Gaussian 09 GINC-KIMIK2079 CBGUSER 000213330 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22844.inp" -scrdir="/scratch/" chk=000213330.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 000213330 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 36 21 4 5 6 7 8 9 10 11 12 9 22 13 14 23 24 25 26 15 27 16 28 18 29 19 30 17 21 17 31 32 20 33 20 34 35 1.3808 0.9957 1.2089 1.4211 1.4162 1.4345 1.3917 1.4628 1.3919 1.4776 1.4055 1.4073 1.4272 1.072 1.4052 1.4048 1.0708 1.0997 1.102 1.1004 1.4008 1.0967 1.3964 1.0913 1.3968 1.0894 1.3968 1.0887 1.4027 1.4819 1.3973 1.0907 1.0936 1.3988 1.089 1.3987 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 5 3 3 7 3 3 9 3 3 11 4 4 9 4 4 13 5 5 7 5 5 5 24 24 25 6 6 15 6 6 16 8 8 18 8 8 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 6 7 8 8 9 10 10 11 12 12 9 22 22 13 14 14 7 23 23 24 25 26 25 26 26 15 27 27 16 28 28 18 29 29 19 30 30 17 21 21 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 2 15 15 112.0444 108.405 125.4384 126.0924 107.4296 123.7461 128.8102 107.5595 123.3742 129.0601 119.6618 119.8221 120.516 108.2994 126.1584 125.5394 119.3184 120.9074 119.7625 108.303 126.341 125.356 112.92 110.698 111.5376 106.7116 107.8028 106.8605 118.9442 120.7622 120.2928 119.6091 120.049 120.34 119.9404 119.7896 120.2698 119.9389 119.8955 120.1643 120.8653 117.9551 121.1789 120.4876 119.7121 119.7992 119.5762 119.6901 120.7335 120.2076 119.8267 119.9655 120.2171 119.834 119.9488 119.9327 120.0172 120.0501 119.1447 111.298 129.557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 3 9 9 9 3 3 12 12 3 3 11 11 4 4 22 22 4 4 14 14 4 4 13 13 6 6 27 27 6 6 28 28 8 8 29 29 8 8 30 30 11 11 21 21 11 11 17 17 12 12 31 31 13 13 33 33 14 14 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 2 15 7 8 7 8 9 10 9 10 11 12 11 12 9 22 9 22 13 14 13 14 7 23 7 23 24 25 26 24 25 26 15 27 15 27 16 28 16 28 5 23 5 23 18 29 18 29 19 30 19 30 17 21 17 21 17 31 17 31 20 33 20 33 20 34 20 34 16 32 16 32 1 2 1 2 15 32 15 32 19 35 19 35 18 35 18 35 -0.2456 179.9088 -0.577 -179.3194 -177.8037 3.4538 0.5977 -178.5744 177.8015 -1.3705 50.8429 -129.0029 -125.9002 54.254 0.3349 -179.0756 178.993 -0.4175 -128.0213 53.2279 53.5185 -125.2323 -0.3888 179.6584 178.7208 -1.232 31.8601 151.431 -89.7237 -147.1233 -27.5524 91.2929 -179.9374 -0.2763 -0.0927 179.5684 -179.7367 0.7664 0.4189 -179.078 0.0329 179.9863 179.448 -0.5986 -179.0209 1.1356 -0.2556 179.9009 179.0407 -0.547 0.2954 -179.2923 -0.2003 -179.9003 -179.863 0.4371 -0.4558 179.9281 179.0397 -0.5765 0.0327 -179.786 179.8755 0.0567 -0.1127 -179.9816 179.4739 -0.395 0.1651 179.9824 179.8553 -0.3273 -175.0844 5.0905 5.2166 -174.6084 0.1671 -179.6483 179.7829 -0.0325 0.1511 -179.8487 179.9695 -0.0302 -0.1109 179.8888 179.7579 -0.2424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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= 11054 LenP2D= 35960. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00539 0.00910 0.01083 0.01298 0.01578 0.01639 0.01745 0.01838 0.01914 0.01925 0.01950 0.02028 0.02044 0.02048 0.02055 0.02067 0.02078 0.02092 0.02099 0.02106 0.02107 0.02114 0.02120 0.02126 0.02127 0.02146 0.02198 0.03656 0.04365 0.05850 0.07140 0.07522 0.14986 0.15904 0.15981 0.15992 0.15999 0.15999 0.16000 0.16001 0.16006 0.16010 0.16020 0.16029 0.16105 0.16187 0.16467 0.21898 0.22002 0.22017 0.22864 0.22939 0.23531 0.23660 0.23960 0.24565 0.24785 0.24931 0.24999 0.25504 0.25557 0.26116 0.29318 0.33487 0.33631 0.33734 0.34059 0.34406 0.34687 0.34736 0.34809 0.34893 0.34938 0.34985 0.35007 0.35141 0.35269 0.36732 0.37038 0.37482 0.38626 0.40588 0.40894 0.41288 0.41401 0.41613 0.41777 0.42801 0.44759 0.44941 0.45148 0.45314 0.45531 0.45887 0.45947 0.46033 0.46778 0.47695 0.49069 0.49926 0.96176 RFO step: Lambda=-1.78856562D-07. 1 2 3 0.00214803 0.00000214 0.00000000 0.00000112 0.00000029 0.00000029 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 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 2.65585 1.87964 2.36946 2.68823 2.67633 2.71841 2.65234 2.78495 2.64529 2.84079 2.66755 2.67798 2.71057 2.05785 2.69238 2.69281 2.05827 2.09103 2.08346 2.09158 2.67608 2.06766 2.66967 2.06878 2.66465 2.07076 2.66621 2.06899 2.68118 2.81330 2.66509 2.06909 2.06555 2.67373 2.07106 2.67271 2.07116 2.07037 1.89535 1.90764 2.19735 2.16368 1.86435 2.17993 2.23632 1.87173 2.15144 2.25821 2.09561 2.09549 2.09203 1.89144 2.17704 2.21252 2.07764 2.14390 2.06085 1.88955 2.17952 2.21412 1.95886 1.90112 1.97395 1.88144 1.86957 1.87497 2.09110 2.10749 2.08459 2.09630 2.08301 2.10368 2.11212 2.07697 2.09389 2.10833 2.09181 2.08274 2.10192 2.05555 2.12565 2.10074 2.08807 2.09431 2.08418 2.08335 2.11566 2.10008 2.08809 2.09492 2.10333 2.08569 2.09411 2.08160 2.10075 2.10083 2.12165 1.96319 2.19834 -0.00289 3.14098 -0.01022 -3.07986 -2.97459 0.23897 0.01036 -3.07216 2.97888 -0.10363 0.92374 -2.22887 -2.01584 1.11474 0.00613 -3.06850 3.07268 -0.00194 -2.58035 0.60498 0.64885 -2.44901 -0.00641 3.13627 3.07126 -0.06924 0.88375 2.96579 -1.23398 -2.18482 -0.10278 1.98064 3.13816 -0.00602 0.00757 -3.13662 -3.12637 0.03623 0.00423 -3.11636 0.00015 3.14063 3.07304 -0.06967 -3.09814 0.06507 0.00181 -3.11817 3.10638 -0.00819 0.00812 -3.10645 -0.01180 -3.14081 3.13235 0.00334 -0.01195 -3.14060 3.10839 -0.02026 -0.01047 -3.13731 3.10930 -0.01754 -0.00949 -3.13972 3.10522 -0.02502 0.00415 -3.13895 3.13265 -0.01046 -3.11781 0.02618 0.03655 -3.10265 0.00772 -3.13233 3.13633 -0.00373 0.00913 -3.13166 3.13591 -0.00488 0.00076 3.14155 3.13094 -0.01146 -0.00008 -0.00003 -0.00016 -0.00002 -0.00003 0.00002 0.00007 -0.00005 0.00004 -0.00005 0.00000 -0.00001 -0.00008 -0.00002 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00010 -0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 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-0.00006 -0.00010 0.00012 -0.00002 -0.00009 0.00011 -0.00003 -0.00014 -0.00009 0.00014 -0.00018 -0.00192 -0.00225 -0.00013 0.00039 0.00190 0.00241 0.00079 0.00073 -0.00157 -0.00162 -0.00010 -0.00012 0.00029 0.00026 -0.00004 -0.00069 -0.00046 -0.00111 0.00007 -0.00002 -0.00049 -0.00057 0.00043 0.00014 0.00028 0.00107 0.00078 0.00091 -0.00008 -0.00025 -0.00002 -0.00019 0.00011 -0.00007 0.00006 -0.00012 0.00002 0.00011 0.00004 0.00012 -0.00029 -0.00032 0.00034 0.00031 0.00033 0.00022 -0.00031 -0.00042 0.00001 -0.00009 0.00018 0.00008 -0.00007 -0.00001 0.00011 0.00017 -0.00017 -0.00010 -0.00013 -0.00006 0.00010 0.00001 0.00022 0.00012 -0.00002 0.00015 0.00008 0.00026 -0.00054 -0.00048 -0.00064 -0.00059 0.00006 -0.00013 -0.00001 -0.00019 -0.00005 0.00010 -0.00012 0.00003 0.00008 -0.00007 0.00018 0.00003 2.65567 1.87959 2.36943 2.68817 2.67619 2.71839 2.65253 2.78482 2.64540 2.84071 2.66753 2.67799 2.71035 2.05779 2.69251 2.69277 2.05821 2.09102 2.08347 2.09155 2.67609 2.06765 2.66963 2.06877 2.66459 2.07072 2.66623 2.06896 2.68120 2.81321 2.66508 2.06907 2.06553 2.67374 2.07105 2.67265 2.07116 2.07033 1.89552 1.90776 2.19751 2.16374 1.86422 2.18043 2.23598 1.87170 2.15151 2.25814 2.09567 2.09536 2.09210 1.89150 2.17693 2.21257 2.07743 2.14426 2.06072 1.88954 2.17945 2.21420 1.95884 1.90115 1.97406 1.88119 1.86963 1.87500 2.09108 2.10748 2.08462 2.09626 2.08293 2.10381 2.11219 2.07710 2.09369 2.10835 2.09194 2.08259 2.10186 2.05567 2.12558 2.10072 2.08810 2.09429 2.08425 2.08332 2.11562 2.10011 2.08803 2.09496 2.10343 2.08565 2.09405 2.08149 2.10088 2.10082 2.12156 1.96330 2.19832 -0.00303 3.14089 -0.01008 -3.08004 -2.97651 0.23672 0.01023 -3.07177 2.98078 -0.10122 0.92453 -2.22813 -2.01741 1.11311 0.00603 -3.06862 3.07297 -0.00168 -2.58039 0.60429 0.64840 -2.45011 -0.00635 3.13625 3.07078 -0.06981 0.88418 2.96593 -1.23370 -2.18375 -0.10200 1.98155 3.13808 -0.00627 0.00754 -3.13681 -3.12626 0.03616 0.00429 -3.11648 0.00017 3.14074 3.07308 -0.06955 -3.09843 0.06475 0.00215 -3.11785 3.10671 -0.00797 0.00781 -3.10687 -0.01179 -3.14090 3.13253 0.00342 -0.01202 -3.14061 3.10849 -0.02009 -0.01064 -3.13740 3.10916 -0.01760 -0.00939 -3.13971 3.10544 -0.02489 0.00413 -3.13879 3.13273 -0.01020 -3.11835 0.02570 0.03591 -3.10323 0.00778 -3.13246 3.13632 -0.00391 0.00908 -3.13156 3.13578 -0.00485 0.00084 3.14148 3.13112 -0.01143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000023 0.007128 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 36 21 4 5 6 7 8 9 10 11 12 9 22 13 14 23 24 25 26 15 27 16 28 18 29 19 30 17 21 17 31 32 20 33 20 34 35 1.4054 0.9947 1.2539 1.4226 1.4163 1.4385 1.4036 1.4737 1.3998 1.5033 1.4116 1.4171 1.4344 1.089 1.4247 1.425 1.0892 1.1065 1.1025 1.1068 1.4161 1.0942 1.4127 1.0948 1.4101 1.0958 1.4109 1.0949 1.4188 1.4887 1.4103 1.0949 1.093 1.4149 1.096 1.4143 1.096 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 21 4 4 5 3 3 7 3 3 9 3 3 11 4 4 9 4 4 13 5 5 7 5 5 5 24 24 25 6 6 15 6 6 16 8 8 18 8 8 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 6 7 8 8 9 10 10 11 12 12 9 22 22 13 14 14 7 23 23 24 25 26 25 26 26 15 27 27 16 28 28 18 29 29 19 30 30 17 21 21 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 2 15 15 108.5954 109.2999 125.8988 123.9698 106.8195 124.9006 128.1318 107.2423 123.2683 129.386 120.0695 120.0628 119.8647 108.3716 124.735 126.7683 119.04 122.8363 118.0781 108.2632 124.8771 126.8597 112.2344 108.9259 113.0988 107.7985 107.1185 107.428 119.8114 120.7503 119.4381 120.1093 119.3474 120.5322 121.0155 119.0016 119.9712 120.7982 119.8517 119.3322 120.4309 117.7742 121.7908 120.3635 119.6374 119.9949 119.4148 119.3669 121.2183 120.3255 119.6388 120.0304 120.5117 119.5013 119.9838 119.2667 120.3644 120.369 121.5616 112.4824 125.9559 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 3 9 9 9 3 3 12 12 3 3 11 11 4 4 22 22 4 4 14 14 4 4 13 13 6 6 27 27 6 6 28 28 8 8 29 29 8 8 30 30 11 11 21 21 11 11 17 17 12 12 31 31 13 13 33 33 14 14 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 2 15 7 8 7 8 9 10 9 10 11 12 11 12 9 22 9 22 13 14 13 14 7 23 7 23 24 25 26 24 25 26 15 27 15 27 16 28 16 28 5 23 5 23 18 29 18 29 19 30 19 30 17 21 17 21 17 31 17 31 20 33 20 33 20 34 20 34 16 32 16 32 1 2 1 2 15 32 15 32 19 35 19 35 18 35 18 -0.1654 179.9649 -0.5858 -176.4627 -170.4312 13.6919 0.5934 -176.0217 170.6773 -5.9378 52.9266 -127.7047 -115.4991 63.8696 0.3512 -175.8118 176.0518 -0.1111 -147.843 34.6627 37.1766 -140.3177 -0.3675 179.6949 175.9703 -3.9673 50.6349 169.9272 -70.7017 -125.181 -5.8887 113.4824 179.8035 -0.345 0.4335 -179.7149 -179.1277 2.0757 0.2423 -178.5543 0.0088 179.9448 176.0723 -3.9917 -177.5103 3.7284 0.1035 -178.6577 177.9823 -0.4691 0.4652 -177.9862 -0.6761 -179.9551 179.4704 0.1914 -0.6846 -179.9431 178.0976 -1.1609 -0.5998 -179.7545 178.1495 -1.0051 -0.5435 -179.8928 177.9159 -1.4334 0.238 -179.8485 179.4875 -0.5991 -178.6371 1.5 2.0943 -177.7685 0.4425 -179.4693 179.6983 -0.2135 0.5229 -179.431 179.6742 -0.2796 0.0436 179.9974 179.3898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234750 0.000000 6.072485 5.249859 0.000000 6.673028 5.540098 1.421067 0.000000 7.181098 6.372282 1.416235 2.301308 0.000000 4.779847 4.327388 1.434472 2.537927 2.541055 0.000000 7.977788 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5.043579 5.126710 2.473866 3.668315 3.202680 1.417125 4.688082 4.191286 4.471120 3.255435 2.448083 0.000000 7.182322 5.569971 3.774835 2.498050 4.774343 4.387119 3.126014 1.424745 4.475842 6.199770 4.321185 5.556935 0.000000 6.060871 5.209345 3.140446 2.545559 4.466999 3.172587 3.791856 1.424972 4.767054 5.651927 3.380580 3.876769 2.443684 0.000000 2.406596 2.445524 3.763515 4.522074 4.798665 2.446557 5.756310 4.507914 5.892677 5.024042 1.416123 2.821305 5.447593 4.206241 0.000000 4.185781 4.885807 3.766770 4.890530 4.530000 2.452074 6.010416 5.175453 5.831913 4.380453 2.828741 1.412728 6.475155 4.623612 2.442841 0.000000 2.775552 3.710250 4.275049 5.242998 5.194985 2.836568 6.465416 5.312743 6.440465 5.156354 2.460447 2.449282 6.434631 4.769126 1.418821 1.410303 0.000000 7.433763 5.899119 4.991336 3.801265 6.102344 5.371345 4.501745 2.467497 5.864122 7.497874 5.132642 6.435234 1.410070 2.822434 6.026806 7.174048 6.999228 0.000000 6.346458 5.548259 4.529052 3.831892 5.864512 4.431328 4.987972 2.465764 6.089951 7.050671 4.362942 5.053844 2.818346 1.410900 4.924986 5.556757 5.500778 2.441072 0.000000 7.042225 5.888612 5.304968 4.331240 6.570131 5.396668 5.285241 2.858616 6.561575 7.874074 5.155255 6.231197 2.450481 2.453012 5.800323 6.782859 6.592036 1.414879 1.414339 0.000000 1.405414 1.253864 4.955654 5.494238 5.987994 3.790404 6.704320 5.277163 6.960600 6.255747 2.487280 4.309420 5.916150 5.030428 1.488736 3.821617 2.540657 6.294016 5.459220 6.084402 0.000000 8.850851 7.316830 3.319366 2.213045 3.349155 4.669142 1.088967 2.945903 2.261241 4.789678 5.264798 5.707965 3.040068 4.217211 6.662078 7.017323 7.433271 4.322582 5.219759 5.272714 7.512763 0.000000 9.181489 7.934209 3.318236 3.355112 2.211226 4.649617 2.262315 4.757460 1.089189 2.989441 5.549355 5.375000 5.364120 5.817119 6.873961 6.729795 7.388390 6.752992 7.119333 7.531320 7.925837 2.740237 0.000000 6.502394 5.950245 2.862996 4.140608 2.177870 2.917116 4.367522 5.369250 3.375497 1.106525 3.641644 3.166313 6.434374 5.869975 4.423618 4.033186 4.594970 7.685838 7.217215 8.034165 5.550875 5.413586 3.812354 0.000000 8.223544 7.495368 3.446682 4.430266 2.133203 4.104405 4.111519 5.861181 2.751570 1.102522 5.058715 4.352001 6.839179 6.554013 6.038814 5.453321 6.212697 8.194640 7.957659 8.694532 7.197733 5.010071 2.692345 1.784872 0.000000 7.449302 7.139788 3.001643 4.255947 2.188705 3.250669 4.395610 5.501997 3.327120 1.106818 4.446946 2.975949 6.732085 5.815886 5.224259 4.042575 5.061773 7.960800 7.202778 8.173401 6.578659 5.407843 3.687201 1.780572 1.780892 0.000000 4.053621 2.568487 2.709004 3.002870 3.756298 2.183857 4.095908 3.081293 4.464265 4.468052 1.094157 3.445348 3.751567 3.458681 2.173856 3.922797 3.446492 4.584786 4.339819 4.842093 2.672569 4.883201 5.443359 4.053081 5.326045 5.047602 0.000000 6.112813 6.198814 2.690341 3.861457 3.097169 2.174263 4.671570 4.538360 4.304065 3.047797 3.435424 1.094752 5.949474 4.251167 3.915774 2.183045 3.443175 6.882493 5.481670 6.693270 5.403728 5.668268 5.103023 3.275591 4.067246 2.465452 4.345794 0.000000 7.743963 5.927624 4.009448 2.692689 4.750191 4.827486 2.868665 2.178199 4.210121 6.189054 4.762280 6.097113 1.095798 3.436298 5.990033 7.098750 7.060082 2.175518 3.913917 3.442239 6.407350 2.570296 4.959862 6.437313 6.678684 6.858802 4.045047 6.460938 0.000000 5.849788 5.369308 2.904924 2.784085 4.205025 2.689926 4.054968 2.186874 4.753157 5.198108 3.188579 3.037904 3.440973 1.094863 3.877213 3.766023 4.136119 3.916835 2.168597 3.438643 4.938800 4.662874 5.802510 5.428915 6.170568 5.178227 3.604589 3.329929 4.348110 0.000000 4.831711 5.848548 4.644992 5.791952 5.270796 3.441581 6.854818 6.089691 6.588229 4.944367 3.923629 2.173583 7.427917 5.429663 3.437588 1.094914 2.175250 8.089425 6.302092 7.601367 4.711671 7.860600 7.424237 4.658853 5.965948 4.389243 5.017705 2.510421 8.084594 4.471129 0.000000 2.407702 4.009787 5.367968 6.311895 6.265826 3.929477 7.550916 6.290716 7.526104 6.132735 3.444533 3.446673 7.356713 5.645918 2.174591 2.186694 1.093041 7.803635 6.210182 7.289898 2.756971 8.508390 8.462331 5.505306 7.165629 5.984795 4.338891 4.356821 8.014716 5.019581 2.524237 0.000000 8.166852 6.481254 5.916474 4.669203 6.941244 6.355716 5.176796 3.455448 6.568689 8.358180 6.031518 7.477542 2.172069 3.918363 6.913899 8.210323 7.964500 1.095955 3.436831 2.180612 7.029248 4.825624 7.375041 8.534404 8.986107 8.892377 5.364210 7.937643 2.499533 5.012779 9.146909 8.741859 0.000000 6.340250 5.917505 5.214457 4.713819 6.567130 4.903066 5.915768 3.453549 6.924088 7.635913 4.842839 5.263168 3.914331 2.171376 5.141309 5.552000 5.494859 3.436645 1.096013 2.179674 5.665150 6.204162 7.963460 7.776083 8.600022 7.656891 4.997458 5.673218 5.009911 2.487081 6.159289 6.065793 4.346474 0.000000 7.526402 6.466952 6.381781 5.426754 7.661246 6.392612 6.357147 3.954200 7.650478 8.950431 6.065866 7.161864 3.444118 3.446143 6.560930 7.594752 7.320383 2.183889 2.183452 1.095590 6.694833 6.283106 8.609726 9.085740 9.784030 9.226679 5.753140 7.641979 4.348154 4.341994 8.367745 7.914021 2.517184 2.515998 0.000000 0.994661 2.382205 6.907031 7.431581 7.918089 5.685189 8.653970 7.088906 8.916375 8.065633 4.438576 5.987974 7.607424 6.697526 3.259964 5.176021 3.766356 7.759026 6.858065 7.399379 1.963691 9.432167 9.866978 7.273022 8.990224 8.325757 4.594373 7.067412 8.126032 6.604768 5.822723 3.370675 8.390438 6.866898 7.793903 0.000000 0.3503824 0.2757179 0.1864310 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= 239 239 239 239 239 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 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= 11011 LenP2D= 35672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.560628351815 -898.691080981662 -0.130452629847 -898.814078550473 -0.122997568811 -898.042016587438 0.772061963035 -898.869753007967 -0.827736420529 -898.937299045033 -0.067546037066 -898.943480822561 -0.006181777528 -898.943754494801 -0.000273672241 -898.943777867997 -0.000023373196 -898.943792868286 -0.000015000289 -898.943754029372 0.000038838914 -898.943757330106 -0.000003300734 -898.943755705091 0.000001625015 -898.943757584893 -0.000001879802 -898.943757650699 -0.000000065806 -898.943757650876 -0.000000000177 -898.943757650965 -0.000000000089 -898.943757651008 -0.000000000043 -898.943757651 18 8.953414016146e+02 -5.226351735490e+03 1.865796262708e+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. -6.40576060e-01 -1.84648745e-01 8.84009116e-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 7 6 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 -0.021688539 0.007822487 0.020643183 0.026252867 0.012974223 -0.065854077 0.006706170 -0.002503939 0.000223759 -0.003696960 -0.002712510 -0.000417124 0.002918974 0.007205160 -0.000823187 0.009393639 -0.004906677 -0.006566448 -0.005181566 -0.002405165 -0.001267177 -0.001112841 -0.011315651 0.000450038 -0.002047251 0.006566182 0.000769075 -0.008600016 -0.010424326 0.001438040 0.005907391 -0.001618401 -0.005925376 0.005293551 -0.005566667 0.001270733 0.003362460 -0.000974228 -0.005980977 -0.002900944 0.001117880 0.006080564 -0.000930202 0.006363123 -0.007778278 -0.005810779 -0.002182789 0.009199623 -0.010741480 0.003899331 0.007672658 0.003581234 0.004631628 -0.008858930 -0.002075434 0.004166132 0.009307917 0.001186076 0.011169352 -0.000531265 -0.015661383 -0.011060802 0.045021599 0.010890185 0.004812682 -0.003601969 0.003499686 -0.012774137 -0.002455473 -0.002986548 0.001438355 0.000408021 0.001850097 -0.000489161 -0.000638256 -0.001902242 -0.002443693 0.005051272 -0.001718235 -0.000809140 0.001526676 0.001919724 -0.001020358 0.000471583 -0.000400462 -0.002804873 -0.002934229 -0.000432247 -0.002293166 0.003726935 -0.000975735 -0.000826853 0.002648184 0.000742513 0.000165525 -0.001011697 0.000952817 0.002305971 -0.003974818 -0.000448905 0.002613742 0.004180620 0.000418820 0.005195665 -0.000065291 0.004435561 -0.003314901 -0.001405907 0.065854077 0.009986944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.954652658616 -898.954664811766 -0.000012153150 -898.954656151990 0.000008659777 -898.954647428873 0.000008723117 -898.954659674203 -0.000012245330 -898.954659400723 0.000000273480 -898.954660006450 -0.000000605727 -898.954660011388 -0.000000004938 -898.954660011545 -0.000000000157 -898.954660011538 0.000000000007 -898.954660011594 -0.000000000056 -898.954660012 11 8.944645287929e+02 -5.185743920011e+03 1.845956198342e+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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815777 -18.770414 -14.051132 -10.043860 -9.967497 -9.942024 -9.932216 -9.932045 -9.929745 -9.928896 -9.928496 -9.928037 -9.917284 -9.901903 -9.901529 -9.900873 -9.900681 -9.900318 -9.899492 -9.886207 -9.885673 -1.020760 -0.940090 -0.906064 -0.804903 -0.772753 -0.740019 -0.713348 -0.706179 -0.674648 -0.670001 -0.668321 -0.617751 -0.606739 -0.577704 -0.551292 -0.544184 -0.539764 -0.519007 -0.508284 -0.474924 -0.463907 -0.447031 -0.434516 -0.429875 -0.412619 -0.407502 -0.404381 -0.401381 -0.399010 -0.385732 -0.381461 -0.374287 -0.368636 -0.357865 -0.352699 -0.352089 -0.345360 -0.339301 -0.333597 -0.327506 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13236 0.85938 0.95244 0.89322 1.08489 1.16532 1.19535 0.32459 0.40604 0.42782 1.13254 0.85915 0.97650 0.86004 1.20600 1.12096 1.04515 0.42724 0.39202 0.22154 1.15918 0.83097 0.81880 0.77564 0.99759 0.97795 1.11167 0.18210 0.12869 0.38127 1.17431 0.81403 0.75424 0.33776 0.82703 0.91375 0.85047 0.00196 -0.09217 0.15996 1.17438 0.81419 0.75984 0.29581 0.91052 0.78566 0.86325 0.00791 -0.09700 0.14975 1.17435 0.81403 0.76130 0.34795 0.81736 0.85334 0.91127 -0.00187 0.07204 -0.16048 1.17432 0.81415 0.74516 0.54656 0.90968 0.88839 0.83596 0.21534 0.03180 0.25011 1.17435 0.81387 0.75346 0.44204 0.80689 0.89634 0.90195 0.17052 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AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213330 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23584.inp" -scrdir="/scratch/" chk=000213330-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 000213330 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000234 0.000062 0.050359 0.013655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.665331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.3685238715 240 564 240 73 73 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 0 262.19809999999984 AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322087 0.000000 6.145480 5.210160 0.000000 6.772590 5.507764 1.422552 0.000000 7.155215 6.217891 1.416252 2.315423 0.000000 4.853020 4.305325 1.438519 2.548095 2.520281 0.000000 8.018633 6.621064 2.269166 1.403559 2.296823 3.659365 0.000000 6.507459 5.216427 2.567983 1.473733 3.734499 3.122386 2.587723 0.000000 8.221011 6.999224 2.267282 2.301400 1.399827 3.647111 1.434370 3.740868 0.000000 7.261824 6.642465 2.569325 3.754895 1.503283 3.047986 3.771044 5.102042 2.624872 0.000000 3.704662 2.894806 2.469182 3.162746 3.568494 1.411608 4.356640 3.339264 4.546251 4.074129 0.000000 5.043580 5.126710 2.473865 3.668314 3.202679 1.417125 4.688081 4.191286 4.471120 3.255435 2.448084 0.000000 7.182321 5.569971 3.774835 2.498050 4.774343 4.387118 3.126015 1.424745 4.475841 6.199770 4.321185 5.556935 0.000000 6.060871 5.209345 3.140445 2.545559 4.466998 3.172587 3.791855 1.424972 4.767053 5.651927 3.380580 3.876768 2.443684 0.000000 2.406597 2.445525 3.763515 4.522074 4.798665 2.446557 5.756310 4.507914 5.892677 5.024042 1.416123 2.821305 5.447593 4.206241 0.000000 4.185781 4.885807 3.766769 4.890530 4.529999 2.452073 6.010415 5.175452 5.831913 4.380453 2.828741 1.412728 6.475155 4.623612 2.442840 0.000000 2.775552 3.710250 4.275048 5.242999 5.194984 2.836568 6.465416 5.312743 6.440465 5.156354 2.460447 2.449282 6.434630 4.769126 1.418821 1.410303 0.000000 7.433763 5.899120 4.991336 3.801265 6.102344 5.371345 4.501745 2.467497 5.864121 7.497875 5.132643 6.435235 1.410070 2.822434 6.026806 7.174048 6.999229 0.000000 6.346457 5.548259 4.529052 3.831893 5.864511 4.431328 4.987972 2.465764 6.089950 7.050671 4.362942 5.053844 2.818346 1.410900 4.924985 5.556756 5.500778 2.441073 0.000000 7.042225 5.888612 5.304968 4.331240 6.570130 5.396668 5.285241 2.858616 6.561575 7.874075 5.155255 6.231198 2.450481 2.453013 5.800323 6.782859 6.592036 1.414879 1.414340 0.000000 1.405414 1.253864 4.955654 5.494238 5.987994 3.790404 6.704320 5.277163 6.960600 6.255747 2.487280 4.309421 5.916150 5.030428 1.488737 3.821618 2.540657 6.294016 5.459219 6.084401 0.000000 8.850852 7.316830 3.319366 2.213045 3.349154 4.669142 1.088967 2.945904 2.261240 4.789678 5.264798 5.707965 3.040068 4.217211 6.662078 7.017323 7.433271 4.322582 5.219759 5.272715 7.512763 0.000000 9.181489 7.934209 3.318236 3.355111 2.211226 4.649617 2.262314 4.757460 1.089189 2.989441 5.549355 5.374999 5.364120 5.817118 6.873961 6.729795 7.388390 6.752991 7.119333 7.531320 7.925837 2.740236 0.000000 6.502395 5.950245 2.862995 4.140608 2.177870 2.917116 4.367522 5.369250 3.375497 1.106524 3.641645 3.166312 6.434373 5.869975 4.423619 4.033186 4.594970 7.685839 7.217215 8.034165 5.550876 5.413586 3.812353 0.000000 8.223544 7.495368 3.446682 4.430266 2.133203 4.104404 4.111519 5.861181 2.751570 1.102522 5.058715 4.352001 6.839178 6.554013 6.038814 5.453320 6.212696 8.194640 7.957659 8.694532 7.197733 5.010070 2.692345 1.784872 0.000000 7.449302 7.139788 3.001643 4.255947 2.188706 3.250669 4.395609 5.501997 3.327120 1.106818 4.446946 2.975948 6.732085 5.815886 5.224258 4.042575 5.061772 7.960800 7.202778 8.173401 6.578659 5.407842 3.687201 1.780571 1.780892 0.000000 4.053621 2.568488 2.709003 3.002871 3.756297 2.183857 4.095908 3.081292 4.464264 4.468052 1.094157 3.445348 3.751566 3.458681 2.173857 3.922797 3.446492 4.584786 4.339819 4.842093 2.672569 4.883201 5.443359 4.053081 5.326045 5.047602 0.000000 6.112813 6.198814 2.690341 3.861457 3.097169 2.174264 4.671570 4.538360 4.304064 3.047797 3.435425 1.094753 5.949474 4.251167 3.915774 2.183045 3.443175 6.882494 5.481670 6.693270 5.403729 5.668268 5.103023 3.275591 4.067245 2.465451 4.345795 0.000000 7.743963 5.927624 4.009448 2.692690 4.750191 4.827486 2.868666 2.178199 4.210121 6.189055 4.762280 6.097113 1.095798 3.436298 5.990032 7.098750 7.060082 2.175517 3.913917 3.442239 6.407349 2.570297 4.959862 6.437314 6.678684 6.858803 4.045047 6.460938 0.000000 5.849788 5.369308 2.904924 2.784085 4.205025 2.689926 4.054968 2.186874 4.753157 5.198109 3.188580 3.037904 3.440973 1.094862 3.877212 3.766023 4.136119 3.916834 2.168596 3.438643 4.938800 4.662874 5.802510 5.428915 6.170569 5.178227 3.604590 3.329930 4.348110 0.000000 4.831711 5.848549 4.644992 5.791953 5.270796 3.441582 6.854818 6.089691 6.588229 4.944368 3.923630 2.173585 7.427917 5.429664 3.437588 1.094914 2.175250 8.089426 6.302092 7.601368 4.711672 7.860601 7.424238 4.658854 5.965948 4.389243 5.017706 2.510421 8.084594 4.471130 0.000000 2.407703 4.009787 5.367967 6.311896 6.265825 3.929477 7.550916 6.290716 7.526104 6.132735 3.444533 3.446673 7.356712 5.645918 2.174591 2.186693 1.093041 7.803635 6.210181 7.289898 2.756972 8.508389 8.462331 5.505306 7.165629 5.984795 4.338891 4.356821 8.014716 5.019581 2.524236 0.000000 8.166852 6.481255 5.916475 4.669203 6.941244 6.355716 5.176796 3.455448 6.568689 8.358181 6.031519 7.477542 2.172069 3.918364 6.913899 8.210323 7.964501 1.095956 3.436832 2.180612 7.029248 4.825625 7.375041 8.534405 8.986107 8.892378 5.364210 7.937644 2.499533 5.012779 9.146910 8.741860 0.000000 6.340250 5.917506 5.214457 4.713820 6.567130 4.903066 5.915768 3.453549 6.924087 7.635914 4.842840 5.263168 3.914331 2.171377 5.141309 5.552000 5.494860 3.436646 1.096013 2.179674 5.665150 6.204163 7.963460 7.776084 8.600022 7.656891 4.997458 5.673218 5.009911 2.487081 6.159290 6.065793 4.346475 0.000000 7.526402 6.466953 6.381782 5.426755 7.661246 6.392612 6.357148 3.954200 7.650478 8.950432 6.065867 7.161864 3.444118 3.446144 6.560930 7.594752 7.320384 2.183890 2.183452 1.095591 6.694832 6.283107 8.609727 9.085740 9.784031 9.226679 5.753140 7.641979 4.348154 4.341994 8.367746 7.914020 2.517185 2.515999 0.000000 0.994661 2.382205 6.907031 7.431582 7.918088 5.685189 8.653970 7.088906 8.916375 8.065633 4.438576 5.987974 7.607423 6.697525 3.259964 5.176021 3.766356 7.759026 6.858064 7.399379 1.963691 9.432167 9.866978 7.273023 8.990224 8.325757 4.594373 7.067412 8.126031 6.604768 5.822723 3.370675 8.390439 6.866898 7.793903 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:10,20,18,19,16,13,14,17,12,9,7,11,5,8,15,6,4,21,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s5;s6;s6;s8;s8;s11;s12;s15s16;s13;s14;s18s19;s1s2s15;s7;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3503824 0.2757179 0.1864310 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= 11011 LenP2D= 35672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.586340036647 -898.706101553850 -0.119761517203 -898.792495879069 -0.086394325219 -898.114829497379 0.677666381690 -898.894834681873 -0.780005184494 -898.937004152246 -0.042169470373 -898.954014910350 -0.017010758104 -898.954491929261 -0.000477018911 -898.954527408244 -0.000035478983 -898.954548416466 -0.000021008222 -898.954639698748 -0.000091282282 -898.954642880311 -0.000003181563 -898.954640847500 0.000002032811 -898.954643133272 -0.000002285772 -898.954643226016 -0.000000092744 -898.954643226535 -0.000000000519 -898.954643226615 -0.000000000080 -898.954643226640 -0.000000000025 -898.954643227 18 8.944646797655e+02 -5.185744255407e+03 1.845956408543e+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= 810000000 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= 1.22D-14 1.00D-09 XBig12= 6.22D+02 1.72D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.20D+02 1.77D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.07D-01 9.18D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.19D-04 1.06D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.18D-08 2.46D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.90D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.46D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.157 -7.800 254.558 33.237 6.736 158.240 402.748 -25.671 485.162 106.088 35.399 340.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.100S 2017-11-17T06:48:45.000+01:00 -18.81577 -18.77042 -14.05113 -10.04386 -9.96750 -9.94202 -9.93221 -9.93204 -9.92974 -9.92890 -9.92849 -9.92802 -9.91728 -9.90190 -9.90153 -9.90087 -9.90068 -9.90032 -9.89949 -9.88620 -9.88567 -1.02076 -0.94009 -0.90606 -0.80490 -0.77275 -0.74002 -0.71335 -0.70618 -0.67465 -0.67000 -0.66832 -0.61775 -0.60674 -0.57770 -0.55129 -0.54418 -0.53976 -0.51901 -0.50828 -0.47492 -0.46391 -0.44703 -0.43451 -0.42988 -0.41262 -0.40750 -0.40438 -0.40138 -0.39901 -0.38573 -0.38146 -0.37428 -0.36864 -0.35786 -0.35270 -0.35209 -0.34536 -0.33930 -0.33359 -0.32751 -0.32121 -0.31165 -0.30210 -0.29519 -0.28152 -0.25452 -0.25112 -0.23965 -0.23148 -0.22105 -0.20794 -0.17034 -0.09959 -0.06217 -0.04606 -0.03248 -0.01081 0.01395 0.03447 0.04369 0.07481 0.08671 0.09234 0.09949 0.10784 0.11764 0.12044 0.13144 0.13298 0.13498 0.13860 0.14156 0.14565 0.14788 0.15084 0.15637 0.17034 0.17567 0.17884 0.18355 0.18948 0.19876 0.20546 0.21325 0.21634 0.22319 0.22886 0.23325 0.24569 0.24905 0.25288 0.26230 0.26865 0.27541 0.28332 0.28841 0.29500 0.30324 0.30680 0.31975 0.32742 0.33297 0.33426 0.34018 0.34476 0.35099 0.35487 0.36404 0.36674 0.37029 0.37317 0.37634 0.38338 0.38929 0.39191 0.39721 0.40146 0.40720 0.41040 0.42327 0.42870 0.43226 0.43664 0.44498 0.45617 0.45760 0.46197 0.46961 0.47403 0.48997 0.49324 0.49452 0.51497 0.52593 0.54474 0.55169 0.56251 0.57590 0.58415 0.60420 0.60765 0.61348 0.62198 0.63445 0.63504 0.64347 0.65114 0.66229 0.66789 0.68180 0.69195 0.69849 0.70310 0.70936 0.74382 0.77390 0.78776 0.79624 0.82525 0.82994 0.84009 0.86562 0.87902 0.89887 0.91068 0.92668 0.94009 0.94663 0.95467 0.97896 0.98836 0.99664 1.00174 1.02223 1.03697 1.05439 1.07912 1.08799 1.09919 1.11423 1.11967 1.12986 1.13050 1.16615 1.19011 1.22008 1.23687 1.26329 1.30196 1.30759 1.34579 1.36613 1.40472 1.48158 1.50569 1.54256 1.58196 1.71731 22.26299 22.33972 22.44529 22.47074 22.50985 22.53889 22.56123 22.57887 22.58760 22.62245 22.63973 22.64658 22.68142 22.69746 22.71496 22.76240 22.76262 22.78658 31.55713 41.45591 41.53773 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 N C 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 -0.441439 -0.241152 -0.363943 0.258993 0.335800 0.410319 -0.411595 0.324962 -0.413888 -0.793134 -0.476034 -0.395530 -0.407861 -0.359753 0.286786 -0.202199 -0.349617 -0.229406 -0.239548 -0.245664 0.105317 0.255341 0.249068 0.242274 0.243085 0.225461 0.305806 0.265228 0.243111 0.243826 0.236077 0.279591 0.223227 0.223454 0.227103 0.385933 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 N C C C C C C C C C C C C C C C C C C -0.055506 -0.241152 -0.363943 0.258993 0.335800 0.410319 -0.156254 0.324962 -0.164819 -0.082314 -0.170227 -0.130302 -0.164750 -0.115927 0.286786 0.033878 -0.070026 -0.006180 -0.016094 -0.018560 0.105317 0.00000 7.72656865e-01 5.30665495e-01 7.37697714e-01 2.22156810e+02 -7.80042698e+00 2.54558070e+02 3.32369113e+01 6.73633850e+00 1.58240001e+02 -3.7027 -0.0002 0.0003 0.0005 1.0725 7.7093 23.8761 43.8918 47.6781 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 23.8366 43.8691 47.6405 64.7037 74.3868 91.3093 117.9565 141.2485 164.9986 173.8493 214.3086 249.8206 254.3778 305.0848 320.8558 340.6206 381.7597 402.9373 407.5037 426.8072 467.0586 508.0681 518.4512 554.7485 592.8757 608.6805 613.3322 622.5374 636.8690 662.0611 676.9853 690.2158 701.9707 716.6167 737.0197 763.5379 782.7655 801.9567 821.6945 848.3519 851.3028 914.7020 922.0219 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