Gaussian 09 GINC-KIMIK2072 CBGUSER 000250130 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26053.inp" -scrdir="/scratch/" chk=000250130.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 000250130 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 14 14 14 15 15 16 16 17 17 18 7 13 11 34 13 5 7 19 20 14 21 22 8 10 15 23 24 12 16 10 11 13 25 12 26 27 28 29 17 30 18 31 18 32 33 1.4625 1.3761 1.3695 0.9917 1.2063 1.5329 1.525 1.1083 1.1106 1.5267 1.1085 1.1079 1.423 1.4281 1.4314 1.1036 1.1045 1.425 1.4329 1.3764 1.4331 1.4871 1.0933 1.3796 1.0852 1.0967 1.0961 1.0958 1.3716 1.09 1.3716 1.0886 1.4268 1.0884 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 5 7 7 19 4 4 4 14 14 21 8 8 10 1 1 1 4 4 23 6 6 12 10 10 11 6 6 9 2 2 9 8 8 11 1 1 3 5 5 5 27 27 28 6 6 17 8 8 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 34 7 19 20 19 20 20 14 21 22 21 22 22 10 15 15 4 23 24 23 24 24 12 16 16 11 13 13 9 25 25 9 12 12 11 26 26 3 9 9 27 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 117.8571 112.2653 111.1814 110.5806 110.3468 109.6958 109.5334 105.3381 111.4607 109.8623 110.0361 109.5958 109.6594 106.0827 119.5149 119.2443 121.2408 109.058 108.987 100.9831 112.7892 113.3915 110.9013 119.5001 118.9977 121.502 118.7926 120.7679 120.4323 120.891 118.8508 120.258 114.9132 123.037 122.0488 119.246 119.2411 121.5129 122.4805 108.5108 128.9497 111.5563 111.6716 111.2022 107.3068 107.3954 107.478 120.5143 118.6251 120.8606 120.3477 118.6375 121.0148 120.2146 121.0198 118.7656 120.6814 120.7697 118.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 34 34 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 10 10 15 15 8 8 15 15 8 8 10 10 6 6 16 16 6 6 12 12 11 11 13 13 10 10 13 13 10 10 11 11 2 2 9 9 6 6 30 30 8 8 31 31 15 15 32 32 1 1 1 1 1 2 2 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 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 13 13 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 4 23 24 3 9 9 12 14 21 22 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 12 16 12 16 9 25 9 25 17 30 17 30 11 26 11 26 18 31 18 31 6 25 6 25 2 12 2 12 1 3 1 3 8 26 8 26 18 32 18 32 17 33 17 33 16 33 16 33 79.7402 -43.7811 -160.5955 4.1618 -178.4027 178.4068 -1.945 179.6107 57.9308 -58.5093 -58.2765 -179.9564 63.6035 57.8655 -63.8145 179.7454 170.1882 -68.5795 58.5311 47.5636 168.7958 -64.0936 -67.5939 53.6384 -179.251 -59.9619 60.1156 -179.8317 61.8724 -178.0501 -57.9974 177.9405 -61.9821 58.0706 -0.1952 179.9221 179.8138 -0.0689 -0.3702 179.7718 179.6207 -0.2374 0.0494 -179.9704 -179.9415 0.0388 0.1917 -179.6902 -179.9287 0.1894 0.0403 -179.9425 -179.8399 0.1773 0.9052 -179.2387 -178.1245 1.7316 178.733 -0.9191 -2.234 178.114 -79.8733 97.3448 101.1129 -81.669 -179.2598 0.6193 0.3638 -179.7571 0.0001 179.9791 -179.9796 -0.0007 0.0093 -179.9846 179.9917 -0.0022 -0.03 179.964 179.9906 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 9870 NPrTT= 50512 LenC2= 8439 LenP2D= 27221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00296 0.00329 0.00409 0.00772 0.01287 0.01572 0.01712 0.01726 0.01731 0.01860 0.01931 0.01940 0.02035 0.02061 0.02073 0.02083 0.02098 0.02167 0.02259 0.02281 0.02306 0.03565 0.03691 0.04618 0.04854 0.05111 0.05399 0.05508 0.05586 0.05882 0.08169 0.08296 0.11670 0.12087 0.12151 0.13768 0.14136 0.15837 0.15987 0.15999 0.16000 0.16000 0.16002 0.16010 0.16022 0.16126 0.20204 0.21779 0.21933 0.22000 0.22353 0.22952 0.23028 0.23868 0.24029 0.24569 0.24810 0.26300 0.29366 0.29699 0.29962 0.31695 0.32552 0.32764 0.32815 0.32910 0.33098 0.33196 0.33815 0.34086 0.34151 0.34392 0.34734 0.34778 0.34873 0.34917 0.34999 0.35253 0.35440 0.37408 0.38638 0.38936 0.39505 0.39947 0.41298 0.41452 0.44260 0.47398 0.48644 0.48792 0.49156 0.50181 0.51179 0.54868 0.93535 RFO step: Lambda=-1.65903134D-07. 1 2 3 0.00099275 0.00000173 0.00000000 0.00000115 0.00000008 0.00000008 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 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 2.81712 2.66803 2.63974 1.87292 2.36604 2.92395 2.90081 2.09283 2.09016 2.91777 2.09533 2.09650 2.73788 2.69656 2.71084 2.08894 2.08506 2.69884 2.71089 2.65301 2.73302 2.82310 2.06670 2.64681 2.07632 2.08983 2.09036 2.08879 2.63829 2.07194 2.63983 2.07201 2.70782 2.06938 2.07061 2.02087 1.92399 1.94808 1.91557 1.91338 1.90697 1.90334 1.87500 1.95995 1.90878 1.91225 1.91049 1.91090 1.85872 2.07188 2.08244 2.12887 1.94086 1.90000 1.81278 1.93396 1.94850 1.92388 2.07122 2.07396 2.13800 2.06352 2.09362 2.12585 2.13796 2.08582 2.05939 2.05805 2.12333 2.10156 2.12010 2.07520 2.08787 2.13250 1.92707 2.22338 1.93540 1.93717 1.94404 1.87941 1.88255 1.88272 2.10587 2.07465 2.10266 2.10413 2.07967 2.09939 2.09447 2.10089 2.08783 2.10550 2.09379 2.08390 1.49878 -0.63673 -2.68632 0.00371 3.12343 -3.13190 -0.01382 -3.13838 1.02031 -1.01092 -1.02152 3.13717 1.10594 1.03402 -1.09048 -3.12171 3.07793 -1.08951 1.06216 0.95609 3.07184 -1.05969 -1.08862 1.02713 -3.10440 -1.04527 1.04298 3.14115 1.07826 -3.11668 -1.01851 3.10968 -1.08525 1.01292 -0.00555 3.14099 3.13646 -0.00019 -0.00764 3.13915 3.13353 -0.00287 0.00012 -3.14153 -3.14104 0.00049 0.00857 -3.12814 -3.13816 0.00832 0.00011 -3.14115 -3.13634 0.00559 0.01738 -3.12933 -3.10317 0.03331 3.10425 -0.01414 -0.05880 3.10599 -0.28962 2.82867 2.87379 -0.29110 -3.11618 0.02049 0.00133 3.13800 0.00003 3.14131 -3.14150 -0.00023 0.00005 -3.14132 3.14130 -0.00007 -0.00012 3.14125 -3.14139 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00000 0.00002 -0.00009 0.00007 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00003 -0.00003 0.00000 0.00002 -0.00009 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00008 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00024 -0.00003 -0.00018 -0.00010 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00018 0.00018 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00000 0.00005 -0.00008 0.00012 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00020 -0.00021 -0.00015 -0.00034 -0.00015 0.00108 0.00160 -0.00083 -0.00080 -0.00083 -0.00080 -0.00076 -0.00080 -0.00075 -0.00071 -0.00074 0.00007 0.00012 0.00013 0.00005 0.00010 0.00011 0.00000 0.00005 0.00006 -0.00024 -0.00025 -0.00024 -0.00031 -0.00032 -0.00031 -0.00024 -0.00025 -0.00024 -0.00009 -0.00014 0.00007 0.00001 0.00004 -0.00026 -0.00013 -0.00043 0.00006 -0.00013 0.00022 0.00004 0.00000 0.00010 0.00006 0.00015 -0.00004 -0.00002 -0.00010 -0.00007 0.00010 0.00040 0.00035 0.00065 0.00032 -0.00019 0.00006 -0.00045 0.00051 0.00071 0.00078 0.00097 -0.00039 -0.00049 0.00014 0.00004 -0.00010 -0.00016 0.00008 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00008 0.00007 0.00013 0.00012 -0.00003 0.00005 0.00014 -0.00001 0.00010 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00008 -0.00019 0.00013 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00007 -0.00022 -0.00026 -0.00008 0.00004 0.00004 0.00021 0.00007 -0.00009 0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00015 -0.00001 0.00002 0.00009 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00029 -0.00029 -0.00002 0.00000 0.00002 -0.00017 0.00012 0.00005 -0.00001 0.00001 -0.00001 0.00014 0.00017 -0.00030 0.00000 -0.00002 -0.00004 0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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-0.00015 -0.00021 -0.00027 -0.00008 0.00002 0.00007 0.00016 0.00013 -0.00013 0.00002 0.00000 0.00000 0.00005 0.00007 -0.00002 0.00000 0.00003 0.00024 -0.00018 -0.00019 -0.00008 0.00011 0.00010 0.00003 -0.00002 -0.00001 0.00001 0.00011 -0.00012 -0.00004 0.00002 0.00002 -0.00019 0.00012 0.00007 -0.00006 0.00001 0.00004 0.00005 0.00029 -0.00033 -0.00001 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00090 -0.00083 -0.00076 0.00017 0.00031 0.00437 0.00468 -0.00138 -0.00132 -0.00141 -0.00153 -0.00146 -0.00156 -0.00142 -0.00135 -0.00144 -0.00008 -0.00021 -0.00006 0.00015 0.00002 0.00017 -0.00013 -0.00025 -0.00011 -0.00095 -0.00095 -0.00098 -0.00101 -0.00101 -0.00104 -0.00090 -0.00090 -0.00093 0.00037 0.00004 0.00032 -0.00001 -0.00018 -0.00038 -0.00013 -0.00033 -0.00006 0.00010 -0.00011 0.00005 -0.00029 -0.00008 0.00006 0.00027 0.00003 0.00002 -0.00032 -0.00033 -0.00011 0.00009 -0.00026 -0.00007 0.00051 0.00020 0.00067 0.00036 0.00243 0.00259 0.00228 0.00243 -0.00032 -0.00053 0.00000 -0.00021 0.00011 0.00002 -0.00005 -0.00014 0.00002 -0.00006 0.00003 -0.00005 -0.00009 -0.00002 0.00000 0.00007 2.81712 2.66806 2.63988 1.87292 2.36605 2.92394 2.90081 2.09284 2.09015 2.91776 2.09535 2.09648 2.73790 2.69656 2.71081 2.08896 2.08507 2.69881 2.71087 2.65308 2.73281 2.82320 2.06667 2.64679 2.07632 2.08985 2.09039 2.08880 2.63830 2.07195 2.63983 2.07203 2.70781 2.06939 2.07062 2.02072 1.92377 1.94781 1.91548 1.91340 1.90705 1.90349 1.87513 1.95982 1.90880 1.91225 1.91049 1.91095 1.85879 2.07185 2.08244 2.12889 1.94109 1.89982 1.81259 1.93388 1.94862 1.92398 2.07125 2.07394 2.13799 2.06353 2.09372 2.12574 2.13792 2.08583 2.05942 2.05786 2.12345 2.10164 2.12004 2.07522 2.08791 2.13255 1.92735 2.22305 1.93539 1.93717 1.94400 1.87942 1.88260 1.88272 2.10590 2.07463 2.10266 2.10415 2.07968 2.09935 2.09445 2.10087 2.08787 2.10549 2.09376 2.08394 1.49788 -0.63756 -2.68708 0.00388 3.12374 -3.12753 -0.00913 -3.13976 1.01899 -1.01233 -1.02304 3.13571 1.10439 1.03260 -1.09183 -3.12315 3.07785 -1.08971 1.06209 0.95624 3.07186 -1.05952 -1.08875 1.02687 -3.10451 -1.04623 1.04203 3.14017 1.07725 -3.11768 -1.01955 3.10879 -1.08614 1.01200 -0.00518 3.14102 3.13678 -0.00020 -0.00782 3.13877 3.13340 -0.00320 0.00006 -3.14143 -3.14115 0.00054 0.00828 -3.12822 -3.13810 0.00859 0.00014 -3.14113 -3.13666 0.00526 0.01727 -3.12925 -3.10342 0.03324 3.10476 -0.01394 -0.05813 3.10635 -0.28719 2.83127 2.87607 -0.28866 -3.11650 0.01997 0.00132 3.13779 0.00014 3.14132 -3.14155 -0.00037 0.00007 -3.14138 3.14133 -0.00012 -0.00021 3.14123 -3.14140 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.005582 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.686336e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 14 14 14 15 15 16 16 17 17 18 7 13 11 34 13 5 7 19 20 14 21 22 8 10 15 23 24 12 16 10 11 13 25 12 26 27 28 29 17 30 18 31 18 32 33 1.4908 1.4119 1.3969 0.9911 1.2521 1.5473 1.535 1.1075 1.1061 1.544 1.1088 1.1094 1.4488 1.427 1.4345 1.1054 1.1034 1.4282 1.4345 1.4039 1.4463 1.4939 1.0937 1.4006 1.0987 1.1059 1.1062 1.1053 1.3961 1.0964 1.3969 1.0965 1.4329 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 11 5 5 5 7 7 19 4 4 4 14 14 21 8 8 10 1 1 1 4 4 23 6 6 12 10 10 11 6 6 9 2 2 9 8 8 11 1 1 3 5 5 5 27 27 28 6 6 17 8 8 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 34 7 19 20 19 20 20 14 21 22 21 22 22 10 15 15 4 23 24 23 24 24 12 16 16 11 13 13 9 25 25 9 12 12 11 26 26 3 9 9 27 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 115.7874 110.2364 111.6165 109.754 109.6286 109.2616 109.0532 107.4297 112.2971 109.3649 109.5638 109.4629 109.4863 106.4967 118.7097 119.3152 121.9751 111.203 108.8617 103.8648 110.8078 111.6409 110.2302 118.6719 118.8293 122.4981 118.2309 119.9553 121.8024 122.4963 119.5086 117.9944 117.9177 121.6579 120.4106 121.4728 118.9004 119.6262 122.1831 110.4127 127.3905 110.8903 110.9918 111.3854 107.6825 107.8622 107.8718 120.6577 118.8685 120.4738 120.5575 119.1563 120.2862 120.0042 120.3719 119.6239 120.636 119.9654 119.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 13 13 7 7 34 34 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 10 10 15 15 8 8 15 15 8 8 10 10 6 6 16 16 6 6 12 12 11 11 13 13 10 10 13 13 10 10 11 11 2 2 9 9 6 6 30 30 8 8 31 31 15 15 32 1 1 1 1 1 2 2 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 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 7 7 7 13 13 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 4 23 24 3 9 9 12 14 21 22 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 12 16 12 16 9 25 9 25 17 30 17 30 11 26 11 26 18 31 18 31 6 25 6 25 2 12 2 12 1 3 1 3 8 26 8 26 18 32 18 32 17 33 17 33 16 33 16 85.874 -36.4822 -153.9147 0.2123 178.9592 -179.4446 -0.7916 -179.8157 58.4592 -57.9213 -58.5285 179.7464 63.3659 59.2449 -62.4802 -178.8607 176.3524 -62.4241 60.857 54.7798 176.0033 -60.7156 -62.3735 58.85 -177.8689 -59.8897 59.7584 179.9747 61.7795 -178.5724 -58.3561 178.1718 -62.1802 58.0361 -0.3181 179.9652 179.7057 -0.011 -0.4376 179.8599 179.538 -0.1645 0.0071 -179.9964 -179.9684 0.0282 0.4909 -179.229 -179.8034 0.4767 0.0062 -179.9744 -179.6991 0.3203 0.9957 -179.2976 -177.7983 1.9085 177.8604 -0.8102 -3.3692 177.9603 -16.594 162.0711 164.6563 -16.6786 -178.5438 1.1741 0.0761 179.794 0.0019 179.9835 -179.9946 -0.013 0.0027 -179.9844 179.9832 -0.004 -0.0069 179.9803 -179.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442471 0.000000 2.265296 3.273940 0.000000 2.433293 4.295954 3.207709 0.000000 3.792507 5.772024 4.466245 1.532941 0.000000 4.372355 4.166631 4.653672 6.662295 8.125582 0.000000 1.462504 4.476230 2.722495 1.524965 2.522843 5.795017 0.000000 4.956598 3.699347 5.152785 7.002905 8.521583 1.423041 6.410399 0.000000 2.324704 2.362782 2.433504 4.357209 5.853654 2.439702 3.703301 2.836384 0.000000 3.076568 3.624596 3.355885 5.400408 6.827807 1.428098 4.448823 2.463104 1.376368 0.000000 3.297344 1.369533 3.301424 4.872445 6.404135 2.800011 4.615492 2.419699 1.433051 2.418265 0.000000 4.505147 2.416387 4.583570 6.198636 7.728628 2.460281 5.892636 1.425046 2.460692 2.828328 1.379570 0.000000 1.376062 2.763919 1.206310 3.116229 4.546788 3.808317 2.431710 4.322978 1.487068 2.489949 2.534530 3.811166 0.000000 4.956350 6.177659 5.402767 2.528466 1.526684 9.126470 3.881250 9.329821 6.779337 7.901011 7.063435 8.360666 5.555513 0.000000 5.434267 5.597927 5.776245 7.822001 9.225662 1.431355 6.791036 2.462516 3.749831 2.491695 4.231229 3.764487 4.981135 10.327323 0.000000 6.352685 4.908183 6.564062 8.393763 9.911250 2.460719 7.812425 1.432877 4.268848 3.766879 3.740648 2.493555 5.755485 10.684740 2.816933 0.000000 6.678715 6.411174 7.009548 9.030930 10.464456 2.433899 8.072612 2.823645 4.873486 3.741785 5.056291 4.248555 6.211184 11.506450 1.371627 2.431928 0.000000 7.074255 6.114817 7.349217 9.284234 10.774333 2.816409 8.524768 2.433221 5.081727 4.244432 4.852883 3.740822 6.538155 11.667554 2.426254 1.371644 1.426770 0.000000 2.588180 3.934808 3.752359 1.108331 2.184672 6.534469 2.166374 6.710891 4.323106 5.413567 4.591670 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85929 0.95179 0.87742 1.04203 1.15261 1.24182 0.22495 0.29243 0.46141 1.13225 0.85949 0.94534 0.89083 1.16986 1.25502 1.05127 0.39909 0.46034 0.25375 1.13246 0.85921 0.97498 0.83734 1.24357 1.14212 1.02390 0.35525 0.27503 0.34118 1.17426 0.81426 0.72730 0.60160 0.86986 0.92633 0.87944 0.04540 0.18754 0.11398 1.17427 0.81430 0.72354 0.60689 0.86045 0.91122 0.89223 0.07335 0.17501 0.12756 1.17429 0.81382 0.75367 0.42139 0.91812 0.81400 0.89983 -0.08184 0.13447 -0.23021 1.17442 0.81413 0.75123 0.61479 0.68091 0.96975 0.93825 0.02623 0.19821 0.13498 1.17433 0.81382 0.75750 0.42428 0.92321 0.79678 0.89828 -0.09475 0.11680 -0.25861 1.17422 0.81381 0.75111 0.42028 0.90608 0.84675 0.89737 -0.06937 0.14413 -0.13178 1.17434 0.81387 0.75150 0.57769 0.91686 0.78946 0.92156 0.15441 0.22979 0.23398 1.17439 0.81379 0.77299 0.33033 0.87934 0.81015 0.86559 0.03559 0.15730 0.01432 1.17422 0.81402 0.73917 0.55084 0.90860 0.84717 0.91585 0.17802 0.27325 0.22528 1.17449 0.81375 0.80117 0.25355 0.91017 0.81899 0.76743 0.10486 0.08391 0.16916 1.17423 0.81435 0.72655 0.67450 0.91127 0.91723 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0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246158 0.000000 2.333254 2.770674 0.000000 2.496797 5.597585 3.317383 0.000000 3.870803 6.932680 4.474611 1.547289 0.000000 4.133977 4.251769 4.920330 6.443012 7.930091 0.000000 1.490755 5.232573 2.741876 1.535043 2.549595 5.614941 0.000000 5.036854 3.752895 5.230122 7.225954 8.743665 1.448825 6.510545 0.000000 2.386727 2.436130 2.463961 4.513153 5.984512 2.481880 3.766168 2.878497 0.000000 2.714292 3.707642 3.674921 5.071810 6.539287 1.426958 4.194383 2.474178 1.403912 0.000000 3.735342 1.396892 3.042430 5.573614 7.028675 2.855608 5.004947 2.467820 1.446251 2.446116 0.000000 4.844551 2.442708 4.429254 6.820180 8.313991 2.474730 6.221893 1.428164 2.470660 2.819529 1.400630 0.000000 1.411863 2.888718 1.252053 3.237100 4.621157 3.839671 2.459060 4.371883 1.493922 2.509437 2.569176 3.846410 0.000000 5.063081 7.667229 5.493043 2.567284 1.544020 8.926035 3.929020 9.650266 6.981103 7.592150 7.886753 9.152186 5.697877 0.000000 4.998054 5.686219 6.164362 7.290304 8.724269 1.434512 6.415449 2.488394 3.796462 2.502399 4.290004 3.783443 5.010170 9.742549 0.000000 6.422986 4.952360 6.649226 8.613881 10.138832 2.482219 7.906195 1.434539 4.312654 3.778613 3.790432 2.509788 5.805736 11.017754 2.842927 0.000000 6.362800 6.505406 7.370352 8.635706 10.089539 2.459557 7.797185 2.856451 4.941410 3.773189 5.133610 4.284086 6.266924 11.065537 1.396121 2.458603 0.000000 6.973823 6.191150 7.575622 9.225938 10.731814 2.844147 8.455464 2.459060 5.145976 4.270798 4.926779 3.778346 6.599698 11.649386 2.450137 1.396938 1.432914 0.000000 2.701864 5.920788 3.988195 1.107480 2.186079 6.261426 2.168983 7.113122 4.636340 4.981631 5.730602 6.851250 3.616685 2.803496 6.984489 8.436692 8.299156 8.949921 0.000000 2.758203 4.892861 2.816399 1.106063 2.183408 6.418855 2.165236 6.994279 4.270854 5.088863 5.095588 6.393604 3.002514 2.806657 7.430451 8.391167 8.723296 9.148062 1.784296 0.000000 4.179336 6.918234 4.320760 2.182041 1.108804 8.287580 2.778784 9.030576 6.181249 6.868691 7.151170 8.496490 4.721618 2.180439 9.162876 10.453678 10.533722 11.119392 3.098713 2.529940 0.000000 4.142333 7.680816 5.159159 2.185071 1.109420 8.169135 2.777850 9.126017 6.440509 6.791657 7.618444 8.848597 5.133617 2.181201 8.808365 10.493870 10.189009 10.960867 2.541765 3.098620 1.777321 0.000000 2.123627 5.144493 2.416785 2.187208 2.828329 6.050264 1.105418 6.825455 4.004809 4.633126 5.105527 6.394149 2.575840 4.259062 6.948450 8.241017 8.310217 8.881923 3.094240 2.506333 2.602779 3.164507 0.000000 2.056229 6.158508 3.739278 2.196136 2.827380 5.892717 1.103364 6.963393 4.410680 4.524560 5.762986 6.873726 3.289934 4.261543 6.472244 8.302724 7.868170 8.687950 2.533673 3.097049 3.156883 2.601015 1.811870 0.000000 2.307921 4.578816 3.911768 4.667807 6.052264 2.183950 3.683574 3.467519 2.146723 1.093651 3.432799 3.913089 2.683671 7.180714 2.738151 4.661682 4.127622 4.916697 4.514300 4.919524 6.446428 6.144433 4.253112 3.777372 0.000000 5.833188 2.687224 5.126965 7.671842 9.144695 3.468684 7.156458 2.182571 3.465644 3.918229 2.165756 1.098740 4.732169 9.906535 4.666488 2.741166 4.928539 4.130913 7.732323 7.137960 9.283310 9.750459 7.262103 7.871624 5.011756 0.000000 5.239933 7.211570 5.248910 2.830305 2.196526 8.954170 4.253768 9.523809 6.872669 7.648960 7.601521 8.884081 5.612877 1.105891 9.892504 10.890145 11.178836 11.633248 3.163901 2.617859 2.542615 3.106498 4.469001 4.822679 7.390872 9.543335 0.000000 5.208790 7.946284 5.959778 2.830943 2.198023 8.841250 4.252970 9.611486 7.105220 7.577006 8.041612 9.219585 5.963287 1.106171 9.560784 10.925430 10.850102 11.477759 2.614391 3.170385 3.106949 2.547561 4.820155 4.477583 7.125707 9.996855 1.785986 0.000000 6.000887 8.654561 6.383598 3.532347 2.202363 9.952411 4.745893 10.703500 7.993696 8.597925 8.913212 10.200703 6.660813 1.105337 10.742956 12.080508 12.082180 12.699544 3.819924 3.821606 2.527748 2.526393 4.954229 4.952934 8.140329 10.953855 1.787357 1.787692 0.000000 4.792033 6.292946 6.312330 7.018907 8.369124 2.186022 6.096604 3.477056 4.131730 2.731005 4.922751 4.657615 5.102912 9.429615 1.096421 3.939335 2.168848 3.449633 6.662572 7.319816 8.854620 8.322549 6.704131 5.975731 2.509124 5.618192 9.698999 9.211154 10.384482 0.000000 7.203387 5.086598 7.139762 9.310828 10.838372 3.474674 8.666545 2.189235 4.956042 4.659258 4.142389 2.747171 6.433062 11.661545 3.939380 1.096459 3.454573 2.167620 9.175177 8.980590 11.110057 11.271610 8.936329 9.150376 5.617850 2.520467 11.444894 11.598838 12.732228 5.035792 0.000000 7.126414 7.584117 8.314741 9.365748 10.776777 3.454902 8.509391 3.951409 5.917818 4.665363 6.204410 5.379141 7.174279 11.761060 2.166642 3.442991 1.095070 2.191732 8.969298 9.542416 11.263250 10.785910 9.068256 8.463625 4.838587 6.005758 11.946295 11.492351 12.755282 2.505844 4.349459 0.000000 8.068500 7.110097 8.634201 10.307228 11.816484 3.939799 9.549931 3.452559 6.217818 5.366508 5.905063 4.669393 7.681570 12.713091 3.435775 2.163581 2.189813 1.095719 10.008147 10.217989 12.212395 12.041549 9.975123 9.770359 5.994991 4.839153 12.686183 12.517565 13.768570 4.347175 2.497191 2.512083 0.000000 5.221705 0.991105 3.720621 6.536912 7.857284 4.704711 6.221187 3.911408 3.273487 4.416313 1.972652 2.488727 3.874181 8.518854 6.116524 4.901690 6.759069 6.235747 6.833793 5.780953 7.828311 8.636524 6.115753 7.148586 5.373269 2.300862 7.995010 8.788174 9.503781 6.843460 4.818894 7.853268 7.055533 0.000000 0.9239453 0.1716829 0.1518140 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 50512 LenC2= 8400 LenP2D= 26960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.21D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.470107384160 -805.485888489983 -0.015781105823 -805.688504480531 -0.202615990549 -805.019084458029 0.669420022502 -805.768490869997 -0.749406411968 -805.825996991770 -0.057506121773 -805.829319296106 -0.003322304336 -805.829406519201 -0.000087223095 -805.829456500905 -0.000049981704 -805.829419243565 0.000037257340 -805.829418762336 0.000000481229 -805.829419694333 -0.000000931997 -805.829419760368 -0.000000066035 -805.829419817941 -0.000000057572 -805.829419820046 -0.000000002105 -805.829419820224 -0.000000000178 -805.829419820226 -0.000000000002 -805.829419820 17 8.026957355455e+02 -4.336496323922e+03 1.499614264697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20259876e-01 4.65078499e-01 7.38688689e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013089842 0.016701293 0.005314890 -0.018903720 -0.011382675 0.017831935 -0.024739442 -0.061154320 -0.023879327 -0.000847077 -0.003930245 0.000848916 -0.001435635 0.000790475 -0.002499216 -0.001675672 0.005549277 -0.014112233 -0.000662564 0.005916414 -0.000045777 0.006965100 -0.004055487 0.012430658 0.003900933 -0.006094557 0.007128726 0.007129456 0.004489374 -0.007151114 -0.000473169 0.002163981 -0.009282367 0.008151301 0.004552762 -0.006233457 0.020645999 0.044278617 0.018089703 -0.005452023 -0.000918096 0.001373908 -0.016590191 -0.001705428 -0.004153856 -0.012332142 -0.006369599 0.009095573 0.017143829 0.002673375 0.002326957 0.014522515 0.006781095 -0.008685499 -0.000668847 0.002969913 -0.001801987 -0.001442882 0.002197206 -0.002321336 0.000247177 -0.000506352 -0.000349626 0.000609345 0.000983350 0.000107796 -0.003415180 -0.000818723 -0.000607309 -0.007341464 -0.001859626 -0.000715385 -0.000693556 0.000406897 -0.001360193 0.001435863 -0.002697496 0.007646603 0.001496436 -0.005972631 -0.000205888 0.002522414 0.003322456 0.005204873 -0.006618439 0.000897430 -0.000267402 -0.001157960 0.001409434 -0.003958259 0.002029245 -0.001561816 0.004707607 0.002510734 0.002010272 -0.003516413 0.003455734 -0.000056293 0.001838185 -0.001405960 0.000989722 -0.002799686 0.061154320 0.010622166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.843229928468 -805.843298671439 -0.000068742971 -805.843297551858 0.000001119581 -805.843220011734 0.000077540124 -805.843218854407 0.000001157327 -805.843220481722 -0.000001627315 -805.843220510046 -0.000000028324 -805.843220526939 -0.000000016893 -805.843220527648 -0.000000000709 -805.843220527811 -0.000000000163 -805.843220527800 0.000000000011 -805.843220528 11 8.018476452267e+02 -4.299905811633e+03 1.481915204738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798786 -18.792602 -18.748678 -10.021494 -9.983778 -9.944979 -9.932084 -9.930049 -9.922960 -9.919764 -9.916268 -9.915152 -9.914495 -9.913393 -9.912290 -9.893910 -9.890176 -9.880835 -0.994212 -0.980363 -0.917025 -0.804770 -0.757942 -0.722400 -0.712371 -0.690296 -0.665708 -0.652680 -0.600291 -0.588717 -0.562391 -0.549906 -0.522645 -0.511064 -0.500977 -0.473050 -0.467961 -0.429445 -0.424643 -0.409361 -0.405621 -0.401942 -0.396115 -0.390600 -0.379695 -0.376148 -0.367755 -0.356417 -0.347969 -0.342047 -0.333906 -0.328811 -0.323545 -0.307224 -0.305385 -0.302238 -0.294684 -0.284500 -0.280081 -0.276352 -0.260456 -0.241758 -0.220481 -0.214275 -0.194615 -0.091098 -0.057126 -0.022066 -0.007484 0.027340 0.053336 0.063633 0.088965 0.092985 0.098630 0.105473 0.115319 0.124955 0.125778 0.130875 0.132120 0.141992 0.144958 0.158585 0.166418 0.169986 0.178323 0.179192 0.182840 0.198534 0.200374 0.202565 0.210761 0.216222 0.225390 0.231598 0.235026 0.239586 0.249948 0.255424 0.259914 0.266424 0.273892 0.277936 0.281278 0.294471 0.302890 0.303911 0.313161 0.322419 0.329798 0.334767 0.341335 0.346088 0.354022 0.356191 0.362580 0.364797 0.368428 0.372191 0.384344 0.396122 0.402174 0.405487 0.407384 0.415869 0.418659 0.423037 0.425802 0.432448 0.442049 0.452623 0.462818 0.468142 0.479525 0.489614 0.508923 0.515098 0.542632 0.546354 0.558305 0.574089 0.585128 0.603072 0.613842 0.637355 0.653336 0.685240 0.698378 0.709999 0.732967 0.745330 0.759633 0.779748 0.798980 0.818889 0.823602 0.856708 0.864959 0.879026 0.907502 0.913278 0.922133 0.943590 0.956153 0.970680 0.980840 0.983756 1.000382 1.013724 1.024730 1.030645 1.044061 1.080287 1.093740 1.106810 1.122105 1.133644 1.140010 1.160899 1.173517 1.191160 1.205012 1.221007 1.257933 1.282040 1.294807 1.340839 1.398985 1.414301 1.457054 1.709259 1.727873 1.764512 22.249179 22.447555 22.486410 22.519765 22.563629 22.570522 22.582104 22.626811 22.639191 22.663751 22.671637 22.699814 22.743008 22.755941 22.787507 41.513835 41.530585 41.566824 29.116357 29.115915 29.116712 15.956225 15.955974 15.958938 15.953074 15.953853 15.953052 15.952870 15.955888 15.953029 15.954345 15.954565 15.955903 15.959116 15.957475 15.957741 2.469722 2.582052 2.814512 1.514153 1.570973 1.451459 1.571633 1.655438 1.678696 1.589632 1.608872 1.598410 1.647501 1.373147 1.370374 1.598530 1.638426 1.333077 1.394828 1.296850 1.476363 1.306671 1.335195 1.274974 1.725750 1.528393 1.182620 1.302118 1.481638 1.295758 1.460457 1.231206 1.380500 1.699489 1.565575 1.794333 1.536944 1.462011 1.303500 1.617741 1.232795 1.336003 1.230336 2.285750 1.484088 2.463687 1.490609 1.615522 1.723485 1.556831 1.760442 1.487831 2.073869 1.912178 1.063408 1.587982 1.116081 1.224653 1.271177 1.608871 1.218225 1.216262 1.228532 1.375546 1.499333 1.164980 1.506335 1.586499 0.938990 1.728925 1.330653 1.132567 1.668369 1.697795 1.653303 1.462929 1.274918 1.232652 1.199974 1.422372 1.405686 1.379840 1.352862 1.455560 1.368620 1.583911 1.429201 1.430110 1.428985 1.673605 1.634090 1.728009 1.782652 1.773877 1.519970 1.696055 1.886369 1.478625 1.636484 1.716238 1.808159 1.646667 1.753555 1.748148 2.222386 1.710831 1.661584 1.622248 1.721796 2.255765 2.210100 2.311122 2.096838 1.800790 2.133338 2.128182 2.112537 2.297871 1.636856 2.855770 1.562212 1.805808 2.312968 2.563702 2.237907 2.218091 2.267012 2.607598 2.750650 3.056994 2.591923 2.650051 2.543342 2.493250 2.250897 2.358182 2.324239 2.678843 2.509023 2.874833 2.688332 2.876058 2.718434 2.756682 2.985575 2.866546 2.883857 2.952491 3.007310 2.906179 2.962123 2.978396 2.835447 2.569351 2.971578 2.632902 2.721430 2.690527 2.913565 2.640605 2.616718 2.814410 2.948152 2.649573 2.703189 2.777428 3.098030 2.839117 2.834064 2.836221 2.928033 2.972958 2.914620 5.030997 5.075965 5.253223 57.411352 57.408416 57.412158 57.409599 57.398615 57.404017 57.405973 57.404460 57.390918 57.372828 57.401316 57.400680 57.399762 57.388065 57.379001 105.846146 105.848171 105.840629 8.018476452267D+02 PT5332.500S 2018-02-10T21:00:06.000+01:00 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 C C H H H H H H H H H H H H H H H H -0.236118 -0.417233 -0.185034 -0.339972 -0.358815 0.382469 -0.302898 0.448354 0.247387 -0.563457 0.146206 -0.626422 0.102521 -0.701469 -0.425175 -0.421730 -0.249198 -0.240470 0.208571 0.235211 0.201304 0.195301 0.223065 0.219646 0.253473 0.237894 0.218948 0.214356 0.219589 0.245214 0.240791 0.233126 0.230797 0.363768 0.00000 -9.94498 -9.93208 -9.93005 -9.92296 -9.91976 -9.91627 -9.91515 -9.91449 -9.91339 -9.91229 -9.89391 -9.89018 -9.88084 -0.99421 -0.98036 -0.91702 -0.80477 -0.75794 -0.72240 -0.71237 -0.69030 -0.66571 -0.65268 -0.60029 -0.58872 -0.56239 -0.54991 -0.52265 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-0.28592 -0.08556 -0.00703 0.36931 0.71343 -0.23953 0.13699 -0.18416 0.36279 0.13053 0.13050 -0.02695 0.01853 0.11946 0.05421 -0.00643 0.14419 -0.11697 -0.06363 -0.16219 0.27980 0.03043 -0.01456 -0.02613 -0.00505 -0.02407 0.01211 0.04997 0.05381 -0.02440 0.00502 -0.00118 0.00536 -0.04938 0.00534 -0.02654 -0.00406 -0.00631 -0.00385 -0.00189 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85929 0.94767 0.90606 1.03742 1.16134 1.21512 0.26274 0.34716 0.42397 1.13233 0.85937 0.95365 0.89923 1.17498 1.12080 1.15248 0.38214 0.34374 0.36764 1.13254 0.85913 0.97760 0.85829 1.22841 1.08910 1.05506 0.35935 0.28091 0.37486 1.17429 0.81426 0.72782 0.60268 0.85996 0.92611 0.87965 0.05025 0.19166 0.12493 1.17430 0.81431 0.72361 0.61232 0.85077 0.91729 0.88310 0.07009 0.17702 0.12484 1.17432 0.81382 0.75209 0.44141 0.91476 0.86371 0.84091 -0.16258 -0.03787 -0.01205 1.17444 0.81412 0.74849 0.62221 0.67214 0.98160 0.92008 0.02960 0.18330 0.14550 1.17437 0.81383 0.75795 0.43722 0.92077 0.85227 0.82752 -0.14246 -0.06690 -0.02840 1.17428 0.81386 0.74552 0.49414 0.88273 0.88186 0.85996 -0.04289 -0.00109 0.05498 1.17438 0.81383 0.75250 0.61056 0.92626 0.85092 0.82907 0.10464 0.22741 0.23864 1.17445 0.81382 0.77072 0.35866 0.92014 0.78722 0.81707 0.05738 0.06615 0.07508 1.17426 0.81403 0.73806 0.57273 0.90134 0.88118 0.86919 0.18144 0.23755 0.25801 1.17460 0.81382 0.79928 0.25783 0.90026 0.79960 0.75042 0.08306 0.08833 0.16536 1.17426 0.81437 0.72513 0.68552 0.90229 0.91440 0.88317 0.19823 0.22304 0.16878 1.17439 0.81400 0.75427 0.55447 0.92763 0.85190 0.82928 0.12706 0.17484 0.21384 1.17437 0.81403 0.75150 0.54878 0.90565 0.86806 0.84334 0.08647 0.19860 0.22832 1.17440 0.81416 0.75321 0.53108 0.91519 0.86292 0.83039 0.01788 0.17785 0.17027 1.17443 0.81414 0.75603 0.53409 0.93490 0.84658 0.81751 0.15301 0.08234 0.12191 0.51187 0.28602 0.51136 0.25607 0.51330 0.28402 0.51405 0.29514 0.50977 0.26449 0.51597 0.26898 0.51060 0.20533 0.51262 0.26077 0.51055 0.27312 0.51072 0.27897 0.51128 0.27210 0.51571 0.23776 0.51590 0.24454 0.51570 0.25329 0.51589 0.25487 0.48468 0.15947 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 C C H H H H H H H H H H H H H H H H -0.293192 -0.386365 -0.215251 -0.351616 -0.347647 0.411481 -0.291484 0.453838 0.136660 -0.528211 0.159297 -0.627785 0.167440 -0.689179 -0.421688 -0.419109 -0.247350 -0.234939 0.202111 0.232566 0.202678 0.190811 0.225746 0.215043 0.284069 0.226615 0.216333 0.210313 0.216622 0.246527 0.239563 0.231011 0.229246 0.355843 0.00000 7.73534297e-01 5.53133273e-01 8.18629404e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9661 1.4059 0.2081 2.4260 -87.9766 -104.8454 -100.3110 -7.3673 7.7532 -9.0663 9.7344 -7.1344 -2.6000 -7.3673 7.7532 -9.0663 71.3381 -49.5139 -7.2812 46.4125 6.1798 -5.2588 21.4398 -29.8480 -1.9236 -27.9654 -7365.2617 -1001.8031 -578.9648 7.1012 183.4645 -109.1241 133.1140 118.4670 152.0327 -1471.3412 -1427.0247 -204.5563 -11.3272 33.3315 -45.4362 0 -805.8432205 9.013E-9 2.807E-5 7.2373246,-5.3042776,-1.933047,-5.4774064,5.7643259,-6.7405435 C01 [X(C15H16O3)] 0.7735343 0.5531333 0.0818629 @ -0.000011751 -0.000017688 -0.000028256 -0.000050719 -0.000075539 -0.000060753 0.000017552 -0.000047034 0.000032178 0.000008678 -0.000015120 0.000028238 0.000008254 0.000007686 -0.000023104 0.000028549 0.000008299 -0.000001970 -0.000055935 0.000020247 0.000009971 -0.000019237 0.000015232 0.000005755 0.000105907 -0.000047135 0.000090840 -0.000017101 0.000009926 -0.000012392 0.000047351 0.000080005 -0.000007770 -0.000008383 -0.000030337 -0.000034154 -0.000100985 0.000058914 -0.000046719 0.000015786 -0.000009463 -0.000006137 0.000003540 -0.000020511 -0.000000247 -0.000004099 0.000001841 -0.000007719 0.000000168 0.000000233 0.000009191 -0.000002120 -0.000008497 -0.000001286 -0.000008624 0.000016271 -0.000006989 -0.000007916 0.000003056 0.000010072 0.000002049 -0.000006260 0.000000364 -0.000000460 0.000003615 0.000000265 0.000020676 -0.000010861 0.000006547 0.000022217 0.000006895 -0.000005033 0.000015108 -0.000004843 0.000002548 0.000004023 0.000002734 0.000007237 -0.000001554 -0.000004682 0.000005702 0.000005624 0.000012804 0.000003334 -0.000005081 0.000007399 -0.000009194 -0.000005301 0.000001750 0.000000270 0.000003930 -0.000007379 0.000008531 0.000003880 -0.000000160 -0.000001881 0.000004168 -0.000002542 0.000001853 -0.000018194 0.000051145 0.000030709 228.1586999999999 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250130 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1388.inp" -scrdir="/scratch/" chk=000250130-Freq.chk nprocshared=4 mem=7GB #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 000250130 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000175 0.000050 0.083838 0.029551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.2997198828 212 496 212 65 65 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 0 228.1586999999999 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246159 0.000000 2.333254 2.770675 0.000000 2.496796 5.597585 3.317382 0.000000 3.870802 6.932681 4.474611 1.547289 0.000000 4.133978 4.251769 4.920331 6.443013 7.930091 0.000000 1.490754 5.232573 2.741876 1.535043 2.549596 5.614941 0.000000 5.036854 3.752894 5.230122 7.225954 8.743665 1.448825 6.510544 0.000000 2.386727 2.436130 2.463961 4.513153 5.984513 2.481881 3.766168 2.878496 0.000000 2.714293 3.707642 3.674922 5.071810 6.539288 1.426958 4.194383 2.474178 1.403913 0.000000 3.735342 1.396892 3.042430 5.573613 7.028675 2.855609 5.004946 2.467820 1.446250 2.446116 0.000000 4.844552 2.442708 4.429255 6.820180 8.313992 2.474730 6.221893 1.428164 2.470660 2.819529 1.400631 0.000000 1.411863 2.888719 1.252053 3.237099 4.621157 3.839672 2.459059 4.371883 1.493923 2.509438 2.569176 3.846411 0.000000 5.063081 7.667229 5.493043 2.567285 1.544020 8.926036 3.929021 9.650266 6.981104 7.592151 7.886754 9.152187 5.697877 0.000000 4.998055 5.686219 6.164363 7.290304 8.724270 1.434512 6.415449 2.488395 3.796462 2.502399 4.290004 3.783443 5.010171 9.742550 0.000000 6.422986 4.952359 6.649226 8.613881 10.138832 2.482219 7.906194 1.434539 4.312653 3.778613 3.790432 2.509787 5.805735 11.017753 2.842926 0.000000 6.362801 6.505406 7.370353 8.635706 10.089540 2.459557 7.797185 2.856451 4.941410 3.773189 5.133610 4.284086 6.266924 11.065538 1.396121 2.458604 0.000000 6.973824 6.191150 7.575623 9.225938 10.731815 2.844147 8.455464 2.459061 5.145976 4.270798 4.926779 3.778345 6.599698 11.649387 2.450137 1.396938 1.432914 0.000000 2.701863 5.920788 3.988195 1.107481 2.186080 6.261427 2.168983 7.113121 4.636341 4.981632 5.730602 6.851250 3.616685 2.803497 6.984489 8.436691 8.299156 8.949921 0.000000 2.758203 4.892862 2.816399 1.106062 2.183407 6.418856 2.165236 6.994279 4.270855 5.088864 5.095589 6.393604 3.002514 2.806656 7.430452 8.391168 8.723297 9.148063 1.784297 0.000000 4.179336 6.918234 4.320760 2.182041 1.108804 8.287581 2.778784 9.030576 6.181250 6.868692 7.151170 8.496490 4.721618 2.180439 9.162876 10.453678 10.533722 11.119392 3.098714 2.529939 0.000000 4.142333 7.680816 5.159159 2.185071 1.109420 8.169135 2.777850 9.126017 6.440509 6.791658 7.618444 8.848597 5.133617 2.181201 8.808365 10.493869 10.189009 10.960867 2.541765 3.098619 1.777322 0.000000 2.123627 5.144493 2.416786 2.187207 2.828329 6.050265 1.105418 6.825455 4.004810 4.633127 5.105527 6.394150 2.575841 4.259062 6.948450 8.241017 8.310217 8.881924 3.094240 2.506333 2.602779 3.164507 0.000000 2.056229 6.158509 3.739278 2.196136 2.827381 5.892718 1.103365 6.963393 4.410680 4.524560 5.762986 6.873726 3.289934 4.261543 6.472245 8.302724 7.868170 8.687950 2.533673 3.097049 3.156883 2.601014 1.811870 0.000000 2.307921 4.578816 3.911768 4.667806 6.052264 2.183950 3.683573 3.467519 2.146723 1.093651 3.432798 3.913089 2.683670 7.180714 2.738152 4.661681 4.127622 4.916697 4.514299 4.919524 6.446428 6.144433 4.253112 3.777372 0.000000 5.833188 2.687223 5.126965 7.671841 9.144695 3.468684 7.156457 2.182571 3.465643 3.918229 2.165756 1.098739 4.732168 9.906535 4.666488 2.741166 4.928539 4.130913 7.732322 7.137960 9.283310 9.750458 7.262103 7.871624 5.011755 0.000000 5.239933 7.211571 5.248910 2.830305 2.196526 8.954171 4.253768 9.523809 6.872669 7.648961 7.601521 8.884081 5.612877 1.105891 9.892504 10.890145 11.178837 11.633248 3.163901 2.617859 2.542614 3.106497 4.469001 4.822679 7.390872 9.543335 0.000000 5.208789 7.946284 5.959778 2.830944 2.198023 8.841251 4.252970 9.611486 7.105221 7.577006 8.041612 9.219586 5.963287 1.106171 9.560784 10.925430 10.850102 11.477759 2.614392 3.170384 3.106949 2.547561 4.820155 4.477583 7.125706 9.996855 1.785986 0.000000 6.000887 8.654561 6.383598 3.532347 2.202363 9.952412 4.745893 10.703500 7.993697 8.597926 8.913212 10.200703 6.660813 1.105337 10.742957 12.080508 12.082180 12.699545 3.819924 3.821606 2.527747 2.526392 4.954229 4.952934 8.140329 10.953855 1.787357 1.787693 0.000000 4.792033 6.292945 6.312330 7.018907 8.369124 2.186021 6.096603 3.477056 4.131729 2.731005 4.922750 4.657614 5.102912 9.429616 1.096421 3.939335 2.168848 3.449633 6.662572 7.319817 8.854620 8.322549 6.704131 5.975731 2.509124 5.618191 9.698999 9.211154 10.384483 0.000000 7.203387 5.086598 7.139763 9.310828 10.838372 3.474674 8.666544 2.189235 4.956041 4.659257 4.142389 2.747171 6.433062 11.661545 3.939380 1.096459 3.454573 2.167619 9.175177 8.980590 11.110057 11.271610 8.936330 9.150377 5.617850 2.520467 11.444894 11.598838 12.732228 5.035792 0.000000 7.126414 7.584117 8.314741 9.365748 10.776777 3.454902 8.509391 3.951409 5.917818 4.665362 6.204410 5.379140 7.174279 11.761061 2.166642 3.442991 1.095070 2.191732 8.969298 9.542416 11.263250 10.785910 9.068257 8.463626 4.838588 6.005757 11.946295 11.492351 12.755282 2.505844 4.349458 0.000000 8.068500 7.110097 8.634202 10.307228 11.816484 3.939799 9.549931 3.452559 6.217818 5.366508 5.905064 4.669393 7.681571 12.713092 3.435775 2.163582 2.189813 1.095719 10.008147 10.217990 12.212395 12.041548 9.975123 9.770360 5.994991 4.839153 12.686183 12.517565 13.768570 4.347175 2.497191 2.512082 0.000000 5.221705 0.991105 3.720621 6.536912 7.857284 4.704711 6.221186 3.911407 3.273486 4.416313 1.972652 2.488726 3.874181 8.518855 6.116524 4.901690 6.759069 6.235747 6.833793 5.780953 7.828311 8.636523 6.115754 7.148586 5.373269 2.300861 7.995010 8.788174 9.503781 6.843459 4.818893 7.853268 7.055532 0.000000 C15H16O3 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 0 228.1586999999999 AuxInfo=1/0/N:14,5,4,17,18,15,16,7,10,12,6,8,9,11,13,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34OOO1CCC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s6;;s6s9;s2s9;s8s11;s1s3s9;s5;s6;s8;s15;s16s17;s4;s4;s5;s5;s7;s7;s10;s12;s14;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9239453 0.1716829 0.1518140 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= 9870 NPrTT= 50512 LenC2= 8400 LenP2D= 26960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.21D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -805.493573784897 -805.603370160106 -0.109796375209 -805.646654168899 -0.043284008793 -805.149683110644 0.496971058255 -805.804603174619 -0.654920063975 -805.836560584031 -0.031957409412 -805.842577706283 -0.006017122252 -805.843038266729 -0.000460560446 -805.843087760240 -0.000049493511 -805.843090892595 -0.000003132355 -805.843197130356 -0.000106237761 -805.843196956854 0.000000173502 -805.843197324407 -0.000000367553 -805.843197387312 -0.000000062906 -805.843197409073 -0.000000021760 -805.843197410369 -0.000000001297 -805.843197410376 -0.000000000007 -805.843197410404 -0.000000000028 -805.843197410 18 8.018476955249e+02 -4.299905879717e+03 1.481915266899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736154. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 6.50D+02 1.60D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.97D+02 2.56D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 7.97D-01 8.25D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 2.70D-04 2.01D-03. 67 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 6.01D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 5.16D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.51D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.298 26.061 187.011 -18.649 7.111 94.881 488.034 86.710 422.549 -55.018 13.534 150.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038.700S 2018-02-10T21:08:42.000+01:00 -18.79879 -18.79260 -18.74868 -10.02150 -9.98378 -9.94498 -9.93209 -9.93004 -9.92295 -9.91976 -9.91627 -9.91515 -9.91449 -9.91339 -9.91229 -9.89391 -9.89017 -9.88084 -0.99421 -0.98036 -0.91703 -0.80477 -0.75794 -0.72240 -0.71237 -0.69029 -0.66571 -0.65268 -0.60029 -0.58872 -0.56239 -0.54990 -0.52264 -0.51106 -0.50098 -0.47305 -0.46796 -0.42944 -0.42464 -0.40936 -0.40562 -0.40194 -0.39611 -0.39060 -0.37969 -0.37615 -0.36776 -0.35642 -0.34797 -0.34205 -0.33391 -0.32881 -0.32354 -0.30722 -0.30538 -0.30224 -0.29468 -0.28450 -0.28008 -0.27635 -0.26045 -0.24176 -0.22048 -0.21428 -0.19461 -0.09109 -0.05713 -0.02207 -0.00748 0.02734 0.05333 0.06364 0.08896 0.09299 0.09863 0.10548 0.11533 0.12495 0.12579 0.13088 0.13212 0.14199 0.14496 0.15859 0.16642 0.16999 0.17832 0.17919 0.18284 0.19853 0.20038 0.20257 0.21078 0.21624 0.22540 0.23160 0.23503 0.23958 0.24998 0.25546 0.25992 0.26642 0.27390 0.27793 0.28126 0.29452 0.30290 0.30389 0.31316 0.32242 0.32979 0.33477 0.34135 0.34609 0.35402 0.35620 0.36258 0.36478 0.36842 0.37220 0.38437 0.39610 0.40216 0.40547 0.40742 0.41585 0.41862 0.42304 0.42577 0.43245 0.44205 0.45262 0.46280 0.46813 0.47951 0.48960 0.50892 0.51510 0.54267 0.54634 0.55832 0.57407 0.58511 0.60306 0.61385 0.63735 0.65330 0.68524 0.69839 0.70999 0.73296 0.74532 0.75960 0.77975 0.79896 0.81889 0.82360 0.85671 0.86495 0.87902 0.90750 0.91327 0.92213 0.94361 0.95616 0.97076 0.98085 0.98378 1.00040 1.01374 1.02473 1.03065 1.04405 1.08030 1.09376 1.10681 1.12214 1.13367 1.14002 1.16095 1.17356 1.19118 1.20502 1.22103 1.25797 1.28208 1.29477 1.34084 1.39898 1.41430 1.45704 1.70924 1.72787 1.76449 22.24918 22.44756 22.48641 22.51977 22.56363 22.57052 22.58211 22.62681 22.63919 22.66375 22.67164 22.69982 22.74301 22.75594 22.78751 41.51384 41.53058 41.56682 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 C C H H H H H H H H H H H H H H H H -0.293189 -0.386367 -0.215258 -0.351676 -0.347666 0.411654 -0.291377 0.453877 0.136539 -0.528339 0.159326 -0.627820 0.167493 -0.689148 -0.421771 -0.419193 -0.247350 -0.234903 0.202111 0.232582 0.202683 0.190813 0.225713 0.215030 0.284125 0.226632 0.216327 0.210306 0.216616 0.246567 0.239587 0.231021 0.229214 0.355844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.293189 -0.030523 -0.215258 0.083016 0.045830 0.411654 0.149366 0.453877 0.136539 -0.244215 0.159326 -0.401189 0.167493 -0.045899 -0.175204 -0.179606 -0.016330 -0.005689 0.00000 -7.83991228e-01 -4.02498457e-01 3.66679209e-01 2.76298130e+02 2.60610620e+01 1.87010734e+02 -1.86488834e+01 7.11100516e+00 9.48812682e+01 -10.5508 -1.0956 -0.0006 -0.0004 0.0005 8.6742 9.3384 31.5062 49.4242 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 4.9737 31.4688 49.4185 62.7230 83.4169 106.2531 119.0648 129.5752 187.9228 227.7931 238.1239 246.9326 283.3800 297.1209 314.1273 351.0608 396.4015 400.7576 417.0702 425.1088 461.6982 476.0713 540.7089 558.4767 587.2038 621.9862 648.2763 704.0599 739.7916 744.6181 753.5963 758.2369 775.2028 800.1184 818.6340 837.3867 884.1769 890.6120 901.6511 909.6651 937.5756 940.7134 970.0884 990.8727 1001.9502 1022.0952 1035.4987 1075.8603 1105.2443 1115.9064 1132.9888 1162.3725 1173.4972 1192.4114 1201.5661 1226.4324 1265.8960 1272.1755 1279.4546 1288.9277 1290.4840 1296.6122 1330.9468 1346.3244 1368.6060 1390.1281 1406.2976 1433.9266 1436.2052 1451.2921 1466.7383 1470.7114 1476.3572 1477.8794 1488.8533 1527.7842 1575.8800 1596.2670 1632.0823 1642.2901 2966.9836 2975.7619 2992.4342 3012.4329 3016.5807 3053.0687 3073.3488 3075.5057 3095.3618 3106.6662 3122.3049 3128.7095 3144.7024 3164.1143 3168.5858 3552.9423 4.0092 4.6639 3.7296 1.9760 4.6982 3.1601 5.4961 3.1908 3.6740 1.3160 2.7085 5.2949 4.1005 4.7575 4.0372 7.5300 1.8036 1.7324 3.5207 5.3004 5.4235 2.5296 3.9221 4.4365 6.8395 6.7716 5.4694 5.1135 2.2293 1.4705 3.1074 1.6335 2.2918 1.6215 2.4840 1.4652 1.6925 3.5643 2.4912 4.4798 1.3091 1.3616 1.4501 1.3471 6.1191 2.2635 4.1261 2.4157 2.4672 2.4345 1.5767 1.7316 1.0754 1.5491 1.4829 1.3196 2.1654 1.2856 2.0237 1.1426 1.0927 2.4009 2.0059 1.4335 1.3890 1.2147 5.8524 4.9937 3.2268 1.1102 2.4269 1.0677 1.0469 1.0601 1.0847 3.9887 7.3492 6.3979 8.8923 7.7484 1.0587 1.0362 1.0608 1.0976 1.0589 1.1024 1.1008 1.0998 1.1081 1.0910 1.0858 1.0888 1.0952 1.1003 1.0917 1.0657 0.0001 0.0027 0.0054 0.0046 0.0193 0.0210 0.0459 0.0316 0.0764 0.0402 0.0905 0.1902 0.1940 0.2475 0.2347 0.5468 0.1670 0.1639 0.3608 0.5644 0.6812 0.3378 0.6756 0.8153 1.3895 1.5435 1.3543 1.4935 0.7188 0.4804 1.0397 0.5533 0.8115 0.6116 0.9808 0.6053 0.7796 1.6657 1.1933 2.1841 0.6780 0.7099 0.8040 0.7793 3.6194 1.3932 2.6067 1.6474 1.7757 1.7862 1.1925 1.3785 0.8725 1.2977 1.2614 1.1695 2.0445 1.2259 1.9518 1.1185 1.0722 2.3782 2.0935 1.5310 1.5328 1.3830 6.8193 6.0496 3.9215 1.3778 3.0761 1.3607 1.3444 1.3642 1.4167 5.4853 10.7532 9.6051 13.9556 12.3129 5.4910 5.4063 5.5967 5.8686 5.6771 6.0542 6.1261 6.1291 6.2556 6.2040 6.2369 6.2796 6.3810 6.4904 6.4578 7.9265 0.3481 1.6630 0.8431 0.4236 0.1349 0.6690 0.6223 0.5011 1.1243 0.9539 1.1513 0.2837 5.2046 1.4361 10.5660 3.6530 69.9099 43.4590 9.9746 4.2196 13.3208 40.1309 3.2728 14.7799 4.4003 2.9228 6.3036 20.3812 7.2216 6.4802 5.0507 46.3474 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