Gaussian 09 GINC-KIMIK2029 CBGUSER 000188524 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.1669999999998 0 1 AuxInfo=1/0/N:23,15,19,14,20,17,9,10,21,18,16,22,13,12,11,8,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:37OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s3s8;s11;s1s12;s10;s10;s4s12;s13;s6s14;s15;s16;s7s17s20;s5s18s19;s5;s9;s9;s14;s15;s2;s17;s19;s20;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21202.inp" -scrdir="/scratch/" chk=000188524.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188524 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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 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 R39 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 23 23 23 9 13 8 28 11 16 32 22 23 18 33 21 34 9 10 11 24 25 14 15 12 13 16 17 18 26 19 27 20 21 29 22 22 30 21 31 35 36 37 1.4572 1.3612 1.4317 0.9972 1.2251 1.3414 1.0398 1.3807 1.4486 1.3707 0.9984 1.3596 0.9951 1.5403 1.5154 1.5502 1.108 1.1078 1.4066 1.3956 1.4383 1.4192 1.4298 1.3947 1.3912 1.0932 1.4045 1.0908 1.4 1.4093 1.0836 1.4263 1.39 1.0868 1.3996 1.0883 1.0941 1.094 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 16 22 18 21 2 2 2 9 9 10 1 1 1 8 8 24 8 8 14 3 3 8 11 11 13 1 1 12 10 10 18 10 10 19 4 4 12 13 13 21 6 6 14 15 15 22 16 16 21 7 7 17 5 5 18 5 5 5 35 35 36 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 28 32 23 33 34 9 10 11 10 11 11 8 24 25 24 25 25 14 15 15 8 12 12 13 16 16 12 17 17 18 26 26 19 27 27 12 20 20 21 29 29 14 22 22 22 30 30 21 31 31 17 20 20 18 19 19 35 36 37 36 37 37 118.5926 109.5732 112.9043 117.3269 110.9335 112.7352 102.724 111.2502 107.2962 112.6358 111.2587 111.2495 114.1728 101.5202 107.069 112.4161 110.8168 110.3868 118.5521 120.8561 120.5829 119.4265 123.9609 116.6124 121.5898 121.1323 117.2684 122.3306 115.0602 122.5891 119.0174 120.9609 120.0214 120.7169 120.6226 118.6602 121.697 116.6827 121.6168 117.2904 120.2809 122.4231 117.3527 122.3186 120.3284 119.1152 119.5179 121.3669 117.9649 120.8787 121.1559 121.3826 115.4336 123.1818 112.3923 127.3709 120.2357 110.2692 110.1564 101.6841 112.0563 111.1089 111.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 9 9 28 28 28 32 32 23 23 22 22 22 33 33 34 34 2 2 2 10 10 10 11 11 11 2 2 9 9 11 11 2 2 9 9 10 10 8 8 15 15 8 8 14 14 3 3 8 8 11 11 16 16 11 11 13 13 1 1 12 12 10 10 26 26 10 10 27 27 4 4 12 12 13 13 29 29 6 6 14 14 15 15 30 30 16 16 31 31 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 13 13 8 8 8 16 16 22 22 23 23 23 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21 8 24 25 12 17 9 10 11 12 20 18 19 35 36 37 14 22 17 20 1 24 25 1 24 25 1 24 25 14 15 14 15 14 15 3 12 3 12 3 12 18 26 18 26 19 27 19 27 13 16 13 16 1 17 1 17 4 20 4 20 21 29 21 29 6 22 6 22 22 30 22 30 21 31 21 31 7 20 7 20 5 19 5 19 5 18 5 18 7 17 7 17 -39.5873 -160.7894 83.4582 14.9501 -166.6424 -165.8373 73.4219 -48.4744 -1.1294 179.5457 -177.2645 3.129 60.8359 -63.3569 178.767 -179.2636 0.957 0.0196 -179.4879 159.501 -85.5411 38.5132 -80.7148 34.243 158.2973 44.9881 159.9459 -75.9997 16.5584 -164.5267 -98.1631 80.7519 136.129 -44.956 40.0031 -140.1523 151.6372 -28.5182 -81.8936 97.951 179.5949 -0.2367 0.6768 -179.1547 -179.5217 0.2868 -0.6288 179.1797 -174.7245 6.4287 5.4387 -173.4081 2.8736 -175.4143 -178.2369 3.4753 -3.5097 175.782 177.5954 -3.113 179.8973 0.7366 -1.6997 179.1395 179.9326 -0.2834 -0.2342 179.5498 0.1728 -179.8264 -179.6394 0.3614 -179.6414 0.076 1.0331 -179.2495 179.9564 -0.5751 -0.9022 178.5663 -0.0282 179.6099 -179.8012 -0.1631 179.7985 0.2196 -0.2022 -179.7812 -179.6143 0.8881 0.6691 -178.8284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11836 LenP2D= 37971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00582 0.00939 0.01050 0.01166 0.01480 0.01741 0.01857 0.01898 0.01911 0.01982 0.01996 0.02007 0.02025 0.02050 0.02060 0.02069 0.02078 0.02089 0.02090 0.02091 0.02105 0.02128 0.02136 0.02152 0.02219 0.02763 0.04566 0.05660 0.06279 0.06860 0.07586 0.08306 0.10027 0.10591 0.11040 0.11722 0.13767 0.15747 0.15906 0.15995 0.15999 0.16000 0.16000 0.16000 0.16007 0.16040 0.16072 0.16605 0.17943 0.18524 0.21463 0.22348 0.22729 0.23532 0.23601 0.24105 0.24479 0.24698 0.24983 0.24998 0.25039 0.25333 0.25591 0.26375 0.27482 0.28029 0.31366 0.31833 0.32816 0.32842 0.33899 0.34338 0.34351 0.34463 0.34775 0.35001 0.35229 0.35464 0.35588 0.38073 0.38772 0.39134 0.39816 0.40102 0.41097 0.41677 0.42918 0.43760 0.44126 0.45118 0.45487 0.46219 0.46286 0.47757 0.47996 0.48264 0.48633 0.49436 0.49966 0.51117 0.52485 0.54974 0.62411 0.77061 RFO step: Lambda=-5.19838798D-07. 1 2 0.00095840 0.00000055 0.00000106 0.00000101 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 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.80704 2.63311 2.76414 1.88506 2.44680 2.59462 1.94350 2.66513 2.76617 2.64107 1.87882 2.63608 1.87043 2.92804 2.91545 2.91504 2.07729 2.09111 2.67966 2.67387 2.71916 2.71290 2.73651 2.64716 2.65129 2.06551 2.67542 2.06727 2.65481 2.68904 2.06885 2.69300 2.65724 2.06761 2.66872 2.06176 2.09130 2.09145 2.07809 2.02066 1.85968 1.88853 2.05267 1.89247 1.94591 1.82473 1.94359 1.88889 1.96731 1.89138 1.94258 1.96522 1.83144 1.89688 1.94065 1.90115 1.92753 2.05751 2.13697 2.08795 2.06656 2.14992 2.06671 2.11075 2.10349 2.06842 2.11603 2.05258 2.11448 2.09486 2.09964 2.08859 2.10382 2.10985 2.06949 2.09114 2.08583 2.10605 2.06577 2.08528 2.13192 2.09475 2.09190 2.09653 2.08612 2.08758 2.10948 2.06995 2.10776 2.10548 2.11712 2.02513 2.14083 1.97406 2.21207 2.09706 1.93531 1.93530 1.84115 1.91676 1.91720 1.91688 -0.85992 -2.97318 1.24798 0.34417 -2.81153 -2.66744 1.48643 -0.65414 -0.01463 -3.13677 -3.13013 0.00921 1.06264 -1.07156 3.13732 -3.13819 0.00254 -0.01090 -3.13689 2.93831 -1.29524 0.83285 -1.23120 0.81843 2.94652 0.92674 2.97638 -1.17872 0.39149 -2.79197 -1.65300 1.44673 2.50088 -0.68258 0.62967 -2.51386 2.59894 -0.54459 -1.51152 1.62814 3.10548 -0.05105 0.00453 3.13119 -3.10544 0.04298 -0.00642 -3.14118 -3.07691 0.09991 0.06672 -3.03964 0.06292 -3.06406 -3.11321 0.04299 -0.05604 3.06587 3.11994 -0.04133 3.13972 0.02037 -0.01597 -3.13532 3.13951 -0.00121 0.01277 -3.12796 0.00493 -3.13402 3.13985 0.00090 3.13475 -0.00840 0.01278 -3.13037 -3.13917 -0.01424 -0.02045 3.10449 -0.00150 -3.14101 3.13923 -0.00028 -3.14076 -0.00156 -0.00185 3.13735 3.14143 0.01568 0.00140 -3.12436 0.00003 0.00003 -0.00001 0.00006 0.00009 0.00027 -0.00012 0.00008 0.00001 0.00007 0.00002 0.00007 0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00013 -0.00006 -0.00009 0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00020 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 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0.00011 -0.00054 -0.00036 -0.00062 -0.00018 -0.00044 0.00025 0.00041 0.00004 0.00020 -0.00044 -0.00018 0.00024 0.00050 -0.00006 0.00012 -0.00033 -0.00015 0.00038 0.00013 0.00064 0.00039 0.00006 0.00031 -0.00011 0.00014 0.00016 0.00019 0.00042 0.00045 0.00010 0.00028 -0.00006 0.00012 -0.00061 -0.00030 -0.00035 -0.00005 0.00011 0.00016 -0.00015 -0.00009 -0.00021 -0.00003 -0.00024 -0.00005 0.00012 -0.00009 -0.00006 -0.00028 0.00012 0.00007 -0.00019 -0.00023 0.00011 0.00008 -0.00002 0.00009 0.00011 0.00035 -0.00022 0.00014 0.00004 0.00012 0.00003 0.00010 0.00003 0.00001 0.00010 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00026 -0.00009 -0.00013 0.00000 -0.00008 0.00003 -0.00002 -0.00004 -0.00006 -0.00003 0.00004 0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00008 -0.00013 0.00092 0.00008 -0.00015 -0.00001 -0.00004 -0.00008 0.00008 0.00002 -0.00010 0.00011 0.00003 0.00027 -0.00019 -0.00002 -0.00014 0.00007 -0.00029 0.00031 -0.00001 0.00028 -0.00033 0.00005 0.00006 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0.00004 -0.00007 0.00007 0.00009 -0.00008 -0.00004 -0.00020 0.00013 0.00002 -0.00021 -0.00032 2.80715 2.63319 2.76412 1.88515 2.44691 2.59497 1.94328 2.66526 2.76621 2.64119 1.87884 2.63618 1.87046 2.92805 2.91556 2.91507 2.07731 2.09109 2.67965 2.67388 2.71890 2.71282 2.73638 2.64716 2.65121 2.06553 2.67540 2.06723 2.65474 2.68901 2.06889 2.69305 2.65724 2.06760 2.66871 2.06179 2.09132 2.09147 2.07807 2.02058 1.85954 1.88945 2.05275 1.89232 1.94590 1.82470 1.94351 1.88897 1.96733 1.89128 1.94269 1.96525 1.83170 1.89669 1.94063 1.90101 1.92759 2.05722 2.13728 2.08794 2.06683 2.14959 2.06676 2.11082 2.10324 2.06861 2.11604 2.05270 2.11435 2.09491 2.09955 2.08863 2.10381 2.10990 2.06945 2.09108 2.08599 2.10595 2.06582 2.08530 2.13183 2.09490 2.09178 2.09650 2.08614 2.08756 2.10949 2.07001 2.10773 2.10545 2.11709 2.02521 2.14078 1.97406 2.21207 2.09706 1.93532 1.93529 1.84123 1.91666 1.91720 1.91690 -0.85988 -2.97330 1.24773 0.34434 -2.81161 -2.66605 1.48787 -0.65284 -0.01385 -3.13564 -3.13073 0.00845 1.06304 -1.07103 3.13778 -3.13802 0.00274 -0.01113 -3.13723 2.93838 -1.29483 0.83324 -1.23125 0.81873 2.94680 0.92678 2.97676 -1.17836 0.39235 -2.79095 -1.65204 1.44784 2.50187 -0.68143 0.63068 -2.51415 2.59990 -0.54494 -1.51053 1.62782 3.10551 -0.05116 0.00440 3.13092 -3.10547 0.04318 -0.00630 -3.14083 -3.07769 0.09920 0.06730 -3.03899 0.06242 -3.06431 -3.11379 0.04267 -0.05518 3.06637 3.12088 -0.04076 3.13991 0.02073 -0.01603 -3.13521 3.13958 -0.00118 0.01297 -3.12778 0.00491 -3.13391 3.13961 0.00079 3.13397 -0.00884 0.01236 -3.13045 -3.13907 -0.01401 -0.02052 3.10454 -0.00161 -3.14097 3.13915 -0.00021 -3.14067 -0.00164 -0.00188 3.13715 3.14157 0.01569 0.00119 -3.12468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000037 0.004445 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.610662e-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 R39 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 23 23 23 9 13 8 28 11 16 32 22 23 18 33 21 34 9 10 11 24 25 14 15 12 13 16 17 18 26 19 27 20 21 29 22 22 30 21 31 35 36 37 1.4854 1.3934 1.4627 0.9975 1.2948 1.373 1.0285 1.4103 1.4638 1.3976 0.9942 1.395 0.9898 1.5495 1.5428 1.5426 1.0993 1.1066 1.418 1.415 1.4389 1.4356 1.4481 1.4008 1.403 1.093 1.4158 1.094 1.4049 1.423 1.0948 1.4251 1.4062 1.0941 1.4122 1.091 1.1067 1.1067 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 8 16 22 18 21 2 2 2 9 9 10 1 1 1 8 8 24 8 8 14 3 3 8 11 11 13 1 1 12 10 10 18 10 10 19 4 4 12 13 13 21 6 6 14 15 15 22 16 16 21 7 7 17 5 5 18 5 5 5 35 35 36 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 28 32 23 33 34 9 10 11 10 11 11 8 24 25 24 25 25 14 15 15 8 12 12 13 16 16 12 17 17 18 26 26 19 27 27 12 20 20 21 29 29 14 22 22 22 30 30 21 31 31 17 20 20 18 19 19 35 36 37 36 37 37 115.775 106.5518 108.2049 117.6093 108.4306 111.4924 104.5494 111.3596 108.2252 112.7185 108.3678 111.3014 112.5989 104.9337 108.6834 111.191 108.9276 110.4391 117.8865 122.4394 119.631 118.4049 123.1814 118.4136 120.9373 120.5213 118.5115 121.2398 117.6041 121.151 120.0265 120.3005 119.6675 120.5403 120.8857 118.5729 119.8135 119.5091 120.6679 118.3597 119.4775 122.15 120.0205 119.8569 120.1225 119.5261 119.6094 120.8643 118.5994 120.7655 120.635 121.3018 116.0315 122.6603 113.1051 126.742 120.1527 110.885 110.8847 105.4898 109.8224 109.8475 109.8294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 13 9 9 28 28 28 32 32 23 23 22 22 22 33 33 34 34 2 2 2 10 10 10 11 11 11 2 2 9 9 11 11 2 2 9 9 10 10 8 8 15 15 8 8 14 14 3 3 8 8 11 11 16 16 11 11 13 13 1 1 12 12 10 10 26 26 10 10 27 27 4 4 12 12 13 13 29 29 6 6 14 14 15 15 30 30 16 16 31 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 13 13 8 8 8 16 16 22 22 23 23 23 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 8 24 25 12 17 9 10 11 12 20 18 19 35 36 37 14 22 17 20 1 24 25 1 24 25 1 24 25 14 15 14 15 14 15 3 12 3 12 3 12 18 26 18 26 19 27 19 27 13 16 13 16 1 17 1 17 4 20 4 20 21 29 21 29 6 22 6 22 22 30 22 30 21 31 21 31 7 20 7 20 5 19 5 19 5 18 5 18 7 17 7 -49.2698 -170.3504 71.504 19.7196 -161.0889 -152.8332 85.1663 -37.4793 -0.8381 -179.7236 -179.343 0.5279 60.8847 -61.3958 179.7554 -179.8049 0.1457 -0.6245 -179.7304 168.3525 -74.2119 47.7188 -70.5428 46.8928 168.8234 53.0984 170.5339 -67.5354 22.4305 -159.9682 -94.7099 82.8914 143.2898 -39.1089 36.0775 -144.0336 148.9081 -31.203 -86.6035 93.2854 177.9308 -2.9252 0.2597 179.4037 -177.9285 2.4627 -0.3676 -179.9765 -176.294 5.7247 3.8228 -174.1585 3.6051 -175.5578 -178.3739 2.4633 -3.2109 175.6615 178.7596 -2.3681 179.8929 1.167 -0.9148 -179.6407 179.8809 -0.0695 0.7315 -179.219 0.2824 -179.5659 179.9001 0.0518 179.6081 -0.4811 0.7324 -179.3569 -179.8614 -0.8156 -1.1714 177.8743 -0.0862 -179.9666 179.8643 -0.0161 -179.952 -0.0893 -0.1057 179.757 179.9909 0.8983 0.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 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0.000000 5.254651 4.178561 5.343683 7.323307 2.365846 1.397596 9.204732 3.836776 4.649792 2.443412 4.922232 5.821519 5.932192 1.403003 2.819695 6.969348 7.071974 0.000000 4.553644 4.919996 4.965577 6.143820 2.517725 3.726654 7.429811 3.889537 4.630956 2.458122 4.380988 4.770288 4.815153 2.835492 1.415770 5.653452 5.651720 2.453815 0.000000 4.243855 6.128883 4.293040 2.399793 8.900674 9.337613 2.381051 5.035204 5.087786 5.690680 3.790411 2.479101 2.850880 7.102620 5.255750 1.404864 2.487611 7.968224 6.386256 0.000000 3.687324 6.389929 5.081992 3.678347 8.852985 9.355490 1.394955 5.171098 4.844236 5.766344 4.256759 2.819540 2.425044 7.164966 5.278231 2.422276 1.422980 7.987327 6.358933 1.412225 0.000000 5.373402 5.071749 5.650141 7.219992 1.410324 2.442778 8.748538 4.369402 5.146528 2.827758 5.172452 5.816881 5.871256 2.450721 2.438004 6.814586 6.825811 1.425073 1.406151 7.658193 7.637463 0.000000 7.299702 7.501463 7.704987 8.839723 1.463795 4.138355 9.872622 6.690589 7.378818 5.164461 7.273724 7.679203 7.653258 4.903986 4.348408 8.447254 8.321640 3.716494 2.934850 9.062558 8.981223 2.458696 0.000000 2.063108 2.760650 4.557192 6.151155 6.199445 5.220668 6.900142 2.200122 1.099257 2.747220 3.474595 3.857218 3.311939 3.209478 3.635180 5.299093 4.447161 4.316697 4.656600 6.080388 5.707407 4.935367 7.162319 0.000000 2.117558 2.507111 3.780492 5.134476 7.550998 6.567721 6.239723 2.176607 1.106568 3.509228 2.793090 3.059784 2.796537 4.287174 4.392393 4.358522 3.958883 5.590472 5.686560 5.186703 5.002575 6.186641 8.459291 1.811745 0.000000 4.655689 2.398918 4.436253 6.799657 4.529358 2.656069 9.069863 2.724265 3.524709 2.183905 4.071036 5.223486 5.439228 1.093019 3.442140 6.497913 6.769342 2.163602 3.928437 7.652094 7.743062 3.440021 5.852450 3.209047 4.170352 0.000000 3.041940 4.193635 3.556248 4.231218 4.671843 5.311085 5.440512 2.827898 3.451390 2.188142 2.736955 2.710354 2.840039 3.447388 1.093953 3.545363 3.675690 3.913539 2.163939 4.248525 4.272977 3.420262 5.003340 3.937988 4.369089 4.357456 0.000000 4.406943 0.997532 2.212992 4.757683 6.583593 5.249443 8.005560 1.991474 3.206000 2.842157 2.409866 3.808119 4.606086 3.154874 4.026247 4.799391 5.985463 4.451856 5.120254 6.138891 6.612338 5.291029 7.657762 3.709264 3.280966 2.824701 4.383832 0.000000 2.600575 6.174477 5.828308 5.320432 8.326188 8.695169 2.743215 4.916532 4.036109 5.408922 4.659616 3.457410 2.161052 6.643616 5.043927 3.947457 1.094787 7.418036 6.037417 3.483575 2.209394 7.153607 8.549717 4.568026 4.313743 7.179897 4.279367 6.708148 0.000000 5.091596 5.897845 5.606107 6.381496 2.817600 4.619214 7.282527 4.766262 5.423236 3.444707 5.032751 5.185614 5.179052 3.929565 2.175371 5.870902 5.786776 3.451817 1.094132 6.417991 6.354457 2.180119 2.650178 5.507760 6.475727 5.022508 2.479595 6.059588 6.137895 0.000000 5.334461 7.049173 4.970802 2.651789 9.707275 10.250055 2.599496 6.017964 6.152938 6.645686 4.677880 3.473339 3.941728 8.050175 6.151241 2.175337 3.471542 8.878538 7.209352 1.091035 2.180598 8.508424 9.780577 7.159719 6.207473 8.609856 5.125541 6.962186 4.381390 7.150916 0.000000 4.813110 4.327021 1.665506 1.028455 8.007840 7.888489 5.597271 3.796333 4.713442 4.536883 2.290753 2.430455 3.857205 5.695726 4.602101 1.955811 4.648956 6.682607 5.789376 3.245402 4.378057 6.723498 8.494561 5.737917 4.759515 6.027496 4.054071 3.851406 5.722778 6.171297 3.648193 0.000000 7.095473 5.911257 7.175564 9.177917 2.117277 0.994228 11.016649 5.756137 6.492928 4.397834 6.855085 7.766696 7.838923 3.237863 4.625694 8.879788 8.921550 1.954579 3.839248 9.855150 9.849275 2.439007 3.514031 6.002873 7.409241 3.617713 5.697526 6.135842 9.187011 4.556494 10.739331 8.515541 0.000000 4.818954 8.064884 7.030493 5.610175 9.977013 10.685656 0.989789 6.805539 6.184121 7.289627 6.111349 4.691659 3.902262 8.630694 6.690921 4.401136 2.514275 9.339724 7.590953 3.232279 1.984265 8.875128 9.948513 6.858541 6.344311 9.244278 5.711735 8.411604 2.378119 7.433571 3.574878 6.355840 11.106836 0.000000 7.423167 7.541169 7.365137 8.325687 2.126596 4.657617 9.608548 6.699082 7.537662 5.217441 7.062041 7.447089 7.581886 5.133420 4.274746 8.055239 8.227173 4.081252 2.917951 8.669708 8.726184 2.771851 1.106670 7.478678 8.590309 6.120768 4.799928 7.571225 8.569031 2.445089 9.298566 8.007934 4.128670 9.779928 0.000000 6.912019 7.656145 7.866740 8.820104 2.126649 4.667536 9.308323 6.696199 7.181312 5.226892 7.275946 7.496812 7.286402 5.144044 4.278431 8.273917 7.814062 4.090193 2.918485 8.747761 8.512340 2.775521 1.106745 6.941262 8.283696 6.136792 4.802388 7.916253 7.929298 2.440419 9.484412 8.575901 4.137486 9.296648 1.811154 0.000000 8.325753 8.397302 8.708001 9.902413 2.052263 4.527635 10.939149 7.674542 8.357106 6.135574 8.315404 8.764944 8.730982 5.715165 5.410883 9.539324 9.397486 4.417152 4.005526 10.158370 10.069705 3.338699 1.099676 8.068506 9.434772 6.580610 6.098186 8.547371 9.590707 3.745023 10.865171 9.533379 3.720519 10.993141 1.805652 1.805513 0.000000 0.4408413 0.1470092 0.1322353 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= 252 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11812 LenP2D= 37811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 252 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1142.88263773330 -1143.00958748967 -0.126949756371 -1143.15544703240 -0.145859542731 -1142.32579584964 0.829651182758 -1143.15691681330 -0.831120963655 -1143.24702493930 -0.090108126006 -1143.24782367208 -0.000798732774 -1143.24810181768 -0.000278145603 -1143.24812255144 -0.000020733761 -1143.24813031253 -0.000007761089 -1143.24810709155 0.000023220979 -1143.24810760811 -0.000000516561 -1143.24810739885 0.000000209265 -1143.24810769371 -0.000000294863 -1143.24810769755 -0.000000003839 -1143.24810769791 -0.000000000355 -1143.24810769794 -0.000000000030 -1143.24810769796 -0.000000000023 -1143.24810770 18 1.139158241263e+03 -6.554284303638e+03 2.332802461308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59975467e-01 1.78731948e+00 -7.70135150e-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 37 8 8 8 8 8 8 8 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 0.008118782 0.005344925 -0.013277381 0.006004075 -0.024547048 0.003401569 0.005266068 -0.035901255 0.076852850 0.012662805 -0.024373938 0.038106951 0.011498197 -0.001323916 0.000470771 0.025692744 -0.001562820 0.000898732 -0.020870458 0.022515450 -0.012990299 -0.005376993 -0.001276070 -0.002608355 0.002044054 -0.001099873 -0.013215864 -0.003422859 -0.003469709 0.000585939 -0.005132999 0.033839539 -0.072315474 -0.001521799 -0.000194833 -0.000662953 -0.004777261 0.007184791 -0.002598462 -0.003259811 -0.002800202 -0.000971801 -0.006247228 0.009722278 0.001103963 -0.006235639 0.008291090 -0.010449659 -0.001901914 -0.001504093 0.007299283 -0.010783843 0.003622855 -0.000064476 -0.004223803 0.005804792 0.000748189 0.002295510 -0.002987001 0.002329954 0.007351322 -0.005815088 0.001269956 0.002113177 -0.017230782 -0.003692351 0.014192278 -0.004667230 -0.000922950 0.000171876 -0.007413509 0.005861172 0.003158618 -0.001916690 0.003645492 0.000351475 0.000815559 0.000333664 -0.002002232 0.001069833 0.000747489 -0.001811920 0.002767275 -0.002015247 0.000393221 0.001458804 -0.006935202 0.000141385 0.004921462 0.001008829 -0.000884698 0.000357318 0.000878766 -0.010555424 0.013731451 -0.011584531 -0.005254728 -0.001665793 -0.000786656 -0.000124436 -0.001753629 0.005187943 -0.003639782 0.004417264 0.005860134 -0.003151979 0.006967574 -0.003455949 -0.000275778 0.008671217 0.001955961 0.076852850 0.013811030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.26662462297 -1143.26669073698 -0.000066114007 -1143.26668940297 0.000001334010 -1143.26654422576 0.000145177208 -1143.26654477217 -0.000000546413 -1143.26654456263 0.000000209550 -1143.26654487173 -0.000000309100 -1143.26654489295 -0.000000021226 -1143.26654489393 -0.000000000982 -1143.26654489410 -0.000000000162 -1143.26654489414 -0.000000000047 -1143.26654489409 0.000000000053 -1143.26654489 12 1.138092122197e+03 -6.518466705605e+03 2.315394466409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 1.13234 0.85932 0.94616 0.91475 1.15303 1.08650 1.18566 0.31926 0.27782 0.36307 1.13233 0.85942 0.94314 0.92818 1.33866 1.00917 1.09401 0.51820 0.31036 0.32063 1.13250 0.85923 0.96330 0.89684 1.22155 1.10549 1.04890 0.44600 0.39112 0.25153 1.13229 0.85943 0.94852 0.89795 1.21457 1.16717 1.07583 0.41815 0.37032 0.31226 1.13228 0.85946 0.93671 0.90435 1.10580 1.02700 1.30720 0.34094 0.22828 0.47863 1.13230 0.85945 0.94830 0.90076 0.98065 1.17492 1.30072 0.21730 0.39824 0.51926 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0.195686 -0.523891 0.252922 0.250067 0.300464 0.234379 0.374395 0.255112 0.240958 0.284805 0.390849 0.380305 0.365420 0.228856 0.227189 0.245024 0.00000 4.15624435e-01 2.01443663e+00 -9.54663159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0564 5.1202 -2.4265 5.7637 -126.7701 -123.5896 -133.6388 12.4791 17.4255 -2.5094 1.2294 4.4099 -5.6392 12.4791 17.4255 -2.5094 101.8278 48.1954 -9.9031 20.4896 96.6501 -28.3361 -11.6589 13.7302 -1.0798 32.3360 -7267.3171 -1927.9323 -1054.4582 436.1181 232.8938 203.1495 -72.4418 33.9154 -16.1181 -1413.2501 -1376.1767 -436.8795 -76.0265 118.8793 -57.3016 0 -1143.2665449 4.165E-9 5.588E-5 0.9140203,3.2786236,-4.1926439,9.277939,12.9554333,-1.8656508 C01 [X(C16H14O7)] 0.4156244 2.0144366 -0.9546632 @ -0.000016909 0.000005973 -0.000020161 0.000041360 0.000015538 -0.000070974 -0.000065388 0.000033360 0.000116445 0.000174109 -0.000230831 0.000124584 0.000055034 0.000023141 0.000037487 0.000061427 -0.000051939 -0.000010735 -0.000053133 0.000035174 -0.000013381 -0.000003058 -0.000030012 -0.000010796 0.000050559 -0.000004390 -0.000011484 0.000005569 0.000046050 0.000001866 -0.000088205 -0.000016155 -0.000159549 -0.000009949 0.000016890 0.000024485 0.000029986 -0.000033697 0.000041213 0.000012789 0.000050380 0.000016749 0.000016697 0.000016416 -0.000001435 -0.000045254 0.000132877 -0.000246297 -0.000024648 0.000012565 0.000060495 -0.000095322 -0.000047003 0.000004354 -0.000003530 -0.000008856 0.000002497 0.000059212 -0.000043480 -0.000038753 0.000055327 -0.000035746 -0.000004773 -0.000071523 -0.000009432 -0.000019589 0.000034970 0.000006166 -0.000009122 0.000021849 -0.000032038 0.000010991 -0.000005788 0.000013823 0.000023061 -0.000007545 -0.000015500 0.000009653 0.000015617 -0.000004378 0.000012292 -0.000028021 -0.000005385 0.000063099 -0.000006860 -0.000000697 -0.000018676 -0.000002000 -0.000008217 -0.000002401 -0.000009674 0.000007464 -0.000006099 -0.000083722 0.000112803 0.000106901 0.000000244 0.000026560 0.000021572 0.000012373 0.000010697 -0.000037539 -0.000006538 0.000009507 -0.000002375 -0.000011787 0.000001258 0.000003987 -0.000008267 0.000001113 0.000002407 304.1669999999998 AuxInfo=1/0/N:23,15,19,14,20,17,9,10,21,18,16,22,13,12,11,8,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:37OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s3s8;s11;s1s12;s10;s10;s4s12;s13;s6s14;s15;s16;s7s17s20;s5s18s19;s5;s9;s9;s14;s15;s2;s17;s19;s20;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000188524 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:23,15,19,14,20,17,9,10,21,18,16,22,13,12,11,8,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:37OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s3s8;s11;s1s12;s10;s10;s4s12;s13;s6s14;s15;s16;s7s17s20;s5s18s19;s5;s9;s9;s14;s15;s2;s17;s19;s20;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21847.inp" -scrdir="/scratch/" chk=000188524-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188524 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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 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| 0.000271 0.000069 0.112171 0.028359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.723075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.7135968346 258 608 258 83 83 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 37 37 37 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 0 304.1669999999998 AuxInfo=1/0/N:23,15,19,14,20,17,9,10,21,18,16,22,13,12,11,8,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:37OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s3s8;s11;s1s12;s10;s10;s4s12;s13;s6s14;s15;s16;s7s17s20;s5s18s19;s5;s9;s9;s14;s15;s2;s17;s19;s20;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725206 0.000000 4.190973 2.740977 0.000000 4.903853 5.117465 2.591720 0.000000 6.684691 6.393485 6.979757 8.487770 0.000000 6.453944 4.993897 6.460307 8.595057 2.675640 0.000000 4.845981 7.767432 6.440240 4.780828 9.887187 10.576816 0.000000 2.525107 1.462720 2.440545 4.401724 5.769733 4.961517 6.538064 0.000000 1.485419 2.383078 3.651469 5.093846 6.503609 5.709271 6.107988 1.549451 0.000000 3.159567 2.482661 3.249921 5.117215 4.230821 3.721452 7.069607 1.542792 2.574380 0.000000 2.899312 2.435250 1.294791 2.862710 6.564627 6.139949 5.650341 1.542575 2.507325 2.547319 0.000000 2.465225 3.685912 2.405468 2.441143 7.181092 7.131252 4.213624 2.561711 2.820365 3.412864 1.438916 0.000000 1.393383 4.182558 3.698703 3.734341 7.198639 7.235920 3.713801 2.914943 2.438854 3.633652 2.501083 1.435607 0.000000 4.270430 2.787676 4.238272 6.383942 3.674255 2.425642 8.457332 2.537214 3.431126 1.418017 3.765303 4.783105 4.963117 0.000000 3.351955 3.791172 3.733811 4.975055 3.777208 4.217279 6.472167 2.593109 3.384876 1.414951 3.003341 3.409127 3.536277 2.448849 0.000000 3.766788 4.888667 2.889953 1.373012 8.116841 8.301158 3.668509 3.901638 4.251371 4.644207 2.506770 1.448096 2.478430 6.018729 4.415393 0.000000 2.390113 5.576930 4.873899 4.225922 8.065638 8.397549 2.456290 4.310228 3.701263 4.894493 3.784267 2.470594 1.400815 6.226482 4.536439 2.852915 0.000000 5.254651 4.178561 5.343683 7.323306 2.365846 1.397597 9.204732 3.836775 4.649792 2.443411 4.922232 5.821519 5.932191 1.403002 2.819695 6.969348 7.071974 0.000000 4.553643 4.919996 4.965577 6.143820 2.517725 3.726655 7.429811 3.889537 4.630957 2.458122 4.380988 4.770289 4.815152 2.835492 1.415770 5.653451 5.651719 2.453815 0.000000 4.243854 6.128883 4.293040 2.399793 8.900673 9.337613 2.381051 5.035204 5.087786 5.690681 3.790412 2.479100 2.850880 7.102620 5.255750 1.404865 2.487611 7.968223 6.386255 0.000000 3.687324 6.389929 5.081992 3.678347 8.852985 9.355491 1.394955 5.171099 4.844236 5.766345 4.256759 2.819540 2.425045 7.164966 5.278231 2.422277 1.422980 7.987326 6.358933 1.412225 0.000000 5.373403 5.071749 5.650141 7.219992 1.410322 2.442779 8.748538 4.369402 5.146529 2.827759 5.172452 5.816881 5.871256 2.450722 2.438005 6.814586 6.825812 1.425073 1.406151 7.658193 7.637464 0.000000 7.299702 7.501463 7.704987 8.839723 1.463795 4.138355 9.872622 6.690589 7.378818 5.164461 7.273724 7.679204 7.653258 4.903986 4.348408 8.447254 8.321641 3.716493 2.934850 9.062558 8.981224 2.458695 0.000000 2.063108 2.760651 4.557192 6.151156 6.199444 5.220668 6.900143 2.200122 1.099258 2.747221 3.474595 3.857219 3.311939 3.209478 3.635180 5.299094 4.447162 4.316696 4.656601 6.080388 5.707407 4.935368 7.162319 0.000000 2.117558 2.507112 3.780492 5.134476 7.550998 6.567722 6.239723 2.176607 1.106568 3.509229 2.793091 3.059784 2.796537 4.287174 4.392393 4.358522 3.958883 5.590472 5.686561 5.186703 5.002575 6.186642 8.459291 1.811745 0.000000 4.655688 2.398918 4.436253 6.799657 4.529358 2.656069 9.069862 2.724264 3.524709 2.183904 4.071036 5.223485 5.439227 1.093018 3.442140 6.497913 6.769341 2.163602 3.928437 7.652093 7.743062 3.440021 5.852450 3.209047 4.170352 0.000000 3.041939 4.193635 3.556248 4.231219 4.671842 5.311085 5.440512 2.827898 3.451390 2.188143 2.736955 2.710355 2.840039 3.447388 1.093953 3.545364 3.675690 3.913538 2.163939 4.248525 4.272977 3.420262 5.003340 3.937988 4.369089 4.357455 0.000000 4.406943 0.997532 2.212992 4.757683 6.583593 5.249443 8.005560 1.991474 3.206000 2.842157 2.409866 3.808119 4.606085 3.154874 4.026246 4.799390 5.985463 4.451856 5.120254 6.138890 6.612338 5.291029 7.657761 3.709264 3.280967 2.824701 4.383832 0.000000 2.600575 6.174478 5.828308 5.320432 8.326188 8.695169 2.743215 4.916532 4.036110 5.408922 4.659617 3.457410 2.161053 6.643617 5.043927 3.947458 1.094788 7.418035 6.037416 3.483575 2.209395 7.153607 8.549717 4.568027 4.313743 7.179897 4.279367 6.708148 0.000000 5.091596 5.897846 5.606107 6.381496 2.817600 4.619214 7.282527 4.766262 5.423237 3.444708 5.032750 5.185614 5.179052 3.929565 2.175372 5.870902 5.786776 3.451817 1.094132 6.417991 6.354458 2.180119 2.650178 5.507760 6.475727 5.022508 2.479595 6.059588 6.137895 0.000000 5.334462 7.049173 4.970802 2.651789 9.707275 10.250055 2.599496 6.017965 6.152938 6.645687 4.677881 3.473339 3.941729 8.050176 6.151241 2.175338 3.471542 8.878538 7.209352 1.091036 2.180598 8.508425 9.780577 7.159720 6.207473 8.609856 5.125542 6.962186 4.381391 7.150916 0.000000 4.813109 4.327021 1.665506 1.028455 8.007839 7.888489 5.597271 3.796333 4.713441 4.536883 2.290753 2.430455 3.857205 5.695726 4.602101 1.955811 4.648956 6.682607 5.789376 3.245402 4.378057 6.723498 8.494561 5.737918 4.759514 6.027495 4.054072 3.851405 5.722779 6.171297 3.648194 0.000000 7.095473 5.911257 7.175564 9.177917 2.117278 0.994228 11.016649 5.756136 6.492929 4.397834 6.855085 7.766697 7.838923 3.237863 4.625695 8.879787 8.921550 1.954580 3.839248 9.855150 9.849276 2.439007 3.514031 6.002873 7.409242 3.617713 5.697526 6.135842 9.187011 4.556494 10.739331 8.515541 0.000000 4.818954 8.064884 7.030493 5.610175 9.977013 10.685657 0.989789 6.805540 6.184121 7.289628 6.111349 4.691659 3.902262 8.630695 6.690921 4.401136 2.514275 9.339723 7.590953 3.232279 1.984265 8.875129 9.948513 6.858541 6.344311 9.244278 5.711735 8.411604 2.378119 7.433571 3.574878 6.355840 11.106836 0.000000 7.423167 7.541169 7.365137 8.325687 2.126596 4.657618 9.608548 6.699082 7.537663 5.217441 7.062041 7.447089 7.581886 5.133420 4.274747 8.055239 8.227173 4.081252 2.917952 8.669708 8.726185 2.771851 1.106670 7.478679 8.590310 6.120768 4.799928 7.571225 8.569032 2.445089 9.298566 8.007934 4.128671 9.779928 0.000000 6.912019 7.656145 7.866739 8.820104 2.126650 4.667537 9.308322 6.696199 7.181312 5.226892 7.275946 7.496812 7.286401 5.144044 4.278431 8.273917 7.814062 4.090192 2.918485 8.747760 8.512340 2.775520 1.106746 6.941262 8.283696 6.136792 4.802388 7.916253 7.929298 2.440419 9.484411 8.575901 4.137486 9.296648 1.811154 0.000000 8.325753 8.397302 8.708001 9.902413 2.052263 4.527635 10.939149 7.674541 8.357107 6.135574 8.315404 8.764945 8.730981 5.715165 5.410883 9.539324 9.397487 4.417151 4.005526 10.158370 10.069706 3.338699 1.099676 8.068506 9.434773 6.580609 6.098185 8.547371 9.590707 3.745023 10.865171 9.533379 3.720519 10.993141 1.805652 1.805513 0.000000 C16H14O7 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 0 304.1669999999998 AuxInfo=1/0/N:23,15,19,14,20,17,9,10,21,18,16,22,13,12,11,8,7,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:37OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s8;s3s8;s11;s1s12;s10;s10;s4s12;s13;s6s14;s15;s16;s7s17s20;s5s18s19;s5;s9;s9;s14;s15;s2;s17;s19;s20;s4;s6;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4408413 0.1470092 0.1322353 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= 13861 NPrTT= 72156 LenC2= 11812 LenP2D= 37811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 252 252 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1142.91444818436 -1143.02997641292 -0.115528228559 -1143.13991934533 -0.109942932403 -1142.26987327625 0.870046069077 -1143.18230393837 -0.912430662123 -1143.26339494323 -0.081091004858 -1143.26577350355 -0.002378560318 -1143.26653057411 -0.000757070566 -1143.26658820155 -0.000057627433 -1143.26660874649 -0.000020544937 -1143.26649625472 0.000112491765 -1143.26649642655 -0.000000171828 -1143.26649658640 -0.000000159852 -1143.26649686416 -0.000000277757 -1143.26649689605 -0.000000031887 -1143.26649689780 -0.000000001751 -1143.26649689798 -0.000000000187 -1143.26649689803 -0.000000000045 -1143.26649689806 -0.000000000029 -1143.26649690 19 1.138092390524e+03 -6.518467148763e+03 2.315394664506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.85D+02 1.24D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.49D+02 2.18D+00. 111 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.14D-01 7.51D-02. 111 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.02D-03 1.88D-03. 95 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.81D-07 2.48D-05. 18 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.20D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.37D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.088 -31.755 196.850 -3.596 -7.332 156.080 472.110 -114.183 420.551 -11.030 -47.267 340.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3766.400S 2017-10-25T13:20:57.000+02:00 -18.82054 -18.81897 -18.81278 -18.79196 -18.78815 -18.78313 -18.77294 -10.00783 -10.00344 -10.00067 -9.99711 -9.98875 -9.97211 -9.97129 -9.96901 -9.96638 -9.93749 -9.92625 -9.92223 -9.91712 -9.91531 -9.91018 -9.90464 -1.00182 -0.99973 -0.99180 -0.98976 -0.96743 -0.96213 -0.93898 -0.79978 -0.78621 -0.74266 -0.71678 -0.70266 -0.68398 -0.68255 -0.64793 -0.61964 -0.60603 -0.57141 -0.56195 -0.55673 -0.52944 -0.52249 -0.50787 -0.49725 -0.48220 -0.47210 -0.46077 -0.45082 -0.44184 -0.43546 -0.42826 -0.41800 -0.41182 -0.40419 -0.39814 -0.39218 -0.38686 -0.38469 -0.37722 -0.37058 -0.36573 -0.35904 -0.34697 -0.34035 -0.33337 -0.32904 -0.32350 -0.31048 -0.30391 -0.30115 -0.29972 -0.29199 -0.28418 -0.25872 -0.24816 -0.23348 -0.22651 -0.21714 -0.21025 -0.18910 -0.11019 -0.04560 -0.03920 -0.03246 -0.01652 0.01118 0.01340 0.01580 0.06155 0.07731 0.08215 0.08795 0.09103 0.09396 0.09819 0.10202 0.11404 0.13171 0.13660 0.14179 0.14384 0.14894 0.15040 0.15596 0.15760 0.16122 0.16644 0.17331 0.18325 0.19051 0.19508 0.20788 0.21409 0.21699 0.21953 0.23685 0.23847 0.24329 0.25284 0.25522 0.27490 0.27717 0.28012 0.28526 0.29239 0.29326 0.30189 0.30331 0.31638 0.32465 0.32567 0.33054 0.33926 0.34061 0.34614 0.35239 0.36229 0.36440 0.37277 0.37853 0.38565 0.39346 0.40168 0.40338 0.40685 0.40907 0.41927 0.42129 0.42901 0.43810 0.44169 0.45074 0.46583 0.47612 0.49031 0.49482 0.50052 0.50065 0.51457 0.52354 0.53634 0.54849 0.56230 0.56971 0.58139 0.59055 0.60133 0.61962 0.62402 0.63584 0.64311 0.65173 0.67480 0.68063 0.70198 0.70588 0.70791 0.71907 0.72482 0.74129 0.75076 0.76727 0.79575 0.80370 0.80646 0.82637 0.83400 0.84811 0.85251 0.87991 0.88433 0.88581 0.90440 0.90931 0.91769 0.93520 0.94314 0.96300 0.98055 0.99134 1.00340 1.01456 1.02642 1.03146 1.03727 1.05139 1.06949 1.07684 1.08759 1.09641 1.11425 1.11751 1.13065 1.14291 1.15990 1.17585 1.18941 1.21225 1.24667 1.26930 1.28750 1.30684 1.36425 1.40453 1.47814 1.65541 1.69762 1.73826 1.75894 1.76859 1.78324 1.82834 22.24033 22.34357 22.49215 22.49871 22.52123 22.55224 22.55811 22.56625 22.60084 22.64125 22.67590 22.67906 22.69943 22.73014 22.75723 22.79085 41.48240 41.52422 41.52512 41.53608 41.54006 41.54387 41.57625 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 37 O O O O O O O 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 -0.237952 -0.454090 -0.316467 -0.396504 -0.320657 -0.431899 -0.414556 0.010881 -0.386343 0.444206 0.133941 -0.052044 0.288493 -0.520779 -0.374984 0.220640 -0.585859 0.172420 -0.335904 -0.537006 0.391987 0.195613 -0.523870 0.252926 0.250062 0.300482 0.234352 0.374404 0.255099 0.240978 0.284801 0.390845 0.380302 0.365420 0.228852 0.227188 0.245023 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 22 23 O O O O O O O C C C C C C C C C C C C C C C C -0.237952 -0.079686 -0.316467 -0.005658 -0.320657 -0.051597 -0.049136 0.010881 0.116645 0.444206 0.133941 -0.052044 0.288493 -0.220297 -0.140633 0.220640 -0.330760 0.172420 -0.094926 -0.252205 0.391987 0.195613 0.177193 0.00000 3.38657423e-01 2.05918441e+00 -8.87086319e-01 2.69088088e+02 -3.17549849e+01 1.96849624e+02 -3.59559462e+00 -7.33217755e+00 1.56080390e+02 -12.0800 -3.7082 -0.0006 -0.0006 0.0001 3.7901 17.5311 30.6950 43.3793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7065 30.6469 43.3786 81.6848 105.3353 128.2071 140.1166 176.6974 189.7674 205.8128 219.3250 224.5293 227.6724 239.9813 272.3607 284.7799 286.6011 314.5472 327.3362 356.6916 376.1843 400.6750 414.6150 429.3329 439.0869 456.7673 474.7369 491.2930 494.5262 497.7667 530.4555 562.0893 570.9493 584.7081 599.7210 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