Gaussian 09 GINC-KIMIK2028 CBGUSER 000201512 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15958.inp" -scrdir="/scratch/" chk=000201512.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201512 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 16 16 16 9 15 16 4 9 23 5 6 8 7 17 18 10 19 20 9 21 22 11 12 24 25 26 13 27 14 28 15 29 15 30 31 32 33 1.2137 1.3765 1.4482 1.4914 1.3972 1.0094 1.5698 1.5504 1.5236 1.5353 1.1048 1.1018 1.5246 1.1095 1.1081 1.5189 1.106 1.1056 1.41 1.3993 1.0959 1.098 1.0966 1.3879 1.0916 1.3996 1.0924 1.4116 1.0874 1.3983 1.0845 1.0937 1.098 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 9 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 4 4 11 1 1 3 6 6 6 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 2 2 13 2 2 2 31 31 32 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 23 23 5 6 8 6 8 8 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 11 12 12 3 7 7 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 31 32 33 32 33 33 117.8696 114.5546 121.1089 124.2008 103.2746 108.9093 111.6165 110.8369 109.4176 112.4184 107.2384 110.4599 111.2932 110.8351 111.1423 105.9236 113.514 108.9827 109.2246 109.4569 109.6598 105.7054 106.4353 112.2099 112.353 110.0231 109.9696 105.8866 119.3552 121.6693 118.9333 123.3045 128.2137 108.4812 111.9766 111.8343 110.9834 107.4055 107.0309 107.3491 121.1371 119.7772 119.0857 121.2252 120.4502 118.3238 118.6445 121.8673 119.4882 118.5641 119.7325 121.7031 112.6989 125.8132 121.4876 110.3469 101.7531 110.3402 110.9885 111.979 110.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 16 16 15 15 15 9 9 9 23 23 23 4 4 23 23 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 4 4 12 12 4 4 11 11 8 8 27 27 8 8 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 16 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 31 32 33 5 6 8 5 6 8 1 7 1 7 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 2 14 2 14 2 13 2 13 -179.8936 -0.0657 -62.0637 -179.9264 62.2133 -1.3359 116.5129 -118.7814 -177.2738 -59.4249 65.2807 -179.1824 1.0845 -3.3877 176.8791 1.0369 -119.8433 122.7895 -115.4544 123.6653 6.2982 120.0163 -0.8639 -118.2311 66.4332 -55.8311 -170.8629 179.3927 57.1284 -57.9033 -57.8001 179.9356 64.9038 -164.0083 18.3801 82.3155 -95.2961 -41.2864 141.102 -0.4778 -120.8779 119.94 120.1649 -0.2352 -119.4173 -122.3249 117.2751 -1.9071 -68.0743 52.5355 172.3849 53.9268 174.5366 -65.614 169.4621 -69.9281 49.9213 179.9617 -0.3221 -58.2381 121.4781 58.0193 -122.2646 -178.5732 1.4741 -0.8958 179.1515 178.6577 -1.0088 1.0363 -178.6302 0.2012 -179.8311 -179.8458 0.1219 -0.4762 179.704 179.1972 -0.6226 -179.7852 0.3785 0.2463 -179.59 179.9422 -0.244 -0.2418 179.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7804 LenP2D= 26113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.84D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00228 0.00243 0.00719 0.00780 0.00941 0.01057 0.01530 0.01979 0.02008 0.02047 0.02081 0.02088 0.02102 0.02105 0.02151 0.02210 0.02307 0.03365 0.03628 0.04429 0.04545 0.04762 0.05024 0.05306 0.05468 0.05613 0.06417 0.07103 0.07815 0.08295 0.08727 0.08983 0.09937 0.10600 0.10837 0.12511 0.12849 0.14694 0.15735 0.15914 0.15955 0.15991 0.16004 0.16023 0.16056 0.16079 0.16242 0.16611 0.18072 0.21707 0.22088 0.22310 0.22912 0.24224 0.24717 0.24903 0.25870 0.26527 0.27810 0.28220 0.29264 0.29681 0.30884 0.31762 0.32645 0.32776 0.33059 0.33137 0.33244 0.33528 0.33719 0.33976 0.34016 0.34102 0.34248 0.34391 0.34719 0.34877 0.35084 0.35749 0.36087 0.39461 0.40354 0.41525 0.41798 0.44356 0.45221 0.45837 0.46026 0.49057 0.50789 0.83411 RFO step: Lambda=-6.25508710D-09. 1 2 0.00013333 0.00000001 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.38394 2.65159 2.76841 2.80904 2.62454 1.92978 2.98788 2.95125 2.91023 2.92590 2.08499 2.08455 2.91616 2.09334 2.09192 2.90934 2.08236 2.08995 2.68606 2.67652 2.08957 2.08730 2.08795 2.65824 2.06885 2.66921 2.07080 2.67700 2.06792 2.67666 2.06771 2.09289 2.07829 2.09286 2.05037 2.02301 2.13446 2.11346 1.75328 1.91662 1.93736 1.91974 1.94223 1.98146 1.84048 1.90241 1.93317 1.92246 1.98100 1.88340 2.00426 1.87217 1.90289 1.90728 1.91957 1.85102 1.82448 1.98700 1.96917 1.91944 1.88971 1.87204 2.13348 2.09647 2.05134 2.19448 2.22380 1.86483 1.94136 1.94847 1.93022 1.88726 1.87092 1.88271 2.11919 2.10107 2.06292 2.12836 2.07711 2.07771 2.09575 2.11747 2.06996 2.08414 2.08328 2.11576 2.01601 2.17960 2.08757 1.94361 1.83475 1.94316 1.91419 1.91236 1.91434 -3.13417 0.00788 -1.07317 3.13836 1.06674 -0.32624 1.69576 -2.38202 2.98139 -1.27979 0.92561 -3.05722 0.07160 -0.07951 3.04931 0.43948 -1.62418 2.58939 -1.58019 2.63934 0.56972 2.49166 0.42800 -1.64161 1.06333 -1.06001 -3.05716 2.97717 0.85384 -1.14331 -1.11689 3.04296 1.04581 -2.69217 0.51716 1.65393 -1.41993 -0.52314 2.68619 -0.41797 -2.51289 1.63143 1.63220 -0.46273 -2.60159 -2.53710 1.65116 -0.48770 -1.08012 1.02972 3.12613 1.02400 3.13384 -1.05293 3.04924 -1.12411 0.97231 -2.92794 0.22671 -0.78833 2.36632 1.25201 -1.87653 -3.07853 0.06084 -0.00301 3.13637 3.08271 -0.05698 0.00573 -3.13397 -0.00084 -3.14086 -3.14026 0.00290 -0.00453 3.13749 3.13517 -0.00600 -3.13903 0.00214 0.00104 -3.14098 -3.14158 0.00048 -0.00042 -3.14155 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00004 0.00004 0.00004 0.00003 0.00014 0.00002 0.00015 0.00002 0.00013 0.00001 0.00005 0.00006 -0.00006 -0.00005 -0.00007 0.00000 0.00004 0.00010 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00022 0.00008 -0.00012 -0.00010 -0.00012 0.00004 0.00006 0.00008 -0.00010 -0.00008 -0.00006 0.00000 -0.00003 0.00012 0.00010 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 0.00001 0.00003 0.00002 0.00005 0.00000 0.00003 0.00002 0.00006 0.00006 0.00003 0.00008 0.00008 -0.00001 0.00003 0.00003 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 -0.00003 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 0.00006 -0.00007 0.00004 0.00006 -0.00005 0.00008 -0.00002 0.00001 0.00002 -0.00009 -0.00009 -0.00003 -0.00003 0.00007 0.00008 -0.00009 0.00004 -0.00010 0.00003 0.00012 -0.00003 0.00011 -0.00004 0.00002 -0.00002 0.00001 0.00006 -0.00004 -0.00001 -0.00008 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00008 -0.00002 -0.00002 -0.00001 0.00006 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00007 -0.00003 -0.00005 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00028 0.00012 -0.00010 -0.00008 -0.00009 -0.00009 -0.00004 -0.00004 -0.00024 -0.00019 -0.00020 -0.00006 0.00003 0.00008 0.00017 0.00009 0.00011 0.00007 0.00010 0.00012 0.00008 0.00006 0.00009 0.00004 0.00006 0.00001 0.00004 0.00006 0.00001 0.00004 0.00008 0.00002 0.00006 -0.00002 0.00012 0.00002 0.00016 -0.00004 0.00009 -0.00008 -0.00004 -0.00001 -0.00007 -0.00003 0.00000 -0.00012 -0.00008 -0.00004 0.00017 0.00017 0.00016 0.00020 0.00019 0.00018 0.00017 0.00016 0.00015 0.00012 0.00002 0.00009 0.00000 0.00008 -0.00001 0.00000 0.00012 -0.00013 -0.00001 -0.00001 -0.00005 0.00012 0.00008 0.00005 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 0.00001 0.00002 -0.00011 0.00005 -0.00010 0.00006 0.00011 -0.00005 0.00010 -0.00007 2.38397 2.65157 2.76842 2.80910 2.62450 1.92977 2.98780 2.95122 2.91026 2.92594 2.08499 2.08455 2.91615 2.09334 2.09193 2.90933 2.08237 2.08995 2.68608 2.67650 2.08956 2.08730 2.08794 2.65823 2.06885 2.66922 2.07080 2.67702 2.06792 2.67664 2.06771 2.09289 2.07829 2.09286 2.05035 2.02299 2.13441 2.11355 1.75327 1.91660 1.93735 1.91980 1.94221 1.98147 1.84048 1.90243 1.93322 1.92244 1.98096 1.88340 2.00426 1.87216 1.90291 1.90733 1.91954 1.85098 1.82446 1.98699 1.96918 1.91941 1.88978 1.87201 2.13343 2.09651 2.05134 2.19451 2.22377 1.86483 1.94139 1.94844 1.93022 1.88726 1.87092 1.88273 2.11919 2.10107 2.06292 2.12835 2.07712 2.07771 2.09575 2.11747 2.06996 2.08415 2.08328 2.11576 2.01602 2.17960 2.08757 1.94360 1.83473 1.94317 1.91418 1.91237 1.91435 -3.13389 0.00799 -1.07327 3.13828 1.06666 -0.32633 1.69573 -2.38206 2.98115 -1.27998 0.92542 -3.05727 0.07163 -0.07942 3.04948 0.43957 -1.62407 2.58946 -1.58009 2.63946 0.56980 2.49173 0.42809 -1.64157 1.06339 -1.06000 -3.05711 2.97723 0.85384 -1.14327 -1.11681 3.04299 1.04587 -2.69218 0.51728 1.65395 -1.41977 -0.52318 2.68629 -0.41805 -2.51293 1.63143 1.63212 -0.46276 -2.60159 -2.53722 1.65108 -0.48774 -1.07995 1.02988 3.12629 1.02420 3.13403 -1.05275 3.04941 -1.12395 0.97246 -2.92783 0.22673 -0.78824 2.36632 1.25209 -1.87654 -3.07853 0.06096 -0.00314 3.13636 3.08270 -0.05704 0.00585 -3.13389 -0.00079 -3.14082 -3.14033 0.00282 -0.00456 3.13747 3.13518 -0.00598 -3.13913 0.00219 0.00094 -3.14092 -3.14147 0.00043 -0.00032 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000555 0.000133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.724339e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 16 16 16 9 15 16 4 9 23 5 6 8 7 17 18 10 19 20 9 21 22 11 12 24 25 26 13 27 14 28 15 29 15 30 31 32 33 1.2615 1.4032 1.465 1.4865 1.3888 1.0212 1.5811 1.5617 1.54 1.5483 1.1033 1.1031 1.5432 1.1077 1.107 1.5396 1.1019 1.106 1.4214 1.4164 1.1058 1.1046 1.1049 1.4067 1.0948 1.4125 1.0958 1.4166 1.0943 1.4164 1.0942 1.1075 1.0998 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 9 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 4 4 11 1 1 3 6 6 6 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 2 2 13 2 2 2 31 31 32 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 9 23 23 5 6 8 6 8 8 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 11 12 12 3 7 7 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 31 32 33 32 33 33 117.4775 115.9097 122.2956 121.0925 100.4557 109.8144 111.0023 109.9931 111.2817 113.5291 105.4519 108.9998 110.7625 110.149 113.503 107.9109 114.8357 107.2673 109.0273 109.279 109.983 106.0554 104.5349 113.8467 112.8253 109.9758 108.2723 107.2597 122.2394 120.119 117.5331 125.7344 127.4143 106.8467 111.2319 111.6392 110.5933 108.1318 107.1959 107.8715 121.4208 120.3826 118.1964 121.9458 119.0098 119.0443 120.0778 121.3219 118.6002 119.4125 119.3632 121.2243 115.509 124.8818 119.6091 111.3605 105.1236 111.3349 109.6748 109.57 109.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 16 16 15 15 15 9 9 9 23 23 23 4 4 23 23 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 4 4 12 12 4 4 11 11 8 8 27 27 8 8 28 28 11 11 29 29 12 12 30 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 31 32 33 5 6 8 5 6 8 1 7 1 7 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 2 14 2 14 2 13 2 -179.5745 0.4513 -61.4879 179.8147 61.1199 -18.6922 97.1601 -136.4797 170.8213 -73.3265 53.0338 -175.1656 4.1022 -4.5554 174.7124 25.1802 -93.0588 148.3611 -90.5381 151.2229 32.6428 142.7618 24.5228 -94.0573 60.9242 -60.734 -175.1622 170.5794 48.9212 -65.507 -63.9929 174.3489 59.9207 -154.2499 29.6311 94.7631 -81.3559 -29.9735 153.9074 -23.9477 -143.9782 93.4743 93.518 -26.5125 -149.06 -145.3651 94.6044 -27.9431 -61.8863 58.9983 179.1143 58.6709 179.5556 -60.3285 174.7085 -64.4068 55.7091 -167.7588 12.9894 -45.1681 135.5802 71.7348 -107.517 -176.387 3.4861 -0.1726 179.7005 176.6265 -3.265 0.3282 -179.5633 -0.0479 -179.958 -179.9238 0.1661 -0.2596 179.7647 179.6318 -0.3438 -179.853 0.1226 0.0595 -179.9649 -179.9994 0.0274 -0.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.230971 0.000000 2.299484 6.442014 0.000000 3.580707 5.685691 1.491365 0.000000 3.633018 6.353842 2.400763 1.569821 0.000000 4.514463 6.410352 2.475151 1.550355 2.568925 0.000000 2.461944 7.366572 2.367443 2.499996 1.535303 3.565553 0.000000 4.564721 4.164165 2.493952 1.523629 2.525096 2.554750 3.568024 0.000000 1.213734 7.361948 1.397197 2.430672 2.446204 3.472451 1.518932 3.505565 0.000000 5.170973 6.358841 3.057396 2.571799 3.948571 1.524614 4.810543 3.057067 4.320525 0.000000 5.910845 3.604369 3.788066 2.532926 3.271888 2.965037 4.610548 1.409969 4.795591 3.366648 0.000000 4.532700 3.708792 2.844284 2.553110 3.415463 3.774818 4.035860 1.399346 3.709723 4.024524 2.419764 0.000000 6.966488 2.320946 4.918094 3.819930 4.497226 4.309315 5.762069 2.436794 5.916215 4.465926 1.387879 2.804921 0.000000 5.837323 2.470322 4.234802 3.843412 4.614519 4.917724 5.318425 2.438783 5.075069 4.993667 2.807367 1.399599 2.451468 0.000000 6.918318 1.376483 5.079352 4.316986 5.039366 5.113341 6.045622 2.793812 6.015104 5.159137 2.407696 2.405341 1.411568 1.398310 0.000000 8.652071 1.448227 7.101070 6.590571 7.260274 7.470375 8.068173 5.087384 7.932993 7.358745 4.823032 4.272319 3.663302 2.875412 2.419875 0.000000 4.339318 5.744599 3.155391 2.212995 1.104783 3.334834 2.187302 2.495176 3.203210 4.625629 3.018668 3.234550 4.028625 4.204418 4.517550 6.642095 0.000000 4.354955 7.006745 3.181515 2.221409 1.101848 2.560056 2.188960 3.263041 3.218858 4.077053 3.676882 4.358659 4.959126 5.500300 5.731760 8.037540 1.761408 0.000000 4.272465 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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 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 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 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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 1.13241 0.85928 0.97016 0.82423 1.09263 1.08795 1.23965 0.32664 0.31391 0.36398 1.13228 0.85938 0.94347 0.89148 1.02705 1.15818 1.26614 0.21738 0.32809 0.43546 1.15919 0.83108 0.82251 0.73436 1.07515 1.05983 0.97222 0.31669 0.29151 0.18832 1.17440 0.81382 0.73076 0.54684 0.86887 0.86053 0.81873 -0.03306 -0.01872 -0.05106 1.17427 0.81415 0.72245 0.65787 0.90144 0.89609 0.87490 0.16876 0.15506 0.14802 1.17430 0.81415 0.72485 0.63948 0.91349 0.86060 0.88675 0.21504 0.09970 0.12836 1.17421 0.81424 0.72601 0.62991 0.91309 0.90811 0.87745 0.18410 0.17175 0.13260 1.17434 0.81385 0.75011 0.41912 0.89864 0.88948 0.82302 -0.16154 -0.14897 0.11482 1.17455 0.81408 0.79486 0.21850 0.78773 0.79750 0.91303 0.13018 0.11881 0.14934 1.17420 0.81433 0.72376 0.68561 0.92891 0.91846 0.88117 0.21708 0.22998 0.14537 1.17434 0.81399 0.75015 0.53227 0.93037 0.89637 0.80898 0.03168 0.19034 0.22123 1.17435 0.81394 0.74769 0.56845 0.92746 0.89611 0.80653 0.09704 0.15981 0.23015 1.17432 0.81405 0.74823 0.55200 0.93982 0.88407 0.81864 0.10415 0.14702 0.21721 1.17427 0.81408 0.74473 0.52106 0.92369 0.89980 0.83682 0.04086 0.17419 0.24494 1.17443 0.81399 0.77831 0.30115 0.76999 0.92947 0.85113 -0.03772 -0.03133 0.12484 1.17432 0.81428 0.75153 0.68045 0.90926 0.81489 0.92843 0.19293 0.11060 0.16359 0.51404 0.23945 0.51691 0.24781 0.51212 0.26091 0.51615 0.28574 0.50852 0.23985 0.50881 0.24237 0.49583 0.19302 0.51564 0.27667 0.51215 0.24168 0.51396 0.26038 0.51996 0.25026 0.51558 0.22346 0.51464 0.22938 0.51940 0.23336 0.51703 0.25985 0.51415 0.24116 0.51702 0.25975 3.1162 1.6277 -0.9832 3.6505 -101.5516 -95.7099 -93.3450 -19.3832 11.5302 1.0961 -4.6828 1.1589 3.5238 -19.3832 11.5302 1.0961 114.2392 0.6079 -20.3531 37.4734 7.5006 -23.9162 -1.6863 -2.9633 -20.4596 -26.7342 -4035.3502 -1104.1155 -531.7038 -336.5762 199.2022 -46.2991 8.8121 -19.2495 1.4055 -924.9994 -772.9522 -274.2759 37.9249 28.3647 -5.8781 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 0 202.1445999999999 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.556687 0.000000 2.359421 6.507309 0.000000 3.642308 5.795948 1.486481 0.000000 3.666936 6.488457 2.358516 1.581116 0.000000 4.418121 6.592959 2.494495 1.561737 2.574390 0.000000 2.514310 7.777423 2.353400 2.490323 1.548322 3.288000 0.000000 4.748192 4.257504 2.494447 1.540030 2.576661 2.594424 3.769882 0.000000 1.261529 7.625346 1.388846 2.437765 2.442137 3.325006 1.539559 3.637309 0.000000 4.987238 6.708886 3.062357 2.616273 3.979905 1.543165 4.538367 3.193705 4.122703 0.000000 6.095825 3.687665 3.793618 2.593753 3.487047 3.008301 4.877796 1.421402 4.943088 3.438129 0.000000 4.796928 3.762226 2.866892 2.562580 3.332787 3.868242 4.277432 1.416352 3.896255 4.300033 2.426457 0.000000 7.196504 2.384887 4.931704 3.888060 4.683402 4.398363 6.089561 2.466545 6.101412 4.636149 1.406679 2.810008 0.000000 6.132058 2.499668 4.261698 3.875797 4.577651 5.038229 5.624237 2.473509 5.289117 5.318150 2.821468 1.412486 2.448634 0.000000 7.218283 1.403161 5.125739 4.396117 5.138676 5.252499 6.410621 2.857684 6.251577 5.458343 2.446002 2.442627 1.416608 1.416426 0.000000 8.965746 1.464981 7.140242 6.666487 7.296871 7.648115 8.444835 5.161799 8.172584 7.752168 4.896629 4.303832 3.725431 2.892437 2.451927 0.000000 4.100522 5.956194 2.876173 2.202987 1.103328 3.471056 2.188956 2.582631 2.973449 4.778346 3.495708 2.960991 4.445373 4.044034 4.678468 6.643919 0.000000 4.573804 6.834832 3.285471 2.225603 1.103095 2.636116 2.230777 3.120764 3.371029 4.167435 3.630415 4.107772 4.849542 5.228128 5.538654 7.784295 1.784025 0.000000 4.082068 7.639322 2.713228 2.166369 2.677977 1.107746 2.923064 3.515995 3.098847 2.176526 4.057840 4.690829 5.460507 5.957350 6.278965 8.653961 3.742248 2.647256 0.000000 5.382054 6.450862 3.443188 2.189003 2.842728 1.106998 3.858237 2.836602 4.219570 2.185036 2.764251 4.238471 4.116730 5.237888 5.188319 7.638036 3.637657 2.504764 1.769416 0.000000 2.794458 8.208071 3.190825 3.414001 2.234082 4.356146 1.101936 4.486896 2.177987 5.619509 5.618121 4.758370 6.717392 6.018566 6.895565 8.751350 2.419846 2.850586 4.006476 4.848730 0.000000 2.912824 8.624740 2.991455 3.050103 2.224630 3.335051 1.105956 4.492450 2.158953 4.579655 5.456644 5.199569 6.761834 6.562346 7.244284 9.386349 3.079047 2.466504 2.628912 3.858089 1.777802 0.000000 2.658258 6.488302 1.021196 2.207839 3.345242 2.955894 3.329102 2.827875 2.106323 2.998888 4.063666 2.989522 5.075330 4.263086 5.162135 7.046219 3.785396 4.239687 3.279216 3.965761 4.118070 3.895552 0.000000 4.396689 7.190697 2.777961 2.907247 4.286415 2.199989 4.517437 3.616143 3.764138 1.105755 4.172178 4.463701 5.318688 5.557754 5.924659 8.083806 5.083845 4.681952 2.523498 3.109886 5.571221 4.570004 2.447572 0.000000 5.602539 5.832713 3.453438 2.890917 4.379623 2.204202 5.167432 2.892439 4.708364 1.104553 2.869034 3.905753 3.857977 4.692137 4.671727 6.900084 4.982871 4.608626 3.107957 2.576216 6.197437 5.385171 3.253277 1.789670 0.000000 5.794098 7.503877 4.062015 3.564604 4.760324 2.191251 5.271139 4.180498 4.979216 1.104893 4.196609 5.358259 5.354883 6.319591 6.317997 8.627891 5.637776 4.748541 2.524091 2.505233 6.371108 5.112479 4.022274 1.779290 1.786022 0.000000 6.452623 4.536980 4.176351 2.820304 3.635407 2.675621 5.031344 2.189301 5.257678 3.141793 1.094786 3.428948 2.152348 3.915948 3.425912 5.844881 3.880075 3.483847 3.686509 2.087932 5.860069 5.405124 4.514702 4.082195 2.694863 3.658893 0.000000 4.013769 4.658825 2.501551 2.746874 3.344394 4.194122 3.908865 2.170771 3.301625 4.655292 3.421692 1.095818 3.905801 2.167678 3.431372 4.956360 2.959831 4.311096 4.827292 4.763753 4.262686 4.906355 2.588827 4.584935 4.443365 5.752729 4.341010 0.000000 8.208958 2.563004 5.912644 4.776924 5.525715 5.047159 6.986114 3.463037 7.085212 5.204149 2.185556 3.904178 1.094298 3.431754 2.165272 4.024584 5.328020 5.523984 6.108723 4.580238 7.633675 7.579604 6.055082 5.996942 4.373157 5.754661 2.493009 4.999930 0.000000 6.461877 2.794399 4.870306 4.731802 5.337993 5.989103 6.222745 3.453619 5.777913 6.231251 3.915440 2.169799 3.449450 1.094183 2.193247 2.593636 4.702120 6.080026 6.853423 6.269139 6.485428 7.227775 4.786973 6.343293 5.618931 7.263396 5.010029 2.481027 4.345685 0.000000 8.687414 2.134169 6.941299 6.669652 7.453526 7.657457 8.476473 5.215033 8.004748 7.601106 5.129647 4.230868 4.097703 2.879051 2.777942 1.107510 6.871792 8.053544 8.652880 7.789989 8.817093 9.425729 6.699459 7.798040 6.735197 8.506423 6.121154 4.751126 4.525736 2.384903 0.000000 10.060469 2.048513 8.200477 7.665710 8.289671 8.569531 9.486919 6.141207 9.252101 8.629809 5.719377 5.369648 4.433175 3.964670 3.328220 1.099785 7.633135 8.710023 9.600324 8.483054 9.794219 10.412075 8.098596 9.009740 7.725641 9.448369 6.585412 6.052655 4.491754 3.687537 1.804515 0.000000 8.733532 2.133840 7.077930 6.644309 7.058363 7.783323 8.150904 5.211792 7.965488 8.075734 5.123967 4.228943 4.091378 2.879447 2.774939 1.107493 6.276297 7.577264 8.721634 7.791188 8.324365 9.144748 7.087780 8.383092 7.328945 9.007405 6.113771 4.748627 4.518200 2.391097 1.809645 1.804601 0.000000 1.0250517 0.2735056 0.2441166 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7772 LenP2D= 25878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.98D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.522827334108 -709.548517619123 -0.025690285015 -709.743144938268 -0.194627319145 -709.071695740172 0.671449198097 -709.784956042092 -0.713260301920 -709.850528741695 -0.065572699603 -709.852036873194 -0.001508131500 -709.852100384210 -0.000063511016 -709.852118704631 -0.000018320420 -709.852152001939 -0.000033297308 -709.852151768833 0.000000233106 -709.852152302548 -0.000000533715 -709.852152390770 -0.000000088222 -709.852152411605 -0.000000020834 -709.852152412658 -0.000000001054 -709.852152412678 -0.000000000019 -709.852152412718 -0.000000000040 -709.852152413 17 7.070088353416e+02 -3.852464147239e+03 1.336502451815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22599203e+00 6.40380381e-01 -3.86822067e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043670737 -0.047472633 0.033566413 0.011658429 0.003304173 -0.002471401 0.004835180 0.005338418 -0.030906672 -0.007786943 -0.001218503 0.005683859 0.001487365 -0.000776357 -0.009397995 -0.002168448 0.003636278 -0.006183883 -0.003226549 -0.003187583 -0.011106479 -0.007410063 0.003252731 0.002991900 0.036500922 0.038760732 -0.012523706 0.002676145 0.004415774 0.004508539 -0.003337431 0.006454026 -0.003853791 -0.005777873 -0.006179179 0.003767476 -0.001523524 -0.001396305 0.000029782 0.002919531 -0.003259571 0.001071960 0.002993101 0.010386254 -0.006221917 0.008705594 0.008915975 -0.005659969 -0.000117788 0.000887288 0.002408448 -0.000604488 0.003209702 0.001835013 0.001184584 -0.002607828 -0.001108698 -0.000109026 -0.000478544 0.000309755 -0.000907764 -0.000405097 0.002981540 -0.000421497 -0.000910611 0.003043120 -0.001331363 -0.002114780 0.009483453 -0.003857463 -0.002883967 0.005101116 0.004196978 -0.000195324 -0.000373241 -0.001629902 0.005301169 0.000767499 -0.000115163 0.002037719 -0.001108172 -0.002968022 0.000420269 0.000720819 0.003703995 0.001768148 -0.001240824 0.002966078 -0.005130858 0.002674056 0.000034507 -0.004043639 0.008386294 0.003614358 -0.006581510 0.003548613 -0.000512722 -0.009246364 -0.000722905 0.047472633 0.010555095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.863111880703 -709.863286789384 -0.000174908681 -709.863287161398 -0.000000372014 -709.863459602087 -0.000172440689 -709.863456838738 0.000002763349 -709.863460238019 -0.000003399281 -709.863460205846 0.000000032173 -709.863460271044 -0.000000065198 -709.863460273271 -0.000000002227 -709.863460273342 -0.000000000071 -709.863460273402 -0.000000000060 -709.863460273363 0.000000000039 -709.863460273 12 7.063064491468e+02 -3.822981768416e+03 1.322102721159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797019 -18.725486 -14.018965 -9.993302 -9.969108 -9.962377 -9.955317 -9.915863 -9.912364 -9.912245 -9.910806 -9.908229 -9.907944 -9.905898 -9.904816 -9.889342 -0.972495 -0.938016 -0.858390 -0.781842 -0.724965 -0.705783 -0.691149 -0.680195 -0.650513 -0.619377 -0.569574 -0.556660 -0.549031 -0.532656 -0.520944 -0.487732 -0.453293 -0.441327 -0.423254 -0.417072 -0.409656 -0.397325 -0.392483 -0.386139 -0.381450 -0.372751 -0.366953 -0.361080 -0.351409 -0.339127 -0.333998 -0.330600 -0.325910 -0.316545 -0.305630 -0.299951 -0.284080 -0.282032 -0.275084 -0.233522 -0.214088 -0.197708 -0.191038 -0.045583 -0.034022 -0.013905 0.038994 0.062395 0.075230 0.080607 0.086778 0.088311 0.099535 0.102810 0.112759 0.123593 0.129531 0.135752 0.143925 0.146223 0.149226 0.157341 0.162277 0.163905 0.164789 0.176446 0.181922 0.186717 0.190474 0.201689 0.205105 0.211738 0.215086 0.225835 0.229194 0.238328 0.256361 0.259548 0.274203 0.276850 0.282342 0.287894 0.292344 0.300804 0.311963 0.320062 0.329351 0.334970 0.346992 0.352488 0.358980 0.369774 0.376175 0.380083 0.389925 0.394964 0.397383 0.408823 0.416172 0.420010 0.426926 0.438851 0.448715 0.452025 0.464121 0.479457 0.485986 0.502622 0.515812 0.524835 0.544626 0.551479 0.577679 0.591016 0.593930 0.619662 0.634453 0.654087 0.666822 0.700407 0.722953 0.736836 0.761449 0.781633 0.800967 0.810547 0.832435 0.835659 0.857579 0.869549 0.889908 0.916534 0.921654 0.942089 0.965423 0.973182 1.009441 1.012181 1.018390 1.041933 1.045791 1.062232 1.079263 1.084289 1.099899 1.116401 1.118791 1.128428 1.167572 1.170639 1.195524 1.221038 1.239885 1.266702 1.291182 1.342814 1.399837 1.440555 1.487697 1.519696 1.683992 1.785301 22.304397 22.438850 22.507441 22.525239 22.568182 22.575668 22.582770 22.633445 22.656332 22.670087 22.709261 22.723448 22.785729 31.515842 41.554547 41.564977 29.116496 29.117703 22.044603 15.958082 15.956981 15.959975 15.958332 15.954382 15.954269 15.954672 15.954187 15.954253 15.956770 15.956102 15.957286 15.957239 2.539873 2.444927 1.962142 1.558148 1.596901 1.456810 1.562829 1.615678 1.580509 1.662764 1.399948 1.454004 1.504439 1.461993 1.490861 1.308087 1.539440 1.216799 1.226332 1.159957 1.185865 1.333794 1.325112 1.176793 1.274378 1.254025 1.462172 1.357779 1.309353 1.233210 1.470136 1.714492 1.322412 1.399281 1.325422 1.339963 1.841215 1.602477 1.566839 1.136035 2.000379 1.966050 2.102269 1.367949 1.642715 2.107656 1.876632 1.332278 1.206485 1.155668 1.423824 1.303007 1.253922 1.141944 1.377960 1.317273 1.318691 1.163118 1.306563 1.306329 1.244314 1.460330 1.458743 1.197946 1.443327 1.279631 1.226679 1.608439 1.487113 0.989037 1.239928 1.535773 1.551706 1.196978 1.395345 1.437201 1.303056 1.498578 1.318063 1.430987 1.600581 1.425197 1.926802 1.723791 1.512420 1.767670 1.781173 1.874753 1.999463 1.849830 1.713873 1.726879 1.870923 1.566710 2.170274 1.961463 2.103491 2.286150 1.735798 2.244882 1.782947 2.261236 1.935502 2.191226 1.863862 1.964527 1.933986 2.062708 2.711070 1.974305 2.278937 1.784099 2.100568 2.083704 2.562809 3.024760 2.381458 2.172799 2.104855 2.194650 2.341917 2.435302 2.599531 2.754700 2.456850 2.540935 2.957081 2.628367 2.862867 2.725077 2.916943 2.806139 2.873597 3.005353 2.932923 2.904363 2.920278 3.042027 2.683690 2.558105 2.997641 2.674410 2.649546 2.725394 2.906707 2.614256 2.734544 2.657288 2.701309 2.789607 2.784270 2.608588 2.692047 3.303026 2.757867 2.826724 2.850928 2.895016 3.217587 3.651576 5.122259 5.373821 57.409894 57.405952 57.391668 57.413322 57.406551 57.407866 57.403878 57.397938 57.379897 57.385934 57.397559 57.399518 57.383102 80.074815 105.841544 105.844931 7.063064491468D+02 PT5968.400S Fri Nov 3 21:34:51 2017 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.210850 -0.258908 -0.450838 0.288876 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H 1S 2S 33 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 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 N 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 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 1.13251 0.85920 0.97410 0.84659 1.10995 1.05201 1.21778 0.34698 0.33490 0.37281 1.13233 0.85936 0.94543 0.90135 1.01821 1.12574 1.28506 0.23224 0.30880 0.45619 1.15920 0.83106 0.82344 0.73681 1.04739 1.07708 0.97838 0.25675 0.33090 0.19348 1.17444 0.81383 0.73050 0.56138 0.86700 0.85790 0.80894 -0.02106 -0.02192 -0.04210 1.17430 0.81415 0.72379 0.66070 0.87337 0.90898 0.87506 0.12319 0.19728 0.14488 1.17431 0.81416 0.72336 0.64645 0.91312 0.85756 0.88347 0.20651 0.08978 0.12702 1.17425 0.81423 0.72648 0.63430 0.89230 0.92564 0.86693 0.13355 0.22906 0.13591 1.17437 0.81390 0.74820 0.44625 0.88966 0.89746 0.80602 -0.15726 -0.21592 0.15900 1.17460 0.81413 0.79208 0.24411 0.79522 0.77072 0.89995 0.11992 0.12787 0.14405 1.17423 0.81436 0.72246 0.69534 0.92707 0.90913 0.87362 0.22536 0.21963 0.14936 1.17437 0.81401 0.74965 0.55872 0.91957 0.91304 0.78451 0.05318 0.18592 0.24129 1.17437 0.81396 0.74709 0.58537 0.92278 0.90881 0.78319 0.09850 0.14575 0.23668 1.17434 0.81408 0.74777 0.55657 0.92976 0.89747 0.80139 0.09746 0.12618 0.23074 1.17431 0.81410 0.74474 0.53823 0.91585 0.90592 0.81570 0.03690 0.15148 0.26349 1.17448 0.81402 0.77625 0.32528 0.75947 0.94027 0.82739 -0.03073 -0.06429 0.15917 1.17435 0.81432 0.74835 0.68725 0.91652 0.78019 0.93832 0.20137 0.10132 0.17548 0.51408 0.23782 0.51444 0.25747 0.51425 0.26311 0.51594 0.28460 0.50971 0.23657 0.50893 0.24507 0.49123 0.19405 0.51051 0.27530 0.51048 0.25068 0.51044 0.26787 0.51805 0.24995 0.51387 0.22597 0.51177 0.23855 0.51554 0.24326 0.51168 0.26674 0.51295 0.24086 0.51167 0.26662 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.246835 -0.264711 -0.434495 0.271087 -0.495697 -0.435742 -0.532651 0.438325 0.117346 -0.710571 -0.394269 -0.416502 -0.375759 -0.360722 0.318698 -0.537473 0.248103 0.228087 0.222637 0.199464 0.253723 0.246005 0.314718 0.214191 0.238842 0.221686 0.231998 0.260155 0.249678 0.241206 0.221575 0.246191 0.221713 0.00000 1.34579959e+00 5.48454707e-01 -5.23664282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4207 1.3940 -1.3310 3.9263 -103.8309 -93.8739 -95.7977 -20.6126 12.6904 1.4015 -5.9968 3.9603 2.0365 -20.6126 12.6904 1.4015 125.0333 -6.7864 -26.5751 35.2824 0.4289 -35.1439 -0.1783 -4.3084 -22.1427 -28.0919 -4422.6961 -1074.6034 -490.1142 -387.7182 246.5056 -15.9305 12.4243 0.6013 9.5894 -950.1172 -853.4416 -270.2778 48.8503 35.3594 -7.9417 0 -709.8634603 4.541E-9 9.821E-6 -4.4584425,2.9443865,1.5140559,-15.3249269,9.4350204,1.0419782 C01 [X(C13H17N1O2)] 1.3457996 0.5484547 -0.5236643 @ -0.000013108 -0.000012894 0.000011522 -0.000008829 0.000008920 0.000000394 -0.000030313 -0.000019441 0.000011684 -0.000011416 0.000016301 -0.000024973 0.000026903 0.000005697 0.000016162 0.000003543 -0.000008309 0.000008784 -0.000012313 -0.000002361 0.000015259 0.000007036 -0.000020359 0.000016784 0.000030566 0.000026267 -0.000004090 -0.000002982 0.000001262 -0.000005419 0.000003029 0.000000334 -0.000017591 -0.000008334 0.000010068 -0.000006676 -0.000005768 0.000007011 -0.000006915 0.000011412 0.000007080 0.000000898 0.000009127 -0.000008861 0.000013191 0.000000167 -0.000007417 0.000000790 -0.000002238 -0.000006475 0.000002613 -0.000003470 -0.000010602 -0.000003120 0.000000531 -0.000003156 -0.000009981 -0.000000823 0.000001719 -0.000008513 -0.000001232 -0.000009160 0.000004251 0.000001084 -0.000009208 -0.000002702 0.000007740 0.000006680 -0.000005103 0.000002384 0.000007214 -0.000005343 -0.000000466 0.000002240 -0.000009198 -0.000002780 0.000001525 -0.000008852 -0.000002276 -0.000000363 -0.000002839 0.000001801 0.000000224 0.000004838 -0.000001059 -0.000001539 -0.000004816 0.000000325 0.000002754 0.000006201 0.000001672 0.000008032 0.000003327 -0.000001133 0.000004781 0.000002870 0.000001218 0.000002036 0.000006564 202.1445999999999 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000201512 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-777.inp" -scrdir="/scratch/" chk=000201512-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 000201512 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000035 0.035572 0.010684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.7091780135 194 452 194 59 59 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 33 33 33 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 0 202.1445999999999 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.556687 0.000000 2.359420 6.507309 0.000000 3.642307 5.795948 1.486481 0.000000 3.666936 6.488456 2.358516 1.581116 0.000000 4.418121 6.592959 2.494495 1.561737 2.574390 0.000000 2.514310 7.777423 2.353400 2.490323 1.548322 3.288001 0.000000 4.748192 4.257504 2.494447 1.540030 2.576660 2.594424 3.769882 0.000000 1.261528 7.625346 1.388846 2.437765 2.442137 3.325006 1.539559 3.637309 0.000000 4.987238 6.708886 3.062358 2.616273 3.979904 1.543165 4.538367 3.193706 4.122703 0.000000 6.095824 3.687664 3.793618 2.593753 3.487046 3.008301 4.877796 1.421402 4.943088 3.438129 0.000000 4.796928 3.762226 2.866892 2.562579 3.332787 3.868242 4.277432 1.416352 3.896254 4.300032 2.426456 0.000000 7.196503 2.384886 4.931704 3.888060 4.683401 4.398364 6.089560 2.466545 6.101412 4.636149 1.406679 2.810008 0.000000 6.132057 2.499668 4.261697 3.875797 4.577651 5.038229 5.624237 2.473509 5.289117 5.318149 2.821468 1.412486 2.448634 0.000000 7.218282 1.403161 5.125739 4.396116 5.138675 5.252499 6.410621 2.857684 6.251576 5.458343 2.446001 2.442627 1.416608 1.416427 0.000000 8.965745 1.464981 7.140241 6.666487 7.296870 7.648115 8.444835 5.161799 8.172583 7.752168 4.896628 4.303832 3.725431 2.892437 2.451927 0.000000 4.100521 5.956195 2.876173 2.202987 1.103328 3.471057 2.188955 2.582631 2.973448 4.778346 3.495708 2.960991 4.445373 4.044035 4.678468 6.643919 0.000000 4.573803 6.834832 3.285471 2.225603 1.103095 2.636116 2.230777 3.120764 3.371028 4.167435 3.630415 4.107772 4.849542 5.228128 5.538654 7.784295 1.784025 0.000000 4.082069 7.639323 2.713229 2.166370 2.677977 1.107746 2.923064 3.515995 3.098848 2.176526 4.057840 4.690829 5.460508 5.957350 6.278965 8.653961 3.742248 2.647256 0.000000 5.382054 6.450862 3.443188 2.189003 2.842727 1.106998 3.858236 2.836602 4.219570 2.185036 2.764252 4.238471 4.116731 5.237888 5.188319 7.638036 3.637657 2.504763 1.769416 0.000000 2.794457 8.208072 3.190824 3.414001 2.234083 4.356146 1.101935 4.486896 2.177986 5.619509 5.618121 4.758371 6.717392 6.018566 6.895565 8.751350 2.419846 2.850587 4.006476 4.848729 0.000000 2.912824 8.624740 2.991455 3.050103 2.224631 3.335052 1.105956 4.492450 2.158953 4.579656 5.456644 5.199569 6.761835 6.562346 7.244284 9.386349 3.079046 2.466504 2.628912 3.858089 1.777802 0.000000 2.658257 6.488302 1.021196 2.207838 3.345241 2.955894 3.329102 2.827876 2.106323 2.998888 4.063666 2.989522 5.075330 4.263086 5.162135 7.046219 3.785396 4.239686 3.279216 3.965761 4.118070 3.895552 0.000000 4.396690 7.190696 2.777962 2.907248 4.286415 2.199989 4.517438 3.616143 3.764139 1.105755 4.172178 4.463701 5.318688 5.557754 5.924658 8.083805 5.083845 4.681952 2.523499 3.109886 5.571221 4.570005 2.447572 0.000000 5.602539 5.832712 3.453439 2.890917 4.379622 2.204201 5.167433 2.892439 4.708365 1.104553 2.869034 3.905753 3.857977 4.692136 4.671727 6.900084 4.982871 4.608626 3.107958 2.576215 6.197437 5.385171 3.253277 1.789671 0.000000 5.794098 7.503877 4.062016 3.564604 4.760323 2.191250 5.271139 4.180499 4.979216 1.104894 4.196610 5.358259 5.354884 6.319592 6.317997 8.627891 5.637776 4.748540 2.524091 2.505233 6.371108 5.112479 4.022274 1.779291 1.786023 0.000000 6.452622 4.536979 4.176351 2.820303 3.635407 2.675622 5.031343 2.189300 5.257678 3.141793 1.094786 3.428947 2.152348 3.915947 3.425912 5.844880 3.880075 3.483847 3.686509 2.087932 5.860069 5.405124 4.514701 4.082195 2.694862 3.658893 0.000000 4.013769 4.658826 2.501550 2.746873 3.344393 4.194122 3.908864 2.170771 3.301624 4.655292 3.421692 1.095818 3.905801 2.167678 3.431372 4.956360 2.959831 4.311095 4.827292 4.763753 4.262686 4.906355 2.588827 4.584935 4.443365 5.752729 4.341009 0.000000 8.208958 2.563004 5.912645 4.776924 5.525715 5.047160 6.986114 3.463037 7.085212 5.204149 2.185556 3.904178 1.094298 3.431755 2.165272 4.024584 5.328021 5.523984 6.108724 4.580238 7.633676 7.579605 6.055082 5.996941 4.373157 5.754661 2.493009 4.999930 0.000000 6.461877 2.794399 4.870306 4.731802 5.337993 5.989104 6.222745 3.453619 5.777913 6.231251 3.915439 2.169799 3.449450 1.094183 2.193247 2.593635 4.702120 6.080026 6.853423 6.269139 6.485429 7.227775 4.786973 6.343294 5.618931 7.263397 5.010029 2.481028 4.345685 0.000000 8.687414 2.134169 6.941299 6.669651 7.453526 7.657458 8.476473 5.215033 8.004747 7.601105 5.129647 4.230868 4.097703 2.879051 2.777942 1.107510 6.871793 8.053544 8.652881 7.789989 8.817093 9.425730 6.699459 7.798040 6.735197 8.506423 6.121154 4.751126 4.525736 2.384902 0.000000 10.060469 2.048513 8.200477 7.665710 8.289670 8.569531 9.486918 6.141207 9.252100 8.629809 5.719376 5.369648 4.433174 3.964670 3.328220 1.099785 7.633135 8.710023 9.600324 8.483054 9.794218 10.412075 8.098596 9.009740 7.725641 9.448369 6.585412 6.052655 4.491754 3.687537 1.804515 0.000000 8.733531 2.133840 7.077930 6.644309 7.058362 7.783323 8.150903 5.211791 7.965487 8.075734 5.123966 4.228943 4.091378 2.879447 2.774939 1.107493 6.276298 7.577264 8.721634 7.791188 8.324366 9.144748 7.087780 8.383092 7.328945 9.007405 6.113770 4.748627 4.518200 2.391096 1.809645 1.804601 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:10,16,6,11,12,13,14,7,5,8,15,9,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1ONCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s3s7;s6;s8;s8;s11;s12;s2s13s14;s2;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0250517 0.2735056 0.2441166 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= 8515 NPrTT= 43165 LenC2= 7772 LenP2D= 25878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.98D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.544770961285 -709.528034494732 0.016736466554 -709.725187650291 -0.197153155559 -709.766569090268 -0.041381439977 -709.857833234036 -0.091264143768 -709.862061755697 -0.004228521661 -709.863091774481 -0.001030018783 -709.863240071334 -0.000148296853 -709.863245876274 -0.000005804940 -709.863430179334 -0.000184303060 -709.863430165537 0.000000013797 -709.863430465813 -0.000000300276 -709.863430527741 -0.000000061928 -709.863430542143 -0.000000014402 -709.863430544721 -0.000000002578 -709.863430544746 -0.000000000026 -709.863430544775 -0.000000000029 -709.863430544796 -0.000000000021 -709.863430545 18 7.063065612357e+02 -3.822981880109e+03 1.322102710315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 3.27D+02 8.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.01D+02 1.59D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.80D-01 8.33D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 2.68D-04 1.52D-03. 60 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.70D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.73D-12 1.01D-07. 1 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 7.38D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.625 -3.383 143.185 2.386 10.573 107.661 340.862 -23.049 271.932 -3.419 42.557 179.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.699S Fri Nov 3 21:44:12 2017 -18.79702 -18.72549 -14.01897 -9.99330 -9.96911 -9.96237 -9.95532 -9.91587 -9.91237 -9.91225 -9.91081 -9.90823 -9.90794 -9.90590 -9.90481 -9.88934 -0.97250 -0.93802 -0.85839 -0.78184 -0.72496 -0.70578 -0.69115 -0.68020 -0.65051 -0.61938 -0.56957 -0.55666 -0.54903 -0.53266 -0.52094 -0.48773 -0.45330 -0.44133 -0.42325 -0.41707 -0.40966 -0.39732 -0.39248 -0.38614 -0.38145 -0.37275 -0.36695 -0.36108 -0.35141 -0.33913 -0.33400 -0.33060 -0.32591 -0.31655 -0.30563 -0.29995 -0.28408 -0.28203 -0.27509 -0.23352 -0.21409 -0.19771 -0.19104 -0.04559 -0.03402 -0.01390 0.03900 0.06239 0.07523 0.08060 0.08678 0.08831 0.09954 0.10281 0.11276 0.12360 0.12953 0.13575 0.14393 0.14622 0.14922 0.15735 0.16227 0.16391 0.16479 0.17645 0.18192 0.18672 0.19047 0.20169 0.20510 0.21174 0.21508 0.22583 0.22919 0.23832 0.25635 0.25954 0.27420 0.27686 0.28234 0.28790 0.29235 0.30079 0.31194 0.32006 0.32935 0.33497 0.34699 0.35248 0.35897 0.36977 0.37618 0.38008 0.38991 0.39496 0.39737 0.40880 0.41616 0.42001 0.42690 0.43885 0.44870 0.45202 0.46411 0.47946 0.48598 0.50262 0.51580 0.52483 0.54464 0.55149 0.57769 0.59102 0.59392 0.61967 0.63445 0.65410 0.66684 0.70041 0.72296 0.73683 0.76146 0.78163 0.80097 0.81055 0.83243 0.83568 0.85757 0.86954 0.88991 0.91654 0.92165 0.94209 0.96541 0.97318 1.00945 1.01218 1.01838 1.04193 1.04577 1.06223 1.07927 1.08429 1.09990 1.11640 1.11879 1.12842 1.16757 1.17063 1.19552 1.22104 1.23989 1.26670 1.29118 1.34282 1.39983 1.44055 1.48770 1.51972 1.68399 1.78530 22.30439 22.43885 22.50744 22.52524 22.56818 22.57567 22.58277 22.63345 22.65634 22.67009 22.70926 22.72344 22.78573 31.51584 41.55455 41.56497 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.246836 -0.264713 -0.434549 0.271342 -0.495616 -0.435883 -0.532656 0.438212 0.117367 -0.710575 -0.394283 -0.416512 -0.375744 -0.360717 0.318704 -0.537445 0.248074 0.228054 0.222634 0.199465 0.253721 0.246006 0.314705 0.214190 0.238845 0.221689 0.232033 0.260160 0.249676 0.241199 0.221566 0.246187 0.221702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.246836 -0.264713 -0.119844 0.271342 -0.019488 -0.013784 -0.032929 0.438212 0.117367 -0.035852 -0.162250 -0.156352 -0.126068 -0.119518 0.318704 0.152010 0.00000 -1.33398331e+00 6.01080482e-01 4.95220389e-01 2.06625438e+02 -3.38273784e+00 1.43184913e+02 2.38558205e+00 1.05725713e+01 1.07661257e+02 -19.9287 -6.5047 -2.6565 0.0004 0.0006 0.0009 30.1029 56.7544 61.2885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5175 56.7525 61.2805 101.4222 117.5972 130.4622 173.7349 183.2150 201.4241 235.4293 248.6677 273.1634 281.8346 357.5816 372.4216 394.0281 414.3570 464.8836 489.4458 507.0755 511.4847 553.4877 584.3545 608.5864 633.3558 652.1804 723.2655 738.1607 766.3313 787.8317 815.0277 821.9730 834.3100 880.2543 906.7978 943.2534 955.7156 969.7978 987.9100 991.6982 1002.0819 1007.3851 1049.3292 1078.0620 1095.2667 1112.3663 1115.0947 1129.6072 1158.1376 1159.7231 1179.4689 1202.0774 1227.9266 1234.8003 1264.2531 1274.2282 1284.7103 1303.0082 1311.6072 1328.6211 1364.6578 1369.9615 1389.8432 1415.9016 1436.5919 1454.4850 1467.5846 1471.6519 1473.8864 1475.6608 1478.7831 1488.5577 1501.2414 1580.6245 1622.4474 1660.1777 2960.2830 2982.1427 2986.1647 3013.6427 3023.8841 3033.1553 3048.2223 3074.9230 3079.3790 3083.4595 3095.3998 3125.7049 3134.5752 3141.4261 3160.4396 3168.1312 3562.2923 3.4720 4.3474 5.7765 3.1309 3.3967 2.5943 1.9375 2.0758 1.9110 2.0080 1.3876 3.4865 3.6019 3.2273 3.2616 4.8951 2.9813 3.9481 3.8726 2.4584 2.1017 2.5638 4.1178 2.7317 6.5074 2.1248 2.3893 3.6123 2.3121 1.8995 2.6404 1.3019 1.6094 2.5169 2.2344 2.0126 1.5514 1.3819 7.2578 1.9665 2.6467 1.6734 2.7026 2.2256 1.7379 1.2614 1.8463 1.9624 1.3456 1.5432 1.2436 1.6489 2.1427 3.0677 1.2544 1.5352 2.1493 1.3171 1.7592 1.4869 2.1023 4.4233 1.2288 3.7907 1.1721 1.0830 1.0501 1.0922 1.0710 1.0780 1.0533 1.0603 2.3407 7.1789 6.4150 8.9040 1.0330 1.0373 1.0591 1.0627 1.0635 1.0994 1.1040 1.0992 1.1012 1.1002 1.1023 1.0993 1.0879 1.0874 1.0946 1.0961 1.0780 0.0018 0.0083 0.0128 0.0190 0.0277 0.0260 0.0345 0.0411 0.0457 0.0656 0.0506 0.1533 0.1686 0.2431 0.2665 0.4478 0.3016 0.5027 0.5466 0.3724 0.3240 0.4628 0.8285 0.5961 1.5380 0.5325 0.7364 1.1597 0.8000 0.6946 1.0334 0.5182 0.6600 1.1490 1.0825 1.0550 0.8349 0.7658 4.1734 1.1395 1.5659 1.0006 1.7533 1.5240 1.2283 0.9196 1.3526 1.4754 1.0634 1.2229 1.0193 1.4038 1.9036 2.7559 1.1812 1.4686 2.0901 1.3176 1.7831 1.5464 2.3067 4.8911 1.3985 4.4774 1.4252 1.3499 1.3326 1.3937 1.3707 1.3831 1.3571 1.3843 3.1081 10.5673 9.9492 14.4592 5.3334 5.4350 5.5641 5.6865 5.7293 5.9591 6.0436 6.1232 6.1525 6.1633 6.2230 6.3277 6.2977 6.3226 6.4418 6.4820 8.0598 2.0236 0.4417 2.9610 2.5671 3.6957 1.8074 1.1903 0.5652 0.2756 1.0712 0.0638 0.6240 0.5795 1.6995 3.2108 5.3582 0.4809 1.6668 10.2764 10.0951 24.0281 13.8378 29.3993 33.4878 6.1640 83.2671 3.3627 0.8346 23.5446 5.9705 3.0167 9.5726 62.9828 12.6376 10.5339 1.1617 2.0192 1.2711 32.9847 17.1674 15.1508 3.0407 3.5104 5.9534 3.1766 0.1729 19.9183 7.1008 0.7093 6.8619 103.6909 22.4356 49.2302 118.9956 3.7504 19.0473 119.1827 7.0323 18.5421 4.4830 60.3790 19.0304 16.0497 2.0740 10.8237 2.3113 13.2795 34.5662 44.4519 7.4729 8.8906 13.7402 106.7661 8.5117 58.6144 503.4245 66.1543 35.8289 18.1850 17.9972 16.2177 26.8214 48.3746 36.4287 12.1468 46.9812 27.4615 27.6439 4.3780 13.1838 14.9119 6.1598 16.5562 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 -0.08 0.00 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 0.00 0.10 -0.02 -0.06 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.05 0.12 0.07 0.12 -0.02 0.07 -0.18 0.01 -0.04 0.14 -0.02 0.06 -0.20 0.01 -0.05 0.13 0.00 0.00 -0.04 0.01 -0.08 0.13 -0.03 -0.08 -0.05 -0.03 -0.11 0.04 0.01 -0.02 0.16 -0.01 -0.02 0.11 -0.03 -0.08 -0.07 -0.02 -0.06 0.00 -0.03 0.07 -0.02 0.16 0.09 0.12 0.13 0.10 0.04 0.14 0.06 0.19 -0.03 0.12 -0.31 0.02 -0.07 0.26 -0.03 0.10 -0.34 0.02 -0.10 0.25 0.02 -0.24 0.17 0.01 -0.08 0.09 0.02 0.03 0.27 0.09 0.12 -0.09 -0.02 0.08 -0.10 -0.05 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