Gaussian 09 GINC-KIMIK2034 CBGUSER 000268433 EM64L-G09RevD.01 1-Mar-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 235.06976099999986 0 1 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22661.inp" -scrdir="/scratch/" chk=000268433.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 000268433 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 2 3 4 7 12 13 8 8 9 10 11 10 14 17 18 19 12 13 15 20 21 22 23 24 25 26 16 27 28 29 30 31 1.6576 1.6548 1.4672 1.7563 1.4338 1.4355 1.2155 1.2143 1.5046 1.4965 1.5494 1.5203 1.5043 1.1067 1.0957 1.0954 1.5489 1.5446 1.5493 1.1174 1.1097 1.1095 1.1172 1.0993 1.0986 1.0984 1.5227 1.1127 1.111 1.1004 1.0964 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 5 5 6 7 7 10 10 14 7 7 9 9 18 8 8 8 12 12 13 2 2 2 11 11 20 3 3 3 11 11 22 9 9 9 24 24 25 11 11 11 16 16 27 15 15 15 29 29 30 1 1 1 1 1 1 2 3 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 12 13 9 10 6 11 11 14 17 14 17 17 18 19 18 19 19 12 13 15 13 15 15 11 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 102.2553 114.0979 103.3096 114.1604 103.0386 118.0606 115.7876 116.2178 119.7342 119.4271 125.7488 116.6893 117.4447 115.9431 119.686 121.0504 118.2449 112.7769 114.6807 122.1493 120.4398 120.4816 110.8286 109.283 110.2064 106.1876 112.2369 108.4606 110.2682 113.8109 101.4951 109.6992 111.1053 110.9804 109.3235 114.0581 109.6477 101.2609 110.779 111.0906 109.5911 112.3514 111.1421 110.8023 106.9468 107.5236 107.8565 114.1663 109.0969 108.7564 109.5751 109.4162 105.4646 112.6612 112.5027 110.802 107.0083 106.6053 106.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 14 14 17 17 7 7 7 10 10 10 17 17 17 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 13 13 13 11 11 11 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 9 9 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 9 10 9 10 9 10 11 20 21 11 22 23 14 17 18 19 12 13 15 12 13 15 18 19 18 19 24 25 26 24 25 26 24 25 26 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 16 27 28 16 27 28 16 27 28 29 30 31 29 30 31 29 30 31 52.5874 176.3657 -54.1884 -51.9788 -175.7152 55.006 -160.1868 -88.9356 93.6316 164.8828 -33.205 38.0462 -55.3135 -174.7449 69.6938 54.1192 -70.7653 173.506 -138.5414 2.0745 138.0757 -0.6025 -33.0939 -156.8729 83.7065 150.6131 26.8341 -92.5865 -1.0484 144.4843 -147.8103 -2.2777 -30.044 89.752 -150.3402 38.253 158.0491 -82.0432 -173.3273 -53.5313 66.3765 -73.0437 40.7728 162.6358 49.5292 163.3458 -74.7912 171.6048 -74.5786 47.2843 73.2273 -162.4924 -40.4379 -48.8216 75.4587 -162.4868 -169.8627 -45.5824 76.4721 65.9157 -57.0382 -171.5933 -176.734 60.3121 -54.2429 -53.4645 -176.4184 69.0266 -49.5542 71.5145 -168.8879 73.1395 -165.7917 -46.1941 -171.6843 -50.6155 68.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7808 LenP2D= 25330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.05D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00195 0.00283 0.00356 0.00514 0.00590 0.01140 0.01991 0.02553 0.02609 0.03313 0.03661 0.03898 0.03966 0.04134 0.04801 0.05033 0.05369 0.05439 0.05702 0.05723 0.05799 0.05864 0.05884 0.06244 0.06927 0.07215 0.08845 0.08912 0.09524 0.09784 0.11635 0.11740 0.11785 0.11969 0.12578 0.13344 0.13814 0.13904 0.15203 0.15538 0.15890 0.15965 0.16003 0.16025 0.16028 0.16052 0.16163 0.16551 0.18028 0.19075 0.20221 0.23009 0.25191 0.25658 0.26628 0.27404 0.27672 0.27933 0.28453 0.29509 0.30290 0.30576 0.30756 0.31918 0.32162 0.32380 0.32420 0.32644 0.32844 0.33035 0.33423 0.33734 0.33779 0.33837 0.33878 0.34040 0.34131 0.34195 0.34756 0.36207 0.38423 0.40583 0.42776 0.78180 0.91409 0.98962 RFO step: Lambda=-8.31844302D-08. 1 2 3 0.00187471 0.00000271 0.00000000 0.00000147 0.00000003 0.00000003 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 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 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 3.29016 3.28304 2.98757 3.37573 2.79752 2.80114 2.42828 2.42185 2.89276 2.88174 2.96534 2.86353 2.86162 2.07752 2.06813 2.07302 2.92564 2.91743 2.95164 2.07883 2.09124 2.09226 2.07643 2.08543 2.08725 2.08933 2.91727 2.09066 2.09265 2.08607 2.08655 2.08631 1.77796 1.99554 1.78584 1.99671 1.77909 2.08787 2.02207 2.05382 2.06228 2.05539 2.17967 2.03302 2.06791 2.02226 2.01124 2.14059 2.00722 2.02449 1.98139 2.05479 2.08972 2.05568 2.02265 1.89439 1.91960 1.84649 1.97136 1.88919 1.93802 1.98765 1.81962 1.91223 1.92437 1.88550 1.93461 1.99962 1.90904 1.80568 1.87951 1.93911 1.93071 1.93477 1.93332 1.92279 1.89179 1.89306 1.88682 2.01887 1.87566 1.86781 1.91505 1.91276 1.86740 1.95505 1.95880 1.90959 1.88440 1.87785 1.87469 0.82148 2.98475 -1.01461 -0.78030 -2.94278 1.06109 -2.85655 -1.66434 1.59141 2.78363 -0.63039 0.56183 -0.97506 -3.07318 1.13863 0.88278 -1.22900 2.99629 -2.41395 0.03101 2.44341 -0.00131 -0.72861 -2.89332 1.29558 2.48635 0.32164 -1.77265 -0.02500 2.59945 -2.65751 -0.03305 -0.68375 1.41711 -2.77927 0.53193 2.63279 -1.56359 -3.12337 -1.02251 1.06430 -1.17636 0.86179 2.97831 0.95716 2.99531 -1.17136 3.11045 -1.13460 0.98192 1.21600 -2.93923 -0.82239 -0.90333 1.22462 -2.94172 -3.02935 -0.90140 1.21544 1.06893 -1.07685 -3.07750 3.09665 0.95087 -1.04979 -1.01324 3.12416 1.12350 -1.00796 1.11525 -3.08874 1.11689 -3.04308 -0.96389 -3.12066 -0.99745 1.08175 0.00003 0.00004 -0.00008 -0.00004 0.00003 0.00005 -0.00007 -0.00014 0.00000 0.00000 -0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00025 0.00002 -0.00027 0.00011 0.00013 -0.00022 -0.00018 0.00004 -0.00003 -0.00013 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00010 -0.00018 0.00011 -0.00006 0.00000 0.00007 -0.00008 0.00003 -0.00002 0.00012 0.00005 0.00000 -0.00005 0.00004 -0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00011 -0.00006 0.00001 0.00007 0.00004 0.00011 0.00002 -0.00013 -0.00002 -0.00001 -0.00002 0.00007 -0.00007 0.00013 -0.00008 -0.00003 0.00006 -0.00011 0.00006 -0.00005 0.00016 -0.00013 0.00003 0.00010 -0.00003 -0.00003 -0.00004 -0.00003 -0.00009 0.00002 0.00007 0.00009 -0.00006 -0.00002 0.00008 -0.00002 0.00009 -0.00004 -0.00008 -0.00005 -0.00022 -0.00033 -0.00028 0.00046 0.00064 0.00060 -0.00237 -0.00233 -0.00250 -0.00247 -0.00247 -0.00243 -0.00023 -0.00044 -0.00040 -0.00028 -0.00017 -0.00001 0.00018 0.00013 0.00016 0.00015 -0.00039 -0.00033 -0.00038 -0.00026 -0.00020 -0.00025 0.00005 0.00011 0.00000 0.00005 0.00071 0.00076 0.00077 0.00072 0.00077 0.00078 0.00078 0.00083 0.00084 0.00040 0.00057 0.00056 0.00048 0.00065 0.00064 0.00036 0.00053 0.00052 -0.00017 -0.00030 -0.00040 -0.00021 -0.00034 -0.00044 -0.00009 -0.00022 -0.00032 0.00091 0.00084 0.00082 0.00095 0.00088 0.00087 0.00078 0.00071 0.00069 0.00083 0.00082 0.00081 0.00086 0.00085 0.00084 0.00085 0.00084 0.00083 -0.00001 0.00002 -0.00008 -0.00004 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00007 0.00003 -0.00002 0.00002 0.00000 0.00007 0.00000 0.00004 -0.00007 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00005 0.00011 0.00012 0.00013 -0.00002 0.00005 -0.00003 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00006 0.00010 -0.00007 -0.00001 -0.00003 0.00015 -0.00003 -0.00005 0.00000 0.00002 -0.00009 -0.00005 -0.00006 0.00003 -0.00002 0.00007 0.00003 0.00004 0.00008 -0.00006 -0.00001 -0.00007 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00008 0.00000 -0.00003 0.00011 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00004 0.00002 0.00001 0.00002 0.00003 0.00020 0.00021 0.00017 -0.00089 -0.00082 -0.00084 -0.00078 -0.00089 -0.00082 -0.00013 -0.00004 -0.00006 -0.00025 -0.00032 -0.00035 0.00003 0.00011 0.00002 -0.00013 0.00035 0.00027 0.00043 0.00038 0.00030 0.00046 0.00006 -0.00018 0.00018 -0.00006 0.00050 0.00052 0.00051 0.00050 0.00052 0.00052 0.00039 0.00041 0.00040 -0.00003 -0.00015 -0.00008 0.00004 -0.00008 -0.00001 -0.00006 -0.00018 -0.00011 0.00033 0.00045 0.00042 0.00015 0.00027 0.00024 0.00019 0.00031 0.00028 -0.00059 -0.00047 -0.00047 -0.00043 -0.00031 -0.00031 -0.00047 -0.00035 -0.00035 0.00017 0.00016 0.00018 0.00002 0.00001 0.00002 0.00010 0.00009 0.00011 0.00003 0.00027 -0.00006 -0.00031 0.00009 0.00015 -0.00018 -0.00019 0.00003 -0.00006 -0.00022 -0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00008 -0.00005 0.00001 -0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00004 0.00002 0.00006 -0.00018 0.00009 -0.00004 -0.00001 0.00009 -0.00003 0.00014 0.00010 0.00025 0.00003 0.00005 -0.00009 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00009 -0.00001 -0.00014 0.00001 0.00004 0.00019 0.00007 -0.00003 -0.00012 0.00001 -0.00011 -0.00008 0.00002 -0.00004 0.00012 -0.00001 0.00000 0.00010 -0.00002 0.00001 -0.00006 0.00009 -0.00011 0.00000 0.00010 -0.00004 0.00000 -0.00003 -0.00003 -0.00013 -0.00006 0.00007 0.00006 0.00005 0.00001 0.00003 -0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00021 -0.00032 -0.00025 0.00065 0.00085 0.00077 -0.00325 -0.00315 -0.00335 -0.00324 -0.00335 -0.00325 -0.00037 -0.00048 -0.00046 -0.00053 -0.00050 -0.00036 0.00021 0.00024 0.00018 0.00002 -0.00004 -0.00006 0.00005 0.00012 0.00010 0.00021 0.00011 -0.00007 0.00018 -0.00001 0.00122 0.00128 0.00128 0.00122 0.00129 0.00129 0.00117 0.00124 0.00124 0.00036 0.00041 0.00048 0.00051 0.00056 0.00062 0.00030 0.00035 0.00041 0.00016 0.00015 0.00002 -0.00006 -0.00007 -0.00019 0.00010 0.00009 -0.00004 0.00031 0.00037 0.00035 0.00052 0.00057 0.00056 0.00030 0.00036 0.00034 0.00100 0.00098 0.00098 0.00088 0.00086 0.00086 0.00095 0.00093 0.00094 3.29019 3.28331 2.98751 3.37542 2.79761 2.80129 2.42810 2.42166 2.89279 2.88168 2.96512 2.86346 2.86159 2.07750 2.06814 2.07303 2.92572 2.91738 2.95165 2.07877 2.09122 2.09226 2.07639 2.08546 2.08728 2.08935 2.91725 2.09065 2.09263 2.08611 2.08659 2.08633 1.77803 1.99536 1.78594 1.99668 1.77908 2.08796 2.02204 2.05396 2.06238 2.05564 2.17970 2.03307 2.06783 2.02232 2.01124 2.14058 2.00724 2.02446 1.98147 2.05477 2.08959 2.05569 2.02268 1.89458 1.91967 1.84646 1.97124 1.88920 1.93791 1.98757 1.81964 1.91220 1.92448 1.88549 1.93461 1.99972 1.90902 1.80569 1.87944 1.93919 1.93060 1.93476 1.93342 1.92275 1.89179 1.89303 1.88680 2.01874 1.87560 1.86788 1.91511 1.91281 1.86741 1.95507 1.95879 1.90965 1.88438 1.87782 1.87467 0.82127 2.98444 -1.01486 -0.77964 -2.94192 1.06185 -2.85981 -1.66749 1.58807 2.78038 -0.63374 0.55858 -0.97542 -3.07366 1.13817 0.88224 -1.22949 2.99593 -2.41374 0.03125 2.44360 -0.00129 -0.72864 -2.89338 1.29563 2.48647 0.32174 -1.77244 -0.02489 2.59938 -2.65733 -0.03306 -0.68253 1.41839 -2.77799 0.53316 2.63408 -1.56229 -3.12220 -1.02127 1.06554 -1.17599 0.86220 2.97878 0.95768 2.99587 -1.17073 3.11075 -1.13424 0.98234 1.21615 -2.93909 -0.82237 -0.90339 1.22455 -2.94191 -3.02926 -0.90131 1.21541 1.06925 -1.07648 -3.07715 3.09717 0.95145 -1.04923 -1.01294 3.12452 1.12384 -1.00696 1.11623 -3.08775 1.11777 -3.04223 -0.96302 -3.11971 -0.99652 1.08268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000018 0.007223 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444466e-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 1 1 1 1 2 3 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 2 3 4 7 12 13 8 8 9 10 11 10 14 17 18 19 12 13 15 20 21 22 23 24 25 26 16 27 28 29 30 31 1.7411 1.7373 1.581 1.7864 1.4804 1.4823 1.285 1.2816 1.5308 1.525 1.5692 1.5153 1.5143 1.0994 1.0944 1.097 1.5482 1.5438 1.5619 1.1001 1.1066 1.1072 1.0988 1.1036 1.1045 1.1056 1.5438 1.1063 1.1074 1.1039 1.1042 1.104 -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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 5 5 6 7 7 10 10 14 7 7 9 9 18 8 8 8 12 12 13 2 2 2 11 11 20 3 3 3 11 11 22 9 9 9 24 24 25 11 11 11 16 16 27 15 15 15 29 29 30 1 1 1 1 1 1 2 3 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 12 13 9 10 6 11 11 14 17 14 17 17 18 19 18 19 19 12 13 15 13 15 15 11 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 101.8698 114.3361 102.3213 114.4033 101.9341 119.626 115.856 117.6755 118.1599 117.765 124.8858 116.4835 118.4827 115.8668 115.2356 122.6468 115.0053 115.995 113.5251 117.7306 119.7324 117.782 115.889 108.5405 109.985 105.7961 112.9507 108.2428 111.0404 113.8839 104.2567 109.563 110.2582 108.0312 110.8449 114.5699 109.3799 103.4578 107.6878 111.1026 110.6215 110.854 110.771 110.1677 108.3919 108.4644 108.107 115.6725 107.4676 107.0175 109.7243 109.593 106.9942 112.0159 112.2311 109.4113 107.9682 107.5931 107.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 14 14 17 17 7 7 7 10 10 10 17 17 17 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 13 13 13 11 11 11 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 9 9 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 13 13 13 9 10 9 10 9 10 11 20 21 11 22 23 14 17 18 19 12 13 15 12 13 15 18 19 18 19 24 25 26 24 25 26 24 25 26 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 16 27 28 16 27 28 16 27 28 29 30 31 29 30 31 29 30 47.0674 171.0137 -58.133 -44.7077 -168.6087 60.7958 -163.6684 -95.3596 91.1812 159.49 -36.1184 32.1904 -55.8667 -176.0802 65.2388 50.5793 -70.4163 171.675 -138.3093 1.7768 139.9973 -0.0749 -41.746 -165.7748 74.2314 142.4572 18.4284 -101.5654 -1.4325 148.9378 -152.2641 -1.8938 -39.176 81.1944 -159.2403 30.4775 150.8479 -89.5869 -178.9559 -58.5854 60.9798 -67.4003 49.3767 170.6444 54.8415 171.6185 -67.1138 178.2154 -65.0076 56.2601 69.6714 -168.4057 -47.1195 -51.7572 70.1656 -168.5482 -173.5692 -51.6464 69.6398 61.2454 -61.6987 -176.328 177.4251 54.481 -60.1483 -58.0546 179.0013 64.372 -57.7518 63.8992 -176.9716 63.9932 -174.3559 -55.2266 -178.8007 -57.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.06976099999986 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657610 0.000000 1.654838 2.578894 0.000000 1.467168 2.624158 2.622697 0.000000 4.461322 3.294334 4.074583 5.394816 0.000000 4.395638 3.997451 3.255017 5.305843 2.162532 0.000000 1.756264 2.678157 2.671017 2.767898 5.491651 5.462146 0.000000 3.885621 3.115586 3.136010 4.930278 1.215523 1.214264 4.865020 0.000000 2.823032 4.073400 3.583772 3.278065 6.928232 6.668661 1.504602 6.219845 0.000000 2.811857 3.532370 4.069723 3.292461 6.635485 6.860755 1.496492 6.169687 1.520281 0.000000 3.091618 2.499593 2.500893 4.426754 2.360038 2.368363 3.597256 1.549361 4.970512 4.922835 0.000000 2.621305 1.433778 2.945454 3.899766 2.729837 3.593223 3.036186 2.526781 4.539009 4.042846 1.548903 0.000000 2.626436 2.947338 1.435519 3.903609 3.617587 2.730883 3.044544 2.537645 4.122990 4.532256 1.544632 2.568228 0.000000 4.055992 5.213710 4.399790 4.691920 7.736080 7.292971 2.550872 6.919650 1.504265 2.633098 5.541914 5.350212 4.581639 0.000000 4.446554 3.814424 3.832943 5.859417 3.070132 3.158459 4.486652 2.477721 5.784900 5.723491 1.549264 2.513769 2.538520 6.026738 0.000000 5.420893 5.059909 4.395454 6.782522 3.831497 3.163127 5.495784 3.039821 6.620960 6.841118 2.578796 3.905881 2.994067 6.655699 1.522658 0.000000 2.977896 4.462566 3.691654 2.958841 7.342212 6.928221 2.266684 6.606841 1.106683 2.264604 5.527279 5.168702 4.536799 2.185532 6.512035 7.267212 0.000000 3.678592 4.076686 4.848155 4.319457 7.006160 7.395117 2.193007 6.608073 2.280253 1.095664 5.257707 4.296966 5.046670 2.872027 5.801239 6.973038 3.186995 0.000000 3.003290 3.628592 4.502996 3.042026 6.895410 7.271979 2.276829 6.555280 2.280490 1.095393 5.476078 4.433370 5.182835 3.558831 6.430147 7.618098 2.600124 1.803849 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74220 1.22737 0.95315 1.02769 1.01699 0.20814 1.83201 1.83427 1.82939 0.16435 0.16419 0.16560 0.59602 0.61330 0.56086 0.23238 0.19340 0.28142 1.13231 0.85939 0.93279 0.94267 1.13325 1.12838 1.19357 0.36075 0.36243 0.40302 1.13231 0.85939 0.93258 0.94363 1.15937 1.13172 1.16454 0.38706 0.34388 0.40122 1.13253 0.85912 0.96041 0.98770 1.15081 1.07431 1.17575 0.43227 0.34644 0.45415 1.13261 0.85891 0.98298 0.91462 1.16766 1.08084 1.09976 0.34353 0.32423 0.26991 1.13260 0.85891 0.98262 0.91732 1.21990 1.16125 0.96793 0.37319 0.37556 0.18389 1.15971 0.83043 0.84844 0.90381 0.92462 1.07280 0.95152 0.15277 0.40119 0.24582 1.15955 0.83055 0.90631 0.54376 1.01374 0.99148 0.96261 0.22870 0.23066 0.01717 1.17436 0.81420 0.75415 0.50718 0.76242 0.93966 0.88843 0.04046 0.06837 0.07593 1.17430 0.81431 0.75058 0.60576 0.78066 0.98243 0.87813 0.09595 0.26435 0.08661 1.17442 0.81382 0.74325 0.49726 0.80086 0.84514 0.90256 0.00341 -0.01239 -0.05533 1.17435 0.81408 0.73923 0.66243 0.88137 0.81374 0.91104 0.13510 0.13766 0.12814 1.17434 0.81410 0.73857 0.67366 0.86723 0.80055 0.94190 0.12533 0.10663 0.17194 1.17421 0.81434 0.72916 0.68934 0.93106 0.86993 0.93201 0.22124 0.13064 0.21774 1.17426 0.81424 0.72170 0.64728 0.91684 0.84657 0.90647 0.17381 0.07659 0.13814 1.17418 0.81436 0.72164 0.69825 0.91838 0.92377 0.89151 0.19863 0.21861 0.15566 0.50848 0.21237 0.51365 0.24878 0.50947 0.22192 0.50094 0.22670 0.50791 0.26080 0.50800 0.25627 0.50184 0.21813 0.50971 0.26169 0.51153 0.25785 0.50941 0.26366 0.50837 0.25343 0.50873 0.26602 0.50955 0.24014 0.51523 0.25377 0.51137 0.25680 2.1876 8.0634 -1.8587 8.5592 -99.6655 -112.8398 -102.4676 -1.1153 -0.4389 1.5425 5.3255 -7.8489 2.5234 -1.1153 -0.4389 1.5425 49.2537 56.9767 2.5167 -27.0760 53.1599 -5.4144 3.3420 16.2955 3.5634 6.0029 -3417.8894 -1224.0490 -579.2805 1.2003 54.7449 98.4632 -52.3616 52.6962 -46.7057 -800.4240 -667.4554 -296.6521 -8.0625 6.1742 8.3112 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 0 235.06976099999986 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741078 0.000000 1.737312 2.700728 0.000000 1.580953 2.792733 2.790560 0.000000 4.591729 3.362235 4.223997 5.528307 0.000000 4.305815 3.938466 3.166377 5.150708 2.275406 0.000000 1.786359 2.747694 2.737305 2.912500 5.685084 5.520284 0.000000 3.887228 3.082529 3.143540 4.933667 1.284993 1.281590 4.964018 0.000000 2.848754 4.173359 3.609821 3.397013 7.122130 6.684312 1.530781 6.305484 0.000000 2.838059 3.656497 4.142852 3.364196 6.884137 6.930994 1.524951 6.312162 1.515314 0.000000 3.191651 2.538566 2.546316 4.590769 2.431450 2.454170 3.768483 1.569190 5.138205 5.163499 0.000000 2.733315 1.480385 3.018200 4.107445 2.810479 3.631609 3.166509 2.530650 4.688435 4.278230 1.548181 0.000000 2.758197 3.032692 1.482300 4.120851 3.713644 2.757935 3.217451 2.549852 4.281036 4.738690 1.543839 2.577659 0.000000 4.092683 5.305719 4.411459 4.827534 7.952646 7.384672 2.580513 7.046258 1.514302 2.658011 5.720092 5.480448 4.733540 0.000000 4.609728 3.872747 3.905368 6.088114 3.038711 3.315958 4.777319 2.497278 6.095799 6.120618 1.561941 2.520022 2.560195 6.373310 0.000000 5.647058 5.156201 4.531026 7.054278 3.729729 3.336765 5.889800 3.042842 7.050942 7.325191 2.629079 3.944446 3.105938 7.162155 1.543751 0.000000 2.901454 4.481536 3.609677 2.968129 7.405583 6.760808 2.233137 6.545832 1.099377 2.216566 5.572827 5.225473 4.589110 2.227345 6.693336 7.558241 0.000000 3.706972 4.187828 4.933976 4.389117 7.299188 7.552687 2.203519 6.811276 2.266901 1.094406 5.542643 4.549945 5.275020 2.893401 6.274707 7.542370 3.152204 0.000000 2.931665 3.706732 4.487060 2.963436 7.059444 7.191676 2.255146 6.589384 2.247039 1.096993 5.638220 4.639625 5.302867 3.574006 6.749178 7.993325 2.491686 1.857287 0.000000 3.637009 2.050316 3.995400 4.834252 2.427267 3.928153 4.150313 2.678531 5.680923 5.092269 2.187789 1.100069 3.520717 6.501290 2.796233 4.230934 6.219576 5.265120 5.344062 0.000000 2.997818 2.124451 3.406452 4.472408 3.823033 4.524021 2.755703 3.481483 4.233397 3.762118 2.163826 1.106635 2.859801 4.837248 2.690118 4.167520 4.966995 3.818821 4.318785 1.816913 0.000000 3.072189 3.479265 2.124200 4.535087 4.554788 3.812463 2.871420 3.489228 3.806138 4.354285 2.155910 2.880018 1.107174 3.965412 2.699632 3.296916 4.310075 4.742652 5.110133 3.887228 2.720491 0.000000 3.638603 3.981804 2.040265 4.812134 3.971882 2.434498 4.205564 2.701403 5.097598 5.726391 2.193698 3.523566 1.098798 5.423264 2.896083 2.867534 5.283494 6.299484 6.278561 4.344146 3.886679 1.813868 0.000000 4.424120 5.323292 4.764972 5.393344 7.853001 7.506729 2.718290 7.024423 2.168125 2.801241 5.574500 5.255070 4.789554 1.103563 6.003381 6.858896 3.128112 2.647075 3.857198 6.210001 4.438835 3.881769 5.549299 0.000000 4.259752 5.564007 4.135986 5.046902 7.878071 7.025616 3.025395 6.849306 2.167811 3.523245 5.574612 5.638758 4.379142 1.104528 6.180071 6.749336 2.584765 3.879133 4.399740 6.710893 5.093835 3.600166 4.877620 1.790811 0.000000 4.964252 6.238873 5.384949 5.463241 9.011689 8.427028 3.495497 8.115348 2.161013 3.169541 6.812618 6.513789 5.809601 1.105626 7.473972 8.251804 2.590417 3.316763 3.931834 7.513342 5.856190 5.059908 6.465213 1.792520 1.789264 0.000000 5.165624 4.080465 4.700313 6.586220 2.734577 3.715966 5.408341 2.696389 6.823091 6.633118 2.168181 2.670349 3.496403 7.195412 1.106328 2.181729 7.448487 6.709613 7.180055 2.487062 2.932489 3.709551 3.874990 6.761931 7.111851 8.284480 0.000000 4.678206 4.089560 4.136324 6.239875 4.005209 4.267751 4.421785 3.455886 5.655019 5.674604 2.162955 2.711712 2.798698 5.744449 1.107383 2.180824 6.389917 5.679406 6.430926 3.134254 2.409610 2.483164 3.304739 5.230901 5.608852 6.821022 1.779440 0.000000 5.922119 5.366381 4.726578 7.193748 3.316325 2.756791 6.461509 2.708022 7.656200 7.924275 2.903592 4.295403 3.464956 7.907710 2.208937 1.103899 8.049478 8.241032 8.487393 4.458294 4.762454 3.949818 3.039163 7.705220 7.470090 9.001457 2.574985 3.113592 0.000000 5.570406 5.423979 4.255574 6.954920 4.466896 3.557600 5.707427 3.532075 6.685212 7.179170 2.953022 4.353066 2.844444 6.651419 2.211814 1.104154 7.143379 7.449052 7.908334 4.868344 4.474595 2.888794 2.383013 6.423613 6.100299 7.711335 3.114378 2.533454 1.785991 0.000000 6.606842 6.021840 5.573448 8.060660 4.478298 4.360727 6.685348 3.999951 7.835106 8.060044 3.562020 4.694456 4.117652 7.819882 2.175985 1.104027 8.427792 8.156146 8.783630 4.849658 4.777894 4.135725 3.919369 7.395343 7.424652 8.891538 2.479668 2.521818 1.781630 1.779773 0.000000 0.8373723 0.3090944 0.2734372 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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7749 LenP2D= 24992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.28D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1138.86473984224 -1138.94385544841 -0.079115606167 -1136.68532935457 2.258526093834 -1139.19270814957 -2.507378795000 -1139.44318042138 -0.250472271808 -1139.46881102835 -0.025630606970 -1139.47696381861 -0.008152790261 -1139.47777000213 -0.000806183521 -1139.47838683251 -0.000616830372 -1139.47841811062 -0.000031278112 -1139.47851039340 -0.000092282787 -1139.47857306872 -0.000062675319 -1139.47859998997 -0.000026921251 -1139.47857754143 0.000022448541 -1139.47857798360 -0.000000442164 -1139.47857788028 0.000000103313 -1139.47857806073 -0.000000180447 -1139.47857813449 -0.000000073756 -1139.47857814221 -0.000000007725 -1139.47857814242 -0.000000000206 -1139.47857814248 -0.000000000062 -1139.47857814248 0.000000000004 -1139.47857814 22 1.136278025958e+03 -5.507755047937e+03 1.817664931049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60675311e-01 3.17239523e+00 -7.31282221e-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 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010457720 0.071361113 -0.018801848 -0.006320100 -0.016358413 -0.018610974 -0.003976911 -0.003547415 0.024692606 0.064898582 -0.109413466 0.023872421 -0.042734913 -0.041078705 -0.074937605 -0.026589473 -0.008876471 0.092985909 -0.005511741 0.002595338 0.000699456 0.056643683 0.037335034 -0.014215374 0.009625856 0.002617913 -0.000799305 0.009851298 0.003472797 -0.008762690 0.018015274 0.013421366 -0.008037941 -0.023683324 0.006118287 -0.024341277 -0.021298455 0.017479249 0.022067766 -0.000589645 0.008042709 0.002163721 -0.001953711 0.003680177 -0.010652641 -0.007891942 0.004933232 0.007298348 -0.006400474 -0.002974675 -0.006890776 -0.000764945 0.004115603 0.002755960 -0.003378199 -0.005923475 0.006487577 0.001416466 0.010561104 0.007374971 -0.002903803 0.001428294 0.004931963 -0.003471346 -0.000782633 -0.004017692 0.001159421 0.005637128 -0.011538400 -0.002093151 -0.000068739 -0.003854252 -0.000744286 -0.000265445 0.004657015 0.005059809 -0.000350301 0.000354242 0.002546007 -0.002351756 0.002295026 0.000153835 -0.003383955 0.001598311 -0.001660179 -0.002002646 0.000254105 0.004041411 0.001408099 0.003330160 -0.000987322 0.003170652 -0.002358780 0.109413466 0.023508648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.51859497484 -1139.51862738104 -0.000032406198 -1139.51862701606 0.000000364987 -1139.51862743721 -0.000000421159 -1139.51862751131 -0.000000074094 -1139.51862756806 -0.000000056747 -1139.51862757724 -0.000000009188 -1139.51862757741 -0.000000000162 -1139.51862757742 -0.000000000020 -1139.51862757741 0.000000000018 -1139.51862758 10 1.134893501982e+03 -5.438047675664e+03 1.783993871420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -76.514996 -18.815627 -18.814132 -18.806653 -18.805596 -18.758602 -14.215233 -14.042971 -9.998954 -9.984876 -9.984756 -9.970327 -9.958770 -9.943790 -9.913655 -9.912570 -6.485368 -4.702120 -4.701562 -4.700539 -1.123202 -0.990541 -0.970566 -0.943029 -0.912422 -0.889606 -0.802799 -0.705738 -0.693174 -0.659840 -0.655566 -0.635385 -0.598429 -0.562136 -0.545584 -0.517260 -0.504708 -0.489641 -0.481247 -0.459756 -0.455612 -0.442309 -0.432156 -0.421376 -0.415213 -0.407326 -0.397517 -0.389177 -0.384853 -0.373186 -0.364894 -0.353000 -0.350598 -0.339281 -0.331322 -0.327288 -0.314881 -0.290940 -0.282111 -0.276174 -0.267012 -0.262409 -0.259313 -0.257165 -0.249485 -0.234039 -0.135489 -0.063251 -0.020140 0.017034 0.019112 0.028556 0.039380 0.057162 0.058671 0.071622 0.078200 0.093470 0.099504 0.103174 0.107191 0.113695 0.115461 0.121625 0.131447 0.137790 0.142479 0.146738 0.151184 0.159194 0.164130 0.165811 0.176309 0.182659 0.188898 0.199400 0.202652 0.216411 0.229614 0.243843 0.251119 0.253842 0.259244 0.276066 0.289913 0.298100 0.302713 0.317066 0.319585 0.331179 0.332032 0.338018 0.346743 0.362455 0.363549 0.385229 0.392638 0.405061 0.427844 0.434179 0.445271 0.467658 0.471642 0.492423 0.515691 0.521747 0.539311 0.541930 0.576147 0.603408 0.624444 0.642318 0.649881 0.670773 0.699944 0.710690 0.720423 0.727548 0.737214 0.747044 0.771170 0.813579 0.835620 0.846178 0.849289 0.855224 0.874844 0.900894 0.917596 0.934778 0.944884 0.962284 0.984485 1.009014 1.020168 1.036216 1.042693 1.051273 1.061616 1.068249 1.094521 1.098726 1.129338 1.143992 1.153453 1.170161 1.194133 1.221499 1.262310 1.298901 1.322438 1.384616 1.413499 1.591032 1.597796 1.624558 1.718320 1.749091 4.643019 4.658650 4.749997 6.241798 22.406233 22.422824 22.550922 22.562825 22.566235 22.609054 22.616764 22.624405 31.279898 31.454504 41.446115 41.459871 41.490979 41.535161 41.537344 166.603703 106.133020 29.116376 29.116539 29.117039 29.117054 29.118533 22.047570 22.047086 15.957667 15.957706 15.957611 15.958631 15.957215 15.957633 15.957073 15.956603 15.607594 14.675685 14.669474 14.676214 2.516354 2.403253 2.825858 2.705923 2.029069 2.535178 1.640221 1.545001 1.590407 1.885910 1.790797 1.853135 1.567128 1.583639 1.680500 2.123246 1.473686 1.605888 1.736443 1.590356 2.177407 1.324669 1.462385 1.479429 1.364713 1.482475 1.100489 1.434025 1.231493 1.516690 2.244285 1.338331 1.313821 1.260472 1.451033 1.525188 1.789072 2.192908 2.385290 1.998411 2.205377 2.353463 2.229822 2.278491 2.535499 1.987200 2.803999 3.237781 2.558176 2.491446 2.558634 1.814243 1.922918 1.746130 2.052326 1.441237 1.192214 1.451268 1.505590 1.674951 1.585342 1.391024 1.420461 1.413685 1.393518 1.404390 2.047427 1.382301 1.343926 1.604811 1.362179 1.431721 1.383874 1.854597 1.290583 1.575579 1.501669 2.187843 1.541972 1.466025 1.748356 1.521850 1.591125 1.778354 1.894731 1.744013 1.653017 1.647041 1.918326 1.833946 2.308941 2.380055 2.066170 2.257330 2.327526 1.958148 2.170466 1.936679 2.293613 2.538534 2.132614 2.176110 2.369556 2.162470 2.112933 2.174107 2.471124 2.298821 2.309874 2.365686 2.329555 2.260555 2.423186 2.312109 2.427044 2.395136 2.473336 2.532799 2.564750 2.588714 2.406235 2.612346 2.744299 2.795045 2.665302 2.741206 3.020187 2.973532 2.891198 2.940959 2.949765 2.926404 3.032448 2.915990 2.680704 2.850757 2.915595 2.629764 2.735370 2.629122 2.854070 2.698971 2.710199 2.712175 2.757098 2.640279 2.822016 3.351329 3.000510 3.013805 3.385093 3.596020 3.487495 4.943603 4.869108 4.832299 5.351034 5.379259 11.460226 11.475144 11.536836 25.447345 57.415156 57.418937 57.396671 57.396788 57.402837 57.382817 57.382716 57.377170 80.070538 80.074677 105.849690 105.847203 105.847165 105.840188 105.841115 431.456941 1.134893501982D+03 PT3136S Thu Mar 1 12:42:25 2018 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.357277 -0.448559 -0.455707 -0.573488 -0.175037 -0.173171 -0.491106 0.115471 -0.025158 -0.433079 0.286989 -0.397138 -0.414241 -0.709655 -0.415892 -0.714982 0.279153 0.237571 0.268613 0.272356 0.231290 0.235736 0.280026 0.228598 0.230618 0.226926 0.238203 0.225257 0.250301 0.230997 0.231831 0.00000 -18.75860 -14.21523 -14.04297 -9.99895 -9.98488 -9.98476 -9.97033 -9.95877 -9.94379 -9.91366 -9.91257 -6.48537 -4.70212 -4.70156 -4.70054 -1.12320 -0.99054 -0.97057 -0.94303 -0.91242 -0.88961 -0.80280 -0.70574 -0.69317 -0.65984 -0.65557 -0.63539 -0.59843 -0.56214 -0.54558 -0.51726 -0.50471 -0.48964 -0.48125 -0.45976 -0.45561 -0.44231 -0.43216 -0.42138 -0.41521 -0.40733 -0.39752 -0.38918 -0.38485 -0.37319 -0.36489 -0.35300 -0.35060 -0.33928 -0.33132 -0.32729 -0.31488 -0.29094 -0.28211 -0.27617 -0.26701 -0.26241 -0.25931 -0.25716 -0.24948 -0.23404 -0.13549 -0.06325 -0.02014 0.01703 0.01911 0.02856 0.03938 0.05716 0.05867 0.07162 0.07820 0.09347 0.09950 0.10317 0.10719 0.11370 0.11546 0.12163 0.13145 0.13779 0.14248 0.14674 0.15118 0.15919 0.16413 0.16581 0.17631 0.18266 0.18890 0.19940 0.20265 0.21641 0.22961 0.24384 0.25112 0.25384 0.25924 0.27607 0.28991 0.29810 0.30271 0.31707 0.31959 0.33118 0.33203 0.33802 0.34674 0.36245 0.36355 0.38523 0.39264 0.40506 0.42784 0.43418 0.44527 0.46766 0.47164 0.49242 0.51569 0.52175 0.53931 0.54193 0.57615 0.60341 0.62444 0.64232 0.64988 0.67077 0.69994 0.71069 0.72042 0.72755 0.73721 0.74704 0.77117 0.81358 0.83562 0.84618 0.84929 0.85522 0.87484 0.90089 0.91760 0.93478 0.94488 0.96228 0.98448 1.00901 1.02017 1.03622 1.04269 1.05127 1.06162 1.06825 1.09452 1.09873 1.12934 1.14399 1.15345 1.17016 1.19413 1.22150 1.26231 1.29890 1.32244 1.38462 1.41350 1.59103 1.59780 1.62456 1.71832 1.74909 4.64302 4.65865 4.75000 6.24180 22.40623 22.42282 22.55092 22.56282 22.56623 22.60905 22.61676 22.62440 31.27990 31.45450 41.44612 41.45987 41.49098 41.53516 41.53734 166.60370 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 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74229 1.22725 0.95480 1.02625 1.03413 0.29507 1.82982 1.83171 1.82721 0.16509 0.16429 0.16623 0.56314 0.59159 0.52582 0.26951 0.17494 0.29025 1.13248 0.85927 0.94477 0.95078 1.11102 1.10692 1.17040 0.38073 0.36708 0.43057 1.13247 0.85928 0.94372 0.95102 1.14398 1.12314 1.12366 0.40666 0.36294 0.41812 1.13276 0.85897 0.97268 1.00584 1.14172 0.99468 1.16694 0.46385 0.36210 0.47549 1.13277 0.85881 0.99180 0.93638 1.09801 1.11330 1.07407 0.34008 0.36516 0.28976 1.13277 0.85879 0.99332 0.93637 1.21558 1.14981 0.91844 0.39553 0.38397 0.19770 1.15989 0.83026 0.86059 0.93805 0.89837 1.03307 0.95607 0.15120 0.39925 0.26270 1.15975 0.83048 0.90477 0.61965 0.97826 0.96951 0.93543 0.23409 0.23537 0.02034 1.17440 0.81418 0.75536 0.51856 0.74667 0.94143 0.89108 0.04595 0.06182 0.07296 1.17435 0.81427 0.75299 0.61636 0.75978 0.98143 0.88597 0.09407 0.27692 0.08652 1.17449 0.81382 0.74449 0.50409 0.80795 0.81522 0.90189 0.01037 0.00198 -0.04165 1.17440 0.81406 0.74154 0.65978 0.87899 0.80040 0.90964 0.12803 0.11539 0.12872 1.17439 0.81408 0.74121 0.66729 0.84754 0.79919 0.94475 0.11850 0.10151 0.16133 1.17423 0.81435 0.72847 0.69807 0.92577 0.86349 0.93204 0.21719 0.13025 0.21308 1.17429 0.81423 0.72246 0.65156 0.90258 0.85102 0.90667 0.13139 0.09164 0.14354 1.17421 0.81438 0.72185 0.70340 0.90602 0.92305 0.88646 0.18916 0.22081 0.15978 0.51216 0.20723 0.51281 0.23686 0.50848 0.21592 0.50718 0.22044 0.50837 0.26664 0.50935 0.27021 0.50819 0.21522 0.50801 0.26741 0.50828 0.26004 0.50627 0.26875 0.50984 0.24979 0.51022 0.27618 0.50827 0.24637 0.51166 0.26314 0.50904 0.26080 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.320597 -0.454010 -0.464989 -0.575027 -0.200124 -0.182304 -0.489459 0.112349 -0.022429 -0.442651 0.267351 -0.350946 -0.369790 -0.696933 -0.389377 -0.699128 0.280614 0.250330 0.275601 0.272375 0.224994 0.220440 0.276587 0.224588 0.231686 0.224973 0.240369 0.213601 0.245353 0.225197 0.230163 0.00000 9.72361569e-01 3.36363021e+00 -7.33034285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4715 8.5495 -1.8632 9.0925 -96.3355 -112.8023 -103.6334 -2.9792 -0.8838 1.9670 7.9216 -8.5452 0.6236 -2.9792 -0.8838 1.9670 48.9887 58.5520 2.9983 -27.6769 56.0800 -3.9391 -0.4588 17.7784 2.9819 4.7402 -3630.9772 -1229.8973 -597.9238 21.4948 57.7158 119.7168 -44.5005 70.9400 -42.3847 -842.7932 -711.2481 -299.0245 -2.6718 12.7675 15.5805 0 -1139.5186276 3.241E-9 3.066E-5 5.8894897,-6.3531554,0.4636657,-2.2149678,-0.6571157,1.4623898 C01 [X(C8H15N2O5P1)] 0.9723616 3.3636302 -0.7330343 @ 0.000108800 -0.000045529 0.000000661 0.000000168 -0.000010174 -0.000011657 0.000016471 -0.000005496 0.000036492 -0.000050693 0.000064028 -0.000019777 0.000022036 0.000027535 0.000055244 0.000016098 0.000043528 -0.000141611 -0.000009139 -0.000072116 0.000005939 0.000005011 -0.000017223 0.000053733 0.000000808 0.000005542 -0.000027501 -0.000002147 0.000004311 0.000043413 -0.000069214 -0.000082794 0.000043240 -0.000008336 0.000013865 -0.000059551 -0.000056186 0.000033891 0.000010290 -0.000008377 -0.000012075 0.000006940 0.000009028 0.000040414 -0.000010939 0.000007512 -0.000008517 -0.000010024 -0.000013744 0.000007085 0.000002416 0.000015280 0.000008498 0.000004215 0.000006687 -0.000002634 -0.000003723 0.000019121 0.000011050 0.000010845 -0.000001943 -0.000001313 0.000007915 -0.000005212 -0.000003439 0.000001193 0.000007793 0.000004984 -0.000014127 -0.000007194 0.000006614 0.000002927 0.000001464 0.000003814 0.000019101 0.000008316 -0.000002779 0.000000712 -0.000000549 -0.000002338 -0.000003666 -0.000001976 -0.000011004 -0.000000212 -0.000008561 -0.000008898 -0.000004822 0.000004531 0.000002741 0.000009699 -0.000005856 0.000008432 -0.000007364 235.06976099999986 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268433 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H15N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.06976099999986 0 1 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23434.inp" -scrdir="/scratch/" chk=000268433-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 000268433 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000417 0.000094 0.078890 0.020756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.557722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.6416894813 198 456 198 66 66 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 31 31 31 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 0 235.06976099999986 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741077 0.000000 1.737312 2.700727 0.000000 1.580953 2.792733 2.790560 0.000000 4.591729 3.362235 4.223997 5.528308 0.000000 4.305814 3.938466 3.166376 5.150708 2.275406 0.000000 1.786359 2.747694 2.737305 2.912500 5.685084 5.520284 0.000000 3.887228 3.082530 3.143540 4.933668 1.284993 1.281590 4.964018 0.000000 2.848753 4.173359 3.609820 3.397012 7.122130 6.684311 1.530780 6.305484 0.000000 2.838060 3.656498 4.142852 3.364196 6.884138 6.930994 1.524951 6.312163 1.515314 0.000000 3.191650 2.538566 2.546316 4.590769 2.431451 2.454169 3.768483 1.569190 5.138205 5.163499 0.000000 2.733315 1.480385 3.018200 4.107445 2.810479 3.631609 3.166510 2.530650 4.688435 4.278231 1.548180 0.000000 2.758197 3.032692 1.482300 4.120851 3.713645 2.757935 3.217451 2.549852 4.281036 4.738691 1.543840 2.577659 0.000000 4.092683 5.305720 4.411459 4.827534 7.952646 7.384671 2.580513 7.046259 1.514303 2.658011 5.720092 5.480449 4.733540 0.000000 4.609728 3.872747 3.905368 6.088114 3.038711 3.315958 4.777319 2.497278 6.095799 6.120618 1.561941 2.520021 2.560195 6.373310 0.000000 5.647058 5.156201 4.531026 7.054278 3.729729 3.336765 5.889800 3.042841 7.050942 7.325192 2.629080 3.944446 3.105938 7.162155 1.543750 0.000000 2.901455 4.481536 3.609677 2.968128 7.405583 6.760807 2.233137 6.545832 1.099377 2.216566 5.572826 5.225473 4.589110 2.227345 6.693336 7.558241 0.000000 3.706973 4.187828 4.933977 4.389117 7.299189 7.552687 2.203520 6.811277 2.266901 1.094406 5.542643 4.549945 5.275020 2.893402 6.274708 7.542370 3.152204 0.000000 2.931664 3.706731 4.487059 2.963435 7.059444 7.191675 2.255146 6.589384 2.247039 1.096993 5.638219 4.639624 5.302867 3.574007 6.749177 7.993324 2.491686 1.857287 0.000000 3.637008 2.050316 3.995400 4.834252 2.427267 3.928153 4.150313 2.678532 5.680923 5.092269 2.187789 1.100069 3.520718 6.501290 2.796233 4.230934 6.219576 5.265120 5.344061 0.000000 2.997818 2.124450 3.406452 4.472408 3.823034 4.524022 2.755703 3.481483 4.233396 3.762117 2.163826 1.106635 2.859802 4.837248 2.690118 4.167520 4.966995 3.818821 4.318784 1.816913 0.000000 3.072189 3.479264 2.124199 4.535086 4.554788 3.812462 2.871420 3.489228 3.806138 4.354285 2.155910 2.880018 1.107174 3.965412 2.699632 3.296916 4.310075 4.742653 5.110132 3.887228 2.720491 0.000000 3.638604 3.981804 2.040265 4.812134 3.971882 2.434498 4.205564 2.701404 5.097598 5.726392 2.193698 3.523565 1.098798 5.423265 2.896083 2.867535 5.283494 6.299484 6.278560 4.344146 3.886679 1.813868 0.000000 4.424120 5.323292 4.764971 5.393344 7.853002 7.506729 2.718289 7.024424 2.168125 2.801241 5.574500 5.255070 4.789554 1.103563 6.003381 6.858896 3.128112 2.647075 3.857198 6.210001 4.438835 3.881770 5.549299 0.000000 4.259753 5.564007 4.135985 5.046901 7.878071 7.025615 3.025394 6.849306 2.167811 3.523245 5.574612 5.638757 4.379142 1.104527 6.180071 6.749336 2.584765 3.879133 4.399740 6.710892 5.093834 3.600166 4.877620 1.790810 0.000000 4.964253 6.238873 5.384949 5.463241 9.011689 8.427028 3.495497 8.115348 2.161014 3.169541 6.812618 6.513789 5.809601 1.105626 7.473973 8.251804 2.590417 3.316763 3.931834 7.513342 5.856190 5.059909 6.465213 1.792519 1.789264 0.000000 5.165623 4.080465 4.700313 6.586220 2.734576 3.715966 5.408342 2.696389 6.823091 6.633118 2.168181 2.670348 3.496403 7.195413 1.106329 2.181729 7.448486 6.709613 7.180054 2.487061 2.932489 3.709551 3.874991 6.761931 7.111851 8.284480 0.000000 4.678206 4.089560 4.136323 6.239875 4.005209 4.267751 4.421785 3.455886 5.655018 5.674604 2.162955 2.711712 2.798698 5.744449 1.107383 2.180823 6.389916 5.679406 6.430925 3.134254 2.409610 2.483163 3.304739 5.230901 5.608852 6.821022 1.779441 0.000000 5.922119 5.366381 4.726578 7.193747 3.316325 2.756791 6.461509 2.708021 7.656199 7.924275 2.903593 4.295402 3.464955 7.907710 2.208937 1.103898 8.049478 8.241032 8.487392 4.458294 4.762454 3.949818 3.039162 7.705220 7.470090 9.001457 2.574985 3.113591 0.000000 5.570406 5.423980 4.255575 6.954920 4.466897 3.557600 5.707428 3.532075 6.685212 7.179170 2.953023 4.353066 2.844445 6.651420 2.211814 1.104154 7.143379 7.449053 7.908334 4.868345 4.474596 2.888795 2.383014 6.423614 6.100299 7.711336 3.114379 2.533455 1.785991 0.000000 6.606842 6.021840 5.573448 8.060660 4.478298 4.360726 6.685348 3.999951 7.835106 8.060044 3.562020 4.694456 4.117652 7.819883 2.175985 1.104027 8.427792 8.156147 8.783629 4.849658 4.777895 4.135726 3.919369 7.395344 7.424652 8.891538 2.479668 2.521818 1.781629 1.779773 0.000000 C8H15N2O5P 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 0 235.06976099999986 AuxInfo=1/0/N:16,14,15,10,12,13,9,11,7,8,5,6,4,2,3,1/E:(5,6)(11,12)(14,15)/CRV:11.1,12.1,13.1,16.4/rA:31P4OOO1O1O1NNCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s7s9;s8;s2s11;s3s11;s9;s11;s15;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8373724 0.3090944 0.2734372 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= 8515 NPrTT= 42575 LenC2= 7749 LenP2D= 24992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.28D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1138.87435633681 -1138.94401682421 -0.069660487400 -1136.54978291564 2.394233908564 -1139.17838287038 -2.628599954742 -1139.47947636928 -0.301093498898 -1139.45556945457 0.023906914716 -1139.42329709852 0.032272356046 -1139.51567021469 -0.092373116174 -1139.51838125443 -0.002711039732 -1139.51846864074 -0.000087386319 -1139.51848025441 -0.000011613662 -1139.51850255035 -0.000022295945 -1139.51809355891 0.000408991438 -1139.51851638261 -0.000422823699 -1139.51854629191 -0.000029909298 -1139.51854645005 -0.000000158143 -1139.51854654608 -0.000000096023 -1139.51854669414 -0.000000148066 -1139.51854669589 -0.000000001748 -1139.51854669645 -0.000000000556 -1139.51854669649 -0.000000000040 -1139.51854669646 0.000000000030 -1139.51854670 22 1.134893859388e+03 -5.438047746273e+03 1.783993650707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.04D-09 XBig12= 2.49D+02 9.16D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 2.04D+02 2.90D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 6.79D-01 1.03D-01. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 2.23D-04 1.26D-03. 67 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 2.12D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 2.10D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 5.40D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.363 0.194 130.153 1.358 -1.269 122.490 233.811 1.395 240.300 15.909 -8.227 288.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.100S Thu Mar 1 12:50:34 2018 -76.51500 -18.81563 -18.81413 -18.80666 -18.80560 -18.75860 -14.21523 -14.04294 -9.99895 -9.98487 -9.98476 -9.97033 -9.95877 -9.94380 -9.91366 -9.91256 -6.48537 -4.70213 -4.70157 -4.70054 -1.12320 -0.99055 -0.97057 -0.94304 -0.91242 -0.88961 -0.80280 -0.70574 -0.69317 -0.65984 -0.65557 -0.63538 -0.59843 -0.56213 -0.54558 -0.51726 -0.50471 -0.48964 -0.48125 -0.45976 -0.45562 -0.44230 -0.43216 -0.42138 -0.41522 -0.40733 -0.39751 -0.38919 -0.38485 -0.37318 -0.36489 -0.35300 -0.35060 -0.33928 -0.33132 -0.32729 -0.31488 -0.29094 -0.28211 -0.27618 -0.26701 -0.26241 -0.25932 -0.25716 -0.24949 -0.23403 -0.13549 -0.06326 -0.02015 0.01703 0.01912 0.02857 0.03940 0.05714 0.05866 0.07161 0.07820 0.09347 0.09950 0.10317 0.10721 0.11370 0.11546 0.12162 0.13144 0.13779 0.14247 0.14674 0.15119 0.15920 0.16413 0.16581 0.17630 0.18265 0.18887 0.19940 0.20265 0.21642 0.22962 0.24384 0.25111 0.25384 0.25926 0.27605 0.28990 0.29811 0.30271 0.31706 0.31958 0.33118 0.33204 0.33802 0.34674 0.36244 0.36350 0.38524 0.39262 0.40502 0.42784 0.43417 0.44528 0.46769 0.47165 0.49242 0.51569 0.52174 0.53931 0.54197 0.57617 0.60342 0.62446 0.64232 0.64988 0.67077 0.69993 0.71067 0.72041 0.72754 0.73721 0.74702 0.77119 0.81357 0.83562 0.84617 0.84929 0.85520 0.87484 0.90088 0.91760 0.93478 0.94485 0.96227 0.98450 1.00899 1.02016 1.03622 1.04268 1.05128 1.06163 1.06825 1.09452 1.09872 1.12934 1.14400 1.15346 1.17016 1.19412 1.22149 1.26230 1.29890 1.32246 1.38466 1.41350 1.59103 1.59779 1.62455 1.71833 1.74913 4.64299 4.65864 4.74998 6.24179 22.40624 22.42282 22.55092 22.56283 22.56623 22.60905 22.61677 22.62439 31.27990 31.45453 41.44611 41.45987 41.49098 41.53516 41.53734 166.60370 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.320881 -0.454070 -0.465162 -0.574955 -0.200140 -0.182330 -0.489575 0.112327 -0.022528 -0.442813 0.267612 -0.351134 -0.369723 -0.696830 -0.389403 -0.699101 0.280677 0.250413 0.275588 0.272407 0.225006 0.220398 0.276589 0.224576 0.231652 0.224943 0.240383 0.213588 0.245340 0.225213 0.230170 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 P O O O O O N N C C C C C C C C 1.320881 -0.454070 -0.465162 -0.574955 -0.200140 -0.182330 -0.489575 0.112327 0.258149 0.083188 0.267612 0.146280 0.127263 -0.015659 0.064568 0.001621 0.00000 -8.40374067e-01 3.26729511e+00 1.18942209e+00 1.59362521e+02 1.94386216e-01 1.30152999e+02 1.35826031e+00 -1.26893576e+00 1.22490016e+02 -14.2720 -9.9031 -6.7085 -0.0018 0.0009 0.0011 28.2437 43.4190 47.1495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6473 43.1468 47.0228 62.2104 80.6550 95.5667 136.6382 155.4950 170.1726 200.8784 203.0638 221.5129 252.9229 262.7866 276.4801 299.0035 328.1966 349.8410 360.8269 390.3008 406.8872 415.6657 439.7860 499.0045 518.9918 534.8688 563.1004 653.4517 667.2925 687.0864 732.5339 762.5093 772.9357 830.6935 853.8567 898.5374 904.2971 931.5571 938.0147 971.4003 998.6632 1028.1041 1048.7235 1058.5194 1069.4964 1074.9205 1088.6674 1124.6702 1137.3807 1146.5252 1168.9722 1193.9039 1216.4449 1241.7019 1243.7085 1257.3240 1311.1021 1330.2816 1351.1331 1374.1259 1377.2697 1399.3099 1401.8197 1411.3967 1433.4978 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