Gaussian 09 GINC-KIMIK2068 CBGUSER 000225627 EM64L-G09RevD.01 9-Dec-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2253.inp" -scrdir="/scratch/" chk=000225627.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 000225627 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 20 20 20 21 21 21 5 18 18 19 14 19 30 6 7 22 8 10 9 12 9 11 13 14 23 15 24 16 25 17 26 15 27 17 28 29 20 21 31 32 33 34 35 36 1.4586 1.3792 1.2084 1.2129 1.4304 1.4163 1.0222 1.5228 1.519 1.1109 1.4292 1.3776 1.4291 1.3811 1.471 1.3858 1.3857 1.4178 1.0961 1.4041 1.0885 1.4097 1.0924 1.409 1.0862 1.407 1.0872 1.3932 1.0887 1.0893 1.488 1.5036 1.1031 1.1017 1.1013 1.098 1.1042 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 14 19 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 1 1 2 3 3 4 18 18 18 31 31 32 19 19 19 34 34 35 1 4 4 4 5 5 5 5 5 5 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 20 20 20 21 21 21 21 21 21 18 19 30 30 6 7 22 7 22 22 8 10 10 9 12 12 9 11 11 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 17 28 28 16 29 29 2 20 20 4 21 21 31 32 33 32 33 33 34 35 36 35 36 36 118.166 126.3339 115.3986 118.2675 105.4251 111.4794 108.8633 103.2203 114.2374 113.3003 109.6121 128.5426 121.8415 109.8738 129.0355 121.0803 108.7435 120.0082 131.2478 108.5212 120.4078 131.0709 117.663 121.3539 120.9803 119.0134 120.9741 120.0124 118.259 120.8255 120.9154 118.3221 121.2553 120.4226 121.7898 117.2346 120.9756 120.497 118.8084 120.6946 120.8239 119.1588 120.0172 121.1063 119.0717 119.822 122.0682 108.4066 129.525 122.6486 123.8699 113.4815 112.3419 110.6942 110.7727 107.7041 107.7861 107.3409 112.6608 109.6043 112.6666 106.6857 108.1753 106.708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 5 5 19 19 30 30 14 14 30 30 1 1 7 7 22 22 1 1 6 6 22 22 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 4 4 10 10 12 12 28 28 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 18 18 14 14 14 14 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 7 22 2 20 10 15 10 15 3 21 3 21 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 23 14 23 8 13 8 13 16 25 16 25 7 13 7 13 15 24 15 24 17 26 17 26 4 15 4 15 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 31 32 33 31 32 33 34 35 36 34 35 36 -165.6666 83.0169 -42.6899 -0.8151 179.0539 0.9504 -179.0105 -179.0261 1.0129 0.1781 -179.8778 -179.846 0.0982 -118.7698 61.9368 -1.7043 179.0023 121.756 -57.5375 114.2645 -66.9179 1.5555 -179.6269 -122.522 56.2956 1.2635 -178.9501 -179.387 0.3994 178.9459 -1.6519 -0.2706 179.1316 -0.8728 179.0406 -179.8004 0.113 -178.962 0.9163 -0.2604 179.6179 -0.2461 179.853 180.0 0.099 -0.1892 179.8781 179.5418 -0.3909 0.1007 -179.9292 179.9918 -0.0381 179.9884 -0.052 0.5839 -179.4566 -0.1269 179.9799 179.8065 -0.0867 0.1993 -179.8958 -179.6789 0.226 -0.1619 179.9057 179.8678 -0.0646 -179.785 0.1062 0.2537 -179.8551 0.0119 179.9439 -179.8921 0.0399 0.3012 -120.1437 120.9059 -179.8427 59.7124 -59.2381 118.5458 -0.0736 -118.7247 -61.3975 179.9831 61.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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= 10632 LenP2D= 34099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.00730 0.00785 0.00915 0.01027 0.01269 0.01291 0.01382 0.01476 0.01491 0.01561 0.01692 0.01743 0.01818 0.01968 0.01983 0.02015 0.02033 0.02077 0.02083 0.02135 0.02149 0.02167 0.02180 0.02185 0.02202 0.04248 0.05075 0.06844 0.07194 0.07394 0.07415 0.07482 0.07683 0.12042 0.15191 0.15725 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16043 0.16193 0.16482 0.21848 0.22224 0.22326 0.22659 0.22757 0.23245 0.23657 0.24096 0.24636 0.24918 0.25000 0.25022 0.25122 0.27626 0.28762 0.29734 0.31562 0.32526 0.33136 0.33320 0.33496 0.33557 0.33663 0.33866 0.33905 0.33968 0.34475 0.34597 0.34682 0.34910 0.34973 0.35020 0.35148 0.35289 0.35849 0.37903 0.38707 0.40973 0.41419 0.41693 0.43080 0.43769 0.43984 0.44058 0.45619 0.46876 0.47111 0.48283 0.48709 0.50281 0.51056 0.86806 1.00440 RFO step: Lambda=-1.98032880D-07. 1 2 3 0.00171931 0.00000137 0.00000000 0.00000131 0.00000105 0.00000105 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 2.84574 2.64439 2.36903 2.39088 2.69123 2.64423 1.93334 2.87534 2.88223 2.09245 2.69306 2.64467 2.69752 2.65219 2.79255 2.66429 2.66472 2.69333 2.06169 2.66472 2.06941 2.68238 2.06874 2.67646 2.07062 2.69150 2.07499 2.67686 2.07027 2.07099 2.85911 2.89090 2.07681 2.08594 2.08582 2.08999 2.07711 2.08996 2.02642 2.25151 2.00940 2.02227 1.89072 1.97034 1.86171 1.80278 1.98952 1.95067 1.91508 2.23224 2.13587 1.91472 2.25459 2.11363 1.89877 2.08564 2.29877 1.89330 2.09986 2.28998 2.05756 2.13680 2.08880 2.07621 2.11597 2.09101 2.06851 2.10483 2.10983 2.07114 2.11348 2.09856 2.14374 2.04316 2.09628 2.11475 2.08511 2.08332 2.10440 2.09003 2.08874 2.10875 2.08843 2.08600 2.15112 1.93382 2.19825 2.15818 2.14214 1.98287 1.94242 1.90617 1.90855 1.91499 1.91726 1.87310 1.94389 1.89330 1.94386 1.89717 1.88741 1.89722 -2.70005 1.59777 -0.55130 -0.04244 3.09803 0.00720 -3.13383 -3.13631 0.00584 -0.00019 3.14109 -3.13985 0.00144 -2.10939 1.03211 -0.01576 3.12574 2.10442 -1.03726 2.05119 -1.11444 0.01303 3.13058 -2.13317 0.98438 0.01297 -3.13050 -3.12854 0.01117 3.13681 -0.01214 -0.00488 3.12936 -0.00590 3.12673 -3.12573 0.00689 -3.12842 0.00682 -0.01325 3.12199 -0.00440 -3.13570 3.13938 0.00808 -0.00885 3.13360 3.13036 -0.01037 0.00358 -3.13537 3.13386 -0.00509 3.13879 -0.00338 0.00434 -3.13783 0.00079 -3.13987 3.14154 0.00087 0.00937 -3.13925 -3.12585 0.00871 -0.00742 3.13901 3.13156 -0.00520 -3.13668 0.00399 0.00546 -3.13706 0.00094 3.13771 -3.13363 0.00314 0.00222 -2.11469 2.12356 -3.14054 1.02574 -1.01920 2.08874 0.00147 -2.08585 -1.05255 -3.13982 1.05605 0.00021 -0.00009 0.00009 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 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0.00007 -0.00004 0.00007 -0.00007 -0.00001 0.00020 0.00010 -0.00030 -0.00005 0.00008 -0.00003 0.00008 0.00010 0.00008 -0.00020 -0.00008 0.00001 0.00014 0.00010 0.00008 -0.00009 -0.00012 -0.00011 0.00004 0.00055 0.00027 0.00005 0.00024 -0.00044 -0.00054 -0.00015 -0.00025 0.00007 0.00048 -0.00022 0.00019 0.00225 0.00199 0.00130 0.00105 0.00227 0.00202 -0.00186 -0.00099 -0.00133 -0.00046 -0.00205 -0.00118 -0.00082 -0.00037 -0.00059 -0.00013 0.00047 0.00017 0.00019 -0.00012 0.00090 0.00104 0.00012 0.00026 -0.00112 -0.00106 -0.00017 -0.00010 -0.00005 -0.00021 -0.00058 -0.00074 -0.00005 -0.00008 0.00052 0.00050 -0.00022 -0.00024 -0.00005 -0.00007 -0.00017 -0.00006 0.00012 0.00023 0.00017 0.00013 0.00020 0.00015 0.00005 -0.00001 -0.00002 -0.00008 0.00010 0.00009 0.00012 0.00011 -0.00002 0.00003 -0.00012 -0.00007 -0.00001 0.00000 0.00004 0.00006 0.00092 0.00105 0.00093 0.00112 0.00125 0.00113 0.00084 0.00081 0.00083 0.00043 0.00040 0.00043 2.84645 2.64393 2.36907 2.39082 2.69132 2.64424 1.93332 2.87524 2.88219 2.09231 2.69319 2.64461 2.69753 2.65218 2.79257 2.66421 2.66469 2.69336 2.06172 2.66481 2.06944 2.68242 2.06875 2.67651 2.07065 2.69138 2.07501 2.67688 2.07028 2.07101 2.85917 2.89077 2.07687 2.08599 2.08583 2.09002 2.07720 2.09000 2.02653 2.25144 2.00930 2.02244 1.89059 1.96958 1.86161 1.80277 1.98982 1.95133 1.91510 2.23242 2.13567 1.91481 2.25438 2.11377 1.89876 2.08577 2.29865 1.89323 2.09978 2.29013 2.05764 2.13686 2.08866 2.07623 2.11596 2.09099 2.06843 2.10491 2.10983 2.07112 2.11358 2.09848 2.14362 2.04319 2.09638 2.11462 2.08506 2.08350 2.10436 2.09010 2.08870 2.10882 2.08836 2.08599 2.15132 1.93392 2.19795 2.15813 2.14222 1.98283 1.94250 1.90627 1.90864 1.91479 1.91718 1.87311 1.94403 1.89340 1.94394 1.89708 1.88729 1.89711 -2.70000 1.59832 -0.55103 -0.04239 3.09827 0.00677 -3.13437 -3.13646 0.00559 -0.00013 3.14157 -3.14007 0.00162 -2.10715 1.03411 -0.01446 3.12679 2.10669 -1.03524 2.04933 -1.11543 0.01170 3.13012 -2.13522 0.98320 0.01215 -3.13087 -3.12913 0.01104 3.13727 -0.01197 -0.00470 3.12924 -0.00499 3.12777 -3.12560 0.00716 -3.12954 0.00577 -0.01343 3.12188 -0.00445 -3.13591 3.13880 0.00734 -0.00890 3.13353 3.13088 -0.00987 0.00336 -3.13562 3.13382 -0.00516 3.13862 -0.00344 0.00446 -3.13760 0.00097 -3.13974 -3.14145 0.00103 0.00941 -3.13927 -3.12588 0.00863 -0.00732 3.13909 3.13168 -0.00510 -3.13669 0.00402 0.00534 -3.13713 0.00093 3.13771 -3.13358 0.00320 0.00314 -2.11363 2.12449 -3.13942 1.02699 -1.01807 2.08958 0.00227 -2.08502 -1.05212 -3.13942 1.05647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000022 0.007699 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 20 20 20 21 21 21 5 18 18 19 14 19 30 6 7 22 8 10 9 12 9 11 13 14 23 15 24 16 25 17 26 15 27 17 28 29 20 21 31 32 33 34 35 36 1.5059 1.3994 1.2536 1.2652 1.4241 1.3993 1.0231 1.5216 1.5252 1.1073 1.4251 1.3995 1.4275 1.4035 1.4778 1.4099 1.4101 1.4252 1.091 1.4101 1.0951 1.4195 1.0947 1.4163 1.0957 1.4243 1.098 1.4165 1.0955 1.0959 1.513 1.5298 1.099 1.1038 1.1038 1.106 1.0992 1.106 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 14 14 19 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 1 1 2 3 3 4 18 18 18 31 31 32 19 19 19 34 34 35 1 4 4 4 5 5 5 5 5 5 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 20 20 20 21 21 21 21 21 21 18 19 30 30 6 7 22 7 22 22 8 10 10 9 12 12 9 11 11 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 17 28 28 16 29 29 2 20 20 4 21 21 31 32 33 32 33 33 34 35 36 35 36 36 116.1052 129.0021 115.1301 115.8677 108.3306 112.8922 106.6679 103.2915 113.991 111.7649 109.7259 127.8977 122.3764 109.7054 129.1786 121.1019 108.7914 119.4986 131.7099 108.4779 120.3131 131.2064 117.8896 122.4296 119.6795 118.9579 121.2362 119.8059 118.517 120.5977 120.8843 118.6677 121.0934 120.2387 122.8271 117.0647 120.1082 121.1663 119.4683 119.3655 120.5733 119.7497 119.6758 120.8225 119.6582 119.5188 123.2499 110.7995 125.9506 123.6544 122.7357 113.6099 111.2923 109.2155 109.3521 109.721 109.8508 107.3206 111.3767 108.4782 111.3748 108.6999 108.1406 108.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 5 5 19 19 30 30 14 14 30 30 1 1 7 7 22 22 1 1 6 6 22 22 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 4 4 10 10 12 12 28 28 1 1 1 2 2 2 3 3 3 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 5 5 5 18 18 14 14 14 14 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 6 7 22 2 20 10 15 10 15 3 21 3 21 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 23 14 23 8 13 8 13 16 25 16 25 7 13 7 13 15 24 15 24 17 26 17 26 4 15 4 15 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 31 32 33 31 32 33 34 35 36 34 35 -154.7012 91.5455 -31.5871 -2.4314 177.5038 0.4127 -179.555 -179.6976 0.3346 -0.0111 179.9712 -179.9001 0.0822 -120.8594 59.1357 -0.9031 179.0919 120.5745 -59.4305 117.5244 -63.8529 0.7464 179.3691 -122.2216 56.4011 0.7431 -179.3646 -179.2522 0.64 179.7258 -0.6956 -0.2797 179.2989 -0.3378 179.1482 -179.0909 0.3951 -179.245 0.391 -0.7594 178.8766 -0.2522 -179.6624 179.8734 0.4632 -0.507 179.5422 179.3564 -0.5944 0.2052 -179.6436 179.5572 -0.2916 179.8393 -0.1939 0.2486 -179.7845 0.0454 -179.9015 -180.0031 0.0501 0.5368 -179.866 -179.0982 0.499 -0.4249 179.8518 179.4252 -0.2981 -179.7183 0.2287 0.313 -179.74 0.0539 179.7775 -179.5436 0.1801 0.1271 -121.1626 121.671 -179.9398 58.7705 -58.3959 119.6758 0.084 -119.5105 -60.3067 -179.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265410 0.000000 4.976758 6.525013 0.000000 5.419203 7.347214 2.308804 0.000000 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0.50412 0.25154 0.50763 0.24979 0.50348 0.23098 0.50764 0.24991 -2.0734 -4.0738 2.0271 5.0004 -101.1393 -106.3585 -124.5202 11.5195 -0.9994 4.4781 9.5333 4.3142 -13.8475 11.5195 -0.9994 4.4781 -33.6287 -33.4842 -11.4545 -33.9324 -86.4568 13.6307 -3.3892 13.2693 41.2467 4.2283 -5325.2923 -2771.2136 -325.5830 -159.7360 -51.0645 -535.0448 43.5646 -6.9303 -51.2862 -1373.1363 -1151.0325 -542.0831 -34.1188 28.7554 -167.2778 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:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335275 0.000000 5.119547 6.461874 0.000000 5.494977 7.276585 2.349654 0.000000 1.505901 2.766542 5.130093 5.119090 0.000000 2.454411 4.188218 4.271860 3.749155 1.521565 0.000000 2.526050 3.434001 6.512145 6.124349 1.525212 2.389250 0.000000 3.455671 5.162467 5.360800 4.251906 2.410362 1.425108 2.357660 0.000000 3.489105 4.808795 6.610668 5.708761 2.414987 2.360393 1.427469 1.477756 0.000000 3.129422 4.872565 2.914757 2.502032 2.624837 1.399498 3.763524 2.474972 3.699492 0.000000 4.672951 6.506796 5.411491 3.738420 3.742228 2.448957 3.744002 1.409879 2.635150 2.869124 0.000000 3.280826 3.414054 7.771395 7.517603 2.645869 3.771614 1.403477 3.693965 2.465196 5.119092 5.031825 0.000000 4.735274 5.867299 7.949333 6.842694 3.752335 3.744433 2.461298 2.630147 1.410109 5.035918 3.344796 2.864224 0.000000 4.435014 6.284257 2.997177 1.424136 3.880506 2.419913 4.752060 2.829864 4.284691 1.425246 2.468959 6.153342 5.433316 0.000000 5.055786 6.970247 4.396766 2.429512 4.301192 2.794363 4.732605 2.429260 3.862925 2.469104 1.410112 6.105367 4.730905 1.424278 0.000000 4.575145 4.786097 8.937199 8.408058 3.895203 4.753410 2.426273 4.274751 2.818685 6.149677 5.426743 1.419455 2.463425 6.996948 6.681317 0.000000 5.164702 5.843715 9.011498 8.115259 4.318946 4.740099 2.810062 3.863402 2.431167 6.112889 4.736773 2.463100 1.416321 6.692881 6.102644 1.416531 0.000000 1.399351 1.253638 5.854825 6.625992 2.465851 3.702423 3.319563 4.732721 4.555799 4.288196 6.008532 3.591335 5.697619 5.667510 6.387546 4.953744 5.847494 0.000000 5.771394 7.346378 1.265198 1.399269 5.616112 4.471726 6.842175 5.284519 6.672874 3.079384 5.003824 8.186467 7.914254 2.548409 3.777349 9.225043 9.104010 6.701709 0.000000 2.398102 2.467343 6.251508 7.245460 3.795623 4.799483 4.614597 5.836575 5.744898 5.158982 7.005626 4.824171 6.840372 6.454397 7.259771 6.081792 6.970851 1.512974 7.161267 0.000000 7.268693 8.831038 2.456484 2.452121 7.142922 5.959797 8.342599 6.660253 8.090096 4.581517 6.184081 9.699140 9.273575 3.840616 4.837972 10.705600 10.514649 8.174148 1.529801 8.533541 0.000000 2.109578 2.377435 5.164062 5.454272 1.107275 2.216137 2.191976 3.196813 3.190548 3.020522 4.459557 2.994822 4.451819 4.335926 4.903245 4.307783 4.888990 2.526498 5.786351 3.981078 7.301309 0.000000 3.101882 4.599408 2.200509 2.748777 2.932596 2.187800 4.320383 3.473152 4.545843 1.091002 3.960004 5.571234 5.931630 2.182079 3.454605 6.746655 6.894228 4.012232 2.790437 4.743921 4.312127 3.076632 0.000000 5.555996 7.343100 6.441838 4.602335 4.598220 3.452186 4.291046 2.188205 2.965708 3.964123 1.095085 5.429288 3.197045 3.456679 2.173189 5.547028 4.607201 6.879695 5.935180 7.882084 7.002197 5.331312 5.054931 0.000000 3.264458 2.697162 7.975091 8.031272 2.934083 4.314025 2.175383 4.531055 3.458983 5.552060 5.918563 1.094731 3.958873 6.733881 6.875077 2.192843 3.458566 3.125404 8.542165 4.320630 10.070965 3.018004 5.809245 6.414834 0.000000 5.594363 6.893255 8.290890 6.897554 4.601510 4.282927 3.461554 2.954588 2.187440 5.428008 3.190182 3.959893 1.095722 5.546668 4.593972 3.454869 2.183954 6.660025 8.089431 7.760588 9.349633 5.323764 6.419340 2.690533 5.054510 0.000000 6.124396 8.064992 4.891787 2.629198 5.398141 3.892346 5.768271 3.424391 4.788325 3.459137 2.171980 7.118333 5.480225 2.183590 1.098036 7.594402 6.887236 7.463764 4.024768 8.283318 4.775185 5.985284 4.354621 2.494615 7.928013 5.154292 0.000000 5.359457 5.219002 9.916604 9.478804 4.812172 5.791933 3.421213 5.368702 3.914155 7.179814 6.516847 2.181362 3.450778 8.073295 7.776834 1.095538 2.177933 5.516134 10.259142 6.556443 11.751567 5.116495 7.717425 6.599427 2.525046 4.352320 8.686242 0.000000 6.233699 6.861472 10.036009 9.018854 5.413759 5.773916 3.905907 4.788412 3.426073 7.125552 5.487448 3.450845 2.177868 7.606346 6.888215 2.176548 1.095918 6.889322 10.068117 7.966031 11.444940 5.968704 7.945546 5.169972 4.358509 2.510429 7.576619 2.498893 0.000000 6.379889 8.226463 3.222057 1.023079 5.944203 4.496526 6.811465 4.740139 6.217801 3.381469 3.938131 8.214769 7.221223 2.076622 2.529894 8.994879 8.560183 7.566435 2.062477 8.182574 2.504978 6.330492 3.753003 4.615134 8.810479 7.123597 2.277757 10.082158 9.392316 0.000000 2.425662 3.342004 5.914186 6.778478 3.930609 4.644546 4.764416 5.625491 5.687692 4.885773 6.660437 5.165833 6.787673 6.048277 6.831665 6.349992 7.062622 2.168981 6.725334 1.099002 8.044887 4.354252 4.524881 7.525744 4.866122 7.612385 7.796610 6.918469 8.045067 7.665666 0.000000 3.137015 2.800611 6.130222 7.457442 4.430687 5.373215 5.433817 6.552180 6.584700 5.519336 7.681301 5.682504 7.752170 6.825866 7.788232 6.998698 7.918486 2.146356 7.168909 1.103829 8.470700 4.401613 4.902977 8.623361 5.102394 8.670733 8.796070 7.459512 8.936010 8.433327 1.801375 0.000000 3.141659 2.800635 7.350217 8.264988 4.458593 5.595698 4.986782 6.489659 6.176017 6.114965 7.713825 4.900244 7.116065 7.404305 8.103692 6.035192 7.040570 2.148062 8.238913 1.103771 9.616683 4.657390 5.783440 8.511824 4.270785 8.078115 9.134414 6.341140 7.962060 9.181836 1.802761 1.778261 0.000000 7.907116 9.402775 3.182423 2.759188 7.590260 6.343929 8.718142 6.921245 8.368822 5.015064 6.321005 10.087258 9.489328 4.131694 4.951603 11.034437 10.766196 8.841676 2.190176 9.337332 1.105974 7.689049 4.866068 7.056074 10.510146 9.490068 4.742671 12.092295 11.659712 2.557992 8.907580 9.294552 10.420377 0.000000 7.617831 9.009065 2.562440 3.369072 7.617320 6.579554 8.921842 7.432593 8.815813 5.180107 7.095183 10.234580 10.062212 4.672566 5.796324 11.326248 11.246796 8.374687 2.148099 8.623437 1.099161 7.679879 4.696197 7.969466 10.504447 10.219021 5.824063 12.342978 12.215705 3.573652 8.173832 8.422093 9.718336 1.791880 0.000000 7.621066 9.372095 3.181526 2.760607 7.587607 6.341802 8.711047 6.919826 8.363290 5.012828 6.324310 10.081064 9.484457 4.133156 4.957209 11.027469 10.759711 8.602846 2.190142 8.858138 1.105959 7.886446 4.859035 7.061443 10.506212 9.487547 4.752926 12.085545 11.653320 2.561408 8.248367 8.862844 9.913067 1.791085 1.791902 0.000000 0.4547405 0.1958048 0.1418005 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= 233 233 233 233 233 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 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= 10574 LenP2D= 33793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.57D-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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.657352665800 -935.606572011222 0.050780654578 -935.908658912149 -0.302086900927 -935.954559930708 -0.045901018559 -936.055785535118 -0.101225604410 -936.060590213636 -0.004804678518 -936.061706698574 -0.001116484937 -936.061905945970 -0.000199247396 -936.061919930350 -0.000013984381 -936.061912788285 0.000007142065 -936.061916587670 -0.000003799385 -936.061914371897 0.000002215773 -936.061917340995 -0.000002969098 -936.061917399388 -0.000000058392 -936.061917401428 -0.000000002040 -936.061917401512 -0.000000000085 -936.061917401516 -0.000000000004 -936.061917402 17 9.325395615692e+02 -5.316849639466e+03 1.881684807409e+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. -8.15755574e-01 -1.60276535e+00 7.97504283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.012119296 -0.002538340 0.016977941 0.035165242 0.028719854 -0.052040549 0.010628857 0.071000846 -0.017075670 0.002073422 0.005337926 -0.000965981 -0.001547838 -0.010753054 -0.005146082 0.019436074 -0.006943892 -0.005635609 -0.011734740 -0.010028193 -0.003542335 0.005542721 0.017098686 -0.003931144 -0.013950891 0.009333169 -0.002445466 -0.009674504 0.010887733 -0.002239812 -0.002004420 -0.011855550 0.002896298 0.007659530 0.011968571 -0.003067665 0.008331967 -0.006414250 0.002032905 -0.019004259 -0.000204158 -0.000079587 0.004880099 -0.003493486 0.001006040 0.006885283 0.011059300 -0.001562888 0.005560434 -0.012760692 0.003066669 -0.028557205 -0.019968142 0.039994153 -0.000480591 -0.068928533 0.016711710 -0.006863341 0.012288161 0.016152590 -0.019033476 0.001917734 -0.000897161 0.001515059 -0.001035827 0.001890279 0.001523475 -0.005217413 0.000696922 0.002114195 -0.004124227 0.000895614 0.000302755 0.000475820 -0.000895513 0.000444735 -0.006284307 0.001362622 -0.004667191 -0.005274883 0.000996651 0.004515922 0.001625069 -0.000315694 0.004333106 -0.001811832 0.000460802 -0.002184554 0.000789580 -0.000319671 0.001798745 -0.001245862 -0.003750782 0.000588004 0.002204244 -0.002129053 0.002450334 0.001947854 -0.001139228 0.001429452 -0.004930547 -0.002650947 0.003363297 0.000306837 0.000012398 0.001279599 -0.003148196 0.004677243 0.071000846 0.014475760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.076689302088 -936.076705200715 -0.000015898628 -936.076703028684 0.000002172031 -936.076705517349 -0.000002488665 -936.076705575636 -0.000000058287 -936.076705580896 -0.000000005260 -936.076705582731 -0.000000001835 -936.076705582860 -0.000000000129 -936.076705582881 -0.000000000021 -936.076705582889 -0.000000000008 -936.076705583 10 9.315613062444e+02 -5.272611931885e+03 1.860077975012e+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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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 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 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AuxInfo=1/0/N:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225627 EM64L-G09RevD.01 9-Dec-2017 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:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2818.inp" -scrdir="/scratch/" chk=000225627-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 000225627 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| 0.000264 0.000058 0.130052 0.028773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.8959491506 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:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335274 0.000000 5.119548 6.461875 0.000000 5.494978 7.276586 2.349654 0.000000 1.505901 2.766542 5.130093 5.119090 0.000000 2.454411 4.188218 4.271859 3.749155 1.521565 0.000000 2.526049 3.434001 6.512144 6.124349 1.525212 2.389250 0.000000 3.455670 5.162467 5.360800 4.251906 2.410362 1.425107 2.357660 0.000000 3.489105 4.808795 6.610668 5.708762 2.414987 2.360394 1.427469 1.477756 0.000000 3.129421 4.872565 2.914758 2.502033 2.624837 1.399498 3.763523 2.474971 3.699492 0.000000 4.672951 6.506796 5.411491 3.738420 3.742228 2.448957 3.744002 1.409880 2.635150 2.869125 0.000000 3.280825 3.414055 7.771395 7.517603 2.645869 3.771614 1.403477 3.693965 2.465196 5.119091 5.031825 0.000000 4.735274 5.867299 7.949333 6.842695 3.752335 3.744433 2.461298 2.630148 1.410110 5.035918 3.344796 2.864224 0.000000 4.435015 6.284258 2.997176 1.424136 3.880507 2.419913 4.752060 2.829864 4.284692 1.425248 2.468960 6.153343 5.433316 0.000000 5.055787 6.970247 4.396766 2.429513 4.301192 2.794363 4.732606 2.429260 3.862926 2.469105 1.410112 6.105367 4.730905 1.424278 0.000000 4.575144 4.786096 8.937198 8.408058 3.895203 4.753410 2.426273 4.274751 2.818684 6.149677 5.426743 1.419454 2.463425 6.996948 6.681317 0.000000 5.164702 5.843715 9.011498 8.115259 4.318946 4.740099 2.810062 3.863402 2.431167 6.112888 4.736772 2.463099 1.416321 6.692881 6.102644 1.416531 0.000000 1.399351 1.253638 5.854825 6.625993 2.465851 3.702423 3.319563 4.732721 4.555799 4.288196 6.008532 3.591335 5.697619 5.667510 6.387547 4.953743 5.847494 0.000000 5.771395 7.346378 1.265197 1.399269 5.616112 4.471725 6.842175 5.284519 6.672874 3.079385 5.003825 8.186466 7.914254 2.548408 3.777350 9.225043 9.104010 6.701708 0.000000 2.398102 2.467344 6.251509 7.245460 3.795624 4.799483 4.614597 5.836575 5.744898 5.158982 7.005626 4.824171 6.840372 6.454398 7.259772 6.081792 6.970851 1.512975 7.161267 0.000000 7.268693 8.831038 2.456484 2.452121 7.142922 5.959797 8.342599 6.660252 8.090097 4.581518 6.184081 9.699140 9.273576 3.840615 4.837972 10.705600 10.514649 8.174148 1.529801 8.533541 0.000000 2.109578 2.377436 5.164062 5.454272 1.107274 2.216137 2.191975 3.196813 3.190547 3.020521 4.459556 2.994821 4.451819 4.335926 4.903245 4.307782 4.888990 2.526498 5.786351 3.981078 7.301309 0.000000 3.101882 4.599408 2.200509 2.748777 2.932596 2.187800 4.320383 3.473151 4.545843 1.091002 3.960004 5.571233 5.931630 2.182079 3.454605 6.746655 6.894228 4.012232 2.790436 4.743921 4.312127 3.076632 0.000000 5.555996 7.343101 6.441838 4.602335 4.598220 3.452186 4.291046 2.188205 2.965708 3.964123 1.095085 5.429288 3.197045 3.456679 2.173189 5.547028 4.607201 6.879696 5.935180 7.882084 7.002197 5.331312 5.054931 0.000000 3.264458 2.697162 7.975092 8.031272 2.934083 4.314025 2.175383 4.531055 3.458982 5.552059 5.918563 1.094731 3.958873 6.733881 6.875077 2.192842 3.458566 3.125404 8.542165 4.320630 10.070965 3.018004 5.809245 6.414835 0.000000 5.594362 6.893255 8.290890 6.897554 4.601510 4.282927 3.461554 2.954589 2.187440 5.428008 3.190182 3.959892 1.095722 5.546668 4.593972 3.454870 2.183953 6.660025 8.089432 7.760588 9.349633 5.323764 6.419340 2.690533 5.054511 0.000000 6.124396 8.064992 4.891787 2.629199 5.398141 3.892346 5.768271 3.424391 4.788325 3.459138 2.171979 7.118332 5.480225 2.183590 1.098036 7.594402 6.887235 7.463765 4.024769 8.283318 4.775186 5.985284 4.354622 2.494614 7.928013 5.154292 0.000000 5.359457 5.219002 9.916604 9.478804 4.812172 5.791933 3.421213 5.368703 3.914155 7.179814 6.516847 2.181363 3.450778 8.073296 7.776835 1.095539 2.177933 5.516135 10.259142 6.556443 11.751567 5.116495 7.717425 6.599427 2.525046 4.352320 8.686242 0.000000 6.233698 6.861471 10.036008 9.018854 5.413758 5.773916 3.905907 4.788412 3.426072 7.125551 5.487447 3.450844 2.177867 7.606346 6.888215 2.176548 1.095918 6.889322 10.068116 7.966031 11.444940 5.968703 7.945545 5.169972 4.358508 2.510429 7.576618 2.498893 0.000000 6.379890 8.226464 3.222057 1.023079 5.944204 4.496526 6.811465 4.740139 6.217802 3.381470 3.938132 8.214769 7.221224 2.076622 2.529894 8.994880 8.560183 7.566436 2.062477 8.182574 2.504978 6.330492 3.753003 4.615134 8.810480 7.123598 2.277758 10.082159 9.392316 0.000000 2.425663 3.342004 5.914186 6.778478 3.930609 4.644546 4.764416 5.625491 5.687692 4.885773 6.660438 5.165833 6.787673 6.048277 6.831666 6.349992 7.062622 2.168982 6.725333 1.099002 8.044887 4.354252 4.524882 7.525744 4.866122 7.612386 7.796611 6.918470 8.045067 7.665666 0.000000 3.137015 2.800611 6.130222 7.457442 4.430687 5.373214 5.433816 6.552179 6.584700 5.519336 7.681302 5.682504 7.752171 6.825866 7.788233 6.998697 7.918486 2.146355 7.168909 1.103830 8.470700 4.401613 4.902977 8.623361 5.102394 8.670733 8.796070 7.459512 8.936009 8.433327 1.801375 0.000000 3.141659 2.800635 7.350217 8.264988 4.458594 5.595699 4.986783 6.489659 6.176018 6.114965 7.713826 4.900245 7.116066 7.404306 8.103693 6.035193 7.040570 2.148063 8.238913 1.103770 9.616683 4.657390 5.783440 8.511825 4.270786 8.078116 9.134415 6.341141 7.962060 9.181837 1.802761 1.778261 0.000000 7.907116 9.402775 3.182422 2.759188 7.590260 6.343929 8.718141 6.921245 8.368823 5.015064 6.321005 10.087257 9.489328 4.131694 4.951603 11.034436 10.766195 8.841675 2.190176 9.337332 1.105973 7.689049 4.866067 7.056073 10.510147 9.490068 4.742672 12.092295 11.659712 2.557992 8.907580 9.294552 10.420377 0.000000 7.617831 9.009065 2.562440 3.369072 7.617320 6.579554 8.921841 7.432592 8.815813 5.180107 7.095183 10.234580 10.062212 4.672565 5.796323 11.326248 11.246795 8.374686 2.148098 8.623436 1.099161 7.679879 4.696197 7.969466 10.504447 10.219021 5.824063 12.342978 12.215705 3.573652 8.173832 8.422093 9.718335 1.791880 0.000000 7.621066 9.372095 3.181526 2.760607 7.587607 6.341802 8.711047 6.919826 8.363290 5.012829 6.324310 10.081063 9.484457 4.133156 4.957209 11.027469 10.759711 8.602846 2.190141 8.858138 1.105960 7.886446 4.859035 7.061442 10.506212 9.487546 4.752927 12.085545 11.653319 2.561408 8.248367 8.862844 9.913067 1.791085 1.791902 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:21,20,17,16,13,12,15,11,10,19,18,14,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s12;s13s16;s1s2;s3s4;s18;s19;s5;s10;s11;s12;s13;s15;s16;s17;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547405 0.1958048 0.1418005 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= 10574 LenP2D= 33793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.57D-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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.673496562822 -935.519432292658 0.154064270164 -935.903988310731 -0.384556018073 -935.992367161788 -0.088378851057 -936.065417992776 -0.073050830988 -936.074198715332 -0.008780722556 -936.076406046446 -0.002207331114 -936.076614676741 -0.000208630295 -936.076637842970 -0.000023166229 -936.076655683453 -0.000017840483 -936.076659761875 -0.000004078422 -936.076657223098 0.000002538777 -936.076660643373 -0.000003420275 -936.076660716314 -0.000000072941 -936.076660719901 -0.000000003587 -936.076660720082 -0.000000000181 -936.076660720095 -0.000000000013 -936.076660720120 -0.000000000025 -936.076660720 18 9.315616312826e+02 -5.272612807746e+03 1.860078566593e+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= 750000000 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= 8.14D+02 2.11D+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= 1.50D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.82D-01 7.48D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.64D-04 1.80D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.08D-07 2.49D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.46D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.404 -12.754 224.713 -6.642 -15.270 103.481 574.783 -16.885 455.733 -25.809 -64.704 184.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3955.400S Sat Dec 9 17:31:03 2017 -18.80543 -18.75889 -18.74519 -14.05131 -10.02945 -10.01581 -9.96721 -9.96336 -9.91977 -9.91752 -9.91741 -9.91710 -9.91675 -9.91294 -9.91189 -9.91013 -9.90938 -9.90747 -9.90688 -9.90660 -9.90588 -1.00476 -0.95851 -0.92818 -0.87158 -0.81288 -0.77218 -0.73553 -0.70714 -0.68645 -0.68240 -0.67886 -0.64856 -0.62963 -0.59253 -0.55552 -0.55115 -0.53589 -0.51667 -0.50659 -0.48347 -0.46787 -0.44363 -0.43852 -0.43010 -0.42019 -0.41475 -0.41273 -0.40512 -0.39740 -0.39169 -0.38620 -0.37749 -0.37130 -0.36781 -0.36229 -0.35742 -0.35236 -0.34417 -0.34080 -0.32992 -0.31946 -0.31728 -0.30918 -0.30137 -0.29789 -0.28183 -0.25652 -0.23873 -0.23619 -0.22672 -0.22286 -0.21070 -0.18806 -0.07375 -0.05978 -0.04546 -0.03518 -0.03054 0.00790 0.03810 0.05774 0.08322 0.09209 0.09316 0.09613 0.10983 0.11742 0.12566 0.12587 0.13172 0.13207 0.13624 0.13917 0.14455 0.15720 0.16339 0.17067 0.17194 0.17282 0.17523 0.18545 0.19640 0.20518 0.21307 0.21478 0.22106 0.22709 0.23905 0.24426 0.24878 0.25040 0.25819 0.26013 0.26470 0.26922 0.27461 0.28060 0.28400 0.29186 0.29865 0.30040 0.31356 0.31746 0.32231 0.32434 0.32934 0.34163 0.34601 0.35807 0.36490 0.36634 0.36894 0.37397 0.38055 0.38510 0.39051 0.39631 0.40194 0.40653 0.40843 0.41471 0.41692 0.42933 0.43134 0.44881 0.45387 0.46644 0.47840 0.49013 0.49761 0.50019 0.51238 0.52254 0.52928 0.53113 0.55019 0.55814 0.56830 0.59016 0.59395 0.60502 0.60909 0.62532 0.62903 0.64228 0.64563 0.66164 0.68081 0.70002 0.71338 0.72793 0.73990 0.75633 0.76534 0.77279 0.80085 0.82204 0.83455 0.84036 0.84466 0.86864 0.88842 0.89633 0.91341 0.94003 0.94732 0.95640 0.96284 0.97341 0.98531 1.01159 1.01777 1.02883 1.04109 1.04302 1.07047 1.07777 1.09067 1.13729 1.14210 1.15469 1.16939 1.17876 1.20332 1.20899 1.22036 1.24597 1.24899 1.27439 1.32094 1.38879 1.41444 1.42430 1.46613 1.48540 1.66161 1.68144 1.73753 22.27438 22.37034 22.40372 22.44893 22.52820 22.57684 22.59263 22.60332 22.60840 22.61959 22.64716 22.67880 22.71301 22.73012 22.74653 22.79723 22.81786 31.48599 41.51578 41.53226 41.53769 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 -0.253719 -0.253092 -0.256558 -0.452615 -0.412134 0.356866 0.312518 0.177709 0.177289 -0.578682 -0.386344 -0.417810 -0.397537 0.527973 -0.488637 -0.245092 -0.228158 0.326662 0.209741 -0.762175 -0.800240 0.275391 0.328659 0.242626 0.275816 0.239802 0.220081 0.228712 0.226421 0.310636 0.256845 0.249558 0.245074 0.236969 0.270317 0.237131 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 -0.253719 -0.253092 -0.256558 -0.141979 -0.136743 0.356866 0.312518 0.177709 0.177289 -0.250023 -0.143718 -0.141994 -0.157735 0.527973 -0.268556 -0.016380 -0.001737 0.326662 0.209741 -0.010700 -0.055823 0.00000 -1.03779475e+00 -1.52677205e+00 8.61466919e-01 3.27403813e+02 -1.27537785e+01 2.24712544e+02 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