Gaussian 09 GINC-KIMIK2033 CBGUSER 000289898 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1848999999998 0 1 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22801.inp" -scrdir="/scratch/" chk=000289898.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 000289898 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 16 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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 R40 R41 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 17 18 36 19 22 10 11 15 24 11 12 25 26 13 14 14 27 28 29 30 16 31 32 17 33 34 35 19 20 21 23 37 22 38 23 39 1.2158 1.2354 1.2205 1.22 1.387 1.3023 1.3794 1.0509 1.4538 1.4682 1.4864 1.5382 1.5142 1.0998 1.479 1.297 1.0894 1.0881 1.4797 1.4795 1.532 1.089 1.0895 1.0896 1.0893 1.5336 1.1116 1.1088 1.5039 1.1131 1.1132 1.101 1.4362 1.4358 1.4132 1.3687 1.0964 1.3864 1.106 1.4269 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 5 5 18 1 1 2 3 3 4 10 10 11 11 15 9 11 9 9 10 10 25 10 10 12 12 14 14 27 12 12 13 13 29 9 9 9 16 16 31 15 15 15 17 17 33 5 5 16 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 11 11 11 11 11 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 36 36 2 19 19 4 22 22 15 24 15 24 24 12 12 25 26 25 26 26 13 14 27 28 27 28 28 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 16 35 35 19 20 20 18 21 21 23 37 37 22 38 38 21 23 23 22 39 39 118.3129 118.6268 121.6056 119.7614 123.3201 118.7171 117.9628 124.968 117.4656 117.5664 119.6237 117.6152 120.5476 117.2313 113.0628 148.8962 148.6129 119.4007 120.2863 119.7047 119.386 110.6186 148.8153 148.8263 119.8726 119.7595 119.5683 119.5425 110.7082 119.749 119.8268 119.5917 119.6241 110.6741 112.1399 108.7931 110.7703 109.201 110.4756 105.2014 111.7097 109.9512 110.1432 108.6571 111.0327 105.128 117.5415 126.9263 115.532 120.1065 121.6742 118.2191 123.3864 116.9214 119.6922 121.2243 118.279 120.4968 120.3427 119.2677 120.3896 120.2871 119.1456 120.5673 119.9544 121.5301 118.5156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 5 5 36 36 1 1 2 2 3 3 4 4 15 24 15 15 24 24 10 10 10 11 11 11 24 24 24 12 12 9 9 11 11 10 10 10 10 27 27 28 28 9 9 9 31 31 31 32 32 32 15 15 33 33 34 34 6 6 20 20 6 6 19 19 7 7 18 18 18 18 37 37 19 19 38 38 8 8 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 17 17 18 18 18 18 19 19 19 19 22 22 22 22 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 12 12 12 12 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 18 36 16 35 19 20 19 20 18 21 18 21 21 23 21 23 12 12 25 26 25 26 16 31 32 16 31 32 16 31 32 25 26 13 14 13 14 27 28 29 30 29 30 29 30 17 33 34 17 33 34 17 33 34 5 35 5 35 5 35 7 21 7 21 23 37 23 37 22 38 22 38 22 39 22 39 8 23 8 23 20 39 20 39 -179.3154 1.5916 179.3785 -0.8 -179.634 0.5239 -0.5239 179.6341 179.9005 -0.0833 -0.1024 179.9138 -179.9998 0.0167 -0.0053 -179.9887 70.1325 -73.5786 -142.8812 -0.0191 1.7344 144.5964 167.2664 -71.8355 43.3337 98.4883 -140.6136 -25.4443 -47.483 73.415 -171.4157 71.6963 -70.1691 -0.0729 179.4651 179.6722 -0.7899 -71.7566 71.198 -71.1268 71.6616 142.108 -0.0756 0.0293 -142.1544 -61.3233 177.9569 62.5604 178.0144 57.2945 -58.1019 62.7737 -57.9462 -173.3427 144.254 -35.5879 -94.2746 85.8835 20.8726 -158.9693 0.2342 -179.7824 -179.9184 0.065 179.7873 -0.2578 -0.0576 179.8973 179.9645 -0.0328 -0.02 179.9828 0.0045 -179.9999 -179.9494 0.0462 179.9821 -0.0346 -0.0207 179.9626 -179.9737 0.0306 0.0429 -179.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11039 LenP2D= 34443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00273 0.00414 0.00790 0.01109 0.01341 0.01463 0.01532 0.01626 0.01678 0.01740 0.01768 0.01854 0.01924 0.01931 0.01979 0.02037 0.02085 0.02122 0.02202 0.02233 0.02515 0.02965 0.03422 0.03438 0.03453 0.03531 0.03621 0.04115 0.04581 0.04871 0.05333 0.08277 0.08762 0.09069 0.09284 0.09622 0.09850 0.10028 0.10299 0.11303 0.11603 0.12129 0.12249 0.12293 0.12873 0.15730 0.15926 0.16000 0.16001 0.16008 0.16096 0.16202 0.21625 0.21870 0.22012 0.22346 0.22590 0.22775 0.23602 0.24561 0.24877 0.24971 0.24981 0.25001 0.25018 0.25045 0.25107 0.26149 0.27360 0.27977 0.29049 0.29657 0.30894 0.31270 0.31777 0.32123 0.32335 0.32468 0.32644 0.32800 0.33183 0.33547 0.33617 0.33703 0.33838 0.34075 0.34282 0.34867 0.34877 0.34892 0.34916 0.35007 0.35297 0.36304 0.37011 0.39130 0.39742 0.40898 0.43069 0.46642 0.48542 0.49793 0.49988 0.64153 0.67702 0.68624 0.86293 0.90442 0.95188 0.96867 RFO step: Lambda=-1.20541919D-07. 1 2 3 0.00178872 0.00000118 0.00000000 0.00000039 0.00000014 0.00000014 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 R40 R41 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 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 2.43121 2.48739 2.44658 2.44247 2.64053 2.47936 2.59879 1.96807 2.76340 2.78449 2.82857 2.97492 2.88732 2.07894 2.83089 2.50924 2.07225 2.07525 2.83006 2.82797 2.96704 2.07172 2.07160 2.07139 2.07152 2.94301 2.09286 2.09414 2.84109 2.09782 2.08788 2.09617 2.73267 2.71235 2.66868 2.62910 2.06219 2.64322 2.06537 2.69147 2.06562 2.02786 2.09095 2.16796 2.02423 2.13061 2.08523 2.06735 2.16683 2.05224 2.06412 2.11561 2.03695 2.10415 2.00791 1.98916 2.58680 2.58925 2.06123 2.05462 2.08310 2.06913 1.98823 2.59129 2.58785 2.07818 2.07631 2.05364 2.05482 1.99043 2.07550 2.07702 2.05568 2.05451 1.99028 1.97160 1.91141 1.91120 1.88752 1.92143 1.85702 1.96823 1.89029 1.92861 1.89932 1.90025 1.87464 2.10527 2.13311 2.04480 2.12795 2.10424 2.05099 2.13241 2.03649 2.11428 2.11651 2.04653 2.12014 2.07847 2.09363 2.11109 2.07997 2.08472 2.11849 2.08763 2.11987 2.07569 -3.12801 0.02376 -3.13778 -0.00023 -3.13122 0.01177 0.00101 -3.13918 3.13920 -0.00183 -0.00152 3.14064 -3.14095 0.00042 0.00087 -3.14095 1.22087 -1.34112 -2.46263 0.03505 0.02989 2.52757 2.76943 -1.40885 0.62123 1.56178 -2.61650 -0.58642 -0.93719 1.16772 -3.08539 1.29857 -1.26134 0.02734 -3.12914 3.13605 -0.02042 -1.29443 1.27454 -1.27267 1.29228 2.49132 -0.00141 0.00097 -2.49176 -1.10673 3.07345 1.02450 3.05799 0.95498 -1.09397 1.03579 -1.06722 -3.11617 2.18741 -0.95034 -1.99795 1.14749 0.04029 -3.09746 0.00286 -3.13932 -3.14009 0.00092 3.13950 -0.00168 -0.00076 3.14125 3.14062 -0.00101 -0.00042 3.14114 0.00010 -3.14100 3.14126 0.00016 3.14109 -0.00028 -0.00047 3.14135 -3.14093 0.00019 0.00044 3.14155 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00002 -0.00005 0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00010 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00127 0.00148 0.00089 0.00089 0.00121 0.00037 -0.00021 -0.00105 -0.00059 -0.00053 0.00044 0.00054 -0.00010 -0.00005 -0.00005 0.00000 -0.00025 -0.00019 -0.00030 -0.00041 -0.00035 -0.00045 -0.00051 -0.00045 -0.00055 -0.00095 -0.00064 -0.00107 -0.00076 -0.00089 -0.00058 0.00009 0.00000 0.00017 0.00008 0.00000 0.00006 -0.00008 -0.00002 -0.00013 -0.00008 -0.00004 0.00001 0.00004 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00006 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00008 0.00001 -0.00009 0.00010 -0.00007 -0.00017 -0.00005 -0.00004 -0.00012 -0.00001 -0.00007 -0.00007 -0.00002 -0.00003 -0.00006 -0.00003 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 0.00014 0.00002 -0.00001 -0.00012 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00008 -0.00006 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00025 -0.00014 0.00005 0.00009 -0.00015 0.00008 0.00007 -0.00009 0.00005 0.00003 -0.00031 0.00019 -0.00004 0.00000 0.00010 -0.00004 0.00001 -0.00004 0.00008 -0.00001 0.00008 -0.00007 0.00009 -0.00007 0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00011 0.00017 -0.00002 0.00002 -0.00013 0.00009 -0.00012 -0.00008 -0.00006 0.00009 0.00008 0.00012 -0.00012 0.00007 0.00005 0.00000 -0.00006 0.00005 0.00008 0.00002 -0.00009 0.00000 0.00004 -0.00003 0.00005 0.00001 -0.00006 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00014 -0.00036 0.00052 0.00012 -0.00012 -0.00018 0.00009 0.00003 0.00027 0.00036 -0.00018 -0.00008 0.00000 0.00004 -0.00018 -0.00014 -0.00101 -0.00103 -0.00037 -0.00043 -0.00023 -0.00029 0.00128 0.00135 0.00154 0.00143 0.00149 0.00169 0.00133 0.00140 0.00159 0.00097 0.00099 0.00130 0.00037 -0.00027 -0.00120 -0.00062 -0.00059 0.00052 0.00058 -0.00013 -0.00004 -0.00003 0.00006 -0.00026 -0.00023 -0.00029 -0.00041 -0.00038 -0.00044 -0.00046 -0.00043 -0.00049 -0.00139 -0.00101 -0.00152 -0.00114 -0.00129 -0.00091 0.00012 0.00002 0.00018 0.00008 -0.00002 0.00004 -0.00008 -0.00002 -0.00014 -0.00008 -0.00004 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00006 -0.00004 -0.00003 0.00000 0.00002 2.43118 2.48734 2.44653 2.44243 2.64045 2.47937 2.59870 1.96817 2.76333 2.78432 2.82851 2.97487 2.88720 2.07893 2.83082 2.50916 2.07224 2.07523 2.82999 2.82794 2.96694 2.07170 2.07157 2.07137 2.07150 2.94315 2.09289 2.09413 2.84096 2.09781 2.08788 2.09612 2.73271 2.71233 2.66877 2.62903 2.06222 2.64324 2.06536 2.69149 2.06563 2.02760 2.09081 2.16802 2.02432 2.13045 2.08532 2.06741 2.16675 2.05229 2.06415 2.11531 2.03714 2.10411 2.00791 1.98927 2.58677 2.58926 2.06119 2.05471 2.08308 2.06921 1.98816 2.59138 2.58778 2.07822 2.07632 2.05360 2.05486 1.99039 2.07553 2.07704 2.05567 2.05448 1.99026 1.97149 1.91158 1.91118 1.88754 1.92130 1.85711 1.96811 1.89020 1.92855 1.89940 1.90032 1.87476 2.10515 2.13318 2.04485 2.12796 2.10419 2.05104 2.13249 2.03651 2.11419 2.11651 2.04657 2.12011 2.07852 2.09364 2.11103 2.08001 2.08473 2.11845 2.08766 2.11985 2.07567 -3.12815 0.02340 -3.13726 -0.00011 -3.13133 0.01159 0.00110 -3.13916 3.13947 -0.00147 -0.00169 3.14055 -3.14095 0.00046 0.00068 -3.14109 1.21986 -1.34215 -2.46300 0.03462 0.02966 2.52728 2.77071 -1.40750 0.62277 1.56321 -2.61501 -0.58473 -0.93585 1.16912 -3.08379 1.29954 -1.26035 0.02864 -3.12877 3.13578 -0.02162 -1.29505 1.27395 -1.27215 1.29286 2.49119 -0.00145 0.00094 -2.49171 -1.10699 3.07322 1.02421 3.05758 0.95460 -1.09441 1.03532 -1.06766 -3.11666 2.18602 -0.95135 -1.99947 1.14635 0.03900 -3.09837 0.00298 -3.13930 -3.13991 0.00101 3.13948 -0.00164 -0.00084 3.14123 3.14048 -0.00109 -0.00046 3.14115 0.00014 -3.14097 3.14124 0.00012 3.14113 -0.00028 -0.00048 3.14130 -3.14096 0.00016 0.00044 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.005156 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943311e-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 R40 R41 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 17 18 36 19 22 10 11 15 24 11 12 25 26 13 14 14 27 28 29 30 16 31 32 17 33 34 35 19 20 21 23 37 22 38 23 39 1.2865 1.3163 1.2947 1.2925 1.3973 1.312 1.3752 1.0415 1.4623 1.4735 1.4968 1.5743 1.5279 1.1001 1.498 1.3278 1.0966 1.0982 1.4976 1.4965 1.5701 1.0963 1.0962 1.0961 1.0962 1.5574 1.1075 1.1082 1.5034 1.1101 1.1049 1.1092 1.4461 1.4353 1.4122 1.3913 1.0913 1.3987 1.0929 1.4243 1.0931 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 18 1 1 2 3 3 4 10 10 11 11 15 9 11 9 9 10 10 25 10 10 12 12 14 14 27 12 12 13 13 29 9 9 9 16 16 31 15 15 15 17 17 33 5 5 16 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 11 11 11 11 11 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 36 36 2 19 19 4 22 22 15 24 15 24 24 12 12 25 26 25 26 26 13 14 27 28 27 28 28 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 16 35 35 19 20 20 18 21 21 23 37 37 22 38 38 21 23 23 22 39 39 116.1877 119.8025 124.2151 115.98 122.0747 119.4751 118.4502 124.1504 117.5844 118.2652 121.2157 116.7085 120.5589 115.0447 113.9707 148.213 148.353 118.0999 117.7212 119.3526 118.5524 113.9169 148.47 148.2731 119.0708 118.9635 117.665 117.7328 114.0433 118.9173 119.0043 117.7815 117.7145 114.0347 112.9646 109.5159 109.5036 108.1472 110.0896 106.3992 112.7715 108.3055 110.5009 108.8228 108.8761 107.409 120.6231 122.2184 117.1582 121.9228 120.5643 117.5129 122.1781 116.6825 121.1394 121.2672 117.2577 121.4751 119.0875 119.9562 120.9563 119.1737 119.4457 121.3806 119.6125 121.4595 118.9281 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 17 17 6 6 5 5 36 36 1 1 2 2 3 3 4 4 15 24 15 15 24 24 10 10 10 11 11 11 24 24 24 12 12 9 9 11 11 10 10 10 10 27 27 28 28 9 9 9 31 31 31 32 32 32 15 15 33 33 34 34 6 6 20 20 6 6 19 19 7 7 18 18 18 18 37 37 19 19 38 38 8 8 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 17 17 18 18 18 18 19 19 19 19 22 22 22 22 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 12 12 12 12 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 18 36 16 35 19 20 19 20 18 21 18 21 21 23 21 23 12 12 25 26 25 26 16 31 32 16 31 32 16 31 32 25 26 13 14 13 14 27 28 29 30 29 30 29 30 17 33 34 17 33 34 17 33 34 5 35 5 35 5 35 7 21 7 21 23 37 23 37 22 38 22 38 22 39 22 39 8 23 8 23 20 39 20 -179.2218 1.3614 -179.7816 -0.0133 -179.4055 0.6745 0.0581 -179.862 179.8632 -0.1048 -0.0869 179.9451 -179.963 0.0243 0.0496 -179.9631 69.9507 -76.8404 -141.0985 2.0082 1.7124 144.8191 158.6767 -80.721 35.594 89.4831 -149.9146 -33.5996 -53.6968 66.9054 -176.7796 74.4028 -72.2693 1.5664 -179.2865 179.6826 -1.1702 -74.1655 73.0256 -72.9187 74.0421 142.7421 -0.081 0.0558 -142.7674 -63.4108 176.0958 58.6995 175.2098 54.7163 -62.6799 59.3462 -61.1473 -178.5435 125.3292 -54.4505 -114.4742 65.7462 2.3085 -177.4711 0.1639 -179.8695 -179.9137 0.0529 179.88 -0.0962 -0.0436 179.9803 179.9443 -0.0578 -0.024 179.9739 0.0059 -179.9661 179.981 0.009 179.9712 -0.0158 -0.0267 179.9862 -179.9618 0.0108 0.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 300.1848999999998 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|38 H 1S|2S|39 H 1S|2S 1.13259 0.85892 0.98282 0.90942 1.09548 1.20534 1.05061 0.26638 0.36305 0.30031 1.13255 0.85901 0.97243 0.91917 0.96400 1.20000 1.20215 0.19492 0.38769 0.41299 1.13259 0.85894 0.98151 0.90448 1.34149 0.96698 1.04374 0.42040 0.23246 0.30517 1.13259 0.85894 0.98180 0.90592 1.14788 1.17349 1.02988 0.30592 0.35283 0.29520 1.15988 0.83014 0.90290 0.74622 0.91896 1.05177 0.91259 -0.02304 0.25797 0.20657 1.15917 0.83100 0.82975 0.76757 0.95770 1.05888 1.07324 0.13853 0.28807 0.32786 1.15947 0.83055 0.89826 0.55788 0.96903 1.01748 1.00482 0.06291 0.22463 0.22871 1.15948 0.83053 0.90029 0.55417 1.02374 0.98563 0.98078 0.18594 0.15699 0.19298 1.17422 0.81418 0.73481 0.51447 0.90820 0.90837 0.84105 0.10633 0.17592 -0.02025 1.17421 0.81401 0.73415 0.39351 0.90452 0.84191 0.89390 -0.01581 0.11235 0.05312 1.17418 0.81429 0.73386 0.57672 0.90020 0.91752 0.88767 0.19348 0.21610 0.16538 1.17424 0.81401 0.73637 0.40549 0.90701 0.83507 0.88790 -0.02165 0.15380 0.06980 1.17418 0.81433 0.73530 0.56553 0.89689 0.92494 0.88315 0.17550 0.20439 0.15007 1.17418 0.81434 0.73582 0.56734 0.90029 0.92941 0.87433 0.17881 0.21352 0.13024 1.17428 0.81422 0.72661 0.62629 0.87384 0.91225 0.88059 0.13001 0.19348 0.10821 1.17426 0.81418 0.72705 0.63392 0.86831 0.91871 0.89314 0.06884 0.19350 0.15215 1.17443 0.81416 0.77661 0.47343 0.87461 0.87220 0.82647 0.01966 0.21182 0.17754 1.17439 0.81397 0.77227 0.31111 0.84389 0.88155 0.84750 -0.02809 -0.00347 0.05926 1.17423 0.81397 0.75347 0.36656 0.93389 0.82184 0.86410 -0.10167 0.06189 0.10850 1.17430 0.81409 0.75036 0.54631 0.94343 0.85493 0.84731 0.06416 0.10319 0.18562 1.17435 0.81397 0.75301 0.61663 0.92685 0.86593 0.83159 0.17892 0.18002 0.17768 1.17430 0.81398 0.76274 0.35653 0.80561 0.89910 0.90293 -0.04193 -0.08977 0.00185 1.17439 0.81398 0.75699 0.57110 0.91121 0.88827 0.81538 0.09350 0.17186 0.16990 0.51312 0.24345 0.51322 0.23602 0.51463 0.25731 0.51425 0.24161 0.51383 0.24127 0.51334 0.24154 0.51368 0.24273 0.51123 0.26569 0.51283 0.27983 0.50662 0.26500 0.50644 0.26340 0.51299 0.26549 0.46052 0.18239 0.50499 0.20102 0.49262 0.18042 0.50379 0.20708 -8.2341 -0.0927 -2.6344 8.6458 -165.7777 -140.6684 -133.3321 3.7816 -2.4514 -7.0167 -19.1850 5.9243 13.2607 3.7816 -2.4514 -7.0167 -370.1552 -30.2564 -3.9563 -47.4613 60.6995 -22.6345 -16.7668 -21.5348 -19.6217 -22.3742 -17841.2665 -1417.2520 -1153.1234 489.1378 116.6700 -61.3216 -287.3684 170.7224 -240.3685 -3056.8620 -2817.1424 -452.2615 -186.1393 29.0054 -58.1213 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 0 0 300.1848999999998 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277337 0.000000 6.275691 7.175443 0.000000 4.799369 6.316742 2.285928 0.000000 5.633760 3.914214 6.965004 7.378439 0.000000 4.237138 2.608068 6.384705 6.409919 1.397311 0.000000 1.286540 1.316271 6.064035 5.032921 4.350039 2.952860 0.000000 5.024821 6.105983 1.294674 1.292497 6.488713 5.688650 4.922880 0.000000 8.497785 6.561367 9.919535 10.482989 3.781547 4.762689 7.294881 9.576836 0.000000 9.129003 7.213015 10.956502 11.379977 5.043973 5.812350 8.013943 10.555560 1.496813 0.000000 7.639971 5.773963 9.736351 10.003108 3.939825 4.489580 6.538466 9.240174 1.574257 1.498044 0.000000 10.307299 8.396965 12.194256 12.619786 6.364469 7.124486 9.232467 11.808935 2.717059 1.327831 2.719188 0.000000 11.792978 9.851812 13.486256 14.021847 7.636323 8.500988 10.704164 13.168419 3.876709 2.719543 4.184936 1.497603 0.000000 11.190662 9.344904 13.352958 13.667797 7.713886 8.349600 10.203310 12.926436 4.181155 2.717155 3.876010 1.496495 1.570088 0.000000 8.637013 6.540381 10.295501 10.842373 3.593056 4.707276 7.392296 9.927941 1.527902 2.635421 2.694180 3.639809 4.562222 5.068757 0.000000 7.843263 5.827403 9.195026 9.797232 2.447714 3.708212 6.564494 8.849604 2.572292 3.948450 3.532480 5.094179 6.078368 6.538945 1.557373 0.000000 6.350590 4.326554 8.274591 8.610790 1.312020 2.300433 5.076797 7.768279 3.104440 4.333377 3.401231 5.600270 6.815528 6.952726 2.549168 1.503439 0.000000 3.702040 2.860276 5.040746 5.059816 2.398715 1.375220 2.545940 4.313490 5.786388 6.829887 5.477389 8.142262 9.530582 9.345492 5.894545 4.845623 3.562940 0.000000 2.375922 2.388498 4.792205 4.180364 3.739830 2.466870 1.462329 3.770086 6.962280 7.852274 6.413779 9.128986 10.570915 10.217746 7.122358 6.152780 4.767269 1.446066 0.000000 4.839051 4.290352 4.165538 4.808789 2.799699 2.441067 3.826674 3.775834 6.033387 7.197431 5.980535 8.504494 9.811615 9.778708 6.213884 5.083570 4.110247 1.435315 2.463501 0.000000 2.733192 3.642778 3.633213 2.768620 4.887854 3.751756 2.446915 2.477282 8.095199 8.992315 7.567866 10.260801 11.694715 11.336340 8.343583 7.335080 6.027639 2.489480 1.412207 2.840118 0.000000 4.131875 4.808589 2.369404 2.376018 5.051578 4.215213 3.735183 1.473488 8.226076 9.226655 7.892357 10.502430 11.876480 11.648206 8.521182 7.445249 6.316611 2.840026 2.423083 2.433597 1.398729 0.000000 5.016328 5.080620 2.774712 3.663101 4.190945 3.713971 4.288168 2.502614 7.292404 8.407792 7.185361 9.691048 10.995087 10.924440 7.562519 6.444014 5.501407 2.463457 2.826968 1.391258 2.461645 1.424266 0.000000 8.708739 6.932528 9.400045 10.172480 3.799068 4.874672 7.497008 9.186888 1.100129 2.220573 2.270435 3.297888 4.306750 4.740633 2.215977 2.833557 3.438715 5.705171 6.957306 5.692451 7.960288 7.908389 6.864309 0.000000 7.288558 5.661024 9.086228 9.352325 4.039771 4.418599 6.245231 8.607949 2.303696 2.248806 1.096588 3.326276 4.774958 4.324069 3.587576 4.177767 3.851035 5.175976 6.028939 5.597646 7.059863 7.332213 6.677760 2.556812 0.000000 7.098396 5.109941 9.898076 9.949621 3.866675 4.205288 6.028914 9.277985 2.300578 2.241146 1.098176 3.309062 4.757306 4.304315 2.882737 3.592000 3.180187 5.317722 6.126598 6.062036 7.380571 7.883504 7.307337 3.166846 1.839818 0.000000 12.273583 10.231958 14.159156 14.681390 7.994646 8.903821 11.165380 13.821872 4.318130 3.322045 4.768992 2.245038 1.096306 2.294659 4.651875 6.196392 7.042207 10.020756 11.085360 10.348262 12.269614 12.487522 11.589140 4.860076 5.516715 5.183616 0.000000 12.393901 10.525998 13.615564 14.294926 8.087072 9.014613 11.292714 13.392738 4.317165 3.316695 4.766384 2.243789 1.096241 2.295393 5.117891 6.557139 7.375058 9.955522 11.041379 10.092997 12.089906 12.157881 11.213351 4.485272 5.200093 5.499474 1.839276 0.000000 11.434204 9.732363 13.396081 13.716426 8.206717 8.777036 10.498748 12.996932 4.762263 3.312775 4.312945 2.242182 2.295872 1.096133 5.851069 7.250823 7.582552 9.660634 10.477367 10.039207 11.511836 11.786831 11.097875 5.156398 4.501416 4.843728 3.176533 2.591131 0.000000 11.304182 9.413961 13.947961 14.118790 8.115183 8.663042 10.362010 13.438603 4.762444 3.317818 4.315871 2.243208 2.295148 1.096199 5.447239 6.925413 7.258711 9.727701 10.523802 10.295432 11.700511 12.126445 11.477109 5.484676 4.863932 4.482220 2.588909 3.176621 1.839006 0.000000 9.701129 7.608577 11.044677 11.735476 4.476408 5.687665 8.445367 10.765490 2.166014 3.073381 3.557648 3.782714 4.356629 5.185747 1.107496 2.174018 3.479695 6.832529 8.114646 7.017900 9.300161 9.386803 8.340618 2.602921 4.437426 3.864307 4.289363 4.809127 6.014728 5.606632 0.000000 8.570654 6.372761 10.895161 11.240028 4.026708 4.927808 7.373125 10.414647 2.166360 2.775500 2.801889 3.638033 4.577675 4.905310 1.108170 2.199787 2.807803 6.223458 7.321573 6.763386 8.627679 8.971026 8.138462 3.113956 3.838105 2.609772 4.528091 5.329633 5.789987 5.061232 1.774144 0.000000 8.317613 6.263242 9.794946 10.380825 3.124476 4.293588 7.056781 9.446562 3.508457 4.780169 4.487239 5.813312 6.662548 7.221488 2.178024 1.110117 2.137678 5.447728 6.713489 5.715257 7.909727 8.046251 7.061918 3.833874 5.219075 4.406233 6.611056 7.182384 8.023764 7.515681 2.450285 2.522747 0.000000 8.157836 6.319524 8.704286 9.548329 2.530972 3.922578 6.872158 8.505395 2.826877 4.313260 3.960512 5.453524 6.368305 6.942887 2.202580 1.104858 2.134440 4.826536 6.230978 4.744676 7.271103 7.172670 6.026885 2.643771 4.409747 4.264703 6.574828 6.674369 7.560236 7.471460 2.533678 3.116568 1.785216 0.000000 6.070077 3.874218 8.867165 8.938870 2.122180 2.539726 4.855388 8.223990 3.479710 4.428510 3.435369 5.624552 6.878405 6.852826 2.865923 2.239011 1.109243 3.913205 4.875190 4.763861 6.237793 6.751256 6.129940 4.080752 3.996414 2.866241 7.038148 7.574002 7.534733 6.995614 3.859744 2.678881 2.614042 3.119650 0.000000 3.785653 1.784818 7.058447 6.775549 2.161871 1.041459 2.532284 6.222659 5.027450 5.901873 4.530898 7.164956 8.573808 8.290832 4.914509 4.083876 2.581478 2.056859 2.612359 3.358321 4.017364 4.768920 4.518227 5.341822 4.543541 4.007278 8.931070 9.191764 8.751906 8.477745 5.953988 4.901535 4.581661 4.535353 2.348330 0.000000 5.804397 4.945323 4.842121 5.787545 2.412162 2.643097 4.702415 4.670247 5.409713 6.681461 5.615651 7.976536 9.200054 9.321784 5.542843 4.378867 3.674904 2.164651 3.442452 1.091266 3.931095 3.435919 2.170687 4.962385 5.319754 5.824718 9.709654 9.424652 9.619107 9.897937 6.241804 6.219367 5.022480 3.870865 4.526215 3.674870 0.000000 2.375442 3.950582 3.985705 2.450356 5.863251 4.637716 2.639231 2.701864 9.003235 9.816511 8.358595 11.058466 12.517030 12.062165 9.266307 8.299271 6.937355 3.477604 2.174921 3.933063 1.092946 2.173406 3.455452 8.921466 7.828038 8.100267 13.099425 12.943505 12.209014 12.374424 10.253945 9.476370 8.853605 8.298262 7.033386 4.724695 5.024028 0.000000 6.073838 6.160295 2.426414 3.980896 4.849759 4.609885 5.380031 2.697195 7.732687 8.888961 7.772085 10.144597 11.377465 11.404451 8.033114 6.907331 6.151450 3.462458 3.919527 2.172044 3.437396 2.174736 1.093081 7.169299 7.241007 8.014414 11.992041 11.500248 11.543366 12.032921 8.713378 8.716077 7.518931 6.333442 6.897369 5.490057 2.531513 4.340091 0.000000 0.4632025 0.0822838 0.0788514 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= 237 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11185 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.30D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1098.79291033863 -1098.91846607922 -0.125555740585 -1096.18406002934 2.734406049881 -1099.10665318946 -2.922593160127 -1099.30783702772 -0.201183838257 -1099.19199603594 0.115840991779 -1099.29876667317 -0.106770637230 -1099.35637252338 -0.057605850210 -1099.37473464368 -0.018362120301 -1099.37677163938 -0.002036995702 -1099.37707561353 -0.000303974143 -1099.37713563283 -0.000060019300 -1099.37714597520 -0.000010342371 -1099.37729880887 -0.000152833676 -1099.37729839929 0.000000409584 -1099.37729890830 -0.000000509012 -1099.37729901998 -0.000000111681 -1099.37729930080 -0.000000280816 -1099.37729934736 -0.000000046560 -1099.37729934857 -0.000000001207 -1099.37729934888 -0.000000000317 -1099.37729934894 -0.000000000052 -1099.37729934890 0.000000000037 -1099.37729935 23 1.095810756537e+03 -6.029469108349e+03 2.102488264584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23955737e+00 -3.64828130e-02 -1.03646962e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 7 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 0.075178003 0.035048726 0.054261797 -0.086788882 0.039062039 -0.001364779 0.015094964 -0.079908403 -0.055975798 0.065931344 0.044678805 0.058116249 0.005757288 -0.003323099 0.000324769 -0.008193027 0.004845603 0.000632894 0.008895402 -0.057027706 -0.040717833 -0.064403250 0.030053028 -0.000117945 -0.001361078 -0.006576007 -0.010283742 0.026069136 0.001453595 -0.003351937 0.008029063 0.006471988 0.017599631 -0.022327171 -0.003646758 0.003135387 -0.007930272 -0.011690631 -0.014925705 -0.005643511 0.009131151 0.017416730 -0.009329088 0.000925595 -0.009769496 0.000236527 -0.001846994 -0.009415415 -0.005680015 -0.009468035 -0.007668325 -0.005769283 0.009391577 0.005088799 0.010815062 -0.019628577 -0.011140685 -0.022550907 0.005736096 -0.003713148 0.007821550 0.012115792 0.012138607 -0.017157955 -0.002352251 -0.007987638 0.022105985 -0.010078870 0.000318087 0.000401039 0.000018585 0.002104420 0.002292968 -0.005144820 0.003583228 0.000094210 0.007347212 -0.004570655 -0.002276164 0.005695760 -0.002869808 0.000603613 -0.005418617 0.003568441 0.000872917 -0.005710753 0.002796420 -0.002423745 0.005188650 -0.003354431 0.002292636 0.000680456 0.000271044 0.000365708 -0.000129911 0.002053982 -0.001608500 0.000819659 0.001087001 0.002073572 0.005173168 0.003284435 0.004955212 0.004669629 0.003724319 0.009522085 -0.009466649 -0.004308593 0.000636706 0.003495242 0.002827746 -0.005518929 -0.003391268 -0.004566524 -0.001083211 0.002806993 0.001768469 0.086788882 0.021672163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.41110145331 -1099.41112401242 -0.000022559110 -1099.41112398088 0.000000031541 -1099.41112406636 -0.000000085475 -1099.41112413015 -0.000000063795 -1099.41112416200 -0.000000031846 -1099.41112416616 -0.000000004161 -1099.41112416620 -0.000000000038 -1099.41112416622 -0.000000000027 -1099.41112416625 -0.000000000027 -1099.41112417 10 1.094428458465e+03 -6.014751115120e+03 2.096108022090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816060 -18.815399 -18.801505 -18.801208 -14.227648 -14.213529 -14.093443 -14.070704 -10.013799 -10.001051 -9.986762 -9.973967 -9.962240 -9.957284 -9.947554 -9.929795 -9.926952 -9.926782 -9.924238 -9.923526 -9.915907 -9.914258 -9.913468 -1.122523 -1.110383 -0.977037 -0.963658 -0.955089 -0.857900 -0.818142 -0.804501 -0.783401 -0.775819 -0.742118 -0.721768 -0.674983 -0.655188 -0.631247 -0.603880 -0.594612 -0.566233 -0.553257 -0.549815 -0.531931 -0.522257 -0.510474 -0.498836 -0.485466 -0.482525 -0.479616 -0.475550 -0.471085 -0.456642 -0.448247 -0.439077 -0.430581 -0.427562 -0.426540 -0.418945 -0.407374 -0.399558 -0.389989 -0.369016 -0.362456 -0.358133 -0.341978 -0.333349 -0.325933 -0.319572 -0.295282 -0.288631 -0.286001 -0.285154 -0.280205 -0.268113 -0.267281 -0.261168 -0.259083 -0.250000 -0.240321 -0.237994 -0.225345 -0.222790 -0.153959 -0.139884 -0.084283 -0.064091 -0.041222 -0.027645 0.029728 0.048648 0.052826 0.059835 0.068861 0.070266 0.072625 0.079857 0.084829 0.092405 0.093652 0.103299 0.109409 0.118041 0.125666 0.132240 0.133972 0.135955 0.140257 0.146350 0.149635 0.156039 0.158485 0.165718 0.172171 0.186246 0.190442 0.192289 0.196528 0.203471 0.215944 0.221852 0.223710 0.228417 0.232761 0.233367 0.245078 0.251190 0.255778 0.263154 0.264563 0.267301 0.273329 0.275498 0.288389 0.293087 0.294796 0.298907 0.302988 0.310574 0.313175 0.325507 0.332745 0.335725 0.341307 0.346222 0.353670 0.354808 0.358389 0.363180 0.364967 0.370098 0.372680 0.375048 0.391225 0.394678 0.403103 0.407942 0.417668 0.429807 0.438682 0.443010 0.449861 0.460407 0.462953 0.473566 0.480080 0.486735 0.497666 0.512792 0.521556 0.535413 0.538525 0.541321 0.550305 0.555241 0.574834 0.581619 0.586514 0.594074 0.607452 0.608201 0.625770 0.635055 0.654030 0.664519 0.667816 0.681720 0.683217 0.697275 0.717885 0.720562 0.738035 0.778915 0.803238 0.804539 0.814728 0.839332 0.851052 0.855610 0.867441 0.879752 0.890644 0.916817 0.921454 0.933108 0.937439 0.950214 0.956661 0.974174 0.997329 1.035675 1.052173 1.066399 1.074891 1.084088 1.088529 1.103453 1.105419 1.131960 1.152002 1.171015 1.177600 1.190762 1.201158 1.218409 1.226417 1.271592 1.291889 1.332637 1.357159 1.387526 1.412211 1.435095 1.450122 1.498865 1.552384 1.581313 1.722078 1.767124 22.209263 22.363057 22.449883 22.522726 22.533898 22.544151 22.564375 22.586497 22.610164 22.616356 22.646298 22.650027 22.668049 22.726491 22.781240 31.321937 31.350475 31.438591 31.495579 41.440750 41.447479 41.534255 41.562680 29.116958 29.116646 29.116846 29.116865 22.047069 22.046821 22.043912 22.046809 15.955517 15.954094 15.953992 15.955037 15.952911 15.954162 15.953978 15.956817 15.954788 15.957692 15.955209 15.958227 15.957060 15.957524 15.957431 2.476467 2.489972 2.138361 2.672029 2.813576 1.744612 1.822114 1.523139 1.503782 1.948994 1.729987 1.600323 2.053970 1.880763 1.653854 1.644073 1.567243 1.792242 1.642941 1.627066 1.428098 1.706087 1.413760 2.384653 1.641476 1.741904 1.348438 2.061195 1.706460 1.159973 2.409467 1.074153 1.032321 1.265604 2.156914 1.323414 1.470591 1.231892 1.171320 1.299607 1.468675 1.288504 1.180678 1.049219 1.247250 1.145541 1.487216 1.483398 2.021350 1.948626 1.804430 2.390867 2.242558 1.401657 2.366634 2.373382 2.584762 1.478563 1.331326 1.580396 2.462600 2.411713 1.701665 1.915971 2.002215 1.424973 2.905435 1.489398 1.619297 2.182740 2.694095 2.098052 1.424858 1.513483 1.252274 1.275781 1.306264 1.251590 1.712556 1.163010 1.793664 1.223424 2.011122 1.778989 1.511902 1.646155 1.427953 1.832129 2.281709 1.442360 1.435035 1.658314 2.051307 1.913917 1.778608 1.060196 1.481181 2.087447 1.291837 1.688184 1.291263 1.436229 1.284165 1.314654 2.208477 1.652319 1.510612 1.343545 1.338952 1.475058 1.556722 1.408678 1.406210 1.663625 1.333428 1.717396 1.424414 1.722439 2.205782 1.740453 1.749357 1.962840 1.974356 2.430851 2.328884 1.823027 1.957297 2.010703 1.704635 2.027440 1.726286 1.844588 2.267955 1.936528 1.667989 2.398098 2.424061 2.710136 1.729926 1.588443 1.648869 2.302872 2.820156 1.746849 2.275292 2.028742 2.502949 2.505201 2.407101 2.055869 2.033093 2.377324 3.083785 2.284234 2.402558 2.667004 1.849391 2.019376 1.857789 2.147120 2.531494 2.554893 2.419763 2.245121 2.455628 2.261861 3.380050 2.353751 2.297198 2.386464 2.369975 2.301384 2.350495 2.607687 2.639245 2.777988 2.855629 2.704291 2.675986 3.006892 3.031129 2.844885 2.886372 2.751899 2.783130 2.779726 3.022079 2.805291 2.913945 2.697183 2.930013 2.929275 2.644126 2.661663 2.633218 2.913294 2.708488 3.085987 2.846178 2.782156 2.829809 2.606752 2.643247 2.699877 2.752574 3.834544 3.206557 3.424260 3.370538 3.540252 2.954755 4.005179 4.792956 4.872768 5.354315 5.359783 57.414187 57.421232 57.411321 57.413211 57.414818 57.404080 57.389787 57.390206 57.396985 57.380195 57.373850 57.386478 57.400642 57.383690 57.411312 80.066271 80.067256 80.088351 80.049275 105.850903 105.851543 105.838858 105.837525 1.094428458465D+03 PT5143.200S 2018-04-13T01:21:53.000+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 37 38 39 O O O O N N N N 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 -0.164939 -0.244911 -0.187757 -0.184439 0.036058 -0.431778 0.046277 0.029496 -0.157300 0.094139 -0.579403 0.037959 -0.524276 -0.518279 -0.439790 -0.444058 -0.220928 0.327621 0.203219 -0.283702 -0.518945 0.414661 -0.366593 0.243430 0.250767 0.228058 0.244142 0.244899 0.245118 0.243591 0.223077 0.207342 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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|38 H 1S|2S|39 H 1S|2S 1.13277 0.85881 0.99267 0.93344 1.05852 1.22489 1.00209 0.28904 0.38787 0.30668 1.13272 0.85890 0.98192 0.94208 0.93151 1.19293 1.17425 0.22792 0.40280 0.42155 1.13276 0.85882 0.99123 0.92913 1.31540 0.90996 1.05977 0.43758 0.22888 0.34797 1.13277 0.85882 0.99164 0.92977 1.10796 1.18839 0.98869 0.32491 0.37627 0.30678 1.15993 0.83012 0.90591 0.75707 0.90202 1.08068 0.88192 0.00216 0.25633 0.20086 1.15918 0.83099 0.83174 0.76365 0.96976 1.04729 1.07191 0.15592 0.25853 0.33206 1.15965 0.83049 0.89100 0.65206 0.94341 0.99208 0.97560 0.08878 0.20742 0.23416 1.15965 0.83048 0.89339 0.64548 0.99234 0.96031 0.95927 0.18553 0.13812 0.21934 1.17427 0.81420 0.73393 0.52597 0.90424 0.90973 0.82246 0.13026 0.17774 -0.02015 1.17427 0.81406 0.73443 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-0.000008279 -0.000002041 0.000001533 0.000002729 -0.000003139 300.1848999999998 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289898 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23592.inp" -scrdir="/scratch/" chk=000289898-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 000289898 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 16 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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| 0.000182 0.000048 0.124025 0.027497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.730167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.8035019936 262 616 262 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 39 39 39 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 0 0 300.1848999999998 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277337 0.000000 6.275691 7.175443 0.000000 4.799368 6.316742 2.285929 0.000000 5.633760 3.914214 6.965004 7.378438 0.000000 4.237138 2.608067 6.384705 6.409918 1.397311 0.000000 1.286540 1.316270 6.064035 5.032921 4.350039 2.952859 0.000000 5.024821 6.105983 1.294674 1.292497 6.488712 5.688649 4.922880 0.000000 8.497784 6.561367 9.919535 10.482988 3.781547 4.762689 7.294880 9.576835 0.000000 9.129003 7.213015 10.956502 11.379976 5.043974 5.812350 8.013942 10.555560 1.496813 0.000000 7.639972 5.773963 9.736352 10.003108 3.939826 4.489581 6.538465 9.240174 1.574258 1.498044 0.000000 10.307299 8.396965 12.194256 12.619785 6.364469 7.124486 9.232467 11.808934 2.717059 1.327831 2.719188 0.000000 11.792978 9.851811 13.486256 14.021846 7.636323 8.500988 10.704163 13.168418 3.876710 2.719543 4.184935 1.497602 0.000000 11.190663 9.344904 13.352958 13.667797 7.713887 8.349601 10.203309 12.926436 4.181156 2.717156 3.876010 1.496496 1.570087 0.000000 8.637013 6.540381 10.295501 10.842373 3.593057 4.707276 7.392296 9.927941 1.527901 2.635420 2.694180 3.639808 4.562221 5.068757 0.000000 7.843263 5.827403 9.195027 9.797232 2.447715 3.708213 6.564494 8.849604 2.572291 3.948449 3.532480 5.094179 6.078367 6.538945 1.557373 0.000000 6.350590 4.326554 8.274591 8.610789 1.312021 2.300434 5.076797 7.768279 3.104439 4.333376 3.401231 5.600269 6.815528 6.952726 2.549168 1.503439 0.000000 3.702040 2.860276 5.040746 5.059815 2.398715 1.375221 2.545939 4.313489 5.786388 6.829887 5.477389 8.142263 9.530582 9.345493 5.894545 4.845624 3.562941 0.000000 2.375922 2.388498 4.792205 4.180363 3.739830 2.466870 1.462329 3.770085 6.962279 7.852274 6.413779 9.128986 10.570915 10.217746 7.122358 6.152781 4.767270 1.446065 0.000000 4.839051 4.290352 4.165538 4.808789 2.799698 2.441067 3.826674 3.775834 6.033386 7.197430 5.980535 8.504494 9.811615 9.778708 6.213884 5.083570 4.110247 1.435315 2.463502 0.000000 2.733192 3.642778 3.633214 2.768619 4.887854 3.751755 2.446915 2.477282 8.095199 8.992315 7.567866 10.260801 11.694714 11.336340 8.343583 7.335081 6.027639 2.489479 1.412206 2.840118 0.000000 4.131874 4.808588 2.369405 2.376018 5.051577 4.215212 3.735183 1.473488 8.226075 9.226654 7.892357 10.502429 11.876480 11.648207 8.521182 7.445249 6.316610 2.840025 2.423082 2.433597 1.398729 0.000000 5.016328 5.080620 2.774712 3.663100 4.190945 3.713971 4.288168 2.502613 7.292404 8.407793 7.185362 9.691048 10.995088 10.924441 7.562520 6.444015 5.501407 2.463457 2.826968 1.391259 2.461645 1.424266 0.000000 8.708739 6.932528 9.400046 10.172480 3.799068 4.874673 7.497008 9.186888 1.100129 2.220573 2.270435 3.297888 4.306750 4.740634 2.215977 2.833557 3.438715 5.705171 6.957306 5.692451 7.960288 7.908389 6.864309 0.000000 7.288558 5.661024 9.086228 9.352324 4.039771 4.418599 6.245230 8.607948 2.303696 2.248806 1.096589 3.326276 4.774958 4.324069 3.587576 4.177767 3.851035 5.175976 6.028939 5.597646 7.059863 7.332213 6.677761 2.556812 0.000000 7.098397 5.109941 9.898077 9.949621 3.866675 4.205288 6.028914 9.277985 2.300578 2.241146 1.098176 3.309062 4.757305 4.304315 2.882736 3.592000 3.180187 5.317723 6.126598 6.062036 7.380572 7.883504 7.307338 3.166846 1.839818 0.000000 12.273583 10.231958 14.159156 14.681390 7.994647 8.903822 11.165380 13.821872 4.318131 3.322046 4.768992 2.245038 1.096306 2.294660 4.651875 6.196392 7.042207 10.020757 11.085361 10.348262 12.269614 12.487522 11.589140 4.860077 5.516715 5.183616 0.000000 12.393901 10.525998 13.615564 14.294925 8.087072 9.014613 11.292714 13.392737 4.317166 3.316695 4.766384 2.243788 1.096242 2.295393 5.117890 6.557138 7.375058 9.955522 11.041379 10.092996 12.089906 12.157880 11.213351 4.485272 5.200093 5.499473 1.839276 0.000000 11.434204 9.732363 13.396081 13.716425 8.206717 8.777036 10.498747 12.996931 4.762263 3.312776 4.312944 2.242183 2.295872 1.096133 5.851068 7.250823 7.582551 9.660634 10.477366 10.039207 11.511836 11.786831 11.097875 5.156398 4.501416 4.843727 3.176534 2.591131 0.000000 11.304182 9.413961 13.947961 14.118789 8.115184 8.663042 10.362009 13.438602 4.762445 3.317818 4.315870 2.243208 2.295148 1.096199 5.447239 6.925413 7.258711 9.727701 10.523802 10.295432 11.700511 12.126445 11.477109 5.484676 4.863932 4.482219 2.588910 3.176621 1.839006 0.000000 9.701129 7.608577 11.044677 11.735475 4.476408 5.687665 8.445367 10.765490 2.166014 3.073381 3.557649 3.782714 4.356629 5.185748 1.107496 2.174017 3.479694 6.832529 8.114646 7.017900 9.300161 9.386802 8.340618 2.602921 4.437426 3.864307 4.289363 4.809127 6.014729 5.606633 0.000000 8.570654 6.372762 10.895161 11.240028 4.026709 4.927808 7.373125 10.414647 2.166360 2.775499 2.801889 3.638032 4.577675 4.905311 1.108170 2.199787 2.807803 6.223459 7.321573 6.763386 8.627679 8.971026 8.138463 3.113956 3.838105 2.609772 4.528091 5.329633 5.789987 5.061232 1.774144 0.000000 8.317612 6.263242 9.794946 10.380825 3.124477 4.293588 7.056781 9.446561 3.508457 4.780168 4.487239 5.813312 6.662548 7.221489 2.178024 1.110117 2.137677 5.447728 6.713489 5.715257 7.909726 8.046250 7.061918 3.833874 5.219075 4.406233 6.611057 7.182384 8.023764 7.515681 2.450285 2.522748 0.000000 8.157836 6.319523 8.704286 9.548328 2.530971 3.922578 6.872157 8.505394 2.826876 4.313260 3.960512 5.453524 6.368305 6.942888 2.202581 1.104857 2.134439 4.826536 6.230978 4.744676 7.271102 7.172669 6.026885 2.643771 4.409747 4.264702 6.574829 6.674369 7.560236 7.471460 2.533678 3.116568 1.785216 0.000000 6.070077 3.874218 8.867166 8.938870 2.122181 2.539727 4.855388 8.223990 3.479709 4.428509 3.435368 5.624551 6.878404 6.852826 2.865923 2.239011 1.109243 3.913205 4.875190 4.763861 6.237793 6.751256 6.129941 4.080752 3.996414 2.866241 7.038148 7.574001 7.534732 6.995614 3.859744 2.678881 2.614042 3.119649 0.000000 3.785653 1.784818 7.058447 6.775548 2.161871 1.041459 2.532283 6.222658 5.027450 5.901873 4.530898 7.164956 8.573808 8.290833 4.914510 4.083876 2.581478 2.056859 2.612359 3.358321 4.017364 4.768919 4.518228 5.341822 4.543541 4.007278 8.931070 9.191764 8.751906 8.477745 5.953988 4.901536 4.581661 4.535353 2.348330 0.000000 5.804397 4.945323 4.842121 5.787545 2.412161 2.643097 4.702415 4.670247 5.409713 6.681461 5.615651 7.976536 9.200054 9.321785 5.542844 4.378867 3.674904 2.164651 3.442452 1.091266 3.931095 3.435919 2.170688 4.962385 5.319754 5.824718 9.709654 9.424652 9.619107 9.897938 6.241804 6.219367 5.022480 3.870865 4.526215 3.674870 0.000000 2.375442 3.950582 3.985706 2.450356 5.863250 4.637716 2.639231 2.701864 9.003235 9.816511 8.358595 11.058466 12.517029 12.062165 9.266307 8.299272 6.937355 3.477604 2.174920 3.933063 1.092946 2.173405 3.455452 8.921466 7.828038 8.100267 13.099425 12.943504 12.209014 12.374424 10.253944 9.476370 8.853605 8.298262 7.033386 4.724695 5.024028 0.000000 6.073837 6.160295 2.426414 3.980895 4.849759 4.609885 5.380031 2.697194 7.732687 8.888961 7.772086 10.144597 11.377465 11.404451 8.033114 6.907332 6.151450 3.462457 3.919527 2.172044 3.437396 2.174736 1.093080 7.169299 7.241007 8.014414 11.992041 11.500248 11.543366 12.032921 8.713378 8.716078 7.518931 6.333442 6.897370 5.490057 2.531513 4.340090 0.000000 C15H16N4O4 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 0 0 300.1848999999998 AuxInfo=1/0/N:16,15,13,14,23,20,17,11,21,12,9,22,10,18,19,5,6,8,7,3,4,1,2/E:(3,4)(20,21)(22,23)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:39O1O1O1O1N2NNNCC3CC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9s10;s10;s12;s12s13;s9;s15;s5s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4632026 0.0822838 0.0788514 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= 14535 NPrTT= 75222 LenC2= 11185 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.30D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1098.79753275555 -1098.93309002561 -0.135557270058 -1093.62913765720 5.303952368406 -1098.98237000317 -5.353232345965 -1099.26808380790 -0.285713804730 -1098.80644802132 0.461635786577 -1099.31506977969 -0.508621758368 -1099.27199559728 0.043074182403 -1099.40386954823 -0.131873950950 -1099.40464594811 -0.000776399877 -1099.41048733147 -0.005841383355 -1099.41113423674 -0.000646905270 -1099.41118962023 -0.000055383492 -1099.41108312814 0.000106492084 -1099.41105842283 0.000024705313 -1099.41108482601 -0.000026403178 -1099.41108741182 -0.000002585816 -1099.41108768369 -0.000000271861 -1099.41108768530 -0.000000001609 -1099.41108772631 -0.000000041019 -1099.41108773212 -0.000000005804 -1099.41108773254 -0.000000000423 -1099.41108773259 -0.000000000048 -1099.41108773263 -0.000000000035 -1099.41108773 24 1.094428652308e+03 -6.014751178809e+03 2.096107936775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629165. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.42D+03 2.48D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.02D+03 8.09D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.93D+00 1.56D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.16D-03 4.75D-03. 88 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.34D-07 5.52D-05. 22 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.08D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.28D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.12D-15 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.606 15.958 220.074 52.694 -13.457 153.474 776.497 28.072 550.720 184.985 -48.779 282.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3310S 2018-04-13T01:35:57.000+02:00 -18.81606 -18.81540 -18.80149 -18.80120 -14.22764 -14.21352 -14.09346 -14.07071 -10.01380 -10.00105 -9.98675 -9.97397 -9.96223 -9.95728 -9.94755 -9.92979 -9.92696 -9.92678 -9.92426 -9.92352 -9.91590 -9.91426 -9.91347 -1.12253 -1.11038 -0.97704 -0.96366 -0.95508 -0.85790 -0.81814 -0.80450 -0.78340 -0.77582 -0.74212 -0.72177 -0.67498 -0.65519 -0.63125 -0.60388 -0.59461 -0.56623 -0.55326 -0.54982 -0.53193 -0.52226 -0.51048 -0.49883 -0.48546 -0.48252 -0.47962 -0.47555 -0.47108 -0.45664 -0.44824 -0.43908 -0.43058 -0.42756 -0.42654 -0.41895 -0.40737 -0.39956 -0.38999 -0.36902 -0.36246 -0.35814 -0.34198 -0.33335 -0.32594 -0.31957 -0.29528 -0.28863 -0.28600 -0.28516 -0.28020 -0.26811 -0.26728 -0.26117 -0.25908 -0.25000 -0.24032 -0.23800 -0.22535 -0.22279 -0.15396 -0.13988 -0.08428 -0.06409 -0.04122 -0.02765 0.02973 0.04864 0.05282 0.05984 0.06885 0.07027 0.07258 0.07985 0.08483 0.09239 0.09363 0.10329 0.10941 0.11802 0.12567 0.13222 0.13400 0.13595 0.14024 0.14636 0.14964 0.15605 0.15850 0.16571 0.17215 0.18623 0.19044 0.19229 0.19653 0.20343 0.21592 0.22188 0.22371 0.22840 0.23277 0.23337 0.24500 0.25116 0.25583 0.26315 0.26457 0.26723 0.27332 0.27552 0.28839 0.29312 0.29481 0.29894 0.30301 0.31058 0.31319 0.32549 0.33275 0.33572 0.34132 0.34626 0.35368 0.35482 0.35840 0.36320 0.36497 0.37009 0.37270 0.37506 0.39126 0.39469 0.40311 0.40797 0.41767 0.42981 0.43870 0.44303 0.44985 0.46039 0.46293 0.47356 0.48011 0.48674 0.49767 0.51279 0.52155 0.53542 0.53852 0.54131 0.55030 0.55525 0.57483 0.58163 0.58652 0.59408 0.60745 0.60822 0.62578 0.63505 0.65403 0.66453 0.66781 0.68172 0.68321 0.69728 0.71788 0.72057 0.73803 0.77892 0.80324 0.80451 0.81474 0.83930 0.85099 0.85559 0.86744 0.87977 0.89062 0.91683 0.92145 0.93312 0.93743 0.95019 0.95666 0.97417 0.99731 1.03568 1.05218 1.06639 1.07485 1.08415 1.08851 1.10346 1.10542 1.13201 1.15199 1.17102 1.17758 1.19072 1.20117 1.21835 1.22643 1.27160 1.29190 1.33264 1.35718 1.38752 1.41222 1.43509 1.45013 1.49884 1.55239 1.58131 1.72207 1.76711 22.20927 22.36305 22.44988 22.52273 22.53390 22.54416 22.56437 22.58650 22.61017 22.61636 22.64630 22.65003 22.66805 22.72650 22.78123 31.32194 31.35048 31.43858 31.49557 41.44075 41.44749 41.53425 41.56269 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 38 39 O O O O N N N N 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 -0.186786 -0.266642 -0.211533 -0.206019 0.022971 -0.421101 0.025306 0.016107 -0.172823 0.083545 -0.553612 0.031637 -0.521067 -0.512990 -0.417663 -0.438296 -0.191759 0.310847 0.264542 -0.298246 -0.497621 0.445901 -0.368548 0.240660 0.248474 0.223449 0.243479 0.245084 0.245632 0.243891 0.225388 0.207500 0.220870 0.228667 0.217172 0.345891 0.298947 0.335897 0.292852 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 N N N N C C C C C C C C C C C C C C C -0.186786 -0.266642 -0.211533 -0.206019 0.022971 -0.075210 0.025306 0.016107 0.067837 0.083545 -0.081689 0.031637 -0.032505 -0.023468 0.015225 0.011240 0.025412 0.310847 0.264542 0.000701 -0.161724 0.445901 -0.075696 0.00000 3.43012702e+00 -5.28921629e-01 1.26747015e+00 3.99606302e+02 1.59580465e+01 2.20074416e+02 5.26943277e+01 -1.34574769e+01 1.53473823e+02 -8.7932 -1.9280 0.0007 0.0009 0.0010 3.0985 10.8388 17.2104 26.7818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7909 17.0712 26.6611 47.9801 59.9630 60.7608 70.9651 73.7407 124.0425 135.5947 162.3339 163.8180 173.1222 181.9401 220.6319 232.6749 246.7836 277.3880 301.7651 320.2382 329.3528 370.5061 373.7915 381.7875 410.3255 443.4703 474.5779 500.0937 502.6642 515.9490 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