -0.00296 -0.00117 3.14109 -3.13871 0.00320 0.00031 -3.14096 0.00081 -3.14021 -3.14146 0.00069 0.00086 -3.14124 -3.14106 0.00002 -3.14077 0.00039 0.00028 3.14144 3.13993 -0.00123 -0.00117 3.14086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.006418 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.687497e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 6 12 12 5 5 18 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.5407 1.3829 1.258 1.2908 1.2909 1.4872 1.5654 1.5427 1.5375 1.5477 1.5501 1.1063 1.1012 1.1041 1.1045 1.1034 1.1023 1.1036 1.1051 1.1041 1.106 1.1052 1.1059 1.1041 1.5044 1.4192 1.4192 1.4064 1.0943 1.4076 1.0926 1.4126 1.0928 1.4124 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 11 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 18 18 7 8 9 8 9 9 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 121.8619 124.1261 117.9378 117.9361 108.4092 108.0879 101.2563 113.0878 114.0333 111.1031 113.0402 111.6139 106.0138 110.1196 108.1793 107.5887 111.6342 109.7672 110.0057 108.9207 108.7999 107.6165 110.2932 111.3142 110.0618 108.6336 108.1628 108.2905 109.7459 111.9305 111.664 107.8522 107.3704 108.0968 109.37 111.7449 112.3636 107.3213 107.3951 108.4301 125.7061 111.1906 123.1033 117.7531 122.1337 120.113 120.3615 118.479 121.1596 120.1562 119.1153 120.7285 118.432 122.0294 119.5386 118.5872 121.9494 119.4634 118.844 118.806 122.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 9 2 13 16 17 16 17 10 11 19 10 11 19 10 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 5 17 5 17 5 16 5 -63.0203 59.901 176.7216 0.3221 -179.71 0.0629 -179.9144 -179.9554 0.0673 -54.5929 -179.3834 63.7527 -174.4339 60.7756 -56.0882 57.3494 -67.4411 175.695 -73.558 165.5641 47.3292 46.4669 -74.411 167.3541 176.1895 55.3116 -62.9233 179.2031 58.5428 -61.5317 63.0156 -57.6447 -177.7191 -66.2063 173.1334 53.059 170.7361 51.0239 -70.324 -63.6656 176.6222 55.2743 53.6586 -66.0536 172.5985 -177.3826 63.9323 -58.2185 56.2129 -62.4722 175.377 -61.4774 -180.1625 57.6867 -178.8293 1.0356 1.1396 -178.9955 179.7989 -0.1679 -0.0688 179.9643 -179.8466 0.1725 0.0152 -179.9657 0.0507 -179.9179 -179.9833 0.0481 0.0539 -179.9749 -179.9654 0.0057 -179.9558 0.0206 0.0136 179.99 179.9034 -0.0731 -0.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271034 0.000000 7.198398 6.998864 0.000000 6.821593 7.313746 2.163607 0.000000 6.375361 6.519611 1.219325 1.219604 0.000000 1.502992 2.844579 8.687781 8.309159 7.878104 0.000000 2.466898 3.015120 9.205427 9.000930 8.485691 1.551633 0.000000 2.438666 2.938787 9.163190 8.951506 8.438950 1.521670 2.565478 0.000000 2.313271 4.251973 9.240490 8.506311 8.288155 1.524115 2.593382 2.533670 0.000000 2.885151 3.751360 8.928121 8.591682 8.166650 2.550892 1.531001 3.912628 3.056357 0.000000 3.836545 4.289051 10.729983 10.500804 10.006686 2.539348 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2.539464 0.000000 1.382862 1.258030 6.483024 6.502526 5.787106 2.556402 3.106105 3.059868 3.714646 3.576705 4.561423 0.000000 2.383177 2.431695 5.020073 5.019081 4.283550 3.854572 4.452677 4.415116 4.708347 4.568880 5.964589 1.504403 0.000000 3.685189 2.859574 4.180685 4.803894 3.779831 5.047443 5.454693 5.420824 6.055405 5.581431 6.940671 2.503132 1.419173 0.000000 2.760615 3.710578 4.806420 4.181092 3.781684 4.289406 5.072808 5.040286 4.694743 4.950336 6.569810 2.559022 1.419196 2.459498 0.000000 4.834560 4.265684 2.775096 3.653272 2.496837 6.289654 6.744038 6.714927 7.140898 6.706457 8.259637 3.806395 2.451487 1.406419 2.842109 0.000000 4.168134 4.880588 3.652550 2.774219 2.496142 5.695495 6.437542 6.409675 6.022807 6.188295 7.949145 3.843112 2.449989 2.838334 1.407577 2.474984 0.000000 4.998208 5.074365 2.382526 2.382667 1.487176 6.533275 7.137826 7.110800 7.100708 6.942235 8.676515 4.300023 2.796375 2.421853 2.424592 1.412627 1.412386 0.000000 2.729282 2.397893 8.996143 9.064528 8.360363 2.151754 1.106331 2.754887 3.509268 2.165159 2.159459 2.788420 4.183663 4.948137 5.080767 6.296985 6.402768 6.895603 0.000000 2.869606 2.486864 9.175985 9.247005 8.541697 2.201230 2.767271 1.101244 3.506750 4.213190 3.306865 2.931553 4.346282 5.108419 5.246371 6.466414 6.576606 7.072949 2.478463 0.000000 3.450340 4.062329 10.433978 10.173813 9.646955 2.179675 2.958010 1.104055 2.745927 4.384650 2.890206 4.132809 5.501459 6.519889 6.061865 7.817938 7.437930 8.191569 3.282708 1.794483 0.000000 2.629905 3.390421 8.995516 8.707365 8.198636 2.183090 3.534271 1.104536 2.810877 4.758616 4.153276 3.180436 4.289099 5.308797 4.765282 6.496515 6.057310 6.790177 3.697666 1.793521 1.782433 0.000000 3.378485 5.124063 10.572503 9.833033 9.575923 2.181363 2.883503 2.840710 1.103406 3.501029 2.881495 4.642146 5.748422 7.060611 5.795596 8.194063 7.126057 8.196430 3.870645 3.823352 2.598395 3.255638 0.000000 2.594422 4.747465 9.266802 8.379932 8.210905 2.193433 2.856861 3.504138 1.102287 2.767114 3.575550 3.936822 4.717316 6.094001 4.501429 7.071148 5.746548 6.898326 3.821911 4.363956 3.793006 3.784513 1.791585 0.000000 2.603634 4.691285 9.282282 8.419923 8.235942 2.178560 3.549890 2.731550 1.103602 4.104283 4.171927 3.910235 4.711794 6.078206 4.527628 7.068213 5.780044 6.916199 4.318007 3.773295 2.991634 2.548933 1.787348 1.787882 0.000000 3.920397 4.330012 9.576302 9.393844 8.860675 3.540442 2.184612 4.761767 4.160536 1.105124 2.807290 4.273955 5.237642 6.061321 5.743533 7.176022 6.908679 7.525139 2.454980 4.821765 5.112810 5.642321 4.423426 3.833011 5.182488 0.000000 2.563971 3.545145 8.084037 7.715936 7.260561 2.808436 2.211581 4.238011 3.346323 1.104132 3.515771 3.025269 3.732842 4.740349 4.023490 5.761845 5.184684 5.924540 2.567929 4.450920 4.869975 4.843337 4.019066 2.863628 4.158911 1.785649 0.000000 3.477434 4.811645 9.754195 9.174615 8.847678 2.955125 2.209644 4.391084 2.897572 1.105981 2.768907 4.364706 5.273168 6.407559 5.404908 7.459561 6.613213 7.523859 3.098319 4.853304 4.635303 5.115270 3.118219 2.316357 3.924013 1.781653 1.789117 0.000000 4.697697 4.877929 11.341700 11.235798 10.641285 3.528889 2.181880 4.086230 4.182275 2.740744 1.105159 5.175701 6.540179 7.396213 7.219023 8.707446 8.557217 9.198936 2.493194 4.102074 3.911616 5.166740 3.894697 4.408491 5.213939 2.552272 3.780828 3.035704 0.000000 4.274056 5.222963 11.426843 11.002144 10.570916 2.879741 2.212708 3.530291 2.908704 2.828150 1.105906 5.175337 6.499406 7.606182 6.897654 8.870362 8.267550 9.135768 3.097909 4.016147 3.145907 4.460029 2.314003 3.210773 3.914122 3.224186 3.830075 2.605122 1.781061 0.000000 4.261392 4.464896 11.265867 11.148389 10.546083 2.842826 2.219075 2.768772 3.571161 3.517922 1.104108 4.803675 6.283738 7.193519 6.993549 8.560424 8.392536 9.064122 2.512839 2.847047 2.315188 3.834807 3.181594 4.224161 4.388081 3.799329 4.392672 3.818269 1.780455 1.792802 0.000000 4.020751 2.504550 4.860773 5.786137 4.676479 5.171070 5.402086 5.367373 6.380229 5.688322 6.798419 2.667229 2.166229 1.094285 3.439822 2.183605 3.932209 3.426896 4.701501 4.842951 6.436352 5.372306 7.301100 6.528905 6.496894 6.038413 4.979804 6.627893 7.168899 7.588575 6.954100 0.000000 2.397391 4.023197 5.782630 4.852247 4.671369 3.793088 4.714282 4.681875 3.881854 4.556449 6.127982 2.769478 2.171805 3.442726 1.092567 3.934479 2.178668 3.424626 4.955680 5.107486 5.605788 4.396466 4.981146 3.608604 3.655279 5.474460 3.717356 4.815777 6.855376 6.297462 6.597778 4.328860 0.000000 5.822701 4.946523 2.428631 3.973481 2.691948 7.229065 7.595924 7.568742 8.162989 7.576565 9.086811 4.693486 3.454676 2.191468 3.934468 1.092818 3.453289 2.170697 7.044457 7.209571 8.670119 7.367427 9.198310 8.117473 8.108915 7.950505 6.650449 8.386984 9.470448 9.763879 9.349705 2.552229 5.026964 0.000000 4.837700 5.858967 3.971037 2.425706 2.689607 6.308573 7.115976 7.090793 6.392673 6.761467 8.589197 4.746338 3.453312 3.930726 2.191735 3.452841 1.092875 2.169716 7.210582 7.382838 8.064082 6.680507 7.480915 6.013888 6.064141 7.525541 5.759851 7.035393 9.228667 8.789654 9.080233 5.024794 2.544191 4.335116 0.000000 1.1419977 0.1609517 0.1548975 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= 206 206 206 206 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8787 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.08D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.531622310727 -859.593084223897 -0.061461913170 -857.231061352001 2.362022871896 -859.851897912583 -2.620836560582 -859.921621383766 -0.069723471183 -859.817828364426 0.103793019339 -860.049183999464 -0.231355635037 -860.060381170684 -0.011197171220 -860.061667622599 -0.001286451915 -860.063508574620 -0.001840952021 -860.063591951180 -0.000083376561 -860.063601185476 -0.000009234295 -860.063719132359 -0.000117946884 -860.063662489185 0.000056643175 -860.063726958170 -0.000064468985 -860.063730292142 -0.000003333972 -860.063730387926 -0.000000095784 -860.063730425851 -0.000000037926 -860.063730431662 -0.000000005811 -860.063730433740 -0.000000002078 -860.063730434062 -0.000000000322 -860.063730434126 -0.000000000064 -860.063730434 22 8.571286938605e+02 -4.647876844742e+03 1.610846766400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06365814e+00 -2.32578268e-01 2.81384370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 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 -0.004727459 -0.016639587 0.009237180 0.016571707 0.061375052 -0.028921720 -0.058329246 0.064934359 -0.041190481 -0.025143418 -0.082834371 0.042236177 0.069449137 0.014865111 -0.000855799 -0.003526063 -0.000450645 0.000637724 -0.002056092 0.008653819 -0.005764442 0.003688645 0.013181016 0.002300868 0.007136964 -0.006761547 0.001179388 -0.003396428 -0.002117241 -0.003469223 0.004273440 0.003388522 -0.001568093 -0.025238828 -0.041505194 0.017857887 0.010619780 0.006281254 -0.001900785 0.000445607 0.008687646 -0.004552756 0.004013602 -0.009860804 0.005624266 -0.010400536 0.008131068 -0.005483590 -0.006106603 -0.011109397 0.005401615 0.006613153 0.001545796 -0.000138392 0.004258740 -0.009090132 0.006077627 0.000968067 -0.000692979 -0.001322704 0.005390789 -0.002302937 0.001565243 -0.002825324 -0.002949960 0.004705454 0.005268663 -0.000444541 0.001381420 -0.000873506 -0.001579688 -0.003159091 -0.001760187 0.003129011 0.003779799 0.002087517 0.001549381 -0.005335255 -0.004689016 -0.000916480 -0.000760535 0.003553927 -0.005663264 0.002260343 0.000934766 0.000094202 -0.005116799 0.002194860 -0.005906081 0.002806344 0.002467731 0.004682289 0.002702591 0.001031479 -0.001361634 0.000865793 -0.001188426 0.001976487 -0.001160323 0.000073794 -0.002061389 0.001098994 -0.000781238 0.001772859 -0.001018726 0.082834371 0.017840234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.084210921399 -860.084240751917 -0.000029830518 -860.084338372372 -0.000097620456 -860.084336972562 0.000001399810 -860.084338440938 -0.000001468376 -860.084338214018 0.000000226920 -860.084338859119 -0.000000645101 -860.084338913037 -0.000000053918 -860.084338914397 -0.000000001360 -860.084338914405 -0.000000000008 -860.084338914468 -0.000000000063 -860.084338914 11 8.559976993187e+02 -4.602956972637e+03 1.589183800816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85926 0.94417 0.92617 1.02460 1.17636 1.21357 0.24971 0.36211 0.43255 1.13252 0.85915 0.97344 0.86331 1.28640 1.05562 1.03516 0.41678 0.27048 0.36228 1.13277 0.85882 0.99209 0.93099 1.18903 1.07183 1.02334 0.35234 0.31111 0.33962 1.13277 0.85882 0.99201 0.93060 1.33123 0.93162 1.02165 0.42957 0.23596 0.33902 1.15967 0.83046 0.89545 0.64627 1.00376 0.94778 0.95527 0.17502 0.10769 0.25134 1.17465 0.81383 0.75564 0.47946 0.62043 0.91349 0.91249 -0.01531 -0.04372 -0.00887 1.17433 0.81413 0.72271 0.57761 0.86157 0.91081 0.84258 0.01393 0.10306 0.05363 1.17421 0.81428 0.72326 0.71891 0.92378 0.89218 0.90856 0.21747 0.16969 0.21003 1.17421 0.81424 0.72386 0.71860 0.92643 0.88422 0.91336 0.22352 0.16442 0.22062 1.17424 0.81430 0.72295 0.70514 0.92285 0.88331 0.90085 0.23156 0.16383 0.20768 1.17425 0.81430 0.72255 0.71489 0.85959 0.92213 0.92409 0.13618 0.23806 0.23589 1.17459 0.81387 0.80329 0.23293 0.89819 0.80848 0.75057 0.04200 0.11234 0.14795 1.17438 0.81381 0.75565 0.51051 0.89392 0.89462 0.80564 -0.06366 -0.12780 0.12467 1.17440 0.81399 0.75435 0.57654 0.91551 0.91053 0.78078 0.02768 0.17125 0.19770 1.17439 0.81397 0.75387 0.58209 0.93405 0.89077 0.78225 0.06059 0.12275 0.20068 1.17438 0.81403 0.75513 0.56556 0.94560 0.88456 0.78552 0.11432 0.11874 0.19403 1.17438 0.81404 0.75523 0.55847 0.92068 0.90850 0.78625 0.06972 0.16292 0.19557 1.17443 0.81398 0.77207 0.35950 0.77624 0.92598 0.86076 -0.06965 -0.12239 0.12175 0.51336 0.22613 0.50741 0.22784 0.50973 0.26713 0.50835 0.26648 0.50953 0.27254 0.51059 0.24728 0.50918 0.26215 0.51040 0.27148 0.51099 0.25742 0.51135 0.27820 0.50989 0.26887 0.51153 0.27709 0.51290 0.25495 0.50793 0.20994 0.50976 0.20908 0.50598 0.20370 0.50616 0.20538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N 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 -0.320891 -0.255135 -0.201955 -0.203244 0.027276 0.397900 -0.074343 -0.752375 -0.763479 -0.726720 -0.741925 0.215789 0.218248 -0.322721 -0.315421 -0.351864 -0.345752 0.387317 0.260512 0.264755 0.223135 0.225179 0.217927 0.242132 0.228663 0.218127 0.231582 0.210451 0.221240 0.211384 0.232147 0.282126 0.281163 0.290317 0.288456 0.00000 2.32207129e+00 -2.76115561e-01 3.12493826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9021 -0.7018 0.7943 5.9965 -128.0831 -108.5192 -104.9056 -8.0149 2.8020 -0.1546 -14.2471 5.3168 8.9303 -8.0149 2.8020 -0.1546 211.9801 2.1317 -4.4373 -22.0656 25.9296 3.5923 -14.9422 2.5216 0.2593 0.9958 -8816.4440 -799.1400 -612.8788 -164.8513 27.2271 -62.7681 37.0565 3.1966 45.4106 -1445.5202 -1339.7856 -236.1133 45.3032 28.6425 -6.5303 0 -860.0843389 9.207E-9 2.757E-5 -10.5923983,3.9529042,6.6394942,-5.9588989,2.083213,-0.1149353 C01 [X(C13H17N1O4)] 2.3220713 -0.2761156 0.3124938 @ -0.000046443 0.000034712 0.000060472 -0.000001862 -0.000020846 -0.000005510 0.000040627 -0.000024492 0.000032402 0.000024416 0.000048290 -0.000007329 -0.000122919 -0.000030475 -0.000004777 0.000012507 -0.000023207 -0.000005753 0.000026838 0.000022678 -0.000020122 0.000026841 0.000010961 -0.000025908 0.000017483 -0.000004663 -0.000020874 -0.000002424 -0.000013762 -0.000005697 -0.000009348 -0.000020191 0.000020100 -0.000013472 0.000031979 -0.000002068 -0.000019021 -0.000010858 0.000001054 0.000026136 -0.000012787 0.000016023 0.000005437 0.000020402 -0.000012137 -0.000066588 -0.000028178 0.000011490 -0.000059195 0.000007609 -0.000003764 0.000154364 0.000040723 0.000005531 -0.000017745 -0.000006664 -0.000009445 0.000004075 -0.000013226 -0.000004314 0.000012484 0.000007545 -0.000017040 0.000015208 -0.000007483 0.000003132 -0.000018787 0.000011723 0.000017001 0.000010555 -0.000002770 -0.000005458 -0.000002528 -0.000006169 -0.000011162 0.000003063 -0.000003332 0.000004056 0.000034732 -0.000013222 -0.000021679 -0.000012396 -0.000013499 0.000004965 -0.000014042 0.000007384 -0.000006127 -0.000010086 0.000003155 -0.000022412 0.000001916 0.000001020 0.000021024 -0.000006214 -0.000001268 -0.000000937 -0.000004268 0.000001831 0.000005077 0.000004640 0.000004850 0.000004608 0.000006016 0.000002228 0.000005579 234.14339999999987 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000270444 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2391.inp" -scrdir="/scratch/" chk=000270444-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 000270444 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000412 0.000073 0.093663 0.029152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.6911211394 214 500 214 67 67 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350661 0.000000 7.328823 7.037840 0.000000 6.940916 7.396443 2.280839 0.000000 6.450954 6.532364 1.290754 1.290947 0.000000 1.540652 2.944377 8.849101 8.469672 7.990541 0.000000 2.519409 3.118507 9.360067 9.158862 8.594423 1.565419 0.000000 2.495887 3.056356 9.337587 9.136856 8.570857 1.542716 2.593174 0.000000 2.379586 4.375716 9.479270 8.734056 8.473942 1.537544 2.602900 2.540093 0.000000 2.969224 3.866271 9.122366 8.778664 8.311596 2.596639 1.547738 3.971514 3.109278 0.000000 3.912364 4.397463 10.900574 10.685488 10.137134 2.577024 1.550113 3.099821 3.182449 2.539463 0.000000 1.382862 1.258030 6.483025 6.502527 5.787106 2.556402 3.106104 3.059867 3.714646 3.576704 4.561422 0.000000 2.383177 2.431695 5.020074 5.019081 4.283550 3.854572 4.452677 4.415116 4.708347 4.568880 5.964588 1.504404 0.000000 3.685189 2.859574 4.180685 4.803894 3.779831 5.047442 5.454693 5.420823 6.055405 5.581431 6.940670 2.503132 1.419173 0.000000 2.760614 3.710578 4.806421 4.181092 3.781684 4.289406 5.072808 5.040286 4.694744 4.950337 6.569809 2.559022 1.419196 2.459498 0.000000 4.834559 4.265683 2.775096 3.653272 2.496837 6.289654 6.744038 6.714926 7.140898 6.706457 8.259637 3.806396 2.451487 1.406419 2.842109 0.000000 4.168134 4.880588 3.652550 2.774219 2.496142 5.695494 6.437542 6.409675 6.022807 6.188296 7.949144 3.843113 2.449988 2.838334 1.407577 2.474984 0.000000 4.998209 5.074365 2.382525 2.382667 1.487175 6.533275 7.137826 7.110801 7.100709 6.942236 8.676515 4.300024 2.796375 2.421853 2.424593 1.412627 1.412386 0.000000 2.729283 2.397894 8.996143 9.064528 8.360364 2.151754 1.106330 2.754887 3.509268 2.165158 2.159458 2.788420 4.183664 4.948137 5.080767 6.296985 6.402768 6.895603 0.000000 2.869606 2.486864 9.175985 9.247005 8.541697 2.201230 2.767271 1.101244 3.506750 4.213190 3.306865 2.931553 4.346282 5.108418 5.246371 6.466414 6.576605 7.072950 2.478463 0.000000 3.450340 4.062330 10.433978 10.173813 9.646955 2.179674 2.958009 1.104056 2.745926 4.384649 2.890205 4.132809 5.501458 6.519889 6.061864 7.817938 7.437929 8.191569 3.282708 1.794483 0.000000 2.629905 3.390422 8.995517 8.707365 8.198636 2.183090 3.534271 1.104535 2.810877 4.758616 4.153275 3.180436 4.289099 5.308797 4.765282 6.496515 6.057311 6.790177 3.697665 1.793520 1.782433 0.000000 3.378485 5.124064 10.572503 9.833033 9.575923 2.181363 2.883502 2.840710 1.103406 3.501029 2.881495 4.642146 5.748422 7.060611 5.795596 8.194063 7.126057 8.196430 3.870644 3.823352 2.598394 3.255638 0.000000 2.594422 4.747465 9.266802 8.379932 8.210905 2.193433 2.856861 3.504138 1.102287 2.767114 3.575550 3.936822 4.717316 6.094000 4.501429 7.071147 5.746548 6.898326 3.821911 4.363956 3.793005 3.784513 1.791585 0.000000 2.603634 4.691286 9.282283 8.419924 8.235942 2.178560 3.549890 2.731550 1.103602 4.104284 4.171926 3.910235 4.711794 6.078206 4.527629 7.068214 5.780044 6.916200 4.318007 3.773295 2.991633 2.548934 1.787347 1.787882 0.000000 3.920397 4.330012 9.576302 9.393843 8.860675 3.540443 2.184612 4.761767 4.160536 1.105123 2.807289 4.273954 5.237642 6.061320 5.743533 7.176022 6.908678 7.525139 2.454980 4.821765 5.112809 5.642320 4.423426 3.833011 5.182487 0.000000 2.563970 3.545145 8.084037 7.715935 7.260560 2.808437 2.211582 4.238012 3.346323 1.104133 3.515771 3.025268 3.732842 4.740348 4.023489 5.761844 5.184683 5.924540 2.567929 4.450920 4.869975 4.843337 4.019065 2.863628 4.158910 1.785650 0.000000 3.477433 4.811645 9.754195 9.174615 8.847677 2.955126 2.209644 4.391084 2.897572 1.105981 2.768907 4.364705 5.273168 6.407559 5.404908 7.459560 6.613212 7.523860 3.098318 4.853303 4.635302 5.115270 3.118218 2.316357 3.924012 1.781653 1.789117 0.000000 4.697698 4.877929 11.341700 11.235798 10.641285 3.528889 2.181880 4.086230 4.182274 2.740744 1.105159 5.175700 6.540179 7.396213 7.219023 8.707446 8.557217 9.198936 2.493194 4.102074 3.911615 5.166740 3.894697 4.408491 5.213939 2.552273 3.780829 3.035704 0.000000 4.274056 5.222963 11.426843 11.002144 10.570917 2.879741 2.212708 3.530291 2.908704 2.828150 1.105906 5.175337 6.499407 7.606182 6.897655 8.870361 8.267550 9.135768 3.097908 4.016147 3.145906 4.460029 2.314003 3.210774 3.914122 3.224186 3.830076 2.605122 1.781061 0.000000 4.261392 4.464896 11.265867 11.148389 10.546083 2.842826 2.219075 2.768773 3.571161 3.517922 1.104108 4.803675 6.283739 7.193519 6.993549 8.560424 8.392536 9.064123 2.512839 2.847048 2.315188 3.834807 3.181594 4.224161 4.388081 3.799329 4.392672 3.818269 1.780454 1.792802 0.000000 4.020750 2.504549 4.860773 5.786136 4.676479 5.171069 5.402086 5.367372 6.380229 5.688321 6.798418 2.667228 2.166228 1.094285 3.439822 2.183604 3.932208 3.426896 4.701501 4.842951 6.436351 5.372305 7.301099 6.528904 6.496893 6.038412 4.979804 6.627892 7.168899 7.588575 6.954100 0.000000 2.397391 4.023197 5.782630 4.852247 4.671369 3.793087 4.714282 4.681875 3.881855 4.556450 6.127981 2.769478 2.171805 3.442726 1.092567 3.934479 2.178668 3.424627 4.955680 5.107486 5.605788 4.396466 4.981146 3.608604 3.655279 5.474460 3.717355 4.815777 6.855376 6.297462 6.597778 4.328859 0.000000 5.822701 4.946523 2.428631 3.973481 2.691948 7.229065 7.595924 7.568741 8.162990 7.576565 9.086811 4.693487 3.454676 2.191469 3.934468 1.092818 3.453288 2.170696 7.044458 7.209571 8.670119 7.367427 9.198310 8.117473 8.108916 7.950505 6.650449 8.386984 9.470448 9.763879 9.349705 2.552229 5.026964 0.000000 4.837700 5.858967 3.971037 2.425705 2.689606 6.308573 7.115976 7.090793 6.392674 6.761467 8.589196 4.746338 3.453312 3.930726 2.191735 3.452841 1.092876 2.169716 7.210583 7.382838 8.064082 6.680507 7.480915 6.013888 6.064142 7.525541 5.759850 7.035393 9.228667 8.789654 9.080233 5.024794 2.544191 4.335116 0.000000 C13H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:10,11,8,9,14,15,16,17,7,13,18,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1419976 0.1609517 0.1548975 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= 10153 NPrTT= 51789 LenC2= 8787 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.08D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.536872113672 -859.598504194852 -0.061632081181 -857.259037812339 2.339466382513 -859.841497954900 -2.582460142562 -859.898551732065 -0.057053777165 -859.874739613330 0.023812118735 -860.032268402430 -0.157528789101 -860.042834068474 -0.010565666043 -860.076331710129 -0.033497641655 -860.083667006498 -0.007335296369 -860.083974696384 -0.000307689886 -860.084019823440 -0.000045127056 -860.084260316532 -0.000240493092 -860.084225806055 0.000034510477 -860.084264152444 -0.000038346389 -860.084266156049 -0.000002003605 -860.084266229729 -0.000000073680 -860.084266250286 -0.000000020557 -860.084266256875 -0.000000006589 -860.084266259551 -0.000000002676 -860.084266259782 -0.000000000231 -860.084266259800 -0.000000000018 -860.084266260 22 8.559979407745e+02 -4.602957096822e+03 1.589183768649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 5.00D+02 1.36D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 6.15D+02 6.10D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.39D+00 1.31D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.11D-03 4.37D-03. 67 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.08D-07 2.88D-05. 11 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.64D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 3.49D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.453 -2.996 159.165 -7.992 -3.445 103.216 408.678 -6.088 404.920 -20.586 -16.373 155.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2280.400S 2018-03-17T00:48:15.000+01:00 -18.81307 -18.80739 -18.80733 -18.77050 -14.21778 -10.04400 -9.98736 -9.98418 -9.95612 -9.94739 -9.94706 -9.94374 -9.94247 -9.91401 -9.89897 -9.89588 -9.89405 -9.88891 -1.11658 -1.01338 -0.96136 -0.93979 -0.82779 -0.76647 -0.75029 -0.71613 -0.69579 -0.66633 -0.64000 -0.62044 -0.59454 -0.58463 -0.55853 -0.53842 -0.51231 -0.48878 -0.47532 -0.46212 -0.45724 -0.43556 -0.43190 -0.42840 -0.41674 -0.41184 -0.41009 -0.40599 -0.38661 -0.37320 -0.37022 -0.36207 -0.35803 -0.35286 -0.34396 -0.33793 -0.33662 -0.32627 -0.31870 -0.30171 -0.29484 -0.28885 -0.27658 -0.26740 -0.26622 -0.26312 -0.26075 -0.24511 -0.23534 -0.14921 -0.09127 -0.07285 -0.01176 0.02917 0.05041 0.06481 0.08192 0.09062 0.09446 0.10281 0.10620 0.11056 0.11575 0.12355 0.12657 0.13350 0.13760 0.14238 0.14461 0.14936 0.15110 0.15778 0.16489 0.17062 0.17455 0.18265 0.18962 0.19198 0.19826 0.20213 0.21058 0.22480 0.23381 0.23575 0.24791 0.25063 0.25903 0.26430 0.28009 0.28519 0.29698 0.30267 0.30511 0.31219 0.31296 0.31848 0.31894 0.33165 0.33694 0.33832 0.34659 0.34952 0.36142 0.36532 0.37055 0.38170 0.38704 0.39173 0.40007 0.40722 0.41549 0.42659 0.44845 0.45285 0.46123 0.46941 0.47566 0.49099 0.50519 0.51720 0.52234 0.53845 0.55317 0.55507 0.57633 0.58913 0.59727 0.61262 0.62371 0.63806 0.66543 0.67126 0.67750 0.69065 0.72485 0.74297 0.76437 0.80937 0.82816 0.84729 0.86234 0.88105 0.88973 0.89882 0.90191 0.92781 0.94313 0.95270 0.95605 0.97890 1.01813 1.03343 1.03530 1.04237 1.06010 1.07056 1.08790 1.10859 1.12092 1.13023 1.15008 1.16266 1.18040 1.19647 1.20927 1.23066 1.24825 1.26530 1.29269 1.33155 1.34281 1.37094 1.38546 1.44463 1.53701 1.70064 1.73597 1.80690 22.24271 22.46178 22.46551 22.54153 22.55788 22.57954 22.62663 22.63361 22.63567 22.64909 22.67074 22.69118 22.74394 31.33474 41.44194 41.54210 41.54692 41.56380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N 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 -0.320962 -0.255120 -0.201960 -0.203249 0.027328 0.398107 -0.074159 -0.752405 -0.763662 -0.726682 -0.741925 0.215742 0.218286 -0.322719 -0.315350 -0.351813 -0.345722 0.387183 0.260460 0.264761 0.223111 0.225174 0.217953 0.242149 0.228691 0.218112 0.231537 0.210419 0.221224 0.211344 0.232115 0.282164 0.281096 0.290295 0.288477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.320962 -0.255120 -0.201960 -0.203249 0.027328 0.398107 0.186301 -0.039359 -0.074869 -0.066614 -0.077242 0.215742 0.218286 -0.040555 -0.034253 -0.061518 -0.057245 0.387183 0.00000 2.31764632e+00 4.08577505e-01 -1.67423286e-01 2.50453130e+02 -2.99624428e+00 1.59165084e+02 -7.99229955e+00 -3.44490648e+00 1.03215701e+02 -20.8491 -10.6879 -0.0007 -0.0005 -0.0004 4.0691 26.2700 31.2209 40.0734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7241 31.1230 39.7719 65.2280 75.9239 89.9258 110.8453 170.1871 175.3886 199.0186 217.5261 227.8032 233.9585 241.9614 267.6654 281.6159 286.6824 330.2097 339.8546 374.3089 377.6510 410.3639 428.9648 457.5623 488.2620 498.5596 520.8839 539.6657 623.0633 652.1423 671.8532 686.1736 691.4571 765.0304 766.7308 775.8481 821.8697 864.4362 887.5536 888.8960 918.8102 927.3723 935.7392 960.1028 996.0763 1004.1605 1004.9882 1012.2704 1067.3378 1079.2596 1089.9829 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