Gaussian 09 GINC-KIMIK2070 CBGUSER 000092386 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26377.inp" -scrdir="/scratch/" chk=000092386.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092386 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 6 9 9 15 18 5 7 8 19 6 20 21 22 23 24 25 26 27 28 29 11 12 13 14 12 30 31 16 32 17 33 16 17 34 35 36 37 38 1.4222 1.3645 1.2208 1.361 1.4269 1.5371 1.5306 1.5292 1.0972 1.524 1.0977 1.098 1.0949 1.0946 1.0959 1.0946 1.095 1.0944 1.0955 1.0949 1.4806 1.4735 1.3853 1.3853 1.3405 1.0837 1.0877 1.3948 1.0853 1.3949 1.0869 1.3948 1.3949 1.0867 1.0846 1.095 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 6 15 5 5 5 7 7 8 4 4 4 6 6 20 1 1 1 5 5 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 2 12 12 13 9 9 12 10 10 11 10 10 16 10 10 17 3 3 16 13 13 15 14 14 15 3 3 3 36 36 37 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 18 7 8 19 8 19 19 6 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 11 11 13 14 14 12 30 30 11 31 31 16 32 32 17 33 33 16 17 17 15 34 34 15 35 35 36 37 38 37 38 38 115.794 117.07 109.8539 112.3925 107.8329 109.743 108.5789 108.3389 113.7452 109.6591 109.6868 109.2153 108.9592 105.223 108.703 108.69 108.3151 110.7675 110.9542 109.3452 109.9781 112.5119 111.1529 106.9932 107.4395 108.5522 112.2894 110.2998 110.7586 107.3911 108.2509 107.6767 126.5804 107.951 125.4685 119.3342 119.3053 121.3605 119.5232 116.9359 123.5247 124.6004 115.2859 120.1104 119.3192 123.212 117.455 119.3261 121.4908 119.1831 119.9929 120.0171 119.9899 120.0082 119.7046 120.2866 119.9961 116.1788 123.825 107.169 111.554 111.5516 106.9644 106.9703 112.2767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 18 18 15 15 15 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 1 1 2 2 13 13 14 14 12 12 14 14 12 12 13 13 9 9 30 30 10 10 32 32 10 10 33 33 3 3 17 17 3 3 16 16 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 6 6 9 9 15 15 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 22 23 2 11 16 17 36 37 38 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 22 23 1 22 23 1 22 23 12 30 12 30 11 31 11 31 16 32 16 32 17 33 17 33 10 31 10 31 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 -179.999 59.3566 -59.3508 -0.0116 -179.9389 179.9947 0.0826 179.9551 63.1866 -63.2707 -58.5224 178.864 63.7791 63.9715 -58.6421 -173.7269 -176.6868 60.6996 -54.3853 -170.0834 70.7539 -51.2286 65.867 -53.2957 -175.2782 -52.3818 -171.5445 66.473 -66.9064 173.3544 54.2476 55.6502 -64.089 176.8042 174.0476 54.3085 -64.7984 -179.1522 -59.7984 61.842 -56.295 63.0588 -175.3008 58.1458 177.4996 -60.86 -179.4322 -0.8417 0.6394 179.2299 20.0026 -160.6571 -159.9818 19.3584 -179.9837 1.4033 0.0004 -178.6126 179.9802 0.0672 -0.0039 -179.9169 179.5045 0.1941 1.0119 -178.2986 0.0114 -179.6978 178.7037 -1.0056 -0.0044 -179.9926 179.9106 -0.0776 -179.9318 -0.2243 -0.0196 179.6879 179.9282 -0.0845 0.0161 -179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8539 LenP2D= 27097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00314 0.00346 0.00396 0.00494 0.00579 0.01044 0.01337 0.01904 0.02006 0.02010 0.02088 0.02157 0.02161 0.02165 0.02167 0.02180 0.02187 0.02215 0.02225 0.02240 0.02868 0.03418 0.03757 0.04827 0.04868 0.04964 0.05409 0.05438 0.05497 0.05532 0.05547 0.05553 0.05999 0.08598 0.10233 0.10718 0.11095 0.12397 0.13536 0.14440 0.15973 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16029 0.16046 0.16064 0.16229 0.16556 0.17414 0.17820 0.21729 0.21987 0.22059 0.22394 0.22777 0.23049 0.24123 0.24244 0.24909 0.25055 0.25446 0.27388 0.29242 0.29442 0.29852 0.30589 0.30782 0.32535 0.33954 0.33975 0.34058 0.34156 0.34194 0.34204 0.34242 0.34245 0.34268 0.34279 0.34295 0.34360 0.34477 0.34871 0.35039 0.35156 0.35201 0.35260 0.35423 0.35770 0.36168 0.40741 0.42279 0.42528 0.44101 0.46687 0.47877 0.48378 0.49760 0.52021 0.56306 0.57678 0.92510 RFO step: Lambda=-4.82048631D-08. 1 2 3 0.00264315 0.00000313 0.00000000 0.00000148 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.81771 2.65781 2.38173 2.64158 2.77195 2.94125 2.92728 2.92736 2.09823 2.89280 2.09282 2.09290 2.08810 2.08773 2.08961 2.09044 2.09059 2.09055 2.08967 2.09052 2.78433 2.76587 2.70227 2.68830 2.58966 2.06786 2.07961 2.64511 2.06944 2.66340 2.07273 2.68755 2.67931 2.06765 2.06710 2.07766 2.09184 2.09191 2.01914 2.05529 1.96285 1.96223 1.84709 1.93777 1.87375 1.87329 1.99526 1.90642 1.90733 1.89209 1.89265 1.86573 1.85566 1.88921 1.89093 1.96859 1.96972 1.88674 1.93211 1.94660 1.94255 1.87361 1.88324 1.88289 1.94765 1.93212 1.94206 1.87321 1.88274 1.88318 2.14092 1.92246 2.21980 2.15407 2.07578 2.05333 2.10293 2.02939 2.15087 2.22651 2.03269 2.02398 2.11504 2.09254 2.07561 2.12855 2.07566 2.07897 2.01053 2.17764 2.09502 2.09541 2.12168 2.06610 2.07902 2.08843 2.11574 1.83366 1.94061 1.94085 1.91606 1.91607 1.91510 -3.10981 1.05392 -0.98808 0.00353 -3.13745 -3.14024 0.00133 3.14141 1.06972 -1.06995 -1.09008 3.06997 1.03444 1.11259 -1.01054 -3.04607 -3.13078 1.02928 -1.00625 -3.00635 1.19187 -0.91193 1.06102 -1.02395 -3.12774 -0.98162 -3.06659 1.11281 -1.18936 3.00867 0.91464 1.02679 -1.05836 3.13079 3.06971 0.98456 -1.10948 -3.12228 -1.05438 1.09027 -0.99129 1.07661 -3.06193 1.02834 3.09624 -1.04230 -3.13772 0.00452 0.00451 -3.13643 0.00649 -3.13441 -3.13697 0.00531 3.13906 -0.00163 -0.00069 -3.14137 -3.13967 0.00165 0.00015 3.14148 -3.13877 0.00214 0.00213 -3.14015 0.00049 -3.14114 3.14119 -0.00044 0.00056 -3.14127 -3.14076 0.00059 -3.14136 0.00027 0.00024 -3.14131 3.14085 -0.00050 -0.00076 3.14107 0.00007 0.00001 -0.00001 0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00004 0.00006 -0.00005 -0.00007 -0.00008 0.00000 0.00001 0.00017 0.00383 0.00394 0.00408 -0.00037 -0.00045 -0.00020 -0.00020 -0.00008 -0.00001 -0.00013 -0.00042 -0.00053 -0.00050 -0.00050 -0.00062 -0.00058 -0.00044 -0.00056 -0.00052 -0.00017 -0.00021 -0.00016 -0.00010 -0.00013 -0.00009 -0.00021 -0.00024 -0.00020 0.00027 0.00030 0.00029 0.00011 0.00015 0.00014 0.00024 0.00027 0.00026 -0.00038 -0.00065 -0.00042 -0.00033 -0.00060 -0.00037 -0.00023 -0.00050 -0.00027 -0.00022 -0.00028 -0.00029 -0.00036 0.00041 0.00038 0.00051 0.00048 0.00030 0.00043 0.00020 0.00034 -0.00028 -0.00028 -0.00019 -0.00018 -0.00006 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00015 -0.00011 -0.00001 -0.00011 -0.00002 -0.00011 -0.00019 -0.00022 -0.00019 -0.00023 0.00020 0.00029 0.00021 0.00030 2.81794 2.65788 2.38178 2.64167 2.77215 2.94126 2.92727 2.92735 2.09821 2.89269 2.09281 2.09289 2.08809 2.08770 2.08960 2.09043 2.09058 2.09052 2.08965 2.09051 2.78420 2.76582 2.70228 2.68826 2.58971 2.06786 2.07961 2.64508 2.06942 2.66338 2.07271 2.68754 2.67927 2.06765 2.06707 2.07766 2.09179 2.09186 2.01888 2.05528 1.96273 1.96225 1.84707 1.93777 1.87383 1.87334 1.99515 1.90643 1.90725 1.89224 1.89269 1.86574 1.85572 1.88896 1.89084 1.96859 1.96994 1.88679 1.93213 1.94662 1.94253 1.87362 1.88325 1.88285 1.94763 1.93208 1.94207 1.87321 1.88277 1.88320 2.14090 1.92254 2.21974 2.15398 2.07580 2.05341 2.10284 2.02954 2.15080 2.22655 2.03277 2.02387 2.11498 2.09249 2.07572 2.12852 2.07559 2.07908 2.01049 2.17763 2.09507 2.09540 2.12178 2.06600 2.07900 2.08839 2.11580 1.83362 1.94055 1.94077 1.91605 1.91608 1.91527 -3.10598 1.05786 -0.98401 0.00316 -3.13790 -3.14045 0.00114 3.14133 1.06971 -1.07008 -1.09050 3.06943 1.03394 1.11209 -1.01116 -3.04665 -3.13122 1.02872 -1.00677 -3.00652 1.19166 -0.91209 1.06092 -1.02408 -3.12783 -0.98183 -3.06683 1.11261 -1.18910 3.00897 0.91492 1.02691 -1.05821 3.13093 3.06996 0.98483 -1.10921 -3.12265 -1.05502 1.08985 -0.99162 1.07601 -3.06230 1.02811 3.09574 -1.04257 -3.13794 0.00424 0.00422 -3.13678 0.00690 -3.13403 -3.13646 0.00579 3.13936 -0.00120 -0.00049 -3.14104 -3.13996 0.00137 -0.00003 3.14129 -3.13883 0.00211 0.00213 -3.14011 0.00048 -3.14112 3.14104 -0.00055 0.00055 -3.14138 -3.14078 0.00048 -3.14155 0.00004 0.00005 -3.14154 3.14105 -0.00021 -0.00055 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.009378 0.002643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047064e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 6 9 9 15 18 5 7 8 19 6 20 21 22 23 24 25 26 27 28 29 11 12 13 14 12 30 31 16 32 17 33 16 17 34 35 36 37 38 1.4911 1.4065 1.2604 1.3979 1.4669 1.5564 1.5491 1.5491 1.1103 1.5308 1.1075 1.1075 1.105 1.1048 1.1058 1.1062 1.1063 1.1063 1.1058 1.1063 1.4734 1.4636 1.43 1.4226 1.3704 1.0943 1.1005 1.3997 1.0951 1.4094 1.0968 1.4222 1.4178 1.0942 1.0939 1.0995 1.107 1.107 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 15 5 5 5 7 7 8 4 4 4 6 6 20 1 1 1 5 5 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 2 12 12 13 9 9 12 10 10 11 10 10 16 10 10 17 3 3 16 13 13 15 14 14 15 3 3 3 36 36 37 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 18 7 8 19 8 19 19 6 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 11 11 13 14 14 12 30 30 11 31 31 16 32 32 17 33 33 16 17 17 15 34 34 15 35 35 36 37 38 37 38 38 115.688 117.7592 112.4632 112.4274 105.8302 111.0258 107.358 107.3317 114.3202 109.2299 109.282 108.409 108.4407 106.8986 106.3214 108.2439 108.3426 112.792 112.8565 108.1023 110.7015 111.5321 111.3 107.35 107.9016 107.8814 111.5924 110.7023 111.2719 107.3268 107.8733 107.898 122.6657 110.149 127.1853 123.4191 118.9334 117.6474 120.4891 116.2754 123.2355 127.5697 116.4645 115.9658 121.1827 119.8936 118.9237 121.9572 118.9264 119.1164 115.1949 124.7696 120.0356 120.0582 121.5631 118.3786 119.1189 119.6582 121.2229 105.0612 111.189 111.2026 109.7819 109.7829 109.7269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 18 18 15 15 15 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 1 1 2 2 13 13 14 14 12 12 14 14 12 12 13 13 9 9 30 30 10 10 32 32 10 10 33 33 3 3 17 17 3 3 16 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 6 6 9 9 15 15 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 22 23 2 11 16 17 36 37 38 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 22 23 1 22 23 1 22 23 12 30 12 30 11 31 11 31 16 32 16 32 17 33 17 33 10 31 10 31 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 -178.1792 60.385 -56.613 0.2024 -179.7627 -179.9227 0.0765 179.9893 61.2903 -61.3034 -62.4572 175.8963 59.2692 63.7468 -57.8996 -174.5268 -179.3804 58.9731 -57.654 -172.2514 68.2889 -52.2495 60.792 -58.6678 -179.2062 -56.2427 -175.7024 63.7592 -68.1454 172.3841 52.4047 58.8309 -60.6396 179.381 175.8816 56.4111 -63.5682 -178.8933 -60.4113 62.4679 -56.7969 61.6851 -175.4357 58.9196 177.4016 -59.7192 -179.7783 0.2592 0.2586 -179.704 0.3721 -179.5886 -179.7352 0.3041 179.8547 -0.0935 -0.0393 -179.9875 -179.8901 0.0945 0.0089 179.9935 -179.8381 0.1228 0.1218 -179.9174 0.0283 -179.974 179.977 -0.0253 0.0321 -179.9816 -179.9525 0.0338 -179.9868 0.0154 0.014 -179.9838 179.9574 -0.0288 -0.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310297 0.000000 8.666429 8.459225 0.000000 3.786767 5.211673 12.390529 0.000000 2.394850 4.224699 10.884965 1.537139 0.000000 1.422191 2.727419 10.061266 2.563602 1.524020 0.000000 4.304702 5.301955 12.852915 1.530558 2.510668 3.008896 0.000000 4.382672 5.428856 12.920165 1.529218 2.547987 3.112144 2.502479 0.000000 1.364483 1.220771 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1.422188 0.000000 7.370876 6.587491 2.494948 11.216544 9.772623 8.697869 11.641790 11.646509 6.265054 2.476415 5.010158 3.795982 2.833008 1.409409 1.417828 2.459968 0.000000 10.015559 9.450230 1.466855 13.859358 12.362431 11.413041 14.346200 14.336494 9.028139 5.160108 7.674584 6.585684 4.895452 4.300795 2.452697 3.728142 2.892692 0.000000 4.562870 6.241830 13.275217 1.110337 2.144346 3.502294 2.158397 2.158087 5.853462 9.430481 6.904342 8.208929 9.600607 10.684123 12.014629 10.925712 11.906293 14.459675 0.000000 2.606348 4.632335 11.017941 2.187340 1.107471 2.154209 3.527659 2.804215 3.951373 7.255184 4.789491 6.119473 7.360361 8.547848 9.772100 8.672646 9.718534 12.214622 2.455524 0.000000 2.624886 4.607985 11.039375 2.188050 1.107517 2.154656 2.816568 3.526960 3.947636 7.263004 4.800220 6.119232 7.387016 8.544941 9.789409 8.701728 9.721489 12.227116 2.447418 1.779366 0.000000 2.115620 2.710301 10.637245 2.895133 2.207909 1.104975 3.556333 2.869501 2.716474 6.489398 4.062361 5.102965 7.080850 7.528681 9.278263 8.470266 8.862189 11.619981 3.878780 2.540879 3.100377 0.000000 2.116748 2.657678 10.632399 2.911698 2.208555 1.104781 2.873175 3.602117 2.690340 6.473233 4.050149 5.079538 7.081218 7.502380 9.270018 8.472313 8.841224 11.607238 3.884782 3.099651 2.529605 1.788889 0.000000 5.555217 6.490767 14.393289 2.198479 3.537178 4.181358 1.105774 2.815975 6.530691 10.322428 7.824392 8.964708 10.763050 11.412528 13.063774 12.137560 12.731863 15.446711 2.476516 4.359719 3.789990 4.458002 3.925486 0.000000 4.303569 4.835695 12.998018 2.209323 2.921290 2.907704 1.106212 2.811870 5.042309 8.844793 6.413702 7.443317 9.432127 9.846427 11.639356 10.820486 11.197037 13.972563 3.095822 3.924217 3.289455 3.174576 2.372912 1.782131 0.000000 4.525469 5.669840 13.066106 2.206458 2.792149 3.418427 1.106295 3.523812 5.525292 9.114545 6.677468 7.833655 9.474327 10.240539 11.768392 10.815519 11.507991 14.145463 2.535326 3.797133 2.575141 4.106129 3.023334 1.788484 1.788609 0.000000 4.292913 4.889702 12.973218 2.210165 2.920400 2.920391 2.814117 1.106271 5.058253 8.841814 6.408422 7.452816 9.402960 9.859261 11.621258 10.786569 11.200515 13.960680 3.096243 3.270527 3.929199 2.355493 3.235716 3.172751 2.619445 3.832128 0.000000 5.547598 6.530864 14.372305 2.198551 3.536989 4.190110 2.814780 1.105804 6.543376 10.320829 7.820889 8.973287 10.738831 11.424385 13.048928 12.108791 12.735884 15.437221 2.477251 3.781853 4.358982 3.915220 4.500429 2.625091 3.168200 3.834614 1.781936 0.000000 4.512426 5.750899 13.029924 2.206114 2.792154 3.439465 3.523564 1.106258 5.553944 9.114665 6.673617 7.853564 9.430596 10.266216 11.743524 10.763646 11.518773 14.131024 2.533246 2.561126 3.790650 3.049763 4.154226 3.834598 3.830732 4.382943 1.788535 1.788438 0.000000 2.465732 3.367119 6.556888 6.189798 4.657920 3.955991 6.849185 6.821374 2.189934 2.873006 1.094266 2.172364 2.879977 4.269118 5.286739 4.240648 5.301767 7.734764 6.728681 4.526233 4.557999 4.413238 4.418849 7.938870 6.703033 6.716330 6.672399 7.914229 6.669628 0.000000 3.983487 2.567127 6.269865 7.608174 6.341847 5.014547 7.902436 7.933959 2.614852 2.188353 2.099910 1.100483 3.501900 2.655050 4.881545 4.653361 4.063509 6.950506 8.463677 6.510977 6.495918 5.071846 5.033513 8.952091 7.322424 7.925471 7.356029 8.979919 7.982098 3.104818 0.000000 4.700700 5.248618 4.535008 8.357010 6.806569 6.191415 9.035011 8.993436 4.250463 2.192037 2.812965 2.795170 1.095100 3.439486 3.431075 2.154346 3.928029 5.849435 8.803348 6.561390 6.601372 6.606779 6.618364 10.125400 8.912908 8.819675 8.868055 10.087442 8.748427 2.235830 3.876747 0.000000 6.251086 4.918012 4.652266 9.965655 8.652349 7.375350 10.254574 10.285963 4.941950 2.176293 4.050449 2.680494 3.435864 1.096840 3.429177 3.912379 2.166544 4.957690 10.789326 8.747589 8.732465 7.423207 7.385302 11.308763 9.664550 10.219924 9.697331 11.337278 10.276713 4.755166 2.377281 4.349963 0.000000 7.200629 7.527521 2.555239 10.840357 9.286079 8.690576 11.515682 11.470043 6.655257 3.465039 5.184153 4.725480 2.181685 3.909365 2.167719 1.094155 3.439358 4.019556 11.240574 8.992226 9.032200 9.074086 9.085101 12.607118 11.392187 11.251041 11.343158 12.564510 11.172708 4.734909 5.635034 2.502232 5.006177 0.000000 8.288328 7.291971 2.790154 12.113186 10.703343 9.560493 12.483982 12.498152 7.109207 3.458993 5.942451 4.655850 3.926780 2.169956 2.194233 3.459271 1.093863 2.593389 12.845030 10.683758 10.680196 9.674681 9.647798 13.563893 11.977613 12.368248 11.991239 13.576768 12.395470 6.323593 4.725888 5.021838 2.484397 4.350335 0.000000 10.927997 10.476288 2.049049 14.754759 13.239120 12.351168 15.273750 15.256832 9.998944 6.135735 8.611882 7.582592 5.711578 5.364825 3.325846 4.429591 3.963659 1.099452 15.311847 13.052822 13.070087 12.581966 12.573300 16.376927 14.939648 15.046937 14.920207 16.360579 15.019834 8.586521 8.002908 6.583842 6.053132 4.478823 3.687396 0.000000 10.071448 9.364792 2.133260 13.909752 12.436304 11.431653 14.279713 14.438404 9.025151 5.213360 7.726951 6.578004 5.127463 4.228252 2.776552 4.097490 2.879799 1.106953 14.546033 12.386563 12.263233 11.677317 11.520496 15.377856 13.860475 14.038455 14.026477 15.529120 14.316837 7.874559 6.843180 6.122425 4.753283 4.516918 2.389224 1.804975 0.000000 10.072977 9.360587 2.133457 13.913844 12.445185 11.431129 14.437470 14.274899 9.024178 5.213424 7.727674 6.577211 5.128366 4.227625 2.776870 4.098558 2.879172 1.106991 14.557934 12.270441 12.407913 11.532895 11.655042 15.527277 14.018265 14.319591 13.844801 15.371652 14.039634 7.877576 6.840116 6.123512 4.751986 4.518442 2.387703 1.805017 1.810526 0.000000 1.8327891 0.0942243 0.0915802 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8403 LenP2D= 26584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.795360774732 -807.837535030373 -0.042174255640 -808.048187264620 -0.210652234247 -807.249111345953 0.799075918667 -808.098058642658 -0.848947296705 -808.176376798979 -0.078318156321 -808.178621045555 -0.002244246576 -808.178768409127 -0.000147363572 -808.178816683625 -0.000048274499 -808.178820766382 -0.000004082757 -808.178946106158 -0.000125339775 -808.178946137847 -0.000000031690 -808.178946274927 -0.000000137080 -808.178946362895 -0.000000087968 -808.178946383026 -0.000000020131 -808.178946383838 -0.000000000811 -808.178946383864 -0.000000000027 -808.178946383867 -0.000000000003 -808.178946384 18 8.054309940774e+02 -4.273592753194e+03 1.465539274690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80998698e-01 -2.27912497e-01 -2.70963653e-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 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006060501 -0.023388928 -0.004107939 0.020183219 0.050550250 0.009418671 -0.012570094 -0.031394236 0.003201827 -0.006208581 0.009041296 -0.001198935 -0.003918101 -0.006528820 0.001084183 0.029769514 0.001532383 -0.000179286 0.008938046 -0.001601105 -0.005197356 0.003418280 -0.004101451 0.003661887 -0.044618413 -0.039467553 -0.006076087 0.048234840 0.015948720 0.002976336 0.021695743 0.000011399 0.000382981 -0.029536811 0.005616343 -0.000177630 -0.019385769 -0.024582074 0.000939696 -0.014879858 0.006814694 0.000162693 -0.000581586 0.013853732 -0.002554607 0.005368663 -0.018535581 0.002820603 0.006647656 0.023613337 -0.003209911 -0.020949437 -0.000071998 -0.002254785 0.002621311 -0.006241153 -0.001818655 -0.002144542 -0.003500080 0.006314141 -0.001216169 -0.000692573 -0.006909308 0.002590885 0.005862441 0.005055652 0.002913295 0.007028212 -0.002290894 0.006906403 0.001856142 -0.001413853 -0.003103532 0.005282888 0.001926395 -0.002803883 -0.000565099 -0.006946806 -0.003115050 0.005871921 0.001304832 0.006760940 0.001152117 0.000964611 -0.001665935 -0.004089388 0.006436340 0.000141719 -0.006170217 -0.001566291 0.006001766 0.007298896 -0.000361298 0.006517327 -0.000392914 0.001144735 0.003617173 0.005024406 -0.000161612 -0.004280713 -0.004596426 0.000521920 -0.007023730 -0.000198339 -0.000817662 -0.002201213 -0.006027780 0.000617893 0.002375450 0.007325046 -0.004618425 0.001561688 0.008461492 0.002925943 0.050550250 0.012410605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.201522095928 -808.201563440230 -0.000041344302 -808.201563497879 -0.000000057649 -808.201563535820 -0.000000037941 -808.201563623429 -0.000000087610 -808.201563630852 -0.000000007423 -808.201563631158 -0.000000000306 -808.201563631167 -0.000000000009 -808.201563631185 -0.000000000018 -808.201563631 9 8.041402912873e+02 -4.221812678589e+03 1.440530939842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85925 0.95107 0.90803 0.97988 1.17280 1.25629 0.17904 0.37404 0.46799 1.13253 0.85918 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0.000026637 -0.000009523 0.000001570 -0.000035567 0.000016845 0.000004689 0.000121615 0.000043142 -0.000015472 -0.000012633 -0.000007763 0.000004111 -0.000006152 0.000009813 -0.000003107 -0.000007524 0.000024667 -0.000006629 -0.000051922 0.000016928 0.000005621 0.000030779 0.000001380 -0.000004003 -0.000004192 -0.000007778 -0.000011738 0.000023932 -0.000006510 -0.000000594 0.000018825 0.000008532 -0.000009459 0.000040749 0.000016351 0.000007973 0.000004573 0.000005976 0.000007403 -0.000021277 -0.000027178 -0.000012036 -0.000054586 0.000088239 0.000010220 -0.000009955 0.000003195 0.000009434 0.000006649 -0.000003098 0.000001461 0.000002368 -0.000003839 0.000010308 -0.000018484 -0.000015247 -0.000002981 -0.000013172 -0.000004835 0.000002420 -0.000003138 -0.000004295 -0.000001577 0.000000981 -0.000006759 -0.000008032 0.000002239 -0.000008069 0.000005536 0.000003345 -0.000004148 -0.000004075 -0.000002694 0.000003389 -0.000003835 0.000002563 0.000007459 -0.000002184 -0.000012903 0.000000257 0.000001770 0.000006011 0.000000450 -0.000000937 0.000000615 0.000008015 0.000014799 0.000005926 -0.000006285 -0.000005381 -0.000008906 0.000005466 0.000011908 0.000017638 0.000003252 0.000002023 -0.000002594 0.000001425 0.000002336 -0.000000037 -0.000025829 0.000001492 0.000001077 -0.000018964 -0.000007810 228.1586999999999 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000092386 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14789.inp" -scrdir="/scratch/" chk=000092386-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 000092386 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000030 0.075249 0.025776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.945542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.9398942755 220 512 220 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340963 0.000000 8.929116 8.640909 0.000000 3.850995 5.276692 12.738434 0.000000 2.418583 4.243125 11.214101 1.556444 0.000000 1.491066 2.747629 10.371339 2.593911 1.530806 0.000000 4.479282 5.485958 13.290197 1.549051 2.581574 3.141636 0.000000 4.470385 5.533249 13.268162 1.549094 2.581072 3.153703 2.553658 0.000000 1.406451 1.260356 8.065027 5.030229 3.727256 2.453458 5.460957 5.476393 0.000000 4.903855 4.397457 4.246761 8.753930 7.298638 6.263333 9.228832 9.227468 3.868602 0.000000 2.361495 2.450337 6.644308 6.211087 4.765395 3.740500 6.733844 6.730247 1.473402 2.542855 0.000000 3.646326 2.935788 5.710302 7.457523 6.064622 4.910615 7.882310 7.892354 2.469372 1.463634 1.370391 0.000000 5.280778 5.361545 3.677211 9.066079 7.537759 6.746218 9.663703 9.637488 4.558104 1.429982 3.088648 2.548042 0.000000 6.123816 5.191008 3.751962 9.943584 8.540881 7.391523 10.331534 10.344838 4.941630 1.422588 3.789366 2.486089 2.440599 0.000000 7.602955 7.243836 1.397865 11.434786 9.926639 9.026226 11.962158 11.946551 6.690113 2.852489 5.288338 4.315281 2.444598 2.437521 0.000000 6.669038 6.711773 2.381018 10.429103 8.890775 8.140388 11.037638 11.006817 5.952216 2.465123 4.485758 3.823449 1.399734 2.815538 1.422188 0.000000 7.370876 6.587491 2.494948 11.216544 9.772623 8.697869 11.641790 11.646510 6.265054 2.476416 5.010158 3.795983 2.833007 1.409409 1.417828 2.459968 0.000000 10.015559 9.450230 1.466855 13.859357 12.362430 11.413041 14.346200 14.336494 9.028138 5.160108 7.674584 6.585684 4.895452 4.300794 2.452696 3.728142 2.892692 0.000000 4.562871 6.241831 13.275218 1.110337 2.144346 3.502295 2.158398 2.158087 5.853462 9.430481 6.904343 8.208929 9.600607 10.684123 12.014629 10.925712 11.906293 14.459675 0.000000 2.606348 4.632335 11.017941 2.187339 1.107471 2.154209 3.527659 2.804215 3.951373 7.255184 4.789491 6.119472 7.360360 8.547848 9.772099 8.672646 9.718534 12.214621 2.455524 0.000000 2.624886 4.607985 11.039375 2.188050 1.107516 2.154656 2.816568 3.526960 3.947635 7.263003 4.800220 6.119231 7.387016 8.544941 9.789408 8.701727 9.721489 12.227116 2.447418 1.779366 0.000000 2.115620 2.710301 10.637246 2.895132 2.207909 1.104974 3.556334 2.869501 2.716474 6.489398 4.062361 5.102965 7.080850 7.528681 9.278263 8.470266 8.862189 11.619981 3.878780 2.540878 3.100376 0.000000 2.116748 2.657677 10.632399 2.911698 2.208555 1.104781 2.873175 3.602117 2.690340 6.473232 4.050149 5.079537 7.081218 7.502380 9.270018 8.472312 8.841224 11.607238 3.884783 3.099651 2.529605 1.788888 0.000000 5.555217 6.490766 14.393289 2.198480 3.537178 4.181358 1.105773 2.815975 6.530692 10.322428 7.824392 8.964707 10.763050 11.412528 13.063774 12.137559 12.731863 15.446710 2.476517 4.359719 3.789990 4.458002 3.925486 0.000000 4.303569 4.835695 12.998018 2.209323 2.921290 2.907704 1.106213 2.811870 5.042309 8.844792 6.413702 7.443317 9.432127 9.846426 11.639355 10.820485 11.197037 13.972562 3.095823 3.924216 3.289454 3.174576 2.372912 1.782131 0.000000 4.525469 5.669840 13.066107 2.206458 2.792149 3.418427 1.106295 3.523812 5.525293 9.114545 6.677468 7.833654 9.474327 10.240539 11.768392 10.815518 11.507991 14.145462 2.535327 3.797133 2.575141 4.106129 3.023334 1.788484 1.788608 0.000000 4.292912 4.889702 12.973218 2.210165 2.920400 2.920391 2.814117 1.106271 5.058253 8.841813 6.408422 7.452815 9.402959 9.859261 11.621257 10.786568 11.200515 13.960679 3.096243 3.270526 3.929199 2.355493 3.235716 3.172751 2.619445 3.832128 0.000000 5.547597 6.530864 14.372305 2.198551 3.536989 4.190110 2.814779 1.105803 6.543376 10.320829 7.820889 8.973286 10.738831 11.424384 13.048928 12.108790 12.735884 15.437220 2.477251 3.781853 4.358982 3.915220 4.500429 2.625091 3.168200 3.834614 1.781936 0.000000 4.512426 5.750899 13.029924 2.206114 2.792155 3.439465 3.523565 1.106258 5.553944 9.114665 6.673617 7.853563 9.430596 10.266215 11.743524 10.763646 11.518773 14.131024 2.533246 2.561126 3.790650 3.049763 4.154226 3.834598 3.830732 4.382943 1.788534 1.788438 0.000000 2.465732 3.367119 6.556889 6.189798 4.657920 3.955991 6.849186 6.821374 2.189933 2.873005 1.094265 2.172364 2.879977 4.269117 5.286738 4.240648 5.301767 7.734764 6.728681 4.526233 4.557998 4.413238 4.418849 7.938870 6.703033 6.716329 6.672398 7.914229 6.669628 0.000000 3.983486 2.567127 6.269866 7.608174 6.341847 5.014547 7.902436 7.933959 2.614852 2.188352 2.099910 1.100483 3.501900 2.655049 4.881545 4.653360 4.063509 6.950506 8.463677 6.510977 6.495918 5.071846 5.033513 8.952091 7.322423 7.925471 7.356029 8.979919 7.982098 3.104818 0.000000 4.700700 5.248618 4.535008 8.357010 6.806570 6.191415 9.035011 8.993436 4.250463 2.192037 2.812966 2.795170 1.095100 3.439486 3.431075 2.154345 3.928028 5.849434 8.803349 6.561390 6.601372 6.606780 6.618364 10.125400 8.912908 8.819675 8.868055 10.087442 8.748428 2.235830 3.876747 0.000000 6.251086 4.918012 4.652267 9.965655 8.652349 7.375350 10.254575 10.285963 4.941950 2.176293 4.050449 2.680494 3.435865 1.096841 3.429177 3.912379 2.166545 4.957690 10.789327 8.747589 8.732465 7.423207 7.385302 11.308763 9.664550 10.219924 9.697331 11.337278 10.276713 4.755166 2.377281 4.349963 0.000000 7.200628 7.527521 2.555240 10.840356 9.286079 8.690576 11.515682 11.470043 6.655256 3.465040 5.184152 4.725480 2.181685 3.909365 2.167719 1.094156 3.439358 4.019556 11.240574 8.992225 9.032200 9.074086 9.085101 12.607118 11.392186 11.251041 11.343158 12.564509 11.172708 4.734909 5.635033 2.502232 5.006177 0.000000 8.288328 7.291971 2.790154 12.113185 10.703342 9.560492 12.483982 12.498152 7.109207 3.458993 5.942450 4.655850 3.926780 2.169956 2.194233 3.459270 1.093862 2.593389 12.845030 10.683758 10.680195 9.674681 9.647798 13.563893 11.977612 12.368247 11.991239 13.576768 12.395469 6.323593 4.725888 5.021837 2.484397 4.350335 0.000000 10.927997 10.476288 2.049049 14.754758 13.239120 12.351168 15.273750 15.256832 9.998944 6.135735 8.611882 7.582593 5.711578 5.364825 3.325846 4.429591 3.963658 1.099452 15.311847 13.052821 13.070086 12.581965 12.573299 16.376927 14.939647 15.046937 14.920206 16.360579 15.019833 8.586521 8.002908 6.583841 6.053132 4.478823 3.687395 0.000000 10.071447 9.364792 2.133260 13.909752 12.436304 11.431653 14.279713 14.438404 9.025150 5.213360 7.726950 6.578004 5.127463 4.228251 2.776553 4.097490 2.879798 1.106953 14.546033 12.386562 12.263233 11.677317 11.520496 15.377856 13.860475 14.038455 14.026477 15.529120 14.316837 7.874559 6.843180 6.122425 4.753283 4.516919 2.389223 1.804974 0.000000 10.072976 9.360587 2.133457 13.913843 12.445185 11.431128 14.437470 14.274899 9.024177 5.213424 7.727673 6.577212 5.128366 4.227625 2.776869 4.098558 2.879172 1.106991 14.557934 12.270440 12.407912 11.532895 11.655041 15.527276 14.018264 14.319591 13.844800 15.371652 14.039633 7.877576 6.840116 6.123511 4.751986 4.518442 2.387703 1.805016 1.810526 0.000000 C15H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:7,8,18,13,14,12,16,17,11,5,6,4,10,15,9,2,3,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s2;;s9;s10s11;s10;s10;s3;s13s15;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8327891 0.0942243 0.0915803 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= 11026 NPrTT= 55716 LenC2= 8403 LenP2D= 26584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.840999234783 -807.959403726437 -0.118404491654 -808.018142881768 -0.058739155331 -807.454628039595 0.563514842173 -808.152845532767 -0.698217493172 -808.195747699995 -0.042902167228 -808.201227593391 -0.005479893397 -808.201475224522 -0.000247631130 -808.201519766832 -0.000044542310 -808.201524688227 -0.000004921395 -808.201573537588 -0.000048849361 -808.201573385794 0.000000151794 -808.201573724193 -0.000000338398 -808.201573781836 -0.000000057643 -808.201573816927 -0.000000035091 -808.201573818282 -0.000000001355 -808.201573818311 -0.000000000029 -808.201573818346 -0.000000000035 -808.201573818 18 8.041402328218e+02 -4.221812515967e+03 1.440530815051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908329. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.02D+03 2.87D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.11D+02 4.10D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D+00 9.13D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.36D-04 2.10D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.71D-08 2.36D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.05D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.54D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.711 5.106 156.617 0.189 0.556 102.488 605.228 15.886 327.772 0.370 2.588 154.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2016.300S 2017-06-20T02:14:13.000+02:00 -18.80660 -18.79021 -18.74154 -10.01204 -9.97881 -9.96119 -9.94048 -9.92278 -9.92041 -9.92038 -9.91853 -9.91839 -9.91482 -9.90846 -9.90407 -9.89085 -9.87983 -9.87977 -0.98750 -0.98233 -0.91051 -0.79107 -0.73612 -0.72956 -0.69597 -0.68684 -0.66584 -0.64399 -0.61092 -0.59234 -0.56650 -0.56030 -0.52700 -0.49333 -0.48995 -0.48332 -0.45802 -0.43583 -0.42597 -0.42401 -0.42028 -0.40936 -0.40494 -0.38804 -0.38656 -0.37756 -0.37634 -0.37511 -0.35348 -0.35219 -0.34719 -0.34381 -0.32857 -0.32794 -0.31570 -0.30803 -0.30214 -0.29705 -0.29018 -0.28311 -0.28038 -0.27089 -0.24909 -0.24067 -0.23915 -0.21396 -0.19422 -0.09214 -0.04900 -0.01553 0.03298 0.04186 0.05694 0.08152 0.08511 0.08888 0.10452 0.10467 0.10747 0.10894 0.12239 0.13107 0.13706 0.14200 0.14730 0.15051 0.15122 0.15816 0.15904 0.15907 0.17150 0.17777 0.18253 0.18681 0.19449 0.19998 0.20148 0.20512 0.21291 0.21902 0.22154 0.22337 0.24314 0.25177 0.25847 0.25951 0.26827 0.27191 0.28318 0.28577 0.28803 0.28982 0.29722 0.29855 0.31311 0.31435 0.31828 0.33309 0.33686 0.34102 0.35057 0.35254 0.35631 0.36072 0.36639 0.38279 0.38431 0.38919 0.38985 0.39872 0.40867 0.41690 0.42699 0.43206 0.44141 0.44199 0.44739 0.44996 0.46385 0.46754 0.47838 0.49066 0.49487 0.50111 0.51584 0.53563 0.54453 0.55908 0.59275 0.60342 0.63487 0.64583 0.65341 0.70760 0.72264 0.73650 0.74044 0.76866 0.76985 0.78627 0.79583 0.84276 0.84960 0.85546 0.87216 0.89512 0.91871 0.92938 0.94258 0.95140 0.95598 0.97961 0.99274 1.00503 1.01005 1.03553 1.03554 1.05325 1.05858 1.06091 1.06627 1.08030 1.10100 1.11379 1.12601 1.13280 1.13472 1.16260 1.19275 1.20035 1.22866 1.27661 1.28851 1.31892 1.33051 1.33857 1.37510 1.43289 1.47110 1.67632 1.76450 1.77607 22.26394 22.43438 22.48604 22.50142 22.50671 22.56081 22.56352 22.58108 22.62957 22.64575 22.65762 22.67116 22.71712 22.74400 22.77739 41.52890 41.54300 41.56745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280775 -0.265675 -0.257934 -0.033851 -0.410613 -0.291850 -0.710964 -0.710101 0.224027 0.502029 -0.372121 -0.266738 -0.351071 -0.394987 0.326327 -0.361857 -0.364534 -0.536897 0.204079 0.212802 0.213087 0.235750 0.237772 0.212752 0.213120 0.215134 0.211846 0.213076 0.215082 0.246245 0.260384 0.234611 0.235331 0.253454 0.243880 0.248885 0.225166 0.225129 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 -0.280775 -0.265675 -0.257934 0.170228 0.015277 0.181672 -0.069958 -0.070096 0.224027 0.502029 -0.125877 -0.006354 -0.116461 -0.159656 0.326327 -0.108403 -0.120654 0.162283 0.00000 -1.11140636e+00 -2.38571543e-01 -1.35291864e-02 3.63710790e+02 5.10632254e+00 1.56616601e+02 1.88674982e-01 5.55527218e-01 1.02488179e+02 -7.1475 0.0007 0.0010 0.0013 4.5693 12.2308 18.3782 25.4755 37.0694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9869 22.8960 36.8949 45.5607 62.9842 97.4856 101.2913 103.6095 126.4800 155.5070 197.8490 204.1485 219.1330 228.2528 237.9625 245.5998 250.8871 305.3917 332.3781 358.0918 376.6635 380.2915 421.0957 432.2657 480.4052 517.2436 538.2509 563.6380 633.2869 674.5439 679.8827 741.4372 744.5143 776.0030 793.2090 814.7761 834.7128 837.8769 886.7008 907.4974 913.7282 947.8579 952.7449 960.7759 970.2665 977.3756 984.2227 987.7579 1000.3582 1010.5343 1025.8694 1112.4376 1112.8293 1121.1311 1141.5216 1149.0731 1158.1053 1180.7698 1193.7898 1210.8350 1216.7089 1243.2613 1279.6421 1285.9321 1294.7461 1307.6924 1319.2237 1332.1129 1339.7984 1379.0916 1379.7345 1385.6709 1398.3520 1433.8750 1437.4655 1463.1210 1466.0600 1468.9662 1473.4761 1479.3809 1483.8632 1487.0879 1492.2404 1504.2547 1570.1344 1597.1189 1624.2816 1643.9543 2964.6431 2966.1135 2970.5899 2973.6093 2989.7583 3007.0314 3038.1327 3056.5146 3063.1454 3066.8460 3070.5668 3071.9121 3077.4656 3096.8990 3128.6087 3131.3933 3142.5443 3157.9757 3164.9209 3170.9058 3.8671 3.0453 4.7650 4.2076 5.8976 3.4621 3.0942 2.4222 3.5470 4.2393 2.2688 5.8471 2.0496 1.3415 3.2319 1.0603 1.3919 4.9349 3.6183 2.0818 3.9117 2.5370 2.9228 4.9449 3.7020 2.3956 4.8780 2.9500 6.9591 4.7432 6.9888 3.9135 5.3170 1.1577 3.3333 1.3032 5.2707 1.5936 1.9019 5.4758 1.1936 1.3677 1.2854 2.6850 1.3591 2.9959 8.7553 1.7574 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