Gaussian 09 GINC-KIMIK2109 CBGUSER 000152196 EM64L-G09RevD.01 2-Sep-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13470.inp" -scrdir="/scratch/" chk=000152196.chk nprocshared=8 mem=21GB #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 000152196 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 12 33 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 34 1.3578 0.981 1.2219 1.5304 1.53 1.0966 1.0967 1.5301 1.0969 1.0968 1.5318 1.097 1.0969 1.5318 1.0966 1.0968 1.5346 1.0968 1.0975 1.5286 1.0975 1.0974 1.53 1.0977 1.0972 1.5094 1.0959 1.0958 1.4693 1.0962 1.0961 1.2005 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 33 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 2 10 10 111.8897 111.2224 109.7266 109.6335 109.5831 109.4042 107.1822 111.3217 109.6623 109.4688 109.4569 109.6736 107.1646 113.4541 109.3908 109.2835 108.8212 108.916 106.7566 111.2336 109.7353 109.5762 109.5717 109.4276 107.2079 115.8738 108.0521 108.5392 109.1256 108.4995 106.3432 112.4632 109.4833 109.5549 109.4413 109.2641 106.4532 115.3279 108.5951 108.5484 109.3041 108.2474 106.4578 113.1214 109.3959 109.469 108.0091 107.9437 108.8055 112.407 108.9712 109.4813 109.3527 109.6218 106.8486 123.6957 110.0916 126.1959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 11 13 11 13 13 14 13 14 14 34 14 34 1 1 1 1 -1 -1 -2 -2 180.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9722 180.1202 179.9958 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 33 33 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 10 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 2 1 2 1 2 -0.5291 -179.1206 -178.4608 -57.1837 60.12 60.1252 -178.5977 -61.294 -57.3341 63.943 -178.7533 179.0459 57.3421 -59.2065 -59.4564 178.8398 62.2912 57.785 -63.9188 179.5326 -178.6538 59.9333 -57.5287 59.9492 -61.4637 -178.9257 -57.3541 -178.767 63.771 179.1075 56.3509 -58.5758 -58.8712 178.3722 63.4455 57.1551 -65.6015 179.4718 178.6202 -59.4876 56.9032 -59.8714 62.0209 178.4117 57.4081 179.3004 -64.3088 177.6818 -59.2853 56.0669 -60.1289 62.904 178.2561 55.3441 178.377 -66.2708 179.6157 -59.9382 59.2015 57.6996 178.1456 -62.7147 -58.502 61.944 -178.9163 61.8855 -176.7304 -60.1975 -60.7704 60.6138 177.1466 -176.3375 -54.9533 61.5795 178.8268 0.2789 57.5945 -120.9535 -59.8941 121.5579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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= 7750 NPrTT= 38580 LenC2= 6304 LenP2D= 20341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.29D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00334 0.00344 0.00358 0.00366 0.00369 0.00369 0.00388 0.00638 0.02247 0.02925 0.03114 0.03445 0.03461 0.03462 0.03465 0.03480 0.03488 0.03541 0.03660 0.04548 0.04654 0.04801 0.04809 0.04814 0.04814 0.04818 0.04860 0.05153 0.05251 0.06097 0.07937 0.08267 0.08345 0.08350 0.08385 0.08433 0.08445 0.08452 0.08479 0.09463 0.12168 0.12215 0.12243 0.12280 0.12282 0.12291 0.12291 0.13300 0.14706 0.16002 0.16043 0.21447 0.21685 0.21879 0.21899 0.21907 0.21909 0.21965 0.22315 0.22928 0.23652 0.26648 0.28851 0.29071 0.29275 0.29292 0.29396 0.29411 0.29492 0.30131 0.32379 0.33714 0.33937 0.33950 0.33967 0.33979 0.34009 0.34021 0.34030 0.34035 0.34041 0.34047 0.34056 0.34062 0.34089 0.34103 0.34118 0.34173 0.34530 0.35791 0.37854 0.42799 0.51418 0.88269 1.04439 RFO step: Lambda=-3.69748884D-07. 1 2 0.00087781 0.00000084 0.00000062 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65829 1.88217 2.36302 2.91963 2.92010 2.09774 2.09806 2.91973 2.09766 2.09749 2.91976 2.09843 2.09775 2.91818 2.09841 2.09828 2.91714 2.09428 2.09814 2.91044 2.09170 2.09169 2.94097 2.09280 2.09518 2.86429 2.09368 2.09409 2.78948 2.09373 2.09515 2.33218 2.03042 1.90216 1.97673 1.90852 1.90766 1.90595 1.90693 1.85403 1.97719 1.90790 1.90728 1.90665 1.90707 1.85369 1.97633 1.90609 1.90676 1.91026 1.90607 1.85436 1.97074 1.90542 1.90500 1.91179 1.91259 1.85467 1.96933 1.91221 1.90901 1.90466 1.90761 1.85769 1.95762 1.91802 1.91763 1.90879 1.90914 1.84948 1.98187 1.91277 1.91209 1.90252 1.88539 1.86547 1.97849 1.93970 1.93861 1.88094 1.87973 1.83972 1.98270 1.91046 1.90572 1.89851 1.90290 1.85954 2.12204 1.93720 2.22394 3.14443 3.14430 3.13293 3.14279 -0.00003 3.14074 -3.14008 -1.00947 1.01241 1.01326 -3.13931 -1.11743 -1.00959 1.12102 -3.14029 -3.13807 1.01177 -1.00962 -1.00679 -3.14014 1.12166 1.01422 -1.11912 -3.14052 3.14038 1.00936 -1.01105 1.00908 -1.12194 3.14083 -1.01199 3.14017 1.11976 -3.13457 1.02281 -1.00728 -1.00355 -3.12935 1.12375 1.01978 -1.10603 -3.13612 3.14012 -1.01580 1.01268 -1.01563 1.11164 3.14012 1.01263 3.13990 -1.11481 -3.13554 -1.00346 1.03812 -1.00548 1.12660 -3.11501 1.01957 -3.13154 -1.08996 3.13549 -1.02607 1.01626 1.00297 3.12459 -1.11626 -1.01542 1.10620 -3.13465 1.11289 -3.04452 -1.01506 -1.02486 1.10091 3.13037 -3.04582 -0.92005 1.10941 3.12970 -0.01278 0.97548 -2.16699 -1.00155 2.13916 0.00018 -0.00005 -0.00027 0.00005 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00003 0.00001 0.00005 0.00006 0.00003 0.00004 0.00005 -0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00019 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00011 -0.00018 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00013 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 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0.00027 -0.00001 0.00004 0.00015 -0.00011 -0.00015 -0.00015 -0.00021 -0.00025 -0.00025 -0.00013 -0.00017 -0.00017 -0.00136 -0.00135 -0.00129 -0.00128 -0.00164 -0.00163 2.65873 1.88209 2.36270 2.91980 2.92015 2.09777 2.09809 2.91981 2.09769 2.09752 2.91981 2.09853 2.09784 2.91830 2.09845 2.09834 2.91717 2.09441 2.09829 2.91057 2.09181 2.09182 2.94089 2.09291 2.09530 2.86424 2.09368 2.09411 2.78952 2.09376 2.09519 2.33235 2.03047 1.90208 1.97656 1.90848 1.90766 1.90600 1.90698 1.85417 1.97713 1.90785 1.90724 1.90667 1.90704 1.85387 1.97609 1.90615 1.90678 1.91040 1.90610 1.85437 1.97057 1.90542 1.90500 1.91183 1.91261 1.85480 1.96930 1.91219 1.90901 1.90470 1.90769 1.85760 1.95746 1.91801 1.91759 1.90889 1.90928 1.84948 1.98177 1.91290 1.91205 1.90252 1.88554 1.86533 1.97834 1.93964 1.93843 1.88109 1.87978 1.83993 1.98262 1.91034 1.90577 1.89859 1.90294 1.85956 2.12237 1.93653 2.22428 3.14458 3.14406 3.13305 3.14273 -0.00008 3.14070 -3.14086 -1.01030 1.01175 1.01257 -3.14006 -1.11801 -1.01043 1.12013 -3.14101 -3.13811 1.01168 -1.00976 -1.00696 -3.14036 1.12138 1.01427 -1.11913 -3.14057 3.13990 1.00894 -1.01163 1.00869 -1.12227 3.14034 -1.01259 3.13963 1.11906 -3.13401 1.02335 -1.00662 -1.00298 -3.12881 1.12440 1.02045 -1.10538 -3.13535 3.13956 -1.01636 1.01209 -1.01627 1.11100 3.13945 1.01218 3.13945 -1.11529 -3.13547 -1.00337 1.03809 -1.00542 1.12669 -3.11504 1.01959 -3.13149 -1.09003 3.13555 -1.02597 1.01648 1.00308 3.12475 -1.11599 -1.01543 1.10624 -3.13450 1.11278 -3.04467 -1.01522 -1.02507 1.10066 3.13012 -3.04595 -0.92022 1.10924 3.12834 -0.01413 0.97419 -2.16827 -1.00319 2.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000038 0.004106 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.554757e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 12 33 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 34 1.4067 0.996 1.2505 1.545 1.5452 1.1101 1.1102 1.5451 1.11 1.1099 1.5451 1.1104 1.1101 1.5442 1.1104 1.1104 1.5437 1.1082 1.1103 1.5401 1.1069 1.1069 1.5563 1.1075 1.1087 1.5157 1.1079 1.1081 1.4761 1.108 1.1087 1.2341 1.0745 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 33 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 2 10 10 108.9855 113.2583 109.35 109.3011 109.203 109.2591 106.228 113.2848 109.3145 109.2791 109.243 109.2669 106.2083 113.2354 109.2111 109.2495 109.4499 109.2095 106.2468 112.9152 109.1725 109.1487 109.5373 109.5833 106.2646 112.8343 109.5613 109.378 109.1289 109.2978 106.4377 112.1633 109.8943 109.872 109.3659 109.3859 105.9675 113.5527 109.5936 109.555 109.0065 108.0251 106.8835 113.359 111.1367 111.0742 107.7697 107.7004 105.4083 113.6003 109.4611 109.1898 108.7767 109.0281 106.5436 121.584 110.9934 127.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 A59 A60 A61 11 13 11 13 14 13 14 34 14 1 1 1 -1 -1 -2 180.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1553 179.5036 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 33 33 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 10 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 2 1 2 1 -0.0015 179.9512 -179.9131 -57.8382 58.007 58.0557 -179.8694 -64.0242 -57.8454 64.2295 -179.9252 -179.7982 57.9701 -57.8471 -57.6849 -179.9167 64.2662 58.1106 -64.1211 -179.9383 179.9307 57.8321 -57.9291 57.816 -64.2826 179.9562 -57.9827 179.9188 64.1576 -179.5975 58.6027 -57.7128 -57.4989 -179.2987 64.3858 58.4291 -63.3707 -179.6862 179.9154 -58.2013 58.0222 -58.1911 63.6922 179.9157 58.0194 179.9028 -63.8737 -179.653 -57.4939 59.4799 -57.6096 64.5495 -178.4767 58.4171 -179.4238 -62.4501 179.6506 -58.7895 58.2276 57.466 179.0259 -63.957 -58.1792 63.3807 -179.6022 63.764 -174.4382 -58.1589 -58.7201 63.0777 179.357 -174.5125 -52.7148 63.5645 179.3185 -0.7322 55.8911 -124.1596 -57.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275441 0.000000 7.421797 6.711347 0.000000 6.209164 5.259153 1.530424 0.000000 8.720016 7.737254 1.530032 2.525562 0.000000 4.895636 4.381463 2.527092 1.530071 3.886271 0.000000 9.980858 9.166707 2.559877 3.908307 1.531778 5.086332 0.000000 3.717927 2.862187 3.888191 2.526928 5.052486 1.531835 6.401900 0.000000 11.310144 10.311451 3.956089 5.124176 2.598615 6.445531 1.534565 7.651097 0.000000 2.351570 2.439204 5.070654 3.897026 6.387293 2.544109 7.629862 1.528595 8.969950 0.000000 12.569858 11.706819 5.148684 6.464512 3.973174 7.674893 2.589292 8.976705 1.529954 10.218693 0.000000 1.357793 1.221931 6.384953 5.061989 7.587540 3.896998 8.922458 2.535123 10.186155 1.509382 11.503653 0.000000 12.797300 12.090716 5.475050 6.871623 4.521885 7.951833 3.088176 9.316511 2.492704 10.464725 1.469350 11.801796 0.000000 13.107508 12.528715 6.005167 7.410982 5.244058 8.369212 3.883356 9.755360 3.549365 10.815180 2.669875 12.176775 1.200531 0.000000 7.505833 6.994868 1.096588 2.162781 2.160606 2.769069 2.802275 4.180370 4.239218 5.195053 5.281031 6.565293 5.305935 5.623397 0.000000 7.515614 7.004701 1.096688 2.161669 2.158394 2.745456 2.786598 4.178376 4.236278 5.193298 5.252433 6.569879 5.646966 6.216836 1.765152 0.000000 6.405195 5.234709 2.162167 1.096862 2.742855 2.159232 4.176343 2.762780 5.228823 4.192566 6.618918 5.192247 7.241633 7.922092 3.068446 2.517986 0.000000 6.368429 5.208266 2.159630 1.096776 2.763275 2.161936 4.198978 2.745355 5.251589 4.167835 6.657551 5.165133 6.990147 7.472885 2.498931 3.065900 1.765243 0.000000 8.837724 7.698919 2.158490 2.739857 1.097048 4.156419 2.152703 5.154309 2.834119 6.550257 4.250109 7.652735 5.092625 5.967349 3.064616 2.510172 2.499142 3.079622 0.000000 8.842111 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6.946276 4.544834 8.061870 3.127320 9.439025 2.537806 10.588738 1.476127 11.938121 0.000000 13.315197 12.729646 6.117128 7.513582 5.300476 8.512031 3.961993 9.903515 3.624771 10.969770 2.710239 12.337581 1.234139 0.000000 7.629890 7.131039 1.110076 2.180789 2.179099 2.811875 2.805954 4.250994 4.246772 5.260575 5.290665 6.648853 5.357458 5.716666 0.000000 7.629240 7.121441 1.110246 2.180281 2.179953 2.809527 2.810240 4.248426 4.245804 5.258176 5.294671 6.644049 5.752836 6.381943 1.775884 0.000000 6.507741 5.330504 2.180297 1.110036 2.809220 2.179417 4.252189 2.800803 5.270189 4.233536 6.695704 5.249611 7.338652 8.048105 3.096279 2.536787 0.000000 6.506046 5.341764 2.179770 1.109942 2.809948 2.179658 4.250334 2.802454 5.272681 4.233880 6.693932 5.253503 7.034151 7.532417 2.535457 3.095579 1.775379 0.000000 9.016699 7.879331 2.179474 2.808849 1.110440 4.250122 2.182413 5.271387 2.799860 6.666554 4.258411 7.789379 5.125175 6.035042 3.094532 2.534307 2.579885 3.133647 0.000000 9.016042 7.886451 2.179708 2.808350 1.110083 4.250904 2.179034 5.272228 2.803261 6.667366 4.255458 7.792149 4.679085 5.328561 2.534759 3.095231 3.130688 2.580326 1.776262 0.000000 5.091465 4.869643 2.807482 2.178795 4.249026 1.110429 5.277672 2.182801 6.678196 2.790893 7.833425 4.206333 8.205154 8.702257 3.133381 2.578414 2.534302 3.094492 4.440057 4.783305 0.000000 5.088146 4.880267 2.807839 2.178435 4.249995 1.110362 5.277106 2.183344 6.680884 2.790225 7.832886 4.209747 7.934937 8.228590 2.581463 3.131206 3.094078 2.533367 4.783538 4.442570 1.776684 0.000000 10.197712 9.554280 2.817996 4.257327 2.182218 5.288863 1.108245 6.690636 2.175409 7.809268 2.815272 9.171377 2.780827 3.307106 2.587536 3.145159 4.791708 4.446286 3.098204 2.532340 5.468056 5.168981 0.000000 10.190133 9.543782 2.808967 4.252475 2.181368 5.279778 1.110286 6.683741 2.179115 7.800324 2.825068 9.162261 3.480873 4.354130 3.126926 2.581390 4.448601 4.786220 2.541310 3.095849 5.159798 5.454886 1.776885 0.000000 4.088349 2.836487 4.255147 2.812564 5.281871 2.184751 6.690316 1.106879 7.814745 2.174347 9.214327 2.784703 9.738263 10.321126 4.791543 4.449270 2.582218 3.133823 5.162100 5.458565 2.543102 3.100564 7.049484 6.817781 0.000000 4.085519 2.854225 4.254549 2.810814 5.281299 2.184460 6.688898 1.106874 7.815737 2.174601 9.212833 2.790506 9.512054 9.926451 4.451636 4.788768 3.129030 2.582151 5.457262 5.162451 3.099998 2.544636 6.820585 7.041922 1.767604 0.000000 11.551121 10.438981 4.247148 5.270534 2.800538 6.681270 2.180833 7.806286 1.107460 9.175770 2.184295 10.344052 2.782993 3.680865 4.445702 4.781247 5.443520 5.153492 3.115981 2.573228 7.030549 6.808833 2.536990 3.095264 7.931883 7.735533 0.000000 11.562104 10.451747 4.253216 5.285193 2.816082 6.689602 2.181275 7.819659 1.108722 9.185119 2.172365 10.355431 3.461538 4.625111 4.787663 4.438122 5.165732 5.470852 2.585910 3.149831 6.806065 7.041149 3.092576 2.526482 7.747924 7.952709 1.780152 0.000000 2.615957 3.179252 5.288992 4.260994 6.697092 2.818349 7.830324 2.197757 9.206611 1.107929 10.404953 2.133054 10.524838 10.783749 5.173364 5.466211 4.794007 4.454386 7.047335 6.821722 3.140964 2.591905 7.760886 7.950602 3.104369 2.552190 9.300431 9.474389 0.000000 2.626457 3.170892 5.283437 4.257958 6.692424 2.813082 7.825359 2.197130 9.200274 1.108145 10.400051 2.132305 10.722522 11.140260 5.461148 5.165128 4.454366 4.791657 6.817588 7.043664 2.586751 3.131741 7.955623 7.746476 2.554897 3.104237 9.459085 9.298647 1.762925 0.000000 13.614708 12.644301 6.086167 7.338523 4.759069 8.655068 3.535470 9.912837 2.190564 11.208469 1.107953 12.464898 2.111722 3.238694 6.273388 6.245939 7.424038 7.448870 4.890805 4.927647 8.765628 8.787529 3.842555 3.803563 9.984149 10.002063 2.534441 2.452461 11.342719 11.321173 0.000000 12.778534 12.047169 5.297098 6.703596 4.264345 7.840574 2.823956 9.215445 2.187603 10.380830 1.108707 11.725404 2.115500 3.248909 5.472502 5.183039 6.828911 7.052133 4.458528 4.794033 7.761446 7.959804 3.140702 2.601700 9.314606 9.478848 3.096812 2.519887 10.502446 10.348144 1.776612 0.000000 0.995999 2.388849 8.387197 7.086372 9.665314 5.813870 10.963605 4.516006 12.237647 3.274911 13.553559 1.970397 13.836057 14.189243 8.504913 8.502567 7.201004 7.201540 9.748819 9.749536 5.981623 5.980983 11.060992 11.053034 4.687734 4.687944 12.304081 12.315983 3.532726 3.539545 14.416816 13.633468 0.000000 13.696227 13.211493 6.764287 8.131107 6.089027 9.026378 4.831608 10.413244 4.632509 11.402963 3.784680 12.775255 2.308589 1.074453 6.217267 7.062793 8.763239 8.098040 6.911285 6.046436 9.250349 8.623682 4.027697 5.235241 10.919629 10.396364 4.592792 5.663235 11.119050 11.601466 4.267907 4.280931 14.577781 0.000000 2.6589988 0.1189460 0.1161831 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= 167 167 167 167 167 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 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= 7750 NPrTT= 38580 LenC2= 6255 LenP2D= 20187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.36D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 166 167 167 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.432705809177 -618.573823006544 -0.141117197368 -618.706133691559 -0.132310685015 -617.728540926771 0.977592764788 -618.727666131804 -0.999125205033 -618.833092888649 -0.105426756845 -618.834307569513 -0.001214680864 -618.834663850305 -0.000356280791 -618.834685932084 -0.000022081779 -618.834693150127 -0.000007218044 -618.834632530318 0.000060619810 -618.834632424397 0.000000105921 -618.834632616337 -0.000000191940 -618.834632639755 -0.000000023418 -618.834632645343 -0.000000005588 -618.834632645583 -0.000000000240 -618.834632645579 0.000000000004 -618.834632645583 -0.000000000003 -618.834632646 18 6.163940862129e+02 -3.026911657603e+03 9.990430500519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.67752012e-02 2.13563724e-01 -3.96196714e-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 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 -0.017133631 0.023947498 -0.012790828 -0.010156741 -0.038471434 0.021938568 0.002680393 -0.008107973 0.003477905 0.000927490 0.009025934 -0.005469570 0.008155560 -0.001216490 -0.000237542 -0.005866098 -0.006191138 0.005165562 0.002689309 0.005227925 -0.002621177 -0.001737952 0.000620693 -0.000618036 -0.012576711 -0.005813268 0.004840392 0.004368894 -0.006557318 0.001951785 0.000599752 0.005888108 0.001942570 0.029080311 0.017832657 -0.009791447 -0.011357139 -0.057198739 -0.025635543 0.013746917 0.056170412 0.023336636 0.000848919 0.007517365 0.002452179 -0.000015421 0.001883395 -0.007908228 -0.000720549 -0.007323015 -0.002254946 -0.000485666 -0.001472156 0.007531617 -0.002375863 -0.008051934 -0.002302754 -0.000887084 -0.001849570 0.008315784 0.000865826 0.001511813 -0.008084942 0.001682717 0.007879739 0.002184826 0.002670470 0.007483884 0.001941017 0.000126650 0.001939618 -0.008698238 -0.000994416 -0.005967894 -0.001300305 -0.000051968 -0.001654154 0.005944750 0.001105465 -0.001146764 0.006790270 -0.000337189 -0.007771392 -0.002446904 -0.001098937 0.008239298 -0.001368379 -0.001101726 0.005498945 -0.006550775 0.005915110 -0.003957247 0.001550389 0.000739039 0.001076234 -0.007645225 -0.010743033 -0.004925626 0.003806689 0.001437303 0.005932594 0.002553901 0.057198739 0.011865498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.844151413742 -618.844299230036 -0.000147816294 -618.844296235775 0.000002994261 -618.844300916828 -0.000004681053 -618.844336108438 -0.000035191610 -618.844335863392 0.000000245045 -618.844336222060 -0.000000358668 -618.844336236923 -0.000000014863 -618.844336252031 -0.000000015109 -618.844336252351 -0.000000000320 -618.844336252364 -0.000000000013 -618.844336252367 -0.000000000003 -618.844336252 12 6.155413552413e+02 -3.005305884337e+03 9.887463343385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 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 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85936 0.95494 0.89063 0.99344 1.20280 1.24498 0.20816 0.44070 0.49043 1.13255 0.85916 0.97811 0.85297 1.29967 1.05054 1.02361 0.44085 0.26585 0.32822 1.17431 0.81421 0.72346 0.61975 0.85903 0.88890 0.90397 0.05089 0.16022 0.18879 1.17431 0.81421 0.72338 0.62038 0.85865 0.88824 0.90558 0.04971 0.15855 0.19093 1.17431 0.81422 0.72344 0.62025 0.85940 0.88776 0.90495 0.04703 0.15564 0.18631 1.17430 0.81422 0.72290 0.62216 0.85920 0.88974 0.90413 0.04624 0.15609 0.17970 1.17430 0.81423 0.72327 0.62086 0.85612 0.89627 0.90426 0.04454 0.16066 0.17824 1.17428 0.81426 0.72324 0.61958 0.84813 0.89466 0.91850 0.04996 0.14011 0.19314 1.17432 0.81423 0.72517 0.62582 0.83948 0.89161 0.91562 0.03439 0.16203 0.19583 1.17424 0.81419 0.72694 0.63559 0.84929 0.91524 0.92417 0.06813 0.17361 0.20658 1.17425 0.81424 0.72627 0.65892 0.90235 0.86269 0.92086 0.13549 0.12427 0.18840 1.17473 0.81392 0.81090 0.24954 0.87134 0.79437 0.74145 0.10930 0.10304 0.16045 1.17461 0.81400 0.76188 0.28499 0.79666 0.91048 0.80942 0.14860 -0.04236 0.11958 1.17451 0.81413 0.73647 0.55680 0.80243 0.93241 0.82562 0.25319 0.18556 0.24289 0.51361 0.29104 0.51380 0.29386 0.51358 0.29099 0.51356 0.28976 0.51371 0.29773 0.51358 0.29138 0.51366 0.29516 0.51363 0.29431 0.51253 0.26678 0.51357 0.29997 0.51221 0.26981 0.51229 0.27000 0.51304 0.27698 0.51386 0.28504 0.50593 0.24156 0.50585 0.24210 0.50778 0.26000 0.50718 0.26726 0.47352 0.15132 0.49974 0.22581 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 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 -0.417826 -0.231527 -0.383534 -0.383940 -0.373305 -0.368689 -0.372733 -0.375855 -0.378497 -0.487979 -0.507740 0.170966 0.222147 -0.524003 0.195357 0.192338 0.195429 0.196679 0.188552 0.195043 0.191180 0.192061 0.220689 0.186459 0.217981 0.217713 0.209982 0.201102 0.252505 0.252055 0.232221 0.225560 0.375158 0.274452 0.00000 6.93228545e-02 1.64332799e-01 -4.25762266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1762 0.4177 -1.0822 1.1733 -91.1597 -86.9972 -86.8454 -10.5928 2.6337 5.2527 -2.8256 1.3369 1.4887 -10.5928 2.6337 5.2527 -141.7055 12.8865 -1.0149 38.8211 20.1454 -22.3290 2.4118 2.8216 6.8142 -4.5548 -10081.6577 -466.0534 -219.3027 -297.3635 43.3295 120.5355 28.1303 -14.9099 -3.5125 -1879.2363 -1883.9734 -119.5858 205.4572 45.2288 13.7301 0 -618.8443363 4.35E-9 7.82E-5 -2.1007853,0.9939706,1.1068147,-7.8754924,1.9580897,3.9052494 C01 [X(C12H20O2)] 0.0693229 0.1643328 -0.4257623 @ -0.000104627 0.000180914 -0.000081601 0.000064083 0.000222253 -0.000147741 0.000059159 0.000068791 -0.000055123 -0.000039965 -0.000070102 0.000051505 0.000006392 -0.000033829 0.000014338 0.000001091 0.000065426 -0.000038154 0.000000534 -0.000018000 0.000006576 -0.000018728 -0.000036997 0.000026513 0.000030994 0.000048384 -0.000017187 -0.000086075 0.000171173 -0.000069810 -0.000033629 0.000005551 -0.000010510 0.000053588 -0.000492220 0.000302909 -0.000058922 -0.000152632 -0.000062404 0.000049347 0.000141396 0.000057248 -0.000006951 0.000010692 0.000010737 -0.000004268 -0.000012952 -0.000017206 0.000000505 -0.000009519 -0.000018030 0.000006258 0.000017758 0.000018623 -0.000012717 -0.000040519 -0.000002184 -0.000002340 0.000000392 0.000037421 0.000004400 -0.000009967 -0.000020844 0.000003187 0.000023614 0.000016320 0.000004191 0.000047084 0.000006705 -0.000006819 0.000017056 -0.000059198 -0.000000699 -0.000038330 -0.000009783 0.000012662 -0.000008278 0.000050943 0.000011847 -0.000022170 0.000041856 -0.000017582 -0.000049498 -0.000003921 0.000012971 0.000000434 0.000005220 0.000014152 -0.000031630 -0.000010486 0.000003866 -0.000023942 0.000007102 -0.000000013 -0.000006703 -0.000021214 0.000049138 0.000013956 -0.000007094 0.000004971 0.000022414 -0.000001527 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000152196 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14588.inp" -scrdir="/scratch/" chk=000152196-Freq.chk nprocshared=8 mem=21GB #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 000152196 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 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 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 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 (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| 0.000492 0.000078 0.103498 0.014894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.150287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.1738657263 180 416 180 54 54 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320570 0.000000 7.549583 6.840855 0.000000 6.320181 5.371500 1.545002 0.000000 8.883270 7.907552 1.545249 2.580755 0.000000 4.968627 4.447150 2.580984 1.545053 3.963549 0.000000 10.130041 9.334379 2.580474 3.963030 1.545073 5.161458 0.000000 3.788959 2.916812 3.959260 2.574852 5.155599 1.544235 6.502533 0.000000 11.447331 10.457085 3.957717 5.153952 2.573205 6.501394 1.543686 7.728779 0.000000 2.409140 2.482858 5.140497 3.943996 6.487571 2.559517 7.720970 1.540137 9.045400 0.000000 12.723281 11.874508 5.173704 6.517310 3.971417 7.754676 2.593262 9.077802 1.556295 10.314193 0.000000 1.406707 1.250457 6.469136 5.128074 7.708772 3.921710 9.035109 2.553538 10.281958 1.515715 11.618940 0.000000 12.977142 12.272617 5.543231 6.946275 4.544834 8.061869 3.127320 9.439025 2.537806 10.588737 1.476127 11.938120 0.000000 13.315197 12.729646 6.117128 7.513582 5.300476 8.512030 3.961993 9.903515 3.624771 10.969770 2.710239 12.337581 1.234139 0.000000 7.629889 7.131039 1.110076 2.180788 2.179099 2.811875 2.805954 4.250994 4.246772 5.260575 5.290665 6.648852 5.357458 5.716666 0.000000 7.629239 7.121441 1.110246 2.180281 2.179952 2.809526 2.810241 4.248425 4.245803 5.258176 5.294671 6.644049 5.752835 6.381943 1.775884 0.000000 6.507741 5.330505 2.180297 1.110035 2.809220 2.179416 4.252189 2.800803 5.270188 4.233536 6.695704 5.249612 7.338651 8.048105 3.096279 2.536786 0.000000 6.506046 5.341764 2.179769 1.109943 2.809948 2.179657 4.250335 2.802454 5.272681 4.233880 6.693932 5.253503 7.034151 7.532418 2.535457 3.095578 1.775380 0.000000 9.016699 7.879331 2.179474 2.808849 1.110440 4.250121 2.182413 5.271387 2.799859 6.666554 4.258411 7.789379 5.125174 6.035042 3.094532 2.534307 2.579885 3.133648 0.000000 9.016042 7.886451 2.179707 2.808350 1.110083 4.250904 2.179033 5.272228 2.803260 6.667366 4.255457 7.792150 4.679084 5.328561 2.534760 3.095231 3.130687 2.580327 1.776262 0.000000 5.091465 4.869643 2.807482 2.178795 4.249026 1.110430 5.277672 2.182801 6.678196 2.790893 7.833426 4.206332 8.205154 8.702257 3.133381 2.578415 2.534302 3.094493 4.440058 4.783305 0.000000 5.088146 4.880267 2.807839 2.178435 4.249994 1.110362 5.277107 2.183344 6.680883 2.790225 7.832886 4.209747 7.934937 8.228591 2.581462 3.131206 3.094078 2.533367 4.783538 4.442570 1.776684 0.000000 10.197712 9.554281 2.817996 4.257327 2.182218 5.288863 1.108245 6.690636 2.175409 7.809269 2.815271 9.171378 2.780826 3.307106 2.587536 3.145160 4.791708 4.446286 3.098203 2.532340 5.468057 5.168982 0.000000 10.190133 9.543783 2.808968 4.252475 2.181368 5.279778 1.110286 6.683741 2.179114 7.800324 2.825067 9.162262 3.480873 4.354130 3.126926 2.581391 4.448601 4.786220 2.541310 3.095849 5.159798 5.454886 1.776884 0.000000 4.088349 2.836488 4.255146 2.812563 5.281870 2.184750 6.690316 1.106879 7.814745 2.174347 9.214327 2.784703 9.738262 10.321126 4.791543 4.449269 2.582218 3.133823 5.162100 5.458565 2.543103 3.100564 7.049484 6.817780 0.000000 4.085519 2.854225 4.254549 2.810815 5.281298 2.184460 6.688899 1.106874 7.815737 2.174601 9.212834 2.790506 9.512054 9.926451 4.451636 4.788768 3.129031 2.582151 5.457262 5.162452 3.099999 2.544637 6.820585 7.041922 1.767605 0.000000 11.551121 10.438982 4.247148 5.270535 2.800539 6.681270 2.180833 7.806286 1.107460 9.175771 2.184295 10.344052 2.782992 3.680865 4.445702 4.781247 5.443520 5.153492 3.115981 2.573228 7.030550 6.808833 2.536990 3.095263 7.931883 7.735534 0.000000 11.562103 10.451747 4.253216 5.285192 2.816082 6.689601 2.181274 7.819658 1.108721 9.185119 2.172365 10.355431 3.461538 4.625111 4.787662 4.438122 5.165731 5.470851 2.585909 3.149830 6.806065 7.041149 3.092575 2.526481 7.747924 7.952708 1.780151 0.000000 2.615957 3.179252 5.288991 4.260994 6.697091 2.818349 7.830324 2.197757 9.206610 1.107929 10.404953 2.133054 10.524838 10.783749 5.173363 5.466210 4.794007 4.454385 7.047335 6.821723 3.140963 2.591905 7.760886 7.950601 3.104369 2.552190 9.300431 9.474388 0.000000 2.626457 3.170893 5.283437 4.257958 6.692423 2.813082 7.825359 2.197130 9.200273 1.108145 10.400051 2.132306 10.722522 11.140260 5.461148 5.165128 4.454366 4.791658 6.817588 7.043665 2.586751 3.131741 7.955623 7.746476 2.554897 3.104237 9.459086 9.298647 1.762925 0.000000 13.614708 12.644302 6.086167 7.338523 4.759070 8.655068 3.535471 9.912837 2.190565 11.208470 1.107953 12.464898 2.111722 3.238694 6.273388 6.245940 7.424038 7.448871 4.890805 4.927647 8.765629 8.787530 3.842555 3.803563 9.984149 10.002063 2.534441 2.452461 11.342719 11.321173 0.000000 12.778534 12.047169 5.297098 6.703596 4.264345 7.840573 2.823956 9.215444 2.187603 10.380830 1.108706 11.725404 2.115500 3.248910 5.472502 5.183040 6.828911 7.052133 4.458528 4.794032 7.761446 7.959804 3.140701 2.601700 9.314605 9.478849 3.096811 2.519886 10.502446 10.348143 1.776612 0.000000 0.996000 2.388849 8.387197 7.086372 9.665314 5.813871 10.963605 4.516007 12.237647 3.274911 13.553559 1.970397 13.836057 14.189243 8.504913 8.502567 7.201004 7.201540 9.748819 9.749537 5.981623 5.980983 11.060993 11.053034 4.687734 4.687944 12.304081 12.315982 3.532726 3.539545 14.416816 13.633468 0.000000 13.696227 13.211494 6.764287 8.131107 6.089028 9.026378 4.831607 10.413244 4.632509 11.402963 3.784680 12.775256 2.308589 1.074452 6.217267 7.062793 8.763239 8.098040 6.911285 6.046436 9.250350 8.623683 4.027697 5.235241 10.919629 10.396364 4.592792 5.663234 11.119050 11.601467 4.267906 4.280931 14.577781 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,9,7,5,3,4,6,8,10,12,1,2/CRV:1.2,2.2,12.3,14.1/rA:34OO1CCCCCCCCCC3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s11;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6589985 0.1189460 0.1161831 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= 7750 NPrTT= 38580 LenC2= 6255 LenP2D= 20187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.36D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 166 167 167 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.462357149169 -618.593153482665 -0.130796333495 -618.690470763002 -0.097317280337 -617.901333042490 0.789137720512 -618.767640650362 -0.866307607873 -618.836003033130 -0.068362382767 -618.843755443327 -0.007752410197 -618.844223200111 -0.000467756784 -618.844257214651 -0.000034014540 -618.844269813124 -0.000012598472 -618.844327686523 -0.000057873399 -618.844327249524 0.000000436998 -618.844327839090 -0.000000589565 -618.844327845588 -0.000000006498 -618.844327855295 -0.000000009707 -618.844327856106 -0.000000000811 -618.844327856101 0.000000000005 -618.844327856112 -0.000000000011 -618.844327856 18 6.155413740955e+02 -3.005305922023e+03 9.887463543447e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773617. IVT= 118642 IEndB= 118642 NGot= 2818572288 MDV= 2685763452 LenX= 2685763452 LenY= 2685730611 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= 16290 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664958. 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= 16290 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= 6.80D-15 1.00D-09 XBig12= 1.70D+02 4.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 9.98D+01 2.78D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 2.95D-01 7.27D-02. 101 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.21D-04 1.09D-03. 46 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 9.19D-09 1.11D-05. 4 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 5.79D-13 7.97D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 2.15D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.03D-15 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.066 -5.767 129.304 2.224 -2.258 103.156 192.266 -12.261 249.207 6.341 -6.313 185.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.600S Sat Sep 2 11:59:30 2017 -18.80951 -18.76772 -10.03829 -9.92164 -9.91747 -9.90934 -9.89891 -9.89653 -9.89524 -9.89282 -9.88857 -9.88762 -9.88742 -9.88738 -1.01553 -0.93553 -0.74050 -0.73434 -0.71150 -0.68241 -0.65502 -0.62666 -0.58809 -0.55090 -0.52359 -0.51584 -0.51211 -0.47043 -0.44278 -0.43950 -0.42994 -0.41397 -0.41085 -0.40100 -0.39065 -0.37743 -0.36724 -0.36378 -0.34914 -0.33833 -0.33445 -0.32005 -0.31284 -0.31073 -0.29313 -0.29072 -0.28081 -0.27960 -0.27524 -0.27399 -0.26697 -0.23335 -0.23053 -0.22915 -0.05097 0.01202 0.01658 0.03836 0.07914 0.08247 0.09076 0.09496 0.10559 0.10953 0.11834 0.12781 0.13483 0.13668 0.14733 0.14895 0.15626 0.15899 0.16367 0.16688 0.17472 0.18074 0.18323 0.19051 0.19410 0.19584 0.20731 0.20950 0.21726 0.22235 0.23380 0.23678 0.24161 0.24360 0.25113 0.26057 0.26383 0.27619 0.27640 0.29407 0.29840 0.30328 0.30819 0.31961 0.32530 0.32928 0.34158 0.36747 0.37079 0.37506 0.38482 0.38935 0.41001 0.42012 0.43496 0.43767 0.44710 0.45262 0.46634 0.47299 0.48762 0.50042 0.50191 0.50286 0.52349 0.54310 0.54767 0.56125 0.58266 0.59217 0.61462 0.65130 0.67795 0.71448 0.77457 0.80438 0.81031 0.84026 0.84570 0.86183 0.88049 0.88228 0.90892 0.93457 0.94656 0.95708 0.97166 0.98056 0.98253 1.00771 1.01546 1.02414 1.04670 1.05831 1.09926 1.11068 1.12069 1.14250 1.15573 1.16845 1.17472 1.19518 1.19879 1.25409 1.28837 1.29735 1.33925 1.36986 1.44690 1.54087 1.56529 1.67798 22.37758 22.39876 22.50957 22.55667 22.58892 22.61651 22.64287 22.65996 22.67410 22.68634 22.69124 22.76142 41.45222 41.52162 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 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 -0.417826 -0.231533 -0.383539 -0.383944 -0.373310 -0.368694 -0.372736 -0.375852 -0.378504 -0.487984 -0.507741 0.170976 0.222153 -0.524002 0.195361 0.192340 0.195432 0.196680 0.188554 0.195045 0.191181 0.192064 0.220692 0.186460 0.217982 0.217712 0.209985 0.201106 0.252506 0.252055 0.232217 0.225557 0.375156 0.274452 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 O O C C C C C C C C C C C C -0.042670 -0.231533 0.004161 0.008168 0.010289 0.014551 0.034416 0.059842 0.032587 0.016576 -0.049968 0.170976 0.222153 -0.249550 0.00000 -6.74558640e-02 1.62838910e-01 4.26629373e-01 1.65065578e+02 -5.76729861e+00 1.29303664e+02 2.22413551e+00 -2.25847059e+00 1.03155999e+02 -1.1003 -0.0004 0.0007 0.0009 5.8808 13.0756 14.8439 23.3296 35.5176 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 14.8123 22.7437 35.3036 48.0080 53.4670 77.6990 96.7410 106.1291 122.5630 143.4896 153.0272 177.4918 187.0552 205.7548 296.7063 325.5111 338.8530 410.2731 449.6939 497.9618 501.1631 549.7894 589.1483 632.6648 638.2388 639.0411 722.8629 726.7823 742.4327 777.1784 826.6907 842.4895 857.2780 878.8076 938.0930 984.4966 1002.9753 1004.4770 1019.9023 1042.1797 1066.5334 1073.9756 1081.5307 1084.9334 1103.4781 1112.1163 1119.9673 1189.4972 1201.4183 1220.8973 1236.2713 1244.4797 1264.6623 1272.3908 1282.4559 1288.1488 1295.7555 1299.0752 1300.5782 1317.6676 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