Gaussian 09 GINC-KIMIK2068 CBGUSER 000231452 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10859.inp" -scrdir="/scratch/" chk=000231452.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231452 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 8 9 17 21 5 9 10 6 7 22 8 23 24 11 12 9 13 14 15 25 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 34 35 36 1.195 1.2055 1.3737 1.4488 1.5067 1.4092 1.4367 1.5489 1.512 1.1226 1.5058 1.1073 1.1106 1.3998 1.4089 1.5586 1.4087 1.4092 1.3979 1.0908 1.3874 1.092 1.3948 1.0951 1.3963 1.0864 1.4006 1.0845 1.4126 1.0887 1.3985 1.0905 1.3974 1.0898 1.0871 1.0935 1.0936 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 17 5 5 9 4 4 4 6 6 7 5 5 5 8 8 23 5 5 11 1 1 6 2 2 4 4 4 13 7 7 15 7 7 16 10 10 18 10 10 19 11 11 17 12 12 17 3 3 15 13 13 20 14 14 20 18 18 19 3 3 3 34 34 35 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 6 7 22 7 22 22 8 23 24 23 24 24 11 12 12 6 9 9 4 8 8 13 14 14 15 25 25 16 26 26 18 27 27 19 28 28 17 29 29 17 30 30 15 16 16 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 118.0523 113.0399 121.1238 125.8302 105.0257 112.7059 107.9162 110.9357 109.7578 110.3229 107.1128 111.7741 111.8921 110.7485 110.7191 104.6587 119.1766 121.2204 119.5926 127.5829 124.9068 107.5101 126.4974 126.5221 106.9743 120.1054 120.0364 119.8539 120.9555 120.2377 118.8066 120.6308 119.8303 119.5374 119.62 120.8274 119.552 119.5517 121.4464 118.9987 118.4369 119.959 121.6039 118.7627 121.7922 119.4446 125.7224 112.6565 121.6209 120.7457 119.3238 119.9305 120.7581 119.3683 119.8736 119.4704 120.2376 120.2919 110.3551 110.3527 101.6568 112.108 110.9626 110.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 21 21 17 17 17 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 7 7 7 22 22 22 4 4 6 6 22 22 5 5 23 23 24 24 5 5 12 12 5 5 11 11 1 1 6 6 4 4 14 14 4 4 13 13 7 7 25 25 7 7 26 26 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 21 21 21 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 34 35 36 6 7 22 6 7 22 2 8 2 8 13 14 13 14 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 1 9 1 9 1 9 15 25 15 25 16 26 16 26 2 4 2 4 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 31 20 31 20 32 20 32 3 16 3 16 3 15 3 15 19 33 19 33 18 33 18 33 -0.6469 179.4937 62.4769 -61.9793 -179.7377 -5.6924 115.1962 -122.7338 175.1612 -63.9503 58.1198 -177.5261 3.3379 1.5726 -177.5634 172.1501 -8.5985 -6.8811 172.3703 5.645 -115.8309 127.156 -116.4018 122.1224 5.1093 121.4211 -0.0547 -117.0678 140.3472 -40.8329 -102.2025 76.6173 19.6449 -161.5353 176.2762 -3.8743 -61.6043 118.2452 54.0295 -126.121 178.5695 -1.2631 -0.2699 179.8975 -178.7069 1.7353 0.1081 -179.4497 1.1963 -179.6679 -178.6582 0.4776 179.1015 -0.6098 -0.1513 -179.8625 -179.178 1.4818 0.0753 -179.2649 0.2821 -179.8944 -179.883 -0.0595 0.0331 -179.6929 179.5922 -0.1338 0.0936 -179.9279 179.8085 -0.213 0.06 -179.8842 179.4164 -0.5277 -179.9856 -0.138 0.1939 -179.9585 179.8483 -0.0176 -0.4191 179.715 0.0406 179.965 -179.9378 -0.0134 -0.1182 179.9575 179.8257 -0.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10859 LenP2D= 35165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.05D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00150 0.00674 0.00965 0.01046 0.01200 0.01480 0.01883 0.01968 0.01991 0.02021 0.02037 0.02048 0.02065 0.02091 0.02095 0.02102 0.02106 0.02111 0.02115 0.02122 0.02132 0.02136 0.02157 0.02173 0.02286 0.02883 0.04569 0.04823 0.05057 0.05712 0.06343 0.08502 0.09674 0.09937 0.10606 0.15142 0.15560 0.15944 0.15987 0.15999 0.16000 0.16001 0.16004 0.16006 0.16014 0.16058 0.16072 0.16528 0.19709 0.20700 0.22003 0.22022 0.22129 0.22973 0.23558 0.23971 0.24050 0.24265 0.25011 0.25158 0.25355 0.25522 0.27422 0.29324 0.30730 0.31433 0.31710 0.31974 0.32496 0.32859 0.33860 0.34231 0.34403 0.34531 0.34618 0.34750 0.34793 0.34903 0.35023 0.35216 0.35447 0.35766 0.38978 0.40422 0.41044 0.41241 0.41403 0.41762 0.42612 0.44619 0.44681 0.45275 0.45629 0.46015 0.46287 0.47047 0.51359 0.53365 0.68652 0.79351 1.02714 RFO step: Lambda=-2.07143165D-08. 1 2 0.00131978 0.00000093 0.00000059 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 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D88 D89 D90 D91 D92 2.35883 2.38122 2.64702 2.76973 2.83716 2.65898 2.70679 2.94377 2.89416 2.09004 2.87423 2.09193 2.08050 2.67033 2.68170 2.90490 2.69283 2.69009 2.67083 2.07502 2.65542 2.07068 2.66401 2.06151 2.66314 2.06407 2.67837 2.06726 2.68061 2.06741 2.67080 2.07034 2.67028 2.07031 2.06945 2.09264 2.09266 2.07780 2.05310 1.97675 2.10896 2.19746 1.81860 1.97936 1.89132 1.95797 1.91694 1.89750 1.83466 1.93787 1.96993 1.89110 1.94793 1.88152 2.08485 2.12717 2.06975 2.22654 2.17393 1.88238 2.23765 2.18419 1.86114 2.11281 2.09179 2.07844 2.11957 2.08858 2.07504 2.10805 2.09649 2.07852 2.09070 2.08715 2.10533 2.09988 2.11009 2.07289 2.08028 2.08728 2.11561 2.09536 2.11842 2.06940 2.17688 2.01296 2.09333 2.11409 2.07405 2.09505 2.10592 2.08016 2.09708 2.07729 2.10388 2.10200 1.94244 1.94221 1.83391 1.91426 1.91475 1.91476 0.00524 3.14145 1.06881 -1.07203 3.14004 -0.24167 1.89236 -2.28230 2.90528 -1.24387 0.86466 -3.08099 0.08140 0.05493 -3.06587 -3.09704 0.02543 0.05063 -3.11009 0.29621 -1.74505 2.42319 -1.85184 2.39008 0.27514 2.31896 0.27770 -1.83724 2.58639 -0.61318 -1.64219 1.44143 0.48136 -2.71821 2.90892 -0.25992 -1.30134 1.81300 0.76769 -2.40115 3.07812 -0.06151 -0.00741 3.13615 -3.07960 0.07875 0.00450 -3.12034 0.11316 -3.04842 -3.00221 0.11940 3.11380 -0.03090 -0.00882 3.12967 -3.11306 0.05637 0.00979 -3.10397 0.00403 3.14061 -3.13951 -0.00293 0.00171 -3.13553 3.12671 -0.01052 0.00170 -3.14075 -3.13675 0.00399 -0.00361 -3.13793 3.11074 -0.02358 3.13832 0.00233 0.00182 -3.13416 3.14152 -0.00517 -0.00430 3.13219 0.00454 3.14006 -3.13619 -0.00067 -0.00358 -3.13911 3.13067 -0.00486 -0.00006 0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00003 -0.00002 -0.00004 2.35876 2.38128 2.64701 2.76970 2.83739 2.65899 2.70676 2.94375 2.89409 2.08999 2.87432 2.09193 2.08049 2.67032 2.68174 2.90484 2.69287 2.69011 2.67085 2.07503 2.65541 2.07070 2.66400 2.06151 2.66316 2.06406 2.67836 2.06726 2.68064 2.06741 2.67082 2.07034 2.67028 2.07032 2.06947 2.09265 2.09267 2.07781 2.05311 1.97670 2.10900 2.19747 1.81847 1.97936 1.89123 1.95799 1.91705 1.89758 1.83463 1.93784 1.97000 1.89110 1.94788 1.88156 2.08493 2.12709 2.06975 2.22646 2.17404 1.88234 2.23761 2.18422 1.86115 2.11277 2.09182 2.07843 2.11956 2.08857 2.07506 2.10807 2.09650 2.07850 2.09071 2.08711 2.10536 2.09988 2.11008 2.07290 2.08029 2.08729 2.11560 2.09533 2.11846 2.06938 2.17688 2.01294 2.09335 2.11408 2.07408 2.09503 2.10593 2.08018 2.09706 2.07730 2.10388 2.10199 1.94245 1.94222 1.83391 1.91427 1.91472 1.91474 0.00524 3.14144 1.06882 -1.07207 3.14002 -0.24224 1.89174 -2.28288 2.90495 -1.24426 0.86430 -3.08076 0.08161 0.05491 -3.06590 -3.09650 0.02580 0.05143 -3.10945 0.29687 -1.74435 2.42382 -1.85111 2.39084 0.27583 2.31951 0.27828 -1.83674 2.58480 -0.61485 -1.64392 1.43962 0.47982 -2.71982 2.90837 -0.26050 -1.30194 1.81237 0.76710 -2.40177 3.07806 -0.06152 -0.00739 3.13621 -3.07956 0.07878 0.00447 -3.12037 0.11335 -3.04821 -3.00199 0.11964 3.11367 -0.03114 -0.00878 3.12960 -3.11293 0.05651 0.00975 -3.10399 0.00403 3.14059 -3.13956 -0.00300 0.00172 -3.13549 3.12674 -0.01048 0.00168 -3.14077 -3.13666 0.00407 -0.00359 -3.13790 3.11074 -0.02356 3.13828 0.00232 0.00181 -3.13416 3.14155 -0.00516 -0.00431 3.13217 0.00455 3.14009 -3.13618 -0.00064 -0.00359 -3.13913 3.13065 -0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007502 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.251584e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 8 9 17 21 5 9 10 6 7 22 8 23 24 11 12 9 13 14 15 25 16 26 18 27 19 28 17 29 17 30 20 31 20 32 33 34 35 36 1.2482 1.2601 1.4007 1.4657 1.5014 1.4071 1.4324 1.5578 1.5315 1.106 1.521 1.107 1.101 1.4131 1.4191 1.5372 1.425 1.4235 1.4133 1.0981 1.4052 1.0958 1.4097 1.0909 1.4093 1.0923 1.4173 1.0939 1.4185 1.094 1.4133 1.0956 1.4131 1.0956 1.0951 1.1074 1.1074 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 17 5 5 9 4 4 4 6 6 7 5 5 5 8 8 23 5 5 11 1 1 6 2 2 4 4 4 13 7 7 15 7 7 16 10 10 18 10 10 19 11 11 17 12 12 17 3 3 15 13 13 20 14 14 20 18 18 19 3 3 3 34 34 35 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 6 7 22 7 22 22 8 23 24 23 24 24 11 12 12 6 9 9 4 8 8 13 14 14 15 25 25 16 26 26 18 27 27 19 28 28 17 29 29 17 30 30 15 16 16 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 117.634 113.2597 120.8346 125.9049 104.1979 113.4087 108.3645 112.1833 109.8327 108.719 105.1184 111.0315 112.869 108.3521 111.6082 107.8032 119.4532 121.8778 118.5879 127.5712 124.557 107.8523 128.2079 125.1451 106.6356 121.055 119.8505 119.0856 121.4422 119.6668 118.8909 120.7826 120.1201 119.0905 119.7884 119.5849 120.6264 120.3145 120.8992 118.7676 119.1915 119.5921 121.2158 120.0552 121.3768 118.5676 124.7263 115.334 119.939 121.1285 118.8341 120.0373 120.6605 119.1842 120.154 119.0198 120.5433 120.4359 111.2937 111.2803 105.0751 109.6788 109.7071 109.7077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 21 21 17 17 17 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 7 7 7 22 22 22 4 4 6 6 22 22 5 5 23 23 24 24 5 5 12 12 5 5 11 11 1 1 6 6 4 4 14 14 4 4 13 13 7 7 25 25 7 7 26 26 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 21 21 21 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 15 16 34 35 36 6 7 22 6 7 22 2 8 2 8 13 14 13 14 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 1 9 1 9 1 9 15 25 15 25 16 26 16 26 2 4 2 4 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 31 20 31 20 32 20 32 3 16 3 16 3 15 3 15 19 33 19 33 18 33 18 0.3001 179.9918 61.2385 -61.4228 179.9111 -13.8469 108.4243 -130.7659 166.4602 -71.2687 49.5412 -176.5275 4.6641 3.147 -175.6614 -177.4476 1.4569 2.9007 -178.1948 16.9714 -99.9841 138.8386 -106.1028 136.9417 15.7644 132.8667 15.9111 -105.2661 148.1893 -35.1324 -94.0903 82.588 27.5796 -155.7421 166.669 -14.8922 -74.5613 103.8775 43.9856 -137.5756 176.3632 -3.5243 -0.4245 179.688 -176.4483 4.5118 0.2578 -178.7821 6.4836 -174.6615 -172.0139 6.841 178.4075 -1.7705 -0.5052 179.3168 -178.365 3.2295 0.5611 -177.8444 0.2308 179.9436 -179.8808 -0.168 0.0979 -179.6525 179.1475 -0.6028 0.0973 -179.9516 -179.7228 0.2283 -0.2069 -179.7903 178.2322 -1.3511 179.8123 0.1338 0.1043 -179.5742 179.9961 -0.2962 -0.2466 179.4611 0.2603 179.9123 -179.6902 -0.0382 -0.2053 -179.8576 179.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 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AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972889 0.000000 7.891041 8.147919 0.000000 3.556183 2.400204 6.534787 0.000000 3.655585 3.651595 5.769151 1.501358 0.000000 2.487315 3.682223 6.468299 2.414130 1.557778 0.000000 4.493065 4.576056 4.239231 2.535083 1.531521 2.563948 0.000000 1.248238 2.486144 7.166999 2.362477 2.444580 1.520979 3.425934 0.000000 2.469390 1.260089 7.266471 1.407072 2.429483 2.471824 3.449577 1.537206 0.000000 4.909765 3.031805 6.839918 1.432371 2.551528 3.775820 3.235133 3.760861 2.528918 0.000000 5.619883 5.947402 3.758369 3.776494 2.543742 3.430664 1.413075 4.600559 4.783354 4.292927 0.000000 4.604955 4.483751 3.683630 2.985694 2.579718 3.363975 1.419096 3.719039 3.590821 3.581327 2.435098 0.000000 5.453357 2.882828 7.907115 2.487595 3.862953 4.872014 4.555239 4.478854 2.994323 1.424986 5.676625 4.639120 0.000000 6.015429 4.441640 6.433883 2.471428 2.911146 4.399477 3.221645 4.795503 3.799209 1.423537 3.862481 3.778325 2.455449 0.000000 6.627735 6.997582 2.496559 4.957248 3.856395 4.649725 2.465340 5.712058 5.902238 5.363732 1.413341 2.829675 6.671123 4.835467 0.000000 5.776691 5.783860 2.382163 4.367764 3.868841 4.590781 2.455500 5.013710 4.965792 4.796327 2.814619 1.405190 5.795003 4.756401 2.455163 0.000000 6.691056 6.924408 1.400742 5.192062 4.371753 5.124541 2.841912 5.880218 5.973556 5.570995 2.441389 2.446090 6.719142 5.218326 1.417333 1.418517 0.000000 6.862859 4.224197 8.520595 3.769326 5.002709 6.160366 5.538913 5.875267 4.402870 2.452327 6.495216 5.608045 1.409731 2.817437 7.384185 6.599923 7.428310 0.000000 7.315531 5.403277 7.188978 3.762320 4.319466 5.799021 4.519014 6.120165 4.983485 2.457175 5.005173 4.929010 2.827741 1.409274 5.797144 5.720463 6.119110 2.435538 0.000000 7.692751 5.328624 8.211184 4.280459 5.202305 6.564469 5.541005 6.587358 5.239658 2.848421 6.229887 5.746441 2.458620 2.452302 7.021882 6.582803 7.180115 1.413324 1.413054 0.000000 8.979295 9.376804 1.465678 7.577274 6.643661 7.335844 5.148144 8.228383 8.411994 7.851670 4.303179 4.897046 9.002267 7.260701 2.891043 3.725886 2.452504 9.548673 7.944868 9.082088 0.000000 4.473350 4.376322 6.232789 2.126883 1.106000 2.195218 2.157777 3.277881 3.214225 2.759718 2.643759 3.434982 4.114045 2.730301 4.046321 4.596025 4.842891 5.078503 4.052370 5.069812 6.922580 0.000000 2.906813 4.200096 7.352165 3.017498 2.211307 1.107000 3.411421 2.144549 3.075972 4.261705 4.036865 4.394680 5.319662 4.814783 5.333981 5.602981 6.000530 6.561136 6.163998 6.934955 8.097213 2.347915 0.000000 2.791420 4.509280 5.956368 3.303239 2.229748 1.100951 2.616254 2.181463 3.338943 4.637878 3.235184 3.300809 5.785013 5.131298 4.252152 4.294568 4.696172 7.058229 6.539506 7.395575 6.764553 2.870707 1.784043 0.000000 5.938999 6.364103 4.656423 4.090389 2.736953 3.534283 2.176805 4.897566 5.153118 4.580806 1.098053 3.433263 6.003854 4.028859 2.168606 3.912649 3.431948 6.782066 5.135100 6.431971 4.956427 2.409477 3.842571 3.420453 0.000000 4.107715 3.646646 4.543312 2.683603 2.801441 3.429434 2.185209 3.314379 2.962852 3.309820 3.433096 1.095757 4.111417 3.876253 3.925278 2.161587 3.433549 5.171983 4.991824 5.560906 5.853220 3.795990 4.499456 3.543446 4.346270 0.000000 4.982706 2.126421 8.420081 2.716990 4.212533 4.917932 5.012229 4.196775 2.666550 2.180743 6.263763 4.967981 1.090906 3.443819 7.275596 6.174583 7.233908 2.178149 3.918632 3.447501 9.599198 4.625453 5.370073 5.842456 6.635917 4.247626 0.000000 6.045857 4.993827 5.772810 2.715271 2.543456 4.081704 2.610730 4.802739 4.121382 2.194638 2.936429 3.443997 3.453825 1.092261 3.935873 4.319559 4.529561 3.909140 2.158861 3.431103 6.465376 2.184473 4.479595 4.660982 3.002646 3.839963 4.358936 0.000000 7.544504 8.019501 2.790572 5.900096 4.715768 5.458171 3.448430 6.640170 6.892658 6.253307 2.172846 3.923485 7.586178 5.573902 1.093945 3.454617 2.193778 8.221630 6.431143 7.729559 2.590788 4.721883 6.010997 5.007738 2.484093 5.019102 8.247532 4.590088 0.000000 6.214249 6.104018 2.559312 5.039200 4.761355 5.398134 3.454282 5.584686 5.464073 5.404338 3.908429 2.184559 6.211037 5.475143 3.436444 1.094026 2.166403 6.966916 6.328084 7.033706 4.022052 5.567896 6.459796 5.095632 5.006397 2.507685 6.496976 5.184917 4.348188 0.000000 7.450302 4.616653 9.432240 4.646908 5.974947 7.027776 6.542934 6.571873 5.051754 3.438871 7.552628 6.507674 2.162716 3.912973 8.419424 7.477981 8.383456 1.095575 3.431904 2.178972 10.506126 6.097339 7.415398 7.946649 7.863407 5.959766 2.493941 5.004659 9.276847 7.743650 0.000000 8.181090 6.445592 7.182520 4.635512 4.932055 6.454869 4.948278 6.957706 5.935111 3.444155 5.142956 5.435701 3.923245 2.166109 5.790854 6.044865 6.212405 3.432699 1.095563 2.179970 7.763364 4.523456 6.780000 7.109357 5.177630 5.675512 5.014115 2.469253 6.263018 6.689653 4.344186 0.000000 8.773766 6.331770 8.926265 5.375540 6.267936 7.648468 6.542445 7.678299 6.314027 3.943528 7.139383 6.715950 3.450307 3.444913 7.843820 7.447587 7.985152 2.183996 2.182608 1.095108 9.737403 6.081099 7.995214 8.471936 7.316643 6.551098 4.352150 4.332326 8.485699 7.847305 2.518257 2.518144 0.000000 8.815172 9.542433 2.133849 7.718391 6.624194 7.130889 5.201193 8.126257 8.501218 8.152551 4.231036 5.128300 9.386414 7.611146 2.879089 4.095673 2.776735 10.039882 8.420452 9.617238 1.107375 6.868223 7.813504 6.445017 4.752441 6.127505 9.946594 6.735560 2.389540 4.521108 11.032082 8.265549 10.335436 0.000000 9.352391 9.529659 2.133692 7.567792 6.647628 7.514482 5.202350 8.487433 8.550226 7.679782 4.229366 5.129386 8.838493 6.907843 2.877617 4.096218 2.777837 9.257914 7.455972 8.642583 1.107387 6.773642 8.208353 7.061126 4.749001 6.124090 9.539844 6.079554 2.382692 4.519249 10.234840 7.139709 9.222781 1.810659 0.000000 9.814801 10.191070 2.048278 8.503002 7.640967 8.309838 6.125274 9.120148 9.285509 8.747200 5.368009 5.716229 9.829908 8.178106 3.962573 4.430105 3.326951 10.334214 8.793806 9.870451 1.099524 7.971452 9.110535 7.711357 6.052261 6.591487 10.404185 7.438255 3.684628 4.484899 11.249830 8.598021 10.477936 1.804551 1.804567 0.000000 0.4061886 0.2120799 0.1579543 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10787 LenP2D= 34841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.617163585543 -935.720496353607 -0.103332768065 -935.809523589857 -0.089027236249 -935.336125339236 0.473398250620 -935.967557170758 -0.631431831522 -935.998268530233 -0.030711359474 -936.002565604144 -0.004297073911 -936.002778415897 -0.000212811753 -936.002810894147 -0.000032478250 -936.002834687964 -0.000023793817 -936.002836424611 -0.000001736646 -936.002835211743 0.000001212868 -936.002837612068 -0.000002400325 -936.002837721339 -0.000000109271 -936.002837723667 -0.000000002328 -936.002837723896 -0.000000000229 -936.002837723940 -0.000000000043 -936.002837723948 -0.000000000008 -936.002837724 18 9.324306309447e+02 -5.354180908583e+03 1.899763045339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21744717e+00 -1.58639736e+00 -1.60029081e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022631762 0.077237920 0.025120843 -0.062766415 0.004015941 0.049787547 0.007951692 -0.002988869 0.008662550 0.007786283 0.003787307 -0.004767734 -0.009925476 -0.002473683 -0.006441102 0.010998543 0.004257481 -0.009923418 -0.005718429 -0.003888227 -0.006719518 0.015101541 -0.076648948 -0.019382626 0.056050834 -0.001015982 -0.045315566 0.004070028 0.019323712 -0.001559877 -0.002253942 0.000961776 -0.004610535 -0.008446438 0.004722604 0.003560916 -0.008892958 0.007480422 0.010392898 0.003827262 0.001815375 -0.003828449 0.005285790 -0.001664434 -0.002093124 -0.000496218 0.000484605 -0.001083952 -0.003292921 0.002557208 0.011335610 -0.006061375 -0.003961950 0.005213876 0.005440680 -0.005962800 -0.006567343 -0.003467128 -0.010067399 0.001326370 0.003571997 -0.000634425 0.013751033 0.003367020 0.002376024 0.008767654 -0.003011130 -0.000479012 0.001056250 -0.003947422 -0.002411980 0.001049519 -0.002075820 0.000174084 -0.004301374 -0.002331255 0.000281127 0.001752121 0.002637688 -0.001453239 -0.003222375 0.002761196 0.001463111 -0.002006999 0.004752060 -0.002202261 -0.003668498 0.002000922 -0.000665469 0.002569545 -0.002420221 -0.000543366 0.002296987 0.002020530 -0.002551068 -0.002387739 -0.001286497 -0.005515048 0.000239049 0.004869992 0.003278869 -0.007204791 0.000781686 -0.006397533 -0.006515250 0.005749665 -0.002691871 -0.005282501 0.077237920 0.016093322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.017454753332 -936.017475252781 -0.000020499449 -936.017475172186 0.000000080594 -936.017475340565 -0.000000168379 -936.017475359748 -0.000000019183 -936.017475372870 -0.000000013122 -936.017475373292 -0.000000000422 -936.017475373356 -0.000000000065 -936.017475373327 0.000000000029 -936.017475373 9 9.314698961679e+02 -5.317227592053e+03 1.881793618382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13258 0.85907 0.98619 0.85316 1.12884 1.09765 1.12807 0.37053 0.22816 0.35274 1.13254 0.85913 0.97777 0.85984 1.03134 1.31762 1.02113 0.28119 0.43209 0.30134 1.13233 0.85935 0.94585 0.90172 0.99047 1.27513 1.16314 0.18010 0.44615 0.36731 1.15923 0.83094 0.81884 0.76228 1.02089 0.97892 1.06638 0.23470 0.11869 0.27667 1.17434 0.81400 0.72586 0.66933 0.81322 0.89254 0.89038 0.03750 0.09117 0.15913 1.17422 0.81409 0.72412 0.67115 0.93255 0.85745 0.90939 0.21957 0.06986 0.17359 1.17435 0.81398 0.75014 0.39021 0.87433 0.81063 0.91367 -0.11191 0.18812 -0.30164 1.17464 0.81385 0.79349 0.37413 0.78421 0.87401 0.80026 0.13550 0.08499 0.11422 1.17450 0.81402 0.78647 0.26383 0.82799 0.87182 0.80150 0.10917 0.13938 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0.22773 0.50487 0.21510 0.51593 0.25227 0.51431 0.23594 0.50520 0.18491 0.51791 0.22881 0.51526 0.24166 0.51062 0.23305 0.51534 0.25354 0.51597 0.25700 0.51547 0.25268 0.51157 0.26611 0.51164 0.26675 0.51262 0.23760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.136990 -0.213986 -0.261575 -0.267526 -0.267476 -0.545988 0.498128 0.050697 0.078789 0.442000 -0.441261 -0.331688 -0.353471 -0.338135 -0.354558 -0.356832 0.321449 -0.228451 -0.243785 -0.243814 -0.537294 0.255842 0.268051 0.280028 0.231801 0.249750 0.309886 0.253282 0.243075 0.256334 0.231112 0.227035 0.231855 0.222321 0.221612 0.249784 0.00000 2.02410521e+00 -1.77868941e+00 -1.92945512e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1448 -4.5210 -4.9042 8.4237 -110.8071 -133.5269 -118.1444 8.7189 -2.7406 -7.1819 10.0191 -12.7008 2.6817 8.7189 -2.7406 -7.1819 136.3011 -105.1644 -3.0789 16.8056 -74.0193 -29.6190 5.4100 7.1211 -31.8054 31.6484 -4767.5297 -2966.2973 -666.4546 -74.6636 -134.7188 242.3748 -77.9349 30.1629 -31.8345 -1384.2058 -1104.9959 -581.1548 -81.4919 41.0108 8.8353 0 -936.0174754 7.21E-9 1.566E-5 7.4489342,-9.4427194,1.9937851,6.4823007,-2.037583,-5.3396 C01 [X(C17H15N1O3)] 2.0241052 -1.7786894 -1.9294551 @ 0.000012544 -0.000047547 -0.000028495 -0.000019594 -0.000004685 0.000021265 0.000000246 -0.000006934 -0.000004227 -0.000044847 -0.000017300 0.000013655 0.000063633 0.000019832 -0.000043346 -0.000001261 -0.000025488 -0.000030583 -0.000014174 0.000003421 -0.000013589 -0.000008339 0.000060501 0.000056915 0.000012009 0.000000866 -0.000015763 0.000021458 0.000016407 0.000001009 -0.000000592 -0.000004059 -0.000002803 0.000009311 0.000001219 0.000005632 -0.000017516 0.000007580 -0.000007416 0.000006171 -0.000001405 -0.000004137 0.000000237 -0.000000759 0.000003924 -0.000016563 0.000005657 0.000007640 0.000016150 -0.000004471 0.000006453 -0.000012263 0.000015792 0.000008611 -0.000003826 -0.000002518 -0.000003959 0.000005129 -0.000005434 -0.000008213 -0.000014123 0.000001289 0.000015097 -0.000004137 0.000001523 0.000016308 0.000007026 0.000002910 0.000001199 0.000000776 0.000006862 0.000013304 -0.000000579 0.000001621 -0.000003539 -0.000003619 0.000001380 0.000003740 0.000003105 0.000002014 0.000000461 -0.000003108 0.000002020 -0.000001063 0.000006894 -0.000004401 0.000000011 0.000002812 -0.000004864 0.000003969 -0.000004294 -0.000000956 -0.000004453 -0.000000221 -0.000003446 -0.000002524 -0.000004942 -0.000003078 -0.000004378 0.000004703 0.000002538 -0.000001478 -0.000000753 -0.000010894 -0.000001721 0.000002549 -0.000005194 0.000002492 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231452 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11696.inp" -scrdir="/scratch/" chk=000231452-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231452 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000027 0.060049 0.019092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.519039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.9466021061 240 564 240 74 74 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972889 0.000000 7.891041 8.147920 0.000000 3.556182 2.400203 6.534788 0.000000 3.655585 3.651596 5.769151 1.501359 0.000000 2.487315 3.682223 6.468299 2.414129 1.557779 0.000000 4.493064 4.576056 4.239232 2.535083 1.531520 2.563947 0.000000 1.248237 2.486144 7.166999 2.362477 2.444581 1.520980 3.425934 0.000000 2.469389 1.260089 7.266471 1.407071 2.429484 2.471824 3.449576 1.537206 0.000000 4.909764 3.031805 6.839918 1.432371 2.551528 3.775820 3.235132 3.760861 2.528918 0.000000 5.619884 5.947403 3.758369 3.776494 2.543742 3.430664 1.413076 4.600560 4.783354 4.292927 0.000000 4.604955 4.483751 3.683630 2.985694 2.579718 3.363975 1.419096 3.719039 3.590820 3.581326 2.435099 0.000000 5.453357 2.882828 7.907115 2.487595 3.862953 4.872014 4.555239 4.478854 2.994324 1.424985 5.676625 4.639119 0.000000 6.015430 4.441641 6.433883 2.471429 2.911146 4.399477 3.221645 4.795504 3.799210 1.423538 3.862481 3.778325 2.455449 0.000000 6.627735 6.997582 2.496559 4.957249 3.856394 4.649724 2.465340 5.712058 5.902238 5.363732 1.413340 2.829675 6.671123 4.835466 0.000000 5.776690 5.783861 2.382164 4.367765 3.868841 4.590780 2.455500 5.013710 4.965792 4.796327 2.814619 1.405190 5.795003 4.756401 2.455163 0.000000 6.691056 6.924408 1.400743 5.192062 4.371753 5.124541 2.841913 5.880218 5.973556 5.570994 2.441389 2.446090 6.719142 5.218326 1.417332 1.418517 0.000000 6.862858 4.224196 8.520595 3.769326 5.002708 6.160366 5.538913 5.875267 4.402869 2.452327 6.495216 5.608044 1.409730 2.817437 7.384185 6.599923 7.428309 0.000000 7.315530 5.403277 7.188978 3.762320 4.319466 5.799021 4.519014 6.120165 4.983485 2.457175 5.005173 4.929009 2.827741 1.409274 5.797143 5.720463 6.119109 2.435538 0.000000 7.692751 5.328624 8.211185 4.280460 5.202305 6.564469 5.541005 6.587358 5.239659 2.848421 6.229887 5.746441 2.458620 2.452302 7.021882 6.582804 7.180115 1.413324 1.413054 0.000000 8.979295 9.376805 1.465677 7.577275 6.643661 7.335844 5.148145 8.228383 8.411994 7.851671 4.303179 4.897046 9.002267 7.260701 2.891044 3.725886 2.452504 9.548673 7.944868 9.082088 0.000000 4.473349 4.376322 6.232789 2.126882 1.105999 2.195218 2.157776 3.277881 3.214225 2.759718 2.643759 3.434981 4.114044 2.730300 4.046320 4.596025 4.842891 5.078501 4.052369 5.069812 6.922580 0.000000 2.906813 4.200096 7.352165 3.017497 2.211307 1.107000 3.411420 2.144549 3.075971 4.261704 4.036865 4.394680 5.319661 4.814783 5.333980 5.602981 6.000530 6.561135 6.163998 6.934956 8.097214 2.347916 0.000000 2.791420 4.509281 5.956368 3.303239 2.229749 1.100951 2.616253 2.181464 3.338943 4.637878 3.235185 3.300809 5.785013 5.131298 4.252152 4.294568 4.696172 7.058229 6.539506 7.395576 6.764553 2.870708 1.784043 0.000000 5.938999 6.364104 4.656423 4.090389 2.736952 3.534283 2.176805 4.897567 5.153118 4.580806 1.098052 3.433263 6.003854 4.028859 2.168606 3.912649 3.431948 6.782066 5.135100 6.431971 4.956427 2.409477 3.842572 3.420453 0.000000 4.107714 3.646646 4.543313 2.683603 2.801441 3.429433 2.185209 3.314378 2.962852 3.309820 3.433096 1.095757 4.111417 3.876254 3.925278 2.161588 3.433549 5.171982 4.991824 5.560906 5.853221 3.795989 4.499455 3.543445 4.346270 0.000000 4.982706 2.126421 8.420081 2.716990 4.212533 4.917932 5.012229 4.196775 2.666550 2.180742 6.263763 4.967981 1.090906 3.443819 7.275596 6.174583 7.233908 2.178148 3.918631 3.447501 9.599198 4.625453 5.370072 5.842457 6.635917 4.247626 0.000000 6.045857 4.993828 5.772810 2.715272 2.543456 4.081704 2.610730 4.802740 4.121382 2.194638 2.936429 3.443997 3.453825 1.092260 3.935873 4.319560 4.529561 3.909140 2.158861 3.431103 6.465376 2.184472 4.479595 4.660983 3.002646 3.839963 4.358936 0.000000 7.544504 8.019501 2.790572 5.900096 4.715767 5.458170 3.448429 6.640170 6.892657 6.253306 2.172845 3.923484 7.586177 5.573901 1.093945 3.454617 2.193777 8.221629 6.431142 7.729559 2.590788 4.721882 6.010997 5.007738 2.484093 5.019101 8.247532 4.590087 0.000000 6.214248 6.104018 2.559313 5.039200 4.761355 5.398133 3.454283 5.584686 5.464072 5.404338 3.908429 2.184559 6.211037 5.475143 3.436443 1.094026 2.166403 6.966915 6.328083 7.033705 4.022052 5.567895 6.459796 5.095632 5.006397 2.507685 6.496975 5.184917 4.348188 0.000000 7.450302 4.616653 9.432240 4.646908 5.974948 7.027776 6.542934 6.571874 5.051755 3.438871 7.552629 6.507674 2.162717 3.912974 8.419424 7.477982 8.383456 1.095576 3.431905 2.178972 10.506126 6.097338 7.415398 7.946650 7.863407 5.959767 2.493941 5.004659 9.276847 7.743651 0.000000 8.181090 6.445593 7.182520 4.635513 4.932054 6.454869 4.948278 6.957706 5.935112 3.444156 5.142955 5.435701 3.923245 2.166108 5.790853 6.044866 6.212405 3.432699 1.095563 2.179971 7.763364 4.523456 6.780000 7.109357 5.177629 5.675512 5.014115 2.469253 6.263018 6.689652 4.344187 0.000000 8.773766 6.331769 8.926265 5.375540 6.267935 7.648468 6.542444 7.678298 6.314027 3.943528 7.139382 6.715949 3.450306 3.444913 7.843819 7.447587 7.985151 2.183996 2.182608 1.095107 9.737403 6.081098 7.995214 8.471936 7.316643 6.551098 4.352149 4.332326 8.485698 7.847304 2.518257 2.518144 0.000000 8.815172 9.542434 2.133849 7.718392 6.624194 7.130889 5.201193 8.126258 8.501218 8.152551 4.231036 5.128301 9.386414 7.611146 2.879090 4.095673 2.776736 10.039882 8.420452 9.617238 1.107375 6.868223 7.813504 6.445018 4.752441 6.127506 9.946594 6.735560 2.389540 4.521109 11.032082 8.265549 10.335435 0.000000 9.352391 9.529660 2.133692 7.567793 6.647627 7.514481 5.202351 8.487433 8.550226 7.679782 4.229366 5.129386 8.838492 6.907843 2.877617 4.096217 2.777837 9.257913 7.455972 8.642583 1.107387 6.773642 8.208353 7.061126 4.749001 6.124090 9.539844 6.079554 2.382692 4.519249 10.234841 7.139709 9.222781 1.810658 0.000000 9.814801 10.191070 2.048278 8.503002 7.640967 8.309838 6.125275 9.120148 9.285509 8.747200 5.368009 5.716229 9.829908 8.178106 3.962574 4.430105 3.326951 10.334214 8.793806 9.870451 1.099524 7.971452 9.110535 7.711356 6.052261 6.591488 10.404185 7.438255 3.684628 4.484900 11.249831 8.598021 10.477936 1.804551 1.804567 0.000000 C17H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,15,16,6,7,10,17,5,8,9,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:36O1O1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s4s8;s4;s7;s7;s10;s10;s11;s12;s3s15s16;s13;s14;s18s19;s3;s5;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4061886 0.2120799 0.1579543 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= 12246 NPrTT= 63321 LenC2= 10787 LenP2D= 34841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.634936826171 -935.719583685826 -0.084646859656 -935.805504576894 -0.085920891068 -935.279398401687 0.526106175208 -935.983572195407 -0.704173793721 -936.010787204120 -0.027215008713 -936.016742629832 -0.005955425712 -936.017281990356 -0.000539360523 -936.017365472701 -0.000083482345 -936.017372913055 -0.000007440354 -936.017450760774 -0.000077847719 -936.017452365801 -0.000001605027 -936.017450536083 0.000001829718 -936.017452840632 -0.000002304549 -936.017452980716 -0.000000140084 -936.017452983155 -0.000000002439 -936.017452983206 -0.000000000050 -936.017452983246 -0.000000000040 -936.017452983 18 9.314700012250e+02 -5.317227834993e+03 1.881793778678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.45D+02 1.94D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.18D+02 2.03D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.60D-01 5.98D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.59D-04 1.68D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.49D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.33D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.86D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.177 4.890 227.918 -22.208 -8.472 150.055 398.698 43.114 453.685 -71.357 -53.276 330.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4371.400S Wed Jan 3 12:20:13 2018 -18.80489 -18.77903 -18.75579 -14.07016 -10.01319 -10.00684 -9.97906 -9.97885 -9.96408 -9.96182 -9.93112 -9.92957 -9.92659 -9.92344 -9.92137 -9.91704 -9.91696 -9.91600 -9.91257 -9.91209 -9.90727 -0.98214 -0.98094 -0.95852 -0.89861 -0.79702 -0.78574 -0.74379 -0.71245 -0.69535 -0.68555 -0.67805 -0.66114 -0.63066 -0.59256 -0.57167 -0.56222 -0.54549 -0.53155 -0.50248 -0.49603 -0.48186 -0.46663 -0.44834 -0.43975 -0.42552 -0.42396 -0.41788 -0.41491 -0.40230 -0.39755 -0.39347 -0.38930 -0.38344 -0.38053 -0.38027 -0.36807 -0.36297 -0.35405 -0.34737 -0.33230 -0.32908 -0.32439 -0.31503 -0.31136 -0.29198 -0.28889 -0.27428 -0.24515 -0.24390 -0.23435 -0.20859 -0.20650 -0.20013 -0.11717 -0.05670 -0.04809 -0.04140 -0.03842 0.00987 0.03223 0.05761 0.06947 0.07784 0.07857 0.08703 0.08942 0.09658 0.10599 0.12178 0.12303 0.12675 0.13145 0.13686 0.14502 0.14785 0.15156 0.15378 0.15784 0.16371 0.17095 0.17444 0.18035 0.19058 0.19482 0.20381 0.20853 0.21813 0.22154 0.22834 0.23621 0.25396 0.25711 0.26673 0.27489 0.27806 0.28197 0.28944 0.29054 0.29335 0.29798 0.30530 0.31625 0.32263 0.32876 0.33117 0.33789 0.34040 0.34588 0.35545 0.36080 0.36617 0.36893 0.37143 0.37555 0.37945 0.39024 0.39300 0.39781 0.39925 0.40366 0.41190 0.41885 0.42381 0.42915 0.44541 0.44865 0.45648 0.46291 0.46876 0.47176 0.47798 0.48932 0.51612 0.52578 0.53168 0.54294 0.54965 0.56780 0.57311 0.58208 0.60287 0.61122 0.62202 0.62871 0.63766 0.65507 0.65952 0.68117 0.69650 0.71471 0.72679 0.74608 0.75057 0.76394 0.77385 0.78739 0.80027 0.81206 0.84595 0.85213 0.85565 0.89585 0.90367 0.90607 0.92119 0.92941 0.94250 0.95668 0.97292 0.98294 0.99112 1.01003 1.02399 1.02831 1.03546 1.04290 1.05575 1.06744 1.07487 1.09262 1.09983 1.12615 1.13641 1.15602 1.20896 1.22591 1.27072 1.29902 1.31011 1.35327 1.39082 1.40787 1.48010 1.49630 1.56666 1.66882 1.71993 1.78024 22.26903 22.31640 22.38480 22.50061 22.51311 22.53535 22.55312 22.55679 22.56076 22.59204 22.62795 22.64375 22.65280 22.68327 22.71179 22.77057 22.77258 31.52672 41.52138 41.54810 41.55115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.136984 -0.213982 -0.261571 -0.267576 -0.267497 -0.546009 0.498349 0.050681 0.078823 0.442038 -0.441244 -0.331810 -0.353424 -0.338180 -0.354554 -0.356839 0.321408 -0.228458 -0.243762 -0.243820 -0.537298 0.255828 0.268055 0.280040 0.231780 0.249747 0.309881 0.253258 0.243077 0.256332 0.231116 0.227014 0.231860 0.222322 0.221614 0.249786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.136984 -0.213982 -0.261571 -0.267576 -0.011669 0.002085 0.498349 0.050681 0.078823 0.442038 -0.209464 -0.082062 -0.043544 -0.084923 -0.111477 -0.100507 0.321408 0.002658 -0.016748 -0.011959 0.156425 0.00000 -2.11575052e+00 -1.73327124e+00 1.87149435e+00 2.34177189e+02 4.89004377e+00 2.27917846e+02 -2.22084990e+01 -8.47203588e+00 1.50055428e+02 -6.8673 -4.8813 -0.0009 -0.0008 -0.0004 0.5431 22.5745 25.9601 43.5109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5289 25.9153 43.4901 51.8278 65.0528 90.5444 128.8563 146.0397 161.8030 201.1853 204.8470 242.2456 294.2393 310.3685 313.1045 335.0269 368.6540 396.1241 405.7135 413.1214 425.3550 441.3721 519.2079 530.5132 547.1113 595.5025 612.1918 620.8668 627.4770 646.0709 671.0235 692.7275 719.6074 737.4960 767.0389 777.5939 805.3164 815.1612 838.7496 841.7770 851.8797 921.3489 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