Gaussian 09 GINC-KIMIK2027 CBGUSER 000080814 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2031999999998 0 1 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000080814.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080814 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 4 5 8 8 8 9 10 10 10 10 11 11 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 4 6 7 16 19 20 12 33 19 9 11 12 13 12 13 22 23 14 15 19 17 24 18 25 17 18 26 27 21 28 29 30 31 32 1.635 1.456 1.4547 1.7456 1.3476 1.4305 1.2195 0.9861 1.2193 1.3753 1.395 1.4014 1.2905 1.5047 1.4846 1.0915 1.0915 1.3948 1.3949 1.4749 1.3949 1.0808 1.3949 1.0866 1.3949 1.3948 1.0865 1.0863 1.5138 1.0958 1.0958 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 19 1 9 9 11 8 12 12 12 13 13 22 8 8 14 3 3 8 9 9 10 11 11 17 11 11 18 1 1 17 14 14 16 15 15 16 2 2 5 2 2 2 21 21 28 20 20 20 30 30 31 1 1 1 1 1 1 2 4 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 16 7 16 16 20 33 11 12 12 13 13 22 23 22 23 23 14 15 15 8 10 10 10 19 19 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 5 13 13 21 28 29 28 29 29 30 31 32 31 32 32 106.9414 108.0766 105.2409 120.6315 108.0031 106.9674 115.4262 115.3875 119.166 114.0401 126.7939 105.799 100.4744 110.7748 110.1435 111.0396 111.5758 112.2517 119.9977 119.9963 120.006 129.4585 126.0881 104.4534 115.2332 123.129 121.6377 119.9967 124.4099 115.5933 119.9972 122.2204 117.7823 120.0092 119.9916 119.9991 120.0011 118.7499 121.2472 119.9998 118.7515 121.2473 129.814 108.4148 121.7708 109.0075 109.4589 109.4655 109.7861 109.7893 109.3195 110.9608 110.5989 110.5962 108.8534 108.8533 106.8643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 16 4 4 6 6 7 7 20 20 19 19 19 11 12 9 9 12 12 9 9 11 11 8 8 13 13 22 22 23 23 12 12 22 22 23 23 8 8 15 15 8 8 14 14 9 9 10 10 11 11 24 24 11 11 25 25 1 1 18 18 1 1 17 17 2 2 2 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 4 4 4 16 16 16 16 16 16 19 19 20 20 20 9 9 11 11 11 11 12 12 12 12 13 13 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 33 33 33 17 18 17 18 17 18 5 13 21 28 29 13 13 14 15 14 15 3 10 3 10 10 19 3 8 3 8 3 8 9 19 9 19 9 19 17 24 17 24 18 25 18 25 2 5 2 5 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 30 31 32 30 31 32 30 31 32 -52.8747 175.8476 61.8249 90.0002 -90.0106 -156.0393 23.95 -24.7943 155.195 0.0039 -179.7855 179.9975 -59.908 59.8953 -179.9529 0.0025 179.9508 -0.0119 0.0017 -179.961 180.0 -0.009 -0.0487 179.9423 0.0057 -179.8624 -179.9978 0.0108 62.575 -117.4164 -62.2136 117.7949 -0.0107 179.8596 117.2208 -62.9089 -116.7353 63.1349 -179.9576 0.1564 0.0052 -179.8808 179.9623 -0.1315 -0.0004 179.9058 149.6704 -30.1392 -30.1894 150.0009 -0.005 -179.5313 179.8908 0.3645 -0.0045 179.562 -179.9148 -0.3483 179.9892 -0.4965 0.0 179.5142 -179.9845 0.4601 0.0047 -179.5507 179.9802 -59.1115 59.0739 60.0879 -179.0039 -60.8184 -60.1175 60.7907 178.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9382 LenP2D= 29827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.11D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00286 0.00578 0.00624 0.00996 0.01279 0.01316 0.01456 0.01673 0.01757 0.01868 0.02055 0.02151 0.02155 0.02158 0.02158 0.02172 0.02241 0.02249 0.02384 0.03246 0.05445 0.05504 0.05650 0.05694 0.05837 0.06261 0.07154 0.08624 0.10133 0.10660 0.11353 0.11813 0.13083 0.13584 0.15404 0.15842 0.15959 0.15985 0.16004 0.16014 0.16060 0.16418 0.17196 0.18290 0.21805 0.21997 0.22172 0.23343 0.23865 0.24586 0.24732 0.24850 0.25004 0.25029 0.25152 0.25493 0.27604 0.28804 0.31249 0.31385 0.32739 0.33924 0.34128 0.34157 0.34239 0.34357 0.34586 0.34650 0.34703 0.35203 0.35217 0.35236 0.35769 0.36380 0.39398 0.40592 0.42473 0.42968 0.44585 0.46029 0.46448 0.46864 0.48076 0.48413 0.50172 0.51588 0.54805 0.63521 0.67099 0.83564 0.94217 0.95807 RFO step: Lambda=-2.36250964D-08. 1 2 0.00030411 0.00000008 0.00000006 0.00000002 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 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 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 3.51544 3.05782 3.05802 3.52513 2.64631 2.83306 2.36558 1.89282 2.36344 2.67207 2.69635 2.71691 2.50677 2.89349 2.84639 2.08653 2.08653 2.68600 2.68566 2.80616 2.66251 2.06221 2.65747 2.06280 2.65078 2.65416 2.06765 2.06753 2.87962 2.08797 2.08802 2.08818 2.08490 2.08487 1.89205 1.89316 1.67301 2.10549 1.92494 1.92488 2.01734 1.87538 2.06353 1.96455 2.25511 1.87673 1.78588 1.93985 1.94002 1.97185 1.97212 1.85627 2.10007 2.07178 2.11132 2.20659 2.25484 1.82176 1.97586 2.09976 2.20757 2.08307 2.09857 2.10154 2.08909 2.08481 2.10928 2.06366 2.06209 2.15735 2.06499 2.11081 2.10727 2.06052 2.11538 2.10716 2.16989 1.89690 2.21640 1.86628 1.88449 1.88401 1.96886 1.96866 1.88802 1.91192 1.93939 1.93902 1.88872 1.88889 1.89450 1.15178 -1.16320 3.13577 1.58041 -1.57543 -2.74614 0.38121 -0.37743 2.74992 0.00016 3.14149 -3.13047 -1.00728 1.03003 3.14142 0.00044 3.14083 0.00508 -0.00150 -3.13725 3.14124 -0.00059 0.00035 -3.14148 -0.00009 -3.14152 -3.14136 0.00048 1.03243 -2.10892 -1.03155 2.11029 -0.00026 3.14116 2.08688 -1.05489 -2.08773 1.05369 3.13920 0.00084 -0.00836 3.13645 -3.13932 -0.00115 0.00815 -3.13686 -3.13808 0.00324 0.00369 -3.13817 0.00586 3.13126 -3.13896 -0.01356 -0.00540 -3.13016 3.13967 0.01490 3.12309 -0.00234 -0.00342 -3.12886 -3.12335 0.00150 0.00318 3.12803 -3.14148 -1.05549 1.05573 1.07263 -3.12456 -1.01334 -1.07311 1.01288 3.12410 0.00002 0.00007 -0.00007 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00007 -0.00011 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00008 -0.00012 -0.00004 0.00008 0.00007 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00083 -0.00076 -0.00082 -0.00032 -0.00021 -0.00046 -0.00034 -0.00038 -0.00026 -0.00004 0.00007 0.00000 -0.00001 -0.00001 -0.00017 -0.00010 -0.00018 -0.00020 -0.00026 -0.00027 0.00000 0.00005 0.00007 0.00012 0.00011 0.00004 0.00007 0.00002 0.00004 -0.00001 0.00008 0.00003 -0.00008 0.00000 -0.00006 0.00002 -0.00009 -0.00001 -0.00005 0.00004 -0.00004 0.00006 -0.00002 0.00002 -0.00004 0.00000 0.00050 0.00062 0.00042 0.00053 0.00005 0.00004 -0.00005 -0.00006 0.00010 -0.00002 0.00005 -0.00006 0.00014 0.00015 0.00001 0.00002 -0.00021 -0.00010 -0.00009 0.00003 0.00008 0.00008 0.00006 0.00010 0.00010 0.00008 0.00009 0.00009 0.00007 -0.00001 0.00005 -0.00003 0.00010 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00056 0.00051 0.00051 -0.00020 -0.00025 -0.00013 -0.00018 -0.00014 -0.00020 -0.00006 0.00000 0.00013 0.00014 0.00016 -0.00015 -0.00019 -0.00015 -0.00008 -0.00011 -0.00004 0.00006 0.00008 0.00002 0.00004 0.00022 0.00010 0.00006 0.00004 0.00004 0.00002 -0.00001 -0.00003 -0.00016 -0.00003 -0.00015 -0.00002 -0.00011 0.00002 0.00011 0.00004 0.00003 -0.00003 -0.00005 -0.00003 0.00002 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0.00001 -0.00003 -0.00027 -0.00025 -0.00031 -0.00052 -0.00046 -0.00058 -0.00052 -0.00052 -0.00046 -0.00010 0.00007 0.00013 0.00012 0.00015 -0.00032 -0.00029 -0.00033 -0.00027 -0.00036 -0.00031 0.00006 0.00013 0.00009 0.00017 0.00033 0.00013 0.00013 0.00005 0.00008 0.00000 0.00008 0.00000 -0.00024 -0.00003 -0.00021 0.00000 -0.00020 0.00001 0.00006 0.00008 0.00000 0.00003 -0.00008 -0.00001 -0.00002 0.00004 0.00026 0.00043 0.00003 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00008 0.00009 0.00009 0.00003 0.00002 -0.00011 -0.00006 -0.00005 0.00001 0.00011 0.00011 0.00009 0.00012 0.00012 0.00011 0.00007 0.00007 0.00006 3.51557 3.05793 3.05788 3.52524 2.64629 2.83311 2.36559 1.89280 2.36341 2.67206 2.69636 2.71684 2.50677 2.89354 2.84645 2.08653 2.08653 2.68599 2.68564 2.80621 2.66255 2.06221 2.65750 2.06281 2.65078 2.65415 2.06765 2.06753 2.87964 2.08797 2.08802 2.08818 2.08491 2.08488 1.89204 1.89319 1.67289 2.10547 1.92495 1.92497 2.01737 1.87543 2.06353 1.96457 2.25508 1.87674 1.78586 1.93987 1.94001 1.97189 1.97209 1.85627 2.10006 2.07181 2.11130 2.20661 2.25481 1.82176 1.97584 2.09977 2.20757 2.08308 2.09863 2.10147 2.08911 2.08486 2.10922 2.06370 2.06205 2.15734 2.06499 2.11072 2.10736 2.06052 2.11535 2.10720 2.16990 1.89687 2.21642 1.86626 1.88449 1.88399 1.96886 1.96866 1.88805 1.91191 1.93940 1.93904 1.88872 1.88889 1.89447 1.15151 -1.16346 3.13546 1.57989 -1.57588 -2.74672 0.38069 -0.37795 2.74946 0.00006 3.14156 -3.13034 -1.00715 1.03018 3.14110 0.00015 3.14050 0.00480 -0.00186 -3.13756 3.14130 -0.00045 0.00045 -3.14131 0.00024 -3.14139 -3.14123 0.00054 1.03251 -2.10891 -1.03147 2.11029 -0.00050 3.14113 2.08667 -1.05489 -2.08793 1.05370 3.13926 0.00092 -0.00837 3.13648 -3.13940 -0.00116 0.00813 -3.13682 -3.13783 0.00367 0.00373 -3.13796 0.00586 3.13126 -3.13899 -0.01359 -0.00535 -3.13018 3.13965 0.01482 3.12319 -0.00225 -0.00340 -3.12884 -3.12347 0.00144 0.00313 3.12804 -3.14138 -1.05538 1.05582 1.07275 -3.12444 -1.01324 -1.07304 1.01295 3.12416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.001599 0.000304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.263216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 4 5 8 8 8 9 10 10 10 10 11 11 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 4 6 7 16 19 20 12 33 19 9 11 12 13 12 13 22 23 14 15 19 17 24 18 25 17 18 26 27 21 28 29 30 31 32 1.8603 1.6181 1.6182 1.8654 1.4004 1.4992 1.2518 1.0016 1.2507 1.414 1.4268 1.4377 1.3265 1.5312 1.5062 1.1041 1.1041 1.4214 1.4212 1.485 1.4089 1.0913 1.4063 1.0916 1.4027 1.4045 1.0942 1.0941 1.5238 1.1049 1.1049 1.105 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 7 19 1 9 9 11 8 12 12 12 13 13 22 8 8 14 3 3 8 9 9 10 11 11 17 11 11 18 1 1 17 14 14 16 15 15 16 2 2 5 2 2 2 21 21 28 20 20 20 30 30 31 1 1 1 1 1 1 2 4 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 16 7 16 16 20 33 11 12 12 13 13 22 23 22 23 23 14 15 15 8 10 10 10 19 19 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 5 13 13 21 28 29 28 29 29 30 31 32 31 32 32 108.4067 108.47 95.8562 120.6357 110.2907 110.2877 115.5851 107.4515 118.2316 112.5602 129.2082 107.5289 102.3233 111.1453 111.1551 112.9786 112.9943 106.3563 120.3252 118.7042 120.9698 126.4283 129.1926 104.3792 113.2084 120.3072 126.4844 119.351 120.2392 120.4095 119.6961 119.4507 120.8529 118.2388 118.1489 123.6069 118.3153 120.9405 120.7376 118.059 121.2025 120.7314 124.3254 108.6842 126.9904 106.9301 107.9733 107.9458 112.8071 112.796 108.1756 109.545 111.1187 111.0977 108.2156 108.2253 108.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 16 4 4 6 6 7 7 20 20 19 19 19 11 12 9 9 12 12 9 9 11 11 8 8 13 13 22 22 23 23 12 12 22 22 23 23 8 8 15 15 8 8 14 14 9 9 10 10 11 11 24 24 11 11 25 25 1 1 18 18 1 1 17 17 2 2 2 28 28 28 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 4 4 4 16 16 16 16 16 16 19 19 20 20 20 9 9 11 11 11 11 12 12 12 12 13 13 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 33 33 33 17 18 17 18 17 18 5 13 21 28 29 13 13 14 15 14 15 3 10 3 10 10 19 3 8 3 8 3 8 9 19 9 19 9 19 17 24 17 24 18 25 18 25 2 5 2 5 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 30 31 32 30 31 32 30 31 65.9923 -66.6466 179.6663 90.5507 -90.2652 -157.3422 21.8419 -21.6251 157.559 0.0089 179.9939 -179.3626 -57.7128 59.0162 179.9899 0.0254 179.9563 0.291 -0.086 -179.7513 179.9799 -0.0337 0.0203 -179.9933 -0.0051 -179.9959 -179.9865 0.0276 59.1538 -120.8321 -59.1035 120.9106 -0.0147 179.9753 119.5694 -60.4405 -119.6183 60.3717 179.8631 0.0479 -0.4792 179.7055 -179.8699 -0.0659 0.467 -179.729 -179.7989 0.1856 0.2116 -179.8039 0.3356 179.4081 -179.8494 -0.777 -0.3092 -179.3451 179.8897 0.8537 178.9401 -0.1343 -0.1961 -179.2705 -178.9549 0.0858 0.182 179.2227 -179.9937 -60.475 60.4888 61.4571 -179.0242 -58.0604 -61.4848 58.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2031999999998 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.114109 0.000000 6.878416 5.155244 0.000000 1.635010 10.561327 7.454004 0.000000 9.290807 2.325265 5.814967 9.908613 0.000000 1.455963 10.514789 7.816581 2.486044 9.387511 0.000000 1.454701 10.826205 7.007316 2.503082 10.143201 2.528691 0.000000 5.930349 4.349608 2.371397 6.553275 4.174155 6.528622 6.505353 0.000000 6.708855 3.461093 3.509825 7.305156 2.875705 7.072815 7.467309 1.375276 0.000000 8.179991 2.759977 2.431657 8.753128 3.650482 8.818283 8.635040 2.297949 2.345854 0.000000 4.535328 5.674900 3.017096 5.209880 5.225386 5.173915 5.151320 1.395021 2.389024 3.667624 0.000000 6.862173 4.150115 1.219532 7.455897 4.622914 7.624800 7.219210 1.401418 2.329303 1.504656 2.500383 0.000000 7.907784 2.290663 3.492033 8.483794 2.357055 8.332561 8.578795 2.126816 1.290546 1.484584 3.441298 2.297862 0.000000 4.023726 6.720722 2.861337 4.707836 6.514306 4.982039 4.302787 2.415990 3.665283 4.373158 1.394755 2.932965 4.538690 0.000000 4.023461 6.193596 4.397105 4.707677 5.280817 4.324771 4.961299 2.416109 2.762638 4.667378 1.394914 3.745082 4.029811 2.415998 0.000000 1.745637 8.393312 5.266448 2.687207 7.663919 2.595789 2.577892 4.184711 5.001223 6.439364 2.789690 5.147925 6.176795 2.416080 2.415952 0.000000 2.725599 8.018117 4.183693 3.493202 7.625755 3.847676 2.927104 3.690504 4.804876 5.756001 2.415859 4.327445 5.809910 1.394884 2.789712 1.394949 0.000000 2.725250 7.581749 5.352649 3.492975 6.603288 2.947522 3.829987 3.690621 4.157523 5.982621 2.416006 4.914308 5.421717 2.789805 1.394888 1.394816 2.415997 0.000000 9.129575 1.347608 4.881745 9.680235 1.219281 9.414965 9.893767 3.556948 2.433393 2.583883 4.791223 3.727160 1.474905 5.971421 5.137273 7.431993 7.197056 6.521628 0.000000 11.381497 1.430466 6.569874 11.809497 2.765404 11.692993 12.153884 5.721686 4.710838 4.164479 7.012922 5.576188 3.624460 8.113212 7.403706 9.681915 9.386379 8.780373 2.348956 0.000000 12.424001 2.397586 7.093988 12.762656 4.250881 12.852276 13.135685 6.663601 5.838140 4.825092 7.996212 6.269048 4.671350 8.967060 8.534676 10.709092 10.285016 9.910305 3.643386 1.513816 0.000000 8.784437 3.023760 2.810523 9.496942 3.869703 9.391828 9.137153 3.030362 3.062179 1.091470 4.341584 2.149494 2.135128 4.957231 5.350163 7.060501 6.330465 6.642693 2.910747 4.280904 4.900819 0.000000 8.779928 2.620114 2.798917 9.186442 4.114770 9.496803 9.246188 3.027045 3.064959 1.091505 4.337363 2.141618 2.141762 4.950117 5.348625 7.055997 6.323844 6.640426 2.920399 3.967348 4.327430 1.812446 0.000000 4.826801 6.759199 2.178566 5.446735 6.871866 5.900631 4.853658 2.721461 4.088893 4.187809 2.194830 2.683282 4.704296 1.080814 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1S|2S|33 H 1S|2S 0.74092 1.22756 0.97485 1.00654 1.16668 0.35221 1.80085 1.80124 1.79673 0.20781 0.20668 0.20890 0.76554 0.77148 0.70776 0.44673 0.22482 0.41453 1.13230 0.85932 0.94881 0.87478 1.02378 1.21294 1.22681 0.14608 0.38845 0.41643 1.13246 0.85919 0.97500 0.84118 1.29986 1.09142 1.01132 0.38804 0.22547 0.35297 1.13234 0.85942 0.93957 0.94458 1.25788 1.19998 1.00696 0.52194 0.42685 0.29332 1.13250 0.85915 0.97854 0.84698 1.29894 1.06289 1.02900 0.42697 0.22109 0.33138 1.13255 0.85903 0.96017 1.00923 1.23623 0.99191 1.17567 0.46162 0.29720 0.41809 1.13258 0.85899 0.96449 1.01575 1.20587 1.03900 1.15049 0.42641 0.32549 0.40596 1.15916 0.83089 0.83420 0.71110 0.98824 0.95063 1.16088 0.12136 0.06757 0.42613 1.15995 0.82995 0.91138 0.80767 0.93536 1.06977 0.85990 -0.02709 0.15707 0.24830 1.17408 0.81411 0.72720 0.66290 0.91178 0.88903 0.95955 0.14363 0.07483 0.29624 1.17431 0.81401 0.77161 0.24665 0.82738 0.97452 0.81529 -0.08276 -0.18885 0.19324 1.17444 0.81401 0.79126 0.21656 0.91671 0.85885 0.75432 0.06788 0.09493 0.14545 1.17427 0.81392 0.77279 0.37578 0.90379 0.91271 0.79642 -0.00505 0.05901 0.18179 1.17428 0.81403 0.75119 0.54791 0.91955 0.96888 0.76837 -0.00786 0.15909 0.22875 1.17429 0.81403 0.75012 0.55000 0.93919 0.93622 0.77425 0.06666 0.13886 0.22325 1.17421 0.81389 0.74726 0.56576 0.85589 0.95668 0.86690 -0.06334 0.06219 0.25583 1.17436 0.81396 0.75398 0.55973 0.94593 0.93961 0.73858 0.01443 0.07755 0.20352 1.17435 0.81399 0.75267 0.53915 0.92407 0.95707 0.74759 -0.07171 0.13912 0.22305 1.17443 0.81392 0.80337 0.16433 0.87146 0.86601 0.78457 0.10562 0.08947 0.13434 1.17431 0.81424 0.74961 0.57658 0.73443 0.90917 0.98099 0.01195 0.10921 0.16508 1.17418 0.81434 0.72648 0.67512 0.90539 0.91119 0.92367 0.16941 0.18208 0.19776 0.50388 0.19667 0.50129 0.18901 0.50907 0.17181 0.51122 0.19115 0.51147 0.20337 0.51293 0.20344 0.51706 0.24860 0.51682 0.24953 0.51088 0.26437 0.51228 0.25596 0.51228 0.25797 0.47065 0.13169 -10.3909 0.0354 3.2247 10.8799 -144.3690 -139.3401 -126.1128 -6.6046 6.8113 -8.9449 -7.7617 -2.7328 10.4945 -6.6046 6.8113 -8.9449 -699.8021 -1.0797 -4.0567 -20.1986 4.1651 72.8791 -37.0524 -0.0467 16.7623 -8.6909 -13620.5576 -1341.8900 -331.9550 167.5418 95.8104 85.8885 -23.0838 41.1909 -21.1132 -2474.8401 -2183.7251 -252.9917 -195.0738 31.1801 -39.1785 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 0 300.2031999999998 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.415544 0.000000 7.079731 5.348146 0.000000 1.860289 10.782784 7.510649 0.000000 9.340750 2.345302 6.042420 9.710397 0.000000 1.618126 10.853094 8.162160 2.824889 9.484553 0.000000 1.618234 11.279291 7.329410 2.826090 10.446118 2.811704 0.000000 6.063009 4.529622 2.402404 6.537362 4.289093 6.786126 6.795614 0.000000 6.832967 3.589605 3.573200 7.274943 2.910560 7.291992 7.769543 1.414000 0.000000 8.378681 2.831549 2.516745 8.785293 3.834110 9.124948 8.997109 2.346257 2.367116 0.000000 4.636315 5.887197 3.084608 5.182310 5.300874 5.410365 5.410621 1.426846 2.438042 3.754993 0.000000 7.071636 4.290909 1.251813 7.510106 4.798842 7.963104 7.573399 1.437725 2.371991 1.531171 2.587760 0.000000 8.088200 2.344878 3.598779 8.498374 2.450346 8.601302 8.938962 2.211095 1.326526 1.506246 3.543055 2.365953 0.000000 4.127884 6.979459 2.955098 4.703608 6.650388 5.245713 4.534146 2.470662 3.745569 4.506817 1.421372 3.055436 4.680261 0.000000 4.123852 6.360727 4.483288 4.697365 5.234470 4.531095 5.242349 2.450215 2.778309 4.730733 1.421191 3.831739 4.089228 2.473672 0.000000 1.865420 8.579880 5.349366 2.765612 7.634414 2.862106 2.862138 4.197732 5.012807 6.516307 2.771000 5.235814 6.243516 2.414052 2.410064 0.000000 2.814890 8.279933 4.300949 3.519707 7.720470 4.103894 3.145319 3.751346 4.880837 5.897312 2.443077 4.462970 5.948307 1.408941 2.843337 1.402733 0.000000 2.815055 7.764090 5.464975 3.516548 6.539294 3.144964 4.105466 3.738154 4.184436 6.069318 2.444908 5.026182 5.494519 2.849294 1.406271 1.404520 2.474122 0.000000 9.239068 1.400365 5.028740 9.620631 1.250681 9.580934 10.203112 3.630095 2.439850 2.670917 4.860305 3.822543 1.484958 6.092810 5.131060 7.440015 7.300106 6.517768 0.000000 11.692146 1.499191 6.842944 12.039484 2.771499 12.014791 12.630774 5.949438 4.875604 4.327631 7.260324 5.788516 3.738919 8.415980 7.584565 9.886657 9.682954 8.968140 2.453949 0.000000 12.841454 2.429023 7.338820 13.183608 4.260421 13.271341 13.675376 6.902239 6.018568 4.922340 8.287658 6.452140 4.758074 9.314086 8.788455 11.001150 10.649006 10.190718 3.727393 1.523831 0.000000 9.025670 2.871929 2.894561 9.589993 4.225504 9.746310 9.538860 3.114212 3.129650 1.104143 4.467395 2.187087 2.187790 5.122308 5.459042 7.181639 6.509088 6.776270 3.035648 4.276415 4.662360 0.000000 9.031686 2.874280 2.894455 9.249020 4.224027 9.857498 9.650349 3.114846 3.130102 1.104143 4.467995 2.187212 2.187982 5.123266 5.461603 7.182555 6.509147 6.777744 3.035474 4.278071 4.671810 1.767740 0.000000 4.990217 6.957299 2.211562 5.499215 6.994542 6.215583 5.135959 2.706828 4.111276 4.263026 2.184830 2.732411 4.786627 1.091272 3.460313 3.410942 2.175436 3.940511 6.262113 8.440180 9.179770 4.783398 4.784381 0.000000 4.992870 5.805236 4.979880 5.497927 4.379272 5.142201 6.217586 2.660276 2.389908 4.656111 2.176437 4.095713 3.697280 3.455161 1.091589 3.411322 3.934713 2.177990 4.480552 6.900897 8.202638 5.385329 5.389026 4.351741 0.000000 2.930153 9.162786 4.734022 3.586315 8.744482 4.415916 2.697932 4.649169 5.869622 6.641131 3.443848 5.142234 6.860222 2.183461 3.937192 2.175713 1.094152 3.457865 8.257143 10.597760 11.489490 7.195196 7.197850 2.523907 5.028660 0.000000 2.929584 8.331886 6.511128 3.580533 6.846198 2.697539 4.416773 4.630840 4.833369 6.908619 3.446356 5.986688 6.159764 3.943060 2.183758 2.177206 3.457483 1.094089 7.013456 9.428247 10.734785 7.616800 7.621705 5.034314 2.532924 4.348376 0.000000 11.759329 2.119121 7.295906 12.236485 2.697340 11.955390 12.718516 6.215817 5.056452 4.812124 7.456184 6.198294 4.052424 8.667012 7.655859 9.993724 9.882741 9.007458 2.694288 1.104905 2.201857 4.658188 4.984764 8.768680 6.902684 10.828658 9.391994 0.000000 11.775929 2.118783 7.292978 11.979866 2.714743 12.062006 12.812982 6.221696 5.066081 4.809175 7.464473 6.197889 4.057477 8.673075 7.670124 10.005159 9.890095 9.021874 2.703392 1.104931 2.201739 4.980123 4.650130 8.771487 6.920548 10.836369 9.411731 1.789783 0.000000 13.793806 3.399660 8.439913 14.125463 4.898570 14.156810 14.674058 7.922526 6.961127 6.007972 9.286814 7.534613 5.744208 10.356635 9.706165 11.968751 11.673842 11.099003 4.584044 2.160968 1.105016 5.748564 5.756460 10.256524 9.053763 12.537034 11.583769 2.549311 2.549338 0.000000 12.888992 2.687216 7.122922 13.107384 4.691686 13.428256 13.694697 6.902615 6.142170 4.818200 8.303215 6.326710 4.857084 9.249175 8.901948 11.037797 10.605277 10.302165 4.015770 2.179627 1.103281 4.667386 4.328218 9.040734 8.390382 11.401528 10.902803 3.116660 2.550823 1.788990 0.000000 12.873376 2.687011 7.125401 13.342102 4.681329 13.332077 13.605820 6.896829 6.133776 4.820613 8.295289 6.326588 4.852385 9.243000 8.889221 11.026976 10.597940 10.289110 4.009235 2.179351 1.103264 4.321355 4.685672 9.037508 8.375242 11.393711 10.885359 2.550810 3.116382 1.789085 1.791299 0.000000 2.362535 11.772320 8.469342 1.001637 10.652269 3.035469 3.041865 7.535137 8.259979 9.785966 6.171734 8.501738 9.492102 5.656867 5.648356 3.664715 4.414840 4.408675 10.597265 13.015884 14.173359 10.585087 10.244953 6.419844 6.415582 4.344042 4.332627 13.200475 12.938444 15.108044 14.097880 14.338515 0.000000 0.8575517 0.0909407 0.0842149 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9232 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1421.03651000164 -1420.51622934757 0.520280654068 -1421.42011258925 -0.903883241678 -1421.54874401208 -0.128631422832 -1421.75113573104 -0.202391718956 -1421.77977950294 -0.028643771903 -1421.78504758732 -0.005268084379 -1421.78562288233 -0.000575295008 -1421.78573994374 -0.000117061409 -1421.78574959018 -0.000009646448 -1421.78570742797 0.000042162219 -1421.78570701072 0.000000417246 -1421.78570773246 -0.000000721746 -1421.78570780474 -0.000000072275 -1421.78570785319 -0.000000048451 -1421.78570785640 -0.000000003212 -1421.78570785654 -0.000000000139 -1421.78570785658 -0.000000000042 -1421.78570785656 0.000000000020 -1421.78570786 19 1.418946148138e+03 -6.863371623623e+03 2.261036733456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08810826e+00 1.39091609e-02 1.26870004e+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 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.074713734 0.010505898 0.024383088 -0.005457480 0.019996391 0.009184558 0.027495180 0.045270422 0.001443022 0.020457732 0.009117869 0.085233252 -0.017721735 -0.047444498 -0.016965100 0.031604769 -0.154434115 -0.063568324 0.079096663 0.131559732 -0.051742565 0.027105732 0.008129156 0.000564972 0.008940759 -0.026030632 -0.000575992 0.004736218 -0.006261083 0.002132254 -0.001843237 0.001050149 0.000119819 -0.027962446 -0.013637510 -0.002568752 -0.042770693 0.004622289 0.001173292 0.016533885 0.015503693 0.000356848 0.003519202 -0.019002275 -0.000165860 -0.041706410 0.007694588 0.004623507 0.003050767 0.004718219 0.001136308 -0.001437630 -0.008329295 0.002198941 0.047077839 0.021260903 0.002666738 -0.033861170 -0.011271908 0.003993143 0.004037983 0.007964788 0.002727606 -0.006660536 0.007562166 -0.002333602 -0.007860688 0.005783710 0.001083952 -0.009760190 0.003479658 -0.000489339 -0.006494422 0.000769699 -0.000596525 0.005505072 0.002543500 -0.000908476 0.004072210 -0.005008411 -0.001878786 0.000287519 -0.004795321 -0.006259332 0.002089194 -0.007478265 -0.000317450 -0.005101695 -0.003393932 -0.000167954 0.000363215 -0.000064354 0.006581223 -0.002566750 0.004859396 -0.003719859 -0.000055122 -0.005240627 0.002655392 0.154434115 0.029712954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.88065430334 -1421.88066702021 -0.000012716864 -1421.88066622321 0.000000796994 -1421.88066720727 -0.000000984061 -1421.88066721152 -0.000000004246 -1421.88066723157 -0.000000020056 -1421.88066723426 -0.000000002687 -1421.88066723435 -0.000000000091 -1421.88066723439 -0.000000000034 -1421.88066723440 -0.000000000014 -1421.88066723 10 1.416304534274e+03 -6.745547793776e+03 2.204438890862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 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 -88.323196 -18.832373 -18.804385 -18.793613 -18.786803 -18.786784 -18.786267 -14.118594 -14.092415 -10.059550 -10.054116 -9.997546 -9.995620 -9.978335 -9.975967 -9.961032 -9.951224 -9.951100 -9.942332 -9.941994 -9.914272 -7.913712 -5.933292 -5.932382 -5.930855 -1.033730 -1.022881 -1.005836 -0.982113 -0.956056 -0.919835 -0.902770 -0.850552 -0.810414 -0.751501 -0.739082 -0.721375 -0.719673 -0.669771 -0.640942 -0.616665 -0.590529 -0.579968 -0.551568 -0.528910 -0.500486 -0.490409 -0.483103 -0.482709 -0.474383 -0.456526 -0.456032 -0.439767 -0.426425 -0.424010 -0.416309 -0.410704 -0.410003 -0.402606 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0.695196 0.696482 0.700513 0.703697 0.729972 0.733364 0.758288 0.762971 0.781879 0.784720 0.789426 0.799877 0.813221 0.822694 0.826307 0.828817 0.845045 0.867808 0.883605 0.896035 0.908313 0.926133 0.931881 0.948499 0.954621 0.990962 1.002156 1.027412 1.041678 1.044206 1.060268 1.063228 1.065938 1.075321 1.080288 1.103738 1.212857 1.224678 1.243905 1.259584 1.295748 1.336588 1.361647 1.386535 1.398316 1.448001 1.472518 1.588985 1.640176 1.673831 1.712925 5.005240 5.044954 5.079302 7.306174 22.249469 22.311611 22.416440 22.468296 22.517219 22.539376 22.566001 22.592488 22.597685 22.628636 22.686386 22.743496 31.440732 31.488274 41.351381 41.407790 41.446089 41.481159 41.507007 41.521418 191.539254 121.098370 29.115819 29.119354 29.116767 29.118377 29.118388 29.116962 22.044364 22.046073 15.956182 15.956648 15.952728 15.956434 15.959682 15.952793 15.953554 15.954188 15.954526 15.954021 15.954224 15.956512 18.407956 17.470618 17.476576 17.477085 2.400345 2.187479 2.582249 2.495024 2.812540 2.776305 2.868917 1.788425 1.750017 1.789060 1.761535 1.712854 1.641237 2.098344 1.883549 1.770436 1.884757 1.624627 1.638047 1.555045 1.744961 1.793654 1.298294 1.674863 2.232130 1.531416 1.160464 1.557651 1.832094 1.846858 1.853018 1.219331 2.017235 2.157857 1.354467 1.846692 1.629763 1.289631 2.190831 1.298398 1.560809 1.396208 1.345781 2.020684 2.047558 1.537528 2.176848 2.243218 2.276063 2.218390 1.316827 2.321279 2.321002 2.477085 2.408546 1.745836 2.047773 3.209536 2.188604 1.427056 2.625199 2.436716 2.412573 2.734565 3.030227 2.494254 2.232694 1.506017 1.579477 1.268497 1.919775 1.444254 1.230940 2.119283 1.943858 1.174145 1.515095 1.468524 1.147123 1.670667 1.986416 1.668121 1.554510 1.592970 1.185014 1.627466 1.212331 1.678365 1.620034 1.686428 1.144273 1.188147 2.089055 2.037582 1.417492 1.460026 1.500956 1.541784 1.759725 1.612959 1.260605 1.532027 1.450992 1.499692 1.335578 1.768371 1.950445 1.524018 2.297817 2.060362 2.041100 1.758892 1.939012 2.886425 2.328148 2.190839 1.599194 2.187970 2.538199 2.053799 1.792076 2.355464 2.551149 1.688906 2.625997 2.571559 2.574575 2.656803 2.743052 2.590175 2.315199 2.215240 2.317192 3.156276 2.500444 2.516488 2.440510 2.388511 2.267881 2.099544 2.477126 2.602517 2.533250 2.597548 2.434306 2.578794 2.465852 2.440963 2.546585 2.542690 2.603074 2.647914 2.749930 2.712943 2.632045 2.544894 2.818537 3.013414 2.970825 2.906382 2.713472 2.747834 2.833213 3.020664 2.990298 3.029608 2.950933 2.903509 2.959760 2.758466 2.472564 2.651188 2.855977 2.616670 2.990160 2.947890 2.822488 3.146441 2.773261 2.670252 3.194638 4.341227 3.013693 3.567908 3.819840 4.255379 3.118010 4.097320 4.801367 5.049690 5.055317 5.340432 13.805828 13.876579 13.877693 29.715612 57.408759 57.417543 57.404304 57.404900 57.410605 57.406858 57.399758 57.394052 57.383241 57.378804 57.397749 57.384160 80.090318 80.047465 105.861237 105.855594 105.853026 105.849302 105.843578 105.841516 495.325249 1.416304534274D+03 PT6005.200S 2017-06-11T19:25:29.000+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 S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 1.178176 -0.229724 -0.176926 -0.582842 -0.187444 -0.541705 -0.525038 -0.250161 0.047731 -0.653355 0.454601 0.165596 0.014582 -0.324204 -0.366873 -0.235262 -0.221655 -0.199345 0.192477 -0.225574 -0.679618 0.299449 0.309694 0.319119 0.297624 0.285157 0.283631 0.234336 0.233647 0.224745 0.231760 0.229744 0.397657 0.00000 -18.78678 -18.78627 -14.11859 -14.09241 -10.05955 -10.05412 -9.99755 -9.99562 -9.97834 -9.97597 -9.96103 -9.95122 -9.95110 -9.94233 -9.94199 -9.91427 -7.91371 -5.93329 -5.93238 -5.93085 -1.03373 -1.02288 -1.00584 -0.98211 -0.95606 -0.91983 -0.90277 -0.85055 -0.81041 -0.75150 -0.73908 -0.72138 -0.71967 -0.66977 -0.64094 -0.61666 -0.59053 -0.57997 -0.55157 -0.52891 -0.50049 -0.49041 -0.48310 -0.48271 -0.47438 -0.45653 -0.45603 -0.43977 -0.42642 -0.42401 -0.41631 -0.41070 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0.81322 0.82269 0.82631 0.82882 0.84505 0.86781 0.88361 0.89604 0.90831 0.92613 0.93188 0.94850 0.95462 0.99096 1.00216 1.02741 1.04168 1.04421 1.06027 1.06323 1.06594 1.07532 1.08029 1.10374 1.21286 1.22468 1.24391 1.25958 1.29575 1.33659 1.36165 1.38654 1.39832 1.44800 1.47252 1.58899 1.64018 1.67383 1.71293 5.00524 5.04495 5.07930 7.30617 22.24947 22.31161 22.41644 22.46830 22.51722 22.53938 22.56600 22.59249 22.59769 22.62864 22.68639 22.74350 31.44073 31.48827 41.35138 41.40779 41.44609 41.48116 41.50701 41.52142 191.53925 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 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 -88.32320 -18.83237 -18.80438 -18.79361 -18.78680 -18.78678 -18.78627 -14.11859 -14.09241 -10.05955 -10.05412 -9.99755 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22732 0.97818 1.00471 1.16368 0.54206 1.79837 1.79669 1.79481 0.20895 0.20768 0.21022 0.71684 0.71125 0.65869 0.50350 0.26831 0.47481 1.13242 0.85926 0.95204 0.90216 0.97769 1.18143 1.24924 0.15957 0.39013 0.47181 1.13254 0.85913 0.97875 0.85696 1.27699 1.08447 1.01136 0.39091 0.24424 0.36234 1.13266 0.85919 0.96530 0.95938 1.06984 1.32253 0.94366 0.36638 0.56912 0.37965 1.13256 0.85911 0.98045 0.86078 1.30986 1.04600 1.01002 0.43917 0.20446 0.36869 1.13289 0.85885 0.98453 1.01182 1.23832 0.88029 1.13692 0.49896 0.31552 0.44395 1.13289 0.85885 0.98459 1.01173 1.15131 0.95971 1.14440 0.45415 0.35614 0.44794 1.15929 0.83085 0.83384 0.75443 0.96683 0.93223 1.14529 0.13673 0.09140 0.43015 1.16007 0.82985 0.91567 0.83905 0.92236 1.05111 0.84150 -0.00640 0.17074 0.25865 1.17415 0.81415 0.72472 0.69075 0.89375 0.87784 0.95573 0.13064 0.07987 0.28031 1.17439 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0.25121 0.50646 0.27350 0.50850 0.26028 0.50848 0.26023 0.47387 0.14317 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 S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.992866 -0.275742 -0.197694 -0.567705 -0.211104 -0.502056 -0.501711 -0.281045 0.017399 -0.621920 0.439233 0.191782 0.062569 -0.324512 -0.347232 -0.078293 -0.223704 -0.205739 0.196627 -0.217105 -0.670644 0.300594 0.300505 0.312962 0.302910 0.284205 0.285624 0.236892 0.236519 0.220046 0.231218 0.231289 0.382968 0.00000 -3.18813004e+00 5.35804391e-01 6.66234884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1034 1.3619 1.6934 8.3897 -115.6722 -143.1788 -130.5640 -2.9250 11.5496 -1.9633 14.1328 -13.3738 -0.7590 -2.9250 11.5496 -1.9633 -466.5894 17.8542 -27.1353 -31.3401 8.6118 108.2035 -57.5882 9.9728 -4.5637 -14.3722 -12081.0047 -1527.6633 -313.2433 195.5944 924.9876 168.9024 -21.9954 209.5452 -8.6192 -2662.5762 -2302.6359 -278.6447 -113.3455 114.8344 39.4841 0 -1421.8806672 3.802E-9 1.961E-5 10.5073901,-9.9430832,-0.5643069,-2.1747013,8.5868343,-1.4596481 C01 [X(C12H12N2O6S1)] -3.18813 0.5358044 0.6662349 @ 0.000048256 0.000110183 -0.000021853 0.000016317 0.000001923 0.000006374 0.000000695 0.000008190 0.000002875 0.000008802 -0.000004130 0.000018003 -0.000003489 0.000023937 0.000004832 0.000009062 -0.000062720 -0.000020321 -0.000032019 -0.000055382 0.000027033 -0.000034091 0.000008462 0.000009282 0.000005890 0.000016280 -0.000026211 -0.000019995 0.000019298 -0.000010847 0.000010790 -0.000004191 0.000008106 0.000035132 -0.000026387 -0.000008948 0.000017331 -0.000014128 0.000027442 -0.000026410 -0.000007980 -0.000004336 -0.000018510 0.000018508 0.000011402 -0.000034021 0.000002041 0.000005028 0.000020696 -0.000008521 -0.000000553 0.000023032 -0.000001096 -0.000009820 -0.000012500 -0.000028721 -0.000013598 -0.000009359 -0.000014680 -0.000003242 -0.000002774 0.000000505 -0.000001730 0.000002480 0.000004439 -0.000001205 0.000001648 -0.000003595 -0.000000194 0.000006124 0.000005065 0.000002189 0.000003997 -0.000005830 -0.000000754 -0.000005719 0.000005247 0.000000618 -0.000006105 -0.000003872 0.000001962 0.000000247 0.000002464 -0.000001126 -0.000000708 0.000003110 0.000000750 0.000000659 0.000000961 -0.000000922 -0.000000052 0.000005248 0.000000416 -0.000000404 0.000005496 -0.000003155 -0.000005003 -0.000000125 0.000002504 300.2031999999998 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000080814 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2031999999998 0 1 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-581.inp" -scrdir="/scratch/" chk=000080814-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 000080814 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000027 0.013528 0.004298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.755782e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.9237030905 242 564 242 81 81 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 33 33 33 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 0 300.2031999999998 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.415545 0.000000 7.079732 5.348146 0.000000 1.860289 10.782785 7.510649 0.000000 9.340750 2.345301 6.042420 9.710397 0.000000 1.618127 10.853093 8.162160 2.824890 9.484553 0.000000 1.618233 11.279291 7.329410 2.826090 10.446118 2.811704 0.000000 6.063010 4.529622 2.402403 6.537362 4.289092 6.786126 6.795614 0.000000 6.832967 3.589605 3.573200 7.274943 2.910560 7.291992 7.769543 1.414000 0.000000 8.378681 2.831549 2.516745 8.785293 3.834109 9.124948 8.997109 2.346257 2.367116 0.000000 4.636315 5.887198 3.084607 5.182310 5.300874 5.410365 5.410621 1.426847 2.438042 3.754993 0.000000 7.071636 4.290910 1.251812 7.510107 4.798842 7.963104 7.573400 1.437725 2.371991 1.531171 2.587761 0.000000 8.088201 2.344878 3.598779 8.498374 2.450345 8.601302 8.938963 2.211095 1.326526 1.506247 3.543055 2.365954 0.000000 4.127883 6.979460 2.955098 4.703608 6.650388 5.245713 4.534146 2.470663 3.745569 4.506818 1.421372 3.055436 4.680262 0.000000 4.123852 6.360727 4.483288 4.697365 5.234470 4.531094 5.242349 2.450215 2.778309 4.730734 1.421191 3.831739 4.089229 2.473672 0.000000 1.865420 8.579880 5.349366 2.765613 7.634414 2.862106 2.862138 4.197732 5.012807 6.516307 2.770999 5.235814 6.243516 2.414052 2.410063 0.000000 2.814890 8.279933 4.300949 3.519707 7.720470 4.103894 3.145319 3.751346 4.880837 5.897312 2.443077 4.462970 5.948307 1.408941 2.843336 1.402733 0.000000 2.815056 7.764090 5.464975 3.516548 6.539294 3.144964 4.105467 3.738154 4.184436 6.069318 2.444908 5.026182 5.494519 2.849294 1.406270 1.404521 2.474122 0.000000 9.239068 1.400366 5.028739 9.620630 1.250680 9.580934 10.203112 3.630094 2.439849 2.670916 4.860305 3.822543 1.484957 6.092810 5.131059 7.440014 7.300106 6.517767 0.000000 11.692146 1.499191 6.842944 12.039484 2.771499 12.014791 12.630775 5.949438 4.875604 4.327631 7.260325 5.788516 3.738918 8.415980 7.584566 9.886658 9.682954 8.968140 2.453950 0.000000 12.841454 2.429023 7.338819 13.183608 4.260421 13.271340 13.675376 6.902239 6.018568 4.922340 8.287658 6.452140 4.758074 9.314086 8.788455 11.001150 10.649006 10.190718 3.727393 1.523831 0.000000 9.025671 2.871929 2.894560 9.589993 4.225504 9.746310 9.538860 3.114212 3.129651 1.104143 4.467395 2.187087 2.187790 5.122308 5.459043 7.181639 6.509088 6.776270 3.035649 4.276415 4.662360 0.000000 9.031686 2.874280 2.894455 9.249020 4.224026 9.857498 9.650349 3.114846 3.130102 1.104143 4.467995 2.187212 2.187982 5.123266 5.461603 7.182555 6.509147 6.777743 3.035473 4.278071 4.671810 1.767740 0.000000 4.990217 6.957300 2.211563 5.499215 6.994543 6.215583 5.135959 2.706828 4.111277 4.263026 2.184830 2.732411 4.786628 1.091273 3.460313 3.410942 2.175436 3.940512 6.262113 8.440181 9.179771 4.783398 4.784382 0.000000 4.992870 5.805237 4.979880 5.497927 4.379273 5.142201 6.217585 2.660276 2.389908 4.656111 2.176437 4.095714 3.697281 3.455161 1.091589 3.411322 3.934713 2.177989 4.480552 6.900898 8.202639 5.385329 5.389027 4.351741 0.000000 2.930153 9.162786 4.734022 3.586315 8.744482 4.415916 2.697932 4.649169 5.869622 6.641131 3.443847 5.142233 6.860222 2.183460 3.937191 2.175713 1.094152 3.457865 8.257142 10.597760 11.489490 7.195196 7.197850 2.523907 5.028659 0.000000 2.929585 8.331886 6.511128 3.580533 6.846198 2.697539 4.416773 4.630840 4.833369 6.908619 3.446356 5.986688 6.159764 3.943060 2.183758 2.177206 3.457483 1.094088 7.013455 9.428247 10.734785 7.616800 7.621704 5.034314 2.532923 4.348375 0.000000 11.759330 2.119121 7.295906 12.236485 2.697340 11.955390 12.718516 6.215816 5.056452 4.812124 7.456184 6.198294 4.052424 8.667012 7.655860 9.993724 9.882741 9.007458 2.694288 1.104905 2.201857 4.658189 4.984764 8.768681 6.902685 10.828658 9.391994 0.000000 11.775929 2.118782 7.292978 11.979866 2.714743 12.062006 12.812982 6.221695 5.066081 4.809175 7.464474 6.197890 4.057477 8.673075 7.670124 10.005159 9.890095 9.021873 2.703392 1.104931 2.201740 4.980123 4.650130 8.771487 6.920548 10.836369 9.411730 1.789783 0.000000 13.793806 3.399659 8.439913 14.125463 4.898569 14.156810 14.674058 7.922526 6.961127 6.007972 9.286814 7.534613 5.744207 10.356635 9.706166 11.968751 11.673842 11.099003 4.584045 2.160967 1.105016 5.748564 5.756460 10.256524 9.053763 12.537034 11.583769 2.549311 2.549339 0.000000 12.888992 2.687216 7.122921 13.107384 4.691685 13.428255 13.694697 6.902614 6.142169 4.818199 8.303215 6.326709 4.857083 9.249174 8.901948 11.037796 10.605277 10.302165 4.015770 2.179626 1.103281 4.667385 4.328218 9.040734 8.390382 11.401527 10.902802 3.116659 2.550823 1.788989 0.000000 12.873376 2.687011 7.125401 13.342102 4.681329 13.332077 13.605820 6.896829 6.133776 4.820614 8.295290 6.326589 4.852385 9.243000 8.889221 11.026976 10.597939 10.289110 4.009236 2.179351 1.103265 4.321355 4.685672 9.037508 8.375243 11.393711 10.885359 2.550810 3.116382 1.789084 1.791299 0.000000 2.362535 11.772320 8.469342 1.001637 10.652269 3.035470 3.041864 7.535137 8.259979 9.785966 6.171733 8.501738 9.492102 5.656867 5.648356 3.664714 4.414840 4.408675 10.597264 13.015884 14.173358 10.585087 10.244953 6.419844 6.415581 4.344042 4.332626 13.200475 12.938443 15.108044 14.097879 14.338515 0.000000 C12H12N2O6S 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 0 300.2031999999998 AuxInfo=1/0/N:21,20,14,15,17,18,10,11,16,13,12,19,9,8,3,5,4,6,7,2,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,18.1,19.1/rA:33SOO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;;s1;s1;;s8;;s8;s3s8s10;s9s10;s11;s11;s1;s14s16;s15s16;s2s5s13;s2;s20;s10;s10;s14;s15;s17;s18;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8575517 0.0909407 0.0842149 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= 11935 NPrTT= 61202 LenC2= 9232 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1421.07630314039 -1420.01778387195 1.058519268443 -1421.11807630587 -1.100292433923 -1420.86663575123 0.251440554649 -1421.83696361918 -0.970327867954 -1421.81455626461 0.022407354570 -1421.84682656146 -0.032270296851 -1421.87821085051 -0.031384289053 -1421.88022807812 -0.002017227602 -1421.88049967941 -0.000271601292 -1421.88056290306 -0.000063223657 -1421.88057982623 -0.000016923169 -1421.88066805868 -0.000088232448 -1421.88065948063 0.000008578048 -1421.88066851568 -0.000009035042 -1421.88066872586 -0.000000210186 -1421.88066885376 -0.000000127895 -1421.88066887501 -0.000000021254 -1421.88066887684 -0.000000001826 -1421.88066887715 -0.000000000310 -1421.88066887719 -0.000000000040 -1421.88066887720 -0.000000000017 -1421.88066888 22 1.416304568680e+03 -6.745547827564e+03 2.204438886916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467299. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.74D+02 1.69D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.73D+02 3.12D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.25D+00 1.85D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.04D-03 5.64D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.33D-07 4.86D-05. 24 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.91D-11 5.66D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.58D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.153 0.371 186.338 -0.589 0.625 105.053 548.255 16.274 480.587 -16.728 5.429 213.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2304S 2017-06-11T19:35:13.000+02:00 -88.32319 -18.83238 -18.80438 -18.79362 -18.78680 -18.78678 -18.78627 -14.11859 -14.09241 -10.05955 -10.05412 -9.99755 -9.99562 -9.97834 -9.97597 -9.96103 -9.95122 -9.95110 -9.94233 -9.94200 -9.91427 -7.91371 -5.93329 -5.93238 -5.93085 -1.03373 -1.02288 -1.00584 -0.98211 -0.95606 -0.91983 -0.90277 -0.85055 -0.81041 -0.75150 -0.73908 -0.72138 -0.71967 -0.66977 -0.64094 -0.61667 -0.59053 -0.57997 -0.55157 -0.52891 -0.50048 -0.49041 -0.48310 -0.48271 -0.47438 -0.45653 -0.45603 -0.43977 -0.42643 -0.42401 -0.41631 -0.41070 -0.41000 -0.40261 -0.40176 -0.39385 -0.37846 -0.36943 -0.36674 -0.36280 -0.35805 -0.34753 -0.33887 -0.32906 -0.30123 -0.29604 -0.28834 -0.28125 -0.27692 -0.26644 -0.26611 -0.25985 -0.25962 -0.24852 -0.24578 -0.23560 -0.13716 -0.12371 -0.10041 -0.07385 -0.06522 -0.03278 -0.00947 -0.00257 0.01048 0.02476 0.04638 0.04775 0.06424 0.06870 0.07368 0.08366 0.08856 0.10891 0.11376 0.13038 0.13512 0.14006 0.14386 0.15098 0.15712 0.16202 0.16600 0.16886 0.17094 0.17975 0.18948 0.20013 0.21376 0.22262 0.22706 0.23051 0.23321 0.23813 0.25233 0.26173 0.26264 0.27524 0.28495 0.28715 0.28907 0.30047 0.30590 0.31210 0.31619 0.32967 0.33610 0.34699 0.35949 0.36257 0.36747 0.37257 0.38202 0.38795 0.39508 0.40017 0.40646 0.41608 0.41915 0.42704 0.42850 0.43158 0.46561 0.46738 0.47556 0.47829 0.49770 0.50720 0.51378 0.54022 0.56153 0.56869 0.58347 0.58762 0.59406 0.59730 0.60097 0.61199 0.62483 0.62781 0.65589 0.69519 0.69648 0.70051 0.70369 0.72997 0.73336 0.75828 0.76297 0.78188 0.78472 0.78942 0.79988 0.81322 0.82269 0.82631 0.82881 0.84504 0.86781 0.88360 0.89603 0.90831 0.92613 0.93188 0.94850 0.95463 0.99096 1.00216 1.02740 1.04167 1.04421 1.06027 1.06323 1.06593 1.07532 1.08028 1.10374 1.21284 1.22467 1.24390 1.25958 1.29575 1.33658 1.36164 1.38653 1.39831 1.44800 1.47253 1.58899 1.64017 1.67383 1.71292 5.00523 5.04495 5.07932 7.30618 22.24947 22.31161 22.41644 22.46829 22.51722 22.53938 22.56600 22.59249 22.59768 22.62864 22.68639 22.74350 31.44073 31.48827 41.35138 41.40779 41.44609 41.48116 41.50700 41.52142 191.53926 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 S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.992904 -0.275744 -0.197667 -0.567715 -0.211104 -0.502068 -0.501722 -0.281018 0.017411 -0.621906 0.439255 0.191713 0.062525 -0.324507 -0.347233 -0.078259 -0.223714 -0.205752 0.196627 -0.217102 -0.670655 0.300609 0.300509 0.312966 0.302894 0.284202 0.285608 0.236890 0.236521 0.220050 0.231221 0.231293 0.382967 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 S O O O O O O N N C C C C C C C C C C C C 0.992904 -0.275744 -0.197667 -0.184748 -0.211104 -0.502068 -0.501722 -0.281018 0.017411 -0.020788 0.439255 0.191713 0.062525 -0.011540 -0.044339 -0.078259 0.060488 0.079857 0.196627 0.256309 0.011910 0.00000 -3.21767223e+00 4.71117770e-01 5.65763167e-01 3.53152957e+02 3.71004850e-01 1.86338366e+02 -5.89473397e-01 6.24880238e-01 1.05052924e+02 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