Gaussian 09 GINC-KIMIK2032 CBGUSER 000290149 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,15,9,6,16,12,8,11,13,17,10,7,14,5,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:36OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s10;s11;s4s16;s15s17;s1;s4;s6;s6;s8;s8;s9;s9;s12;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22555.inp" -scrdir="/scratch/" chk=000290149.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 000290149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 15 15 16 16 17 18 19 19 19 20 20 20 14 19 13 14 17 20 6 7 8 14 9 21 22 10 12 13 23 24 11 25 26 11 15 16 13 27 18 28 17 29 18 30 31 32 33 34 35 36 1.3813 1.4529 1.2037 1.2043 1.3716 1.4499 1.5354 1.5418 1.5451 1.5308 1.534 1.1096 1.109 1.4522 1.3472 1.5352 1.1048 1.105 1.5055 1.1147 1.1113 1.4201 1.4053 1.3936 1.4829 1.0769 1.3937 1.0929 1.4095 1.0879 1.4028 1.0842 1.0948 1.0944 1.0948 1.0983 1.0937 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 17 6 6 6 7 7 8 5 5 5 9 9 21 5 5 10 5 5 5 13 13 23 6 6 6 11 11 25 7 7 11 9 9 10 7 7 13 2 2 8 1 1 3 10 10 18 11 11 17 4 4 16 15 15 17 1 1 1 31 31 32 4 4 4 34 34 35 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 19 19 19 20 20 20 20 20 20 19 20 7 8 14 8 14 14 9 21 22 21 22 22 10 12 12 13 23 24 23 24 24 11 25 26 25 26 26 11 15 15 10 16 16 13 27 27 8 12 12 3 5 5 18 28 28 17 29 29 16 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.4886 118.119 108.212 114.7492 110.5854 104.1559 110.2374 108.6883 111.0252 109.9957 109.3564 110.0037 109.9895 106.3598 118.0342 111.5203 130.2796 105.24 112.3994 113.42 110.061 111.1368 104.6923 114.6964 109.5829 108.9962 108.0595 110.0015 105.0628 119.5501 120.803 119.6415 121.6268 118.6117 119.7484 111.1055 128.474 120.4023 124.5727 128.1099 107.3038 121.5124 108.6455 129.8332 121.2729 119.3718 119.3537 119.2167 121.8421 118.9401 112.5794 125.5052 121.9154 118.1978 120.0961 121.7055 102.5834 109.6842 109.5329 112.1296 111.9997 110.6038 101.6877 110.2969 110.2952 111.0305 111.0003 112.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 19 19 14 14 14 20 20 17 17 17 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 8 8 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 10 10 5 5 23 23 24 24 6 6 25 25 26 26 7 7 15 15 7 7 11 11 9 9 10 10 7 7 27 27 10 10 28 28 11 11 29 29 4 4 16 16 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 14 14 19 19 19 17 17 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 18 3 5 31 32 33 16 18 34 35 36 9 21 22 9 21 22 9 21 22 10 12 10 12 10 12 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 11 25 26 11 25 26 11 25 26 11 15 11 15 13 27 13 27 2 12 2 12 2 12 10 16 10 16 10 16 9 16 9 16 18 28 18 28 17 29 17 29 2 8 2 8 17 30 17 30 4 18 4 18 15 30 15 30 -0.752 178.2636 179.3795 60.0531 -61.513 179.412 -0.6132 -179.7199 62.4252 -61.9005 -58.0101 179.9943 63.5371 -173.8062 64.1982 -52.259 62.8246 -59.171 -175.6282 46.8733 -128.9242 169.3876 -6.4099 -74.1774 110.0251 126.153 6.3628 -112.1583 8.0414 -111.7488 129.73 -109.4693 130.7405 12.2193 53.6473 -127.4455 173.2697 -7.8231 -73.1606 105.7466 44.4064 -77.313 168.2188 166.3974 44.6779 -69.7902 -76.7695 161.5111 47.0429 -19.5977 161.2508 155.2755 -23.876 1.8674 -179.7034 -173.2689 5.1603 173.9344 -7.3133 -64.7367 114.0155 50.7731 -130.4746 -16.2204 165.0993 106.3258 -72.3545 -139.4959 41.8238 3.2092 -178.1252 -177.6293 1.0362 178.5409 -1.9173 -0.6099 178.9319 177.9312 -1.6917 -0.7745 179.6026 -177.7391 3.5666 3.6867 -175.0075 -0.072 179.6612 -179.6139 0.1193 -179.9377 0.0865 -0.3038 179.7205 -179.6319 0.6395 0.3407 -179.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 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= 11628 NPrTT= 59808 LenC2= 10345 LenP2D= 33792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00184 0.00560 0.00893 0.00932 0.01033 0.01157 0.01395 0.01540 0.01768 0.01928 0.01941 0.02025 0.02059 0.02067 0.02078 0.02092 0.02117 0.02127 0.02579 0.03225 0.03623 0.04274 0.04456 0.04587 0.04876 0.05495 0.05703 0.06046 0.06866 0.07805 0.07931 0.08280 0.09362 0.09621 0.09984 0.10163 0.10613 0.10634 0.11439 0.13702 0.15375 0.15929 0.15986 0.15999 0.16001 0.16013 0.16043 0.16060 0.16090 0.16421 0.16655 0.19732 0.22156 0.22864 0.23336 0.23791 0.24382 0.24609 0.24736 0.25068 0.25274 0.25848 0.26974 0.27188 0.28061 0.28244 0.28372 0.28781 0.30980 0.31641 0.32089 0.32466 0.32671 0.32735 0.32907 0.33139 0.33262 0.33900 0.34259 0.34282 0.34342 0.34379 0.34433 0.34640 0.35062 0.35744 0.36618 0.36822 0.38392 0.39022 0.40349 0.41535 0.44517 0.45172 0.45638 0.47758 0.49977 0.52872 0.53795 0.82122 1.02120 RFO step: Lambda=-1.10601273D-08. 1 2 0.00077981 0.00000032 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D93 D94 D95 D96 D97 2.64733 2.80425 2.38726 2.36097 2.64253 2.77284 2.93306 2.90655 2.95094 2.91603 2.92149 2.08465 2.09274 2.76375 2.59897 2.92307 2.09113 2.08362 2.88715 2.09757 2.08983 2.71333 2.68539 2.65785 2.78382 2.06404 2.65466 2.06977 2.67588 2.06983 2.68467 2.06630 2.07657 2.08425 2.08418 2.07771 2.09162 2.09156 2.01429 2.05751 1.89259 2.01292 1.93664 1.81372 1.91226 1.89052 1.92430 1.92412 1.88284 1.92119 1.92305 1.88764 2.07408 1.94416 2.26324 1.83280 1.93026 1.99288 1.90249 1.93694 1.86785 1.98711 1.89618 1.91920 1.89641 1.91178 1.84777 2.08623 2.12318 2.07363 2.11640 2.08531 2.08148 1.93735 2.21617 2.12812 2.18067 2.22477 1.87675 2.13799 1.92971 2.21460 2.12761 2.07783 2.07742 2.11348 2.10841 2.06130 2.01186 2.17421 2.09712 2.07296 2.09206 2.11816 1.82855 1.92477 1.92302 1.94252 1.94138 1.90294 1.83280 1.94176 1.94055 1.91556 1.91552 1.91606 -0.02047 3.07867 -3.13598 1.05525 -1.04630 3.13716 -0.00525 3.13875 1.06757 -1.07393 -1.03662 3.12180 1.06409 -3.06116 1.09725 -0.96046 1.06440 -1.06038 -3.11808 0.78048 -2.30451 2.93037 -0.15462 -1.33562 1.86257 2.25230 0.20245 -1.90531 0.18335 -1.86651 2.30892 -1.84914 2.38419 0.27644 0.83826 -2.34810 2.92756 -0.25880 -1.38793 1.70890 0.82780 -1.28786 2.98050 2.95430 0.83864 -1.17618 -1.24856 2.91897 0.90415 -0.27470 2.88555 2.79840 -0.32453 0.05718 3.13956 -3.01998 0.06240 3.02736 -0.15910 -1.18715 1.90957 0.86572 -2.32075 -0.31560 2.82496 1.79993 -1.34269 -2.47234 0.66823 0.02387 -3.11669 -3.13585 0.00677 3.12787 -0.04130 0.00482 3.11883 3.12931 -0.01255 -0.01329 3.12803 -3.12009 0.06785 0.07724 -3.01801 -0.00981 3.12587 -3.12383 0.01186 -3.13405 0.00832 0.00780 -3.13301 -3.13746 0.01013 0.00327 -3.13232 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00026 -0.00022 -0.00017 -0.00021 -0.00017 -0.00043 -0.00049 -0.00070 -0.00076 -0.00018 -0.00026 0.00008 -0.00001 0.00061 0.00062 0.00088 0.00089 0.00082 0.00083 0.00035 0.00035 0.00037 0.00037 0.00034 0.00034 -0.00005 -0.00006 0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00028 -0.00029 -0.00020 -0.00020 0.00001 -0.00002 0.00005 0.00003 0.00007 -0.00003 0.00008 -0.00003 -0.00010 -0.00007 0.00002 0.00005 2.64727 2.80431 2.38730 2.36098 2.64254 2.77283 2.93312 2.90655 2.95105 2.91585 2.92148 2.08466 2.09274 2.76374 2.59899 2.92304 2.09110 2.08365 2.88716 2.09757 2.08984 2.71332 2.68539 2.65786 2.78374 2.06404 2.65467 2.06977 2.67589 2.06982 2.68466 2.06629 2.07656 2.08424 2.08417 2.07771 2.09162 2.09156 2.01431 2.05756 1.89244 2.01282 1.93678 1.81371 1.91241 1.89048 1.92429 1.92410 1.88280 1.92118 1.92313 1.88765 2.07404 1.94420 2.26323 1.83284 1.93038 1.99277 1.90271 1.93675 1.86778 1.98716 1.89616 1.91919 1.89642 1.91176 1.84775 2.08619 2.12320 2.07365 2.11640 2.08530 2.08148 1.93736 2.21607 2.12821 2.18057 2.22481 1.87682 2.13802 1.92977 2.21450 2.12760 2.07782 2.07745 2.11346 2.10843 2.06130 2.01185 2.17420 2.09714 2.07296 2.09207 2.11815 1.82853 1.92474 1.92302 1.94253 1.94141 1.90295 1.83281 1.94175 1.94057 1.91555 1.91550 1.91607 -0.02042 3.07848 -3.13539 1.05586 -1.04568 3.13714 -0.00516 3.13871 1.06754 -1.07398 -1.03681 3.12163 1.06395 -3.06120 1.09725 -0.96043 1.06436 -1.06037 -3.11806 0.78101 -2.30376 2.93071 -0.15406 -1.33526 1.86316 2.25136 0.20116 -1.90653 0.18265 -1.86755 2.30795 -1.84999 2.38300 0.27531 0.83710 -2.34951 2.92639 -0.26022 -1.38904 1.70754 0.82761 -1.28809 2.98032 2.95408 0.83838 -1.17640 -1.24872 2.91876 0.90398 -0.27513 2.88506 2.79770 -0.32529 0.05700 3.13929 -3.01990 0.06239 3.02797 -0.15848 -1.18627 1.91046 0.86654 -2.31991 -0.31526 2.82531 1.80030 -1.34232 -2.47200 0.66857 0.02382 -3.11675 -3.13585 0.00677 3.12792 -0.04130 0.00480 3.11876 3.12932 -0.01254 -0.01327 3.12805 -3.12037 0.06756 0.07705 -3.01821 -0.00980 3.12585 -3.12377 0.01188 -3.13398 0.00829 0.00787 -3.13304 -3.13756 0.01007 0.00329 -3.13227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.003624 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.830595e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 15 15 16 16 17 18 19 19 19 20 20 20 14 19 13 14 17 20 6 7 8 14 9 21 22 10 12 13 23 24 11 25 26 11 15 16 13 27 18 28 17 29 18 30 31 32 33 34 35 36 1.4009 1.4839 1.2633 1.2494 1.3984 1.4673 1.5521 1.5381 1.5616 1.5431 1.546 1.1032 1.1074 1.4625 1.3753 1.5468 1.1066 1.1026 1.5278 1.11 1.1059 1.4358 1.421 1.4065 1.4731 1.0922 1.4048 1.0953 1.416 1.0953 1.4207 1.0934 1.0989 1.1029 1.1029 1.0995 1.1068 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 17 6 6 6 7 7 8 5 5 5 9 9 21 5 5 10 5 5 5 13 13 23 6 6 6 11 11 25 7 7 11 9 9 10 7 7 13 2 2 8 1 1 3 10 10 18 11 11 17 4 4 16 15 15 17 1 1 1 31 31 32 4 4 4 34 34 35 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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 19 19 19 20 20 20 20 20 20 19 20 7 8 14 8 14 14 9 21 22 21 22 22 10 12 12 13 23 24 23 24 24 11 25 26 25 26 26 11 15 15 10 16 16 13 27 27 8 12 12 3 5 5 18 28 28 17 29 29 16 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.4101 117.8869 108.4375 115.3316 110.9612 103.9183 109.5647 108.3186 110.2544 110.2437 107.8789 110.0763 110.1828 108.1537 118.8362 111.3921 129.6744 105.0117 110.5959 114.1834 109.0044 110.9787 107.0197 113.8528 108.6431 109.962 108.6561 109.5372 105.8693 119.532 121.649 118.8105 121.2609 119.4792 119.2599 111.0022 126.9775 121.9321 124.9435 127.4697 107.5301 122.4978 110.5643 126.887 121.9033 119.0509 119.0273 121.0935 120.803 118.1035 115.271 124.5731 120.1559 118.7718 119.866 121.3614 104.7681 110.2813 110.1808 111.2984 111.2327 109.0305 105.0116 111.2544 111.1854 109.7537 109.7511 109.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 19 19 14 14 14 20 20 17 17 17 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 8 8 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 10 10 5 5 23 23 24 24 6 6 25 25 26 26 7 7 15 15 7 7 11 11 9 9 10 10 7 7 27 27 10 10 28 28 11 11 29 29 4 4 16 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 14 14 19 19 19 17 17 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 3 5 31 32 33 16 18 34 35 36 9 21 22 9 21 22 9 21 22 10 12 10 12 10 12 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 11 25 26 11 25 26 11 25 26 11 15 11 15 13 27 13 27 2 12 2 12 2 12 10 16 10 16 10 16 9 16 9 16 18 28 18 28 17 29 17 29 2 8 2 8 17 30 17 30 4 18 4 18 15 30 15 -1.1729 176.3948 -179.6787 60.4616 -59.9484 179.7461 -0.3009 179.8371 61.167 -61.5317 -59.3937 178.8658 60.9678 -175.3917 62.8677 -55.0302 60.9855 -60.7551 -178.653 44.718 -132.0388 167.8977 -8.8592 -76.5256 106.7175 129.0473 11.5994 -109.1661 10.505 -106.9429 132.2916 -105.9479 136.6042 15.8387 48.0286 -134.5363 167.7366 -14.8283 -79.5225 97.9126 47.4292 -73.7892 170.7703 169.2689 48.0505 -67.39 -71.5369 167.2447 51.8041 -15.7394 165.3301 160.3364 -18.5942 3.2762 179.8834 -173.0321 3.5751 173.4552 -9.1156 -68.0186 109.4106 49.6019 -132.9689 -18.0826 161.8584 103.1285 -76.9305 -141.6545 38.2865 1.3677 -178.5734 -179.6713 0.3876 179.214 -2.3664 0.2759 178.6955 179.2962 -0.7191 -0.7616 179.2231 -178.7678 3.8874 4.4257 -172.9191 -0.5621 179.0992 -178.982 0.6793 -179.5681 0.4767 0.4468 -179.5084 -179.7633 0.5807 0.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 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4.907928 2.541750 1.545984 2.949908 3.971042 0.000000 4.408036 4.953833 3.383246 4.234659 2.583509 2.933463 1.462516 3.820454 2.583136 0.000000 4.258707 6.021390 3.804741 3.687754 2.935311 2.575772 2.504139 4.398160 1.527815 1.435831 0.000000 4.598874 2.455654 3.560740 6.679339 2.408388 3.568918 1.375317 2.436286 4.274006 2.568799 3.803154 0.000000 4.349695 1.263283 3.819405 7.992387 2.466266 3.706531 2.348166 1.546824 4.826215 3.778944 4.782816 1.473134 0.000000 1.400905 4.500442 1.249373 6.815424 1.543098 2.550252 2.517224 2.516818 3.019721 3.241314 3.443414 3.370561 3.401421 0.000000 5.671561 5.554782 4.235215 3.745882 3.890343 4.344430 2.517809 4.955220 3.872560 1.421047 2.459181 3.111452 4.541777 4.412596 0.000000 5.431485 7.320642 4.878334 2.377214 4.336666 3.857899 3.786286 5.802256 2.535212 2.452323 1.406474 4.996376 6.106086 4.691486 2.808171 0.000000 6.493470 7.729257 5.496387 1.398369 5.217346 5.016029 4.302231 6.597100 3.848935 2.839879 2.457706 5.289290 6.596406 5.559560 2.431643 1.416014 0.000000 6.602214 6.951691 5.225577 2.495669 5.043663 5.220892 3.812022 6.244780 4.383760 2.470385 2.856164 4.507363 5.930226 5.449221 1.404786 2.458564 1.420665 0.000000 1.483946 6.405221 2.724137 8.364371 3.795288 4.255190 4.950927 4.389586 4.515875 5.488556 5.311231 5.753684 5.511692 2.438993 6.613879 6.314985 7.307789 7.445134 0.000000 8.843057 9.832162 7.642489 1.467321 7.631181 7.463822 6.588781 8.966603 6.250824 5.150914 4.910569 7.385816 8.790301 7.890765 4.296877 3.724880 2.455176 2.893645 9.512926 0.000000 2.514036 5.352115 4.018187 7.074738 2.193371 1.103151 3.475314 2.915655 2.185834 3.990863 3.512160 4.433623 4.274808 2.805314 5.410284 4.698928 5.951462 6.256346 3.892637 8.386878 0.000000 3.850516 4.757786 4.532929 6.370495 2.165836 1.107433 2.721161 2.820018 2.190402 3.157835 2.931651 3.543432 3.675472 3.492501 4.456314 4.124524 5.188304 5.333037 5.310700 7.573478 1.790142 0.000000 3.679516 2.876926 4.367749 8.349871 2.208790 2.651764 3.096653 1.106576 4.159336 4.359279 4.766372 3.093774 2.175306 3.370072 5.539081 6.143289 7.023291 6.771131 5.050103 9.409942 2.771289 2.498616 0.000000 2.828219 2.802387 3.341178 8.764250 2.250541 3.327826 3.307751 1.102602 4.630521 4.663451 5.184644 3.270200 2.197642 2.562015 5.787202 6.583322 7.412317 7.074453 3.894620 9.783329 3.320693 3.709219 1.776091 0.000000 2.850498 6.562760 3.439794 5.200266 2.883734 2.172388 3.507123 4.344234 1.109988 3.178856 2.156678 4.850059 5.319483 2.766394 4.403841 2.941683 4.242181 4.847102 3.741191 6.555292 2.432877 3.087182 4.673926 4.777334 0.000000 4.205916 6.902192 4.884107 4.927440 3.499220 2.186419 3.890031 4.793068 1.105891 3.403420 2.165012 5.157665 5.687463 4.065872 4.568090 2.699827 4.083731 4.859611 5.321806 6.340129 2.574113 2.478014 4.771947 5.479888 1.768159 0.000000 5.636846 2.821341 4.347431 6.711726 3.469411 4.536670 2.211699 3.475991 5.082316 2.977429 4.349589 1.092242 2.250595 4.351423 3.016109 5.355496 5.370801 4.359482 6.726799 7.216592 5.461270 4.403470 4.054740 4.269375 5.703556 5.915351 0.000000 6.113713 5.125096 4.450837 4.646034 4.236485 4.970203 2.735826 5.025580 4.754040 2.174988 3.450126 2.827967 4.289799 4.761167 1.095274 3.903330 3.423055 2.160141 7.026154 4.954198 6.027933 5.028136 5.675945 5.820218 5.273109 5.518101 2.397907 0.000000 5.756322 8.189521 5.535792 2.546495 4.979540 4.227159 4.680841 6.469247 2.746966 3.454758 2.180741 5.949053 6.953623 5.252974 3.903010 1.095308 2.160096 3.437369 6.564393 4.011417 4.887654 4.518743 6.718813 7.203105 2.993032 2.536625 6.381793 4.998172 0.000000 7.585436 7.557568 6.033088 2.791766 6.009923 6.280491 4.684360 7.122725 5.477100 3.454509 3.949488 5.174985 6.638618 6.381878 2.167683 3.457297 2.197906 1.093438 8.367918 2.595590 7.327415 6.352464 7.677220 7.943282 5.916680 5.934554 4.822998 2.480788 4.347018 0.000000 2.059356 7.080351 3.789889 9.081037 4.478096 4.674724 5.780790 4.953762 4.989747 6.327624 6.000767 6.597276 6.229872 3.318640 7.529591 6.976106 8.076269 8.328543 1.098871 10.300872 4.067340 5.693477 5.433649 4.391062 4.189848 5.633995 7.615721 7.996037 7.093308 9.290316 0.000000 2.133828 7.031580 2.704633 7.765933 4.170506 4.552467 5.104553 5.050470 4.438925 5.363467 5.074315 6.040178 6.052382 2.732883 6.374598 5.886860 6.816177 7.039076 1.102938 8.885500 4.338843 5.653141 5.767030 4.714298 3.512310 5.232852 6.940508 6.860795 6.081524 7.927226 1.817811 0.000000 2.132538 6.130547 2.710793 8.979651 4.127283 4.904157 5.174918 4.449762 5.310475 5.871733 5.939943 5.753574 5.392293 2.727598 6.893774 6.998448 7.866726 7.824392 1.102900 10.032552 4.628796 5.901779 5.227136 3.775386 4.631179 6.205164 6.671608 7.145224 7.368499 8.676600 1.817068 1.796148 0.000000 9.627622 10.881290 8.537624 2.048807 8.539903 8.254489 7.579414 9.917831 6.952800 6.125104 5.723099 8.431885 9.816660 8.761993 5.360313 4.425537 3.327174 3.964424 10.246843 1.099476 9.121919 8.369705 10.326573 10.727009 7.202326 6.917400 8.294490 6.049418 4.468856 3.689724 10.982136 9.564843 10.822929 0.000000 9.226401 9.630172 7.998530 2.134391 7.754379 7.615058 6.585914 8.977486 6.544839 5.205822 5.147905 7.231219 8.662355 8.196631 4.221829 4.096600 2.779498 2.877389 10.018069 1.106840 8.600183 7.577206 9.363529 9.864758 7.008102 6.625500 6.937579 4.749278 4.511568 2.388065 10.826317 9.482685 10.500748 1.804589 0.000000 8.786666 9.761930 7.356371 2.133510 7.677554 7.709620 6.594282 8.999515 6.535192 5.207767 5.143955 7.332027 8.751296 7.775591 4.230455 4.094585 2.780993 2.885403 9.336989 1.106805 8.637940 7.925291 9.559838 9.744739 6.727171 6.788159 7.120737 4.753542 4.509853 2.395266 10.189167 8.659734 9.765585 1.804532 1.810893 0.000000 0.5680262 0.2129929 0.1781783 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= 223 223 224 224 224 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= 11628 NPrTT= 59808 LenC2= 10324 LenP2D= 33634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.64D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.655983851616 -918.768301646361 -0.112317794746 -918.855673213591 -0.087371567230 -918.301970067095 0.553703146496 -918.959445463406 -0.657475396311 -919.003863356729 -0.044417893323 -919.006244461035 -0.002381104306 -919.006351642423 -0.000107181388 -919.006377582448 -0.000025940025 -919.006381451826 -0.000003869378 -919.006557271609 -0.000175819782 -919.006557649862 -0.000000378253 -919.006557598321 0.000000051541 -919.006557773733 -0.000000175412 -919.006557780747 -0.000000007014 -919.006557781413 -0.000000000665 -919.006557781534 -0.000000000121 -919.006557781544 -0.000000000010 -919.006557782 18 9.157008398126e+02 -5.238306335086e+03 1.857288373718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65791399e+00 1.35226881e+00 -2.82951429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 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 1 1 -0.006805895 0.000692778 -0.018752010 -0.057213183 -0.067074472 0.007443553 0.027168342 -0.008047508 0.065151813 0.009927522 0.006646201 -0.002581649 0.003184426 -0.008261343 0.000503418 -0.005020180 0.006282586 -0.010806218 0.001938057 0.022043841 -0.006006840 -0.007112387 0.006671621 -0.001126083 -0.002543226 0.012242538 -0.007500210 -0.005561454 -0.003722801 0.002008025 -0.000143044 0.004992538 -0.002390750 -0.016601143 -0.013845001 0.003135836 0.052554000 0.057274471 -0.004607436 -0.015743718 0.000333764 -0.054410922 -0.000192879 -0.007577663 0.002719779 -0.003244486 -0.006734145 0.004120238 -0.002609128 0.010614061 -0.008453845 0.001781786 -0.004232109 0.003637104 -0.004135795 0.004271622 -0.002500575 0.005607801 0.010576797 -0.006405490 0.002273479 -0.001981154 0.001671395 0.000431850 -0.001975504 0.002716279 0.002688454 -0.000920714 -0.001888153 0.000886429 -0.001728979 0.001380145 -0.001204359 -0.002244238 -0.001018927 -0.000177422 -0.000562506 0.002802823 0.006787102 -0.008809921 0.002011500 -0.000816945 -0.000846132 0.001069526 0.001832393 0.002954320 -0.001976958 0.004442629 -0.003054845 0.003262371 -0.002455589 0.005579066 0.003401028 0.002598757 0.004440616 0.004470588 -0.002571632 0.001265178 0.006086977 0.005533302 -0.004382573 0.004216172 0.003096613 -0.008352187 0.000335153 0.001419525 -0.002528206 0.008282344 0.067074472 0.015378694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.021902098958 -919.021927084317 -0.000024985359 -919.021927093231 -0.000000008914 -919.021927175614 -0.000000082382 -919.021927296214 -0.000000120600 -919.021927302953 -0.000000006738 -919.021927303195 -0.000000000242 -919.021927303262 -0.000000000067 -919.021927303259 0.000000000003 -919.021927303 9 9.146399993272e+02 -5.202350536616e+03 1.839937828945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.814409 -18.807236 -18.767509 -18.737677 -10.033663 -9.979802 -9.974868 -9.962005 -9.956443 -9.944282 -9.936251 -9.931242 -9.923140 -9.921232 -9.918975 -9.913685 -9.912171 -9.911108 -9.908323 -9.904731 -1.015182 -0.982900 -0.937253 -0.930609 -0.813643 -0.782078 -0.733173 -0.711700 -0.694781 -0.666901 -0.660980 -0.641930 -0.621999 -0.578967 -0.565896 -0.541317 -0.527109 -0.498162 -0.484157 -0.479136 -0.455860 -0.446699 -0.438367 -0.426790 -0.424882 -0.417115 -0.407946 -0.405746 -0.397721 -0.390771 -0.385189 -0.376119 -0.367991 -0.358936 -0.357862 -0.353352 -0.345950 -0.340860 -0.329423 -0.328634 -0.314914 -0.312526 -0.305463 -0.298997 -0.291757 -0.284289 -0.264970 -0.245377 -0.233168 -0.230829 -0.197355 -0.187662 -0.095064 -0.056022 -0.048503 -0.021679 0.015101 0.031969 0.038156 0.075523 0.081263 0.084498 0.090095 0.094249 0.100421 0.113028 0.126750 0.127174 0.129581 0.137712 0.144200 0.145231 0.150398 0.155059 0.158498 0.164005 0.169864 0.173944 0.178711 0.184443 0.186076 0.191478 0.200167 0.206428 0.214547 0.219633 0.221225 0.232384 0.236477 0.243407 0.248423 0.258196 0.268555 0.269477 0.279557 0.280010 0.287030 0.292420 0.297855 0.307176 0.312512 0.318612 0.329490 0.337577 0.341491 0.350584 0.355035 0.361754 0.368333 0.373200 0.382256 0.385944 0.393991 0.399364 0.402948 0.406364 0.422761 0.435883 0.442691 0.445491 0.452703 0.457108 0.475759 0.482614 0.489775 0.506108 0.506985 0.518290 0.533403 0.540314 0.554622 0.562540 0.566616 0.574935 0.589621 0.614621 0.624467 0.636370 0.655231 0.665238 0.689432 0.704134 0.719338 0.722199 0.746741 0.761282 0.779853 0.787072 0.803027 0.811132 0.827697 0.834540 0.845526 0.857237 0.863719 0.878812 0.899990 0.921876 0.934432 0.954406 0.964341 0.980109 0.996322 1.001898 1.016923 1.029436 1.035740 1.038853 1.049578 1.059647 1.076868 1.090157 1.105704 1.119073 1.141806 1.163648 1.177190 1.195913 1.207137 1.225906 1.269157 1.286711 1.303261 1.323632 1.375031 1.440844 1.447814 1.515037 1.682399 1.723936 1.752473 1.775602 22.288255 22.454130 22.476308 22.501006 22.501610 22.524656 22.565291 22.593284 22.627215 22.650225 22.679337 22.700424 22.715190 22.724913 22.762607 22.794453 41.516489 41.542832 41.553825 41.569219 29.115827 29.116369 29.116466 29.117285 15.955801 15.956625 15.956608 15.958243 15.958454 15.956181 15.952970 15.954267 15.952462 15.954058 15.954052 15.956386 15.956860 15.952791 15.954668 15.952631 2.485922 2.544335 2.822064 2.636873 1.462408 1.528369 1.471795 1.643972 1.612414 1.642464 1.588037 1.598915 1.671209 1.451853 1.577722 1.489119 1.686358 1.527757 1.405382 1.503150 1.477047 1.326814 1.263685 1.460818 1.175839 1.817423 1.396989 1.206359 1.431825 1.297578 1.326450 1.460817 1.415885 1.466014 1.412790 1.262452 1.503053 1.585910 1.823692 1.355546 1.396530 1.971602 1.735950 1.638550 1.855579 1.619654 2.287243 1.639661 1.570772 2.051855 1.664740 2.321754 1.732791 2.098268 1.614906 1.824309 1.742679 1.922078 1.818144 1.310163 1.263957 1.276427 1.297678 1.539603 1.240970 1.314404 1.478124 1.300582 1.353067 1.402355 1.377718 1.683701 1.720479 1.202344 1.186111 1.124079 1.307326 1.407962 1.528163 1.498076 1.418333 1.418032 1.783164 1.730343 1.681568 1.395323 1.287252 1.690438 1.456359 1.435209 1.519367 1.508036 1.412726 1.560187 1.536367 1.540751 1.707064 1.852879 1.837178 1.795952 1.715224 1.974373 1.502572 1.757287 1.691298 1.998138 2.050527 1.710529 1.953288 1.944346 1.856211 2.087429 1.777598 2.058096 2.081219 2.062639 2.121939 2.052043 1.834967 1.744862 2.030970 2.212740 2.143594 2.421397 2.237493 2.308279 2.251741 2.444258 2.116542 2.237707 2.136908 2.012615 2.161777 2.047786 2.154828 3.134508 2.315871 2.208424 2.221951 2.446883 2.294760 2.589870 2.263598 2.450414 2.451813 2.601520 2.703578 2.452970 2.620283 2.553335 2.457559 2.716150 2.774929 2.803917 2.701418 2.733894 2.790408 2.708217 2.689834 2.907418 2.904767 3.018043 2.957248 2.890811 2.891047 2.763130 2.689948 2.756390 2.579543 2.584883 2.699913 2.869326 2.717380 2.802973 2.717821 2.770289 2.801689 2.857821 3.126003 2.823145 2.918593 3.158653 3.131666 2.875546 2.854893 3.125184 3.032198 3.006446 5.114771 5.128915 5.415235 5.386586 57.410850 57.402709 57.406957 57.391293 57.391506 57.409439 57.403175 57.411968 57.406842 57.405130 57.385346 57.402854 57.392861 57.395194 57.401738 57.383985 105.847231 105.841721 105.841238 105.841552 9.146399993272D+02 PT3970.700S 2018-04-12T16:10:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 H H -0.266603 -0.165353 -0.173576 -0.251967 0.101615 -0.546144 0.408378 -0.639748 -0.580208 0.147206 0.364086 -0.561380 0.092280 0.169412 -0.358277 -0.548762 0.335116 -0.404823 -0.507338 -0.538665 0.248422 0.233945 0.261822 0.259431 0.239481 0.231480 0.276307 0.242722 0.266951 0.251216 0.232455 0.238736 0.241527 0.246677 0.226184 0.227395 0.00000 -9.97980 -9.97487 -9.96200 -9.95644 -9.94428 -9.93625 -9.93124 -9.92314 -9.92123 -9.91898 -9.91368 -9.91217 -9.91111 -9.90832 -9.90473 -1.01518 -0.98290 -0.93725 -0.93061 -0.81364 -0.78208 -0.73317 -0.71170 -0.69478 -0.66690 -0.66098 -0.64193 -0.62200 -0.57897 -0.56590 -0.54132 -0.52711 -0.49816 -0.48416 -0.47914 -0.45586 -0.44670 -0.43837 -0.42679 -0.42488 -0.41712 -0.40795 -0.40575 -0.39772 -0.39077 -0.38519 -0.37612 -0.36799 -0.35894 -0.35786 -0.35335 -0.34595 -0.34086 -0.32942 -0.32863 -0.31491 -0.31253 -0.30546 -0.29900 -0.29176 -0.28429 -0.26497 -0.24538 -0.23317 -0.23083 -0.19735 -0.18766 -0.09506 -0.05602 -0.04850 -0.02168 0.01510 0.03197 0.03816 0.07552 0.08126 0.08450 0.09009 0.09425 0.10042 0.11303 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85927 0.95039 0.89961 1.19562 1.04251 1.17511 0.40419 0.22868 0.38510 1.13254 0.85915 0.97829 0.85396 1.19987 1.14035 1.02508 0.34336 0.31007 0.37107 1.13254 0.85911 0.97814 0.85485 1.07117 1.23782 1.06553 0.37330 0.42133 0.21225 1.13233 0.85936 0.94617 0.90034 0.97620 1.20782 1.24462 0.17049 0.39887 0.42234 1.17431 0.81377 0.71620 0.64241 0.87051 0.86863 0.86270 -0.03210 -0.00849 0.00621 1.17428 0.81416 0.72037 0.67615 0.88416 0.91201 0.86528 0.14485 0.19851 0.14052 1.17446 0.81365 0.75996 0.43278 0.90985 0.91075 0.73570 -0.14378 -0.16369 0.17370 1.17426 0.81404 0.72195 0.70007 0.88904 0.86126 0.92865 0.15319 0.12956 0.24572 1.17423 0.81414 0.71988 0.68014 0.87377 0.89662 0.91353 0.13458 0.16290 0.20764 1.17427 0.81377 0.74621 0.47900 0.90312 0.88377 0.84459 -0.06379 -0.02018 0.08377 1.17441 0.81375 0.75535 0.42897 0.91692 0.85465 0.79965 -0.11517 -0.07538 0.09027 1.17436 0.81397 0.74778 0.58910 0.89945 0.93142 0.79390 0.17547 0.15981 0.23824 1.17467 0.81388 0.79298 0.33602 0.88731 0.85533 0.71348 0.09572 0.06010 0.15579 1.17467 0.81376 0.80220 0.28522 0.73639 0.80243 0.88475 0.16418 0.07403 0.07592 1.17438 0.81393 0.75170 0.57493 0.91547 0.88269 0.81118 0.05161 0.18656 0.19318 1.17429 0.81399 0.74342 0.58824 0.91481 0.89131 0.83929 0.09989 0.23433 0.24463 1.17448 0.81396 0.77798 0.32303 0.77702 0.89651 0.84933 -0.05022 0.00797 0.10371 1.17430 0.81408 0.74368 0.55027 0.92855 0.87322 0.84070 0.09105 0.13733 0.23068 1.17437 0.81432 0.75154 0.67482 0.95555 0.82414 0.84935 0.19316 0.13911 0.12904 1.17435 0.81431 0.74887 0.68910 0.82290 0.90560 0.90662 0.14437 0.16901 0.16059 0.51136 0.24179 0.51211 0.25871 0.50668 0.23294 0.50865 0.23244 0.50958 0.24699 0.51222 0.25454 0.51159 0.22299 0.51624 0.24529 0.51156 0.22881 0.51499 0.23873 0.51296 0.25303 0.50985 0.24773 0.50956 0.24516 0.51259 0.23881 0.51155 0.26368 0.51139 0.26241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 H H -0.272897 -0.213744 -0.206038 -0.258543 0.085855 -0.530276 0.396622 -0.617741 -0.577437 0.155467 0.356575 -0.523495 0.114729 0.186450 -0.355623 -0.544206 0.326229 -0.383857 -0.505403 -0.535730 0.246853 0.229174 0.260380 0.258907 0.243423 0.233241 0.265421 0.238473 0.259633 0.246278 0.234017 0.242419 0.245278 0.248594 0.224768 0.226201 0.00000 1.80700323e+00 1.48144301e+00 -3.67028555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5929 3.7655 -0.9329 6.0120 -105.3932 -118.0102 -116.9511 -27.1692 7.9886 -1.0287 8.0582 -4.5587 -3.4996 -27.1692 7.9886 -1.0287 162.4148 69.4594 -16.2197 33.9598 51.7113 43.8938 0.8831 -0.6301 15.6817 -23.4136 -4793.2916 -1845.5194 -699.3804 -452.6054 136.2266 -297.7167 26.4638 -7.3971 -7.2450 -1373.8341 -1004.4799 -393.5302 35.0732 -44.0620 -1.3908 0 -919.0219273 6.504E-9 1.331E-5 5.9911114,-3.3892758,-2.6018356,-20.1996374,5.9393482,-0.7648467 C01 [X(C16H16O4)] 1.8070032 1.481443 -0.3670286 @ 0.000027480 -0.000046484 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-0.000001419 0.000002666 0.000005620 0.000000454 -0.000006781 -0.000004731 0.000001351 0.000002385 0.000000894 0.000002770 0.000001431 -0.000005832 0.000002608 0.000003357 -0.000008500 0.000004757 0.000005167 -0.000004887 0.000003250 -0.000002933 -0.000004267 0.000000207 -0.000001210 -0.000002471 0.000003060 0.000002757 -0.000003154 256.16879999999986 AuxInfo=1/0/N:20,19,18,15,9,6,16,12,8,11,13,17,10,7,14,5,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:36OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s10;s11;s4s16;s15s17;s1;s4;s6;s6;s8;s8;s9;s9;s12;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290149 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,15,9,6,16,12,8,11,13,17,10,7,14,5,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:36OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s10;s11;s4s16;s15s17;s1;s4;s6;s6;s8;s8;s9;s9;s12;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23292.inp" -scrdir="/scratch/" chk=000290149-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 000290149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 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 1 1 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 1.0078250 1.0078250 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 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| 0.000111 0.000021 0.009368 0.002821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643361e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.7507563330 232 544 232 72 72 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,15,9,6,16,12,8,11,13,17,10,7,14,5,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:36OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s10;s11;s4s16;s15s17;s1;s4;s6;s6;s8;s8;s9;s9;s12;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347571 0.000000 2.324688 4.822585 0.000000 7.650605 9.121040 6.719639 0.000000 2.421227 3.688570 2.501298 6.548847 0.000000 2.826427 4.883810 3.639166 6.211637 1.552108 0.000000 3.746946 3.564505 2.860816 5.696245 1.538081 2.506946 0.000000 3.097000 2.495398 3.369526 7.960289 1.561573 2.630887 2.441241 0.000000 3.361692 6.072400 3.795624 4.907928 2.541750 1.545984 2.949908 3.971042 0.000000 4.408036 4.953833 3.383246 4.234659 2.583508 2.933463 1.462516 3.820453 2.583136 0.000000 4.258707 6.021390 3.804741 3.687755 2.935310 2.575772 2.504140 4.398159 1.527815 1.435831 0.000000 4.598874 2.455654 3.560740 6.679339 2.408388 3.568918 1.375316 2.436286 4.274006 2.568799 3.803154 0.000000 4.349696 1.263283 3.819405 7.992387 2.466267 3.706532 2.348166 1.546824 4.826216 3.778944 4.782816 1.473134 0.000000 1.400905 4.500442 1.249374 6.815424 1.543098 2.550252 2.517224 2.516819 3.019721 3.241314 3.443414 3.370561 3.401422 0.000000 5.671561 5.554782 4.235215 3.745882 3.890343 4.344431 2.517810 4.955220 3.872561 1.421048 2.459181 3.111452 4.541778 4.412596 0.000000 5.431486 7.320642 4.878335 2.377214 4.336666 3.857900 3.786286 5.802257 2.535212 2.452324 1.406474 4.996377 6.106087 4.691487 2.808171 0.000000 6.493470 7.729257 5.496388 1.398370 5.217346 5.016029 4.302231 6.597100 3.848935 2.839879 2.457706 5.289290 6.596406 5.559560 2.431643 1.416014 0.000000 6.602215 6.951691 5.225577 2.495670 5.043663 5.220893 3.812022 6.244780 4.383760 2.470385 2.856165 4.507363 5.930226 5.449221 1.404785 2.458564 1.420665 0.000000 1.483945 6.405221 2.724137 8.364371 3.795287 4.255190 4.950927 4.389586 4.515875 5.488555 5.311230 5.753684 5.511692 2.438993 6.613879 6.314985 7.307788 7.445134 0.000000 8.843056 9.832162 7.642489 1.467322 7.631181 7.463822 6.588781 8.966603 6.250825 5.150914 4.910569 7.385816 8.790301 7.890765 4.296877 3.724880 2.455176 2.893644 9.512925 0.000000 2.514036 5.352115 4.018187 7.074738 2.193371 1.103150 3.475314 2.915655 2.185834 3.990863 3.512159 4.433623 4.274808 2.805314 5.410284 4.698928 5.951462 6.256346 3.892636 8.386878 0.000000 3.850516 4.757786 4.532929 6.370495 2.165836 1.107433 2.721161 2.820017 2.190402 3.157834 2.931651 3.543433 3.675472 3.492501 4.456314 4.124524 5.188304 5.333037 5.310699 7.573478 1.790142 0.000000 3.679516 2.876926 4.367750 8.349871 2.208790 2.651764 3.096653 1.106576 4.159337 4.359279 4.766372 3.093774 2.175306 3.370072 5.539082 6.143290 7.023291 6.771131 5.050103 9.409942 2.771289 2.498616 0.000000 2.828220 2.802388 3.341178 8.764251 2.250541 3.327826 3.307751 1.102603 4.630522 4.663451 5.184644 3.270201 2.197642 2.562015 5.787202 6.583323 7.412317 7.074453 3.894620 9.783329 3.320694 3.709219 1.776091 0.000000 2.850498 6.562760 3.439794 5.200267 2.883734 2.172388 3.507123 4.344234 1.109988 3.178856 2.156678 4.850059 5.319483 2.766394 4.403841 2.941683 4.242182 4.847103 3.741190 6.555292 2.432876 3.087182 4.673926 4.777334 0.000000 4.205916 6.902192 4.884107 4.927439 3.499220 2.186419 3.890031 4.793068 1.105890 3.403419 2.165012 5.157665 5.687463 4.065872 4.568091 2.699826 4.083731 4.859611 5.321805 6.340129 2.574113 2.478014 4.771948 5.479888 1.768159 0.000000 5.636846 2.821341 4.347431 6.711726 3.469411 4.536670 2.211699 3.475991 5.082316 2.977429 4.349589 1.092242 2.250595 4.351424 3.016109 5.355496 5.370800 4.359482 6.726799 7.216591 5.461270 4.403470 4.054741 4.269376 5.703556 5.915351 0.000000 6.113713 5.125096 4.450837 4.646034 4.236485 4.970203 2.735827 5.025579 4.754041 2.174988 3.450126 2.827967 4.289799 4.761167 1.095274 3.903330 3.423055 2.160141 7.026154 4.954197 6.027933 5.028136 5.675945 5.820218 5.273109 5.518101 2.397907 0.000000 5.756321 8.189521 5.535791 2.546496 4.979540 4.227159 4.680841 6.469247 2.746966 3.454758 2.180741 5.949052 6.953623 5.252973 3.903010 1.095308 2.160096 3.437369 6.564392 4.011418 4.887653 4.518743 6.718813 7.203105 2.993032 2.536624 6.381793 4.998172 0.000000 7.585435 7.557567 6.033088 2.791766 6.009922 6.280491 4.684360 7.122724 5.477099 3.454509 3.949488 5.174985 6.638618 6.381878 2.167682 3.457297 2.197906 1.093438 8.367917 2.595590 7.327414 6.352464 7.677220 7.943282 5.916680 5.934553 4.822997 2.480787 4.347018 0.000000 2.059356 7.080350 3.789889 9.081036 4.478095 4.674723 5.780789 4.953762 4.989747 6.327624 6.000766 6.597276 6.229872 3.318639 7.529590 6.976106 8.076269 8.328543 1.098870 10.300872 4.067339 5.693476 5.433648 4.391061 4.189847 5.633995 7.615721 7.996036 7.093307 9.290315 0.000000 2.133828 7.031579 2.704633 7.765933 4.170506 4.552467 5.104553 5.050471 4.438925 5.363467 5.074315 6.040178 6.052382 2.732882 6.374598 5.886860 6.816178 7.039076 1.102937 8.885500 4.338843 5.653141 5.767030 4.714298 3.512310 5.232852 6.940508 6.860795 6.081524 7.927226 1.817810 0.000000 2.132537 6.130546 2.710793 8.979650 4.127282 4.904157 5.174917 4.449762 5.310475 5.871732 5.939943 5.753574 5.392292 2.727597 6.893774 6.998449 7.866726 7.824392 1.102901 10.032552 4.628796 5.901778 5.227135 3.775385 4.631179 6.205164 6.671608 7.145224 7.368499 8.676600 1.817067 1.796148 0.000000 9.627622 10.881290 8.537624 2.048807 8.539903 8.254489 7.579415 9.917831 6.952800 6.125104 5.723100 8.431885 9.816660 8.761994 5.360313 4.425537 3.327175 3.964425 10.246843 1.099477 9.121919 8.369705 10.326573 10.727010 7.202326 6.917399 8.294490 6.049418 4.468856 3.689725 10.982135 9.564843 10.822929 0.000000 9.226400 9.630172 7.998530 2.134391 7.754379 7.615058 6.585914 8.977486 6.544839 5.205822 5.147905 7.231219 8.662355 8.196631 4.221828 4.096600 2.779498 2.877389 10.018068 1.106840 8.600183 7.577206 9.363530 9.864758 7.008102 6.625500 6.937578 4.749278 4.511568 2.388065 10.826316 9.482685 10.500748 1.804590 0.000000 8.786666 9.761929 7.356371 2.133510 7.677554 7.709621 6.594283 8.999515 6.535193 5.207768 5.143955 7.332027 8.751296 7.775591 4.230455 4.094585 2.780993 2.885403 9.336989 1.106805 8.637939 7.925291 9.559838 9.744739 6.727171 6.788159 7.120737 4.753542 4.509853 2.395267 10.189166 8.659734 9.765585 1.804532 1.810893 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,15,9,6,16,12,8,11,13,17,10,7,14,5,2,3,4,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:36OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s10;s11;s4s16;s15s17;s1;s4;s6;s6;s8;s8;s9;s9;s12;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5680261 0.2129929 0.1781783 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= 11628 NPrTT= 59808 LenC2= 10324 LenP2D= 33634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.64D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.674342624101 -918.771152003276 -0.096809379175 -918.819384186992 -0.048232183716 -918.416532631086 0.402851555907 -918.995321493429 -0.578788862344 -919.014554815207 -0.019233321777 -919.021193429714 -0.006638614507 -919.021685146930 -0.000491717216 -919.021725462979 -0.000040316049 -919.021734410817 -0.000008947838 -919.021934868488 -0.000200457672 -919.021935012892 -0.000000144403 -919.021935237853 -0.000000224962 -919.021935346999 -0.000000109146 -919.021935399899 -0.000000052900 -919.021935400729 -0.000000000830 -919.021935400877 -0.000000000147 -919.021935400948 -0.000000000071 -919.021935400926 0.000000000022 -919.021935401 19 9.146399780182e+02 -5.202350448972e+03 1.839937779219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 8.80D+02 2.58D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.20D+02 2.45D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.11D+00 9.04D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.52D-04 2.50D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.12D-07 2.38D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.36D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.19D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.966 -30.862 184.541 -11.577 -20.219 126.792 554.390 -129.173 382.671 -21.117 -72.473 239.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3078S 2018-04-12T16:23:44.000+02:00 -18.81441 -18.80723 -18.76751 -18.73768 -10.03366 -9.97980 -9.97487 -9.96200 -9.95644 -9.94428 -9.93625 -9.93124 -9.92314 -9.92123 -9.91898 -9.91368 -9.91217 -9.91111 -9.90832 -9.90473 -1.01518 -0.98290 -0.93725 -0.93061 -0.81364 -0.78208 -0.73317 -0.71170 -0.69478 -0.66690 -0.66098 -0.64193 -0.62200 -0.57897 -0.56590 -0.54132 -0.52711 -0.49816 -0.48416 -0.47914 -0.45586 -0.44670 -0.43837 -0.42679 -0.42488 -0.41712 -0.40795 -0.40575 -0.39772 -0.39077 -0.38519 -0.37612 -0.36799 -0.35894 -0.35786 -0.35335 -0.34595 -0.34086 -0.32942 -0.32863 -0.31491 -0.31253 -0.30546 -0.29900 -0.29176 -0.28429 -0.26497 -0.24538 -0.23317 -0.23083 -0.19736 -0.18766 -0.09506 -0.05602 -0.04850 -0.02168 0.01510 0.03197 0.03816 0.07552 0.08126 0.08450 0.09009 0.09425 0.10042 0.11303 0.12675 0.12717 0.12958 0.13771 0.14420 0.14523 0.15040 0.15506 0.15850 0.16401 0.16987 0.17394 0.17871 0.18444 0.18608 0.19148 0.20017 0.20643 0.21455 0.21963 0.22123 0.23238 0.23648 0.24341 0.24842 0.25820 0.26856 0.26947 0.27956 0.28001 0.28703 0.29242 0.29785 0.30717 0.31251 0.31862 0.32949 0.33757 0.34149 0.35058 0.35504 0.36176 0.36833 0.37320 0.38226 0.38594 0.39399 0.39937 0.40295 0.40636 0.42276 0.43589 0.44269 0.44550 0.45270 0.45711 0.47576 0.48261 0.48978 0.50611 0.50699 0.51829 0.53341 0.54031 0.55462 0.56254 0.56661 0.57494 0.58962 0.61462 0.62447 0.63637 0.65523 0.66524 0.68943 0.70414 0.71935 0.72220 0.74675 0.76128 0.77985 0.78707 0.80302 0.81113 0.82769 0.83454 0.84552 0.85724 0.86372 0.87881 0.89999 0.92187 0.93443 0.95441 0.96434 0.98011 0.99632 1.00190 1.01693 1.02944 1.03574 1.03886 1.04958 1.05965 1.07687 1.09016 1.10570 1.11907 1.14180 1.16365 1.17719 1.19592 1.20714 1.22591 1.26916 1.28671 1.30326 1.32363 1.37503 1.44085 1.44782 1.51504 1.68240 1.72394 1.75247 1.77560 22.28825 22.45413 22.47631 22.50101 22.50161 22.52465 22.56529 22.59328 22.62721 22.65022 22.67934 22.70042 22.71519 22.72491 22.76261 22.79445 41.51649 41.54283 41.55383 41.56922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 H H -0.272902 -0.213741 -0.206043 -0.258540 0.085889 -0.530275 0.396626 -0.617789 -0.577445 0.155415 0.356616 -0.523482 0.114728 0.186474 -0.355602 -0.544206 0.326205 -0.383877 -0.505399 -0.535743 0.246845 0.229173 0.260388 0.258914 0.243420 0.233240 0.265416 0.238476 0.259641 0.246293 0.234015 0.242417 0.245279 0.248595 0.224774 0.226205 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 O O O O C C C C C C C C C C C C C C C C -0.272902 -0.213741 -0.206043 -0.258540 0.085889 -0.054258 0.396626 -0.098486 -0.100785 0.155415 0.356616 -0.258067 0.114728 0.186474 -0.117126 -0.284566 0.326205 -0.137584 0.216313 0.163831 0.00000 1.78813204e+00 -1.49577205e+00 3.99965647e-01 2.89966374e+02 -3.08619889e+01 1.84540867e+02 -1.15767660e+01 -2.02190347e+01 1.26791612e+02 -9.5754 0.0003 0.0004 0.0005 3.3866 5.8726 24.7205 37.0265 55.2327 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 24.4966 36.9689 55.1869 82.1958 93.6212 111.3274 121.7978 138.8093 159.0075 179.2351 216.3863 224.6911 235.6815 256.2224 265.6908 301.4727 312.5605 332.2947 342.6660 408.3309 425.0229 437.2367 488.7731 508.0199 520.6623 544.0019 564.5125 579.0809 606.9350 636.8051 680.1411 707.1174 734.3622 744.0391 751.9087 806.7475 817.0038 841.3245 859.4660 874.0878 885.4754 898.3579 911.4505 927.1331 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