Gaussian 09 GINC-KIMIK2076 CBGUSER 000208048 EM64L-G09RevD.01 10-Nov-2017 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 231.1297095999999 0 1 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23073.inp" -scrdir="/scratch/" chk=000208048.chk nprocshared=4 mem=3GB #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 000208048 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 19 19 19 16 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1 1 1 0 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 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 9 7 8 11 7 10 18 19 20 9 21 22 23 24 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.344 1.3456 1.3445 1.4521 1.4434 1.4995 1.5008 1.4927 1.5451 1.5108 1.1149 1.1111 1.1101 1.5357 1.1109 1.1111 1.1044 1.1047 1.401 1.402 1.0999 1.1024 1.1023 1.4015 1.0966 1.3973 1.0903 1.4011 1.5038 1.3981 1.0899 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 4 4 4 7 7 10 5 5 5 6 6 19 5 5 5 9 9 21 4 4 4 8 8 23 6 6 12 5 5 5 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 8 11 11 7 10 18 10 18 18 6 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 2 3 14 3 14 14 112.2478 109.6434 110.4235 110.5004 109.4863 105.3506 107.6161 111.2463 111.0496 111.848 107.9522 113.4265 108.5957 109.8331 109.8174 107.1832 108.3849 108.2888 113.1576 109.8029 109.9555 107.208 110.7837 102.0982 108.8521 112.4069 111.8578 110.3833 120.3813 119.6671 119.9511 115.1241 108.9007 108.9658 108.3545 108.3417 106.8437 119.7392 118.9066 121.3508 119.9564 120.2342 119.8093 120.4015 118.4529 121.1455 120.4309 119.8769 119.692 119.5201 121.1472 119.3326 103.2953 103.3923 116.4235 103.724 114.1144 114.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 10 10 10 18 18 18 4 4 7 7 18 18 5 5 5 21 21 21 22 22 22 6 6 13 13 6 6 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 12 16 16 16 13 13 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 7 10 18 8 23 24 6 19 20 6 19 20 9 21 22 9 21 22 25 26 27 25 26 27 5 19 20 5 19 20 5 19 20 12 13 12 13 12 13 4 23 24 4 23 24 4 23 24 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 1 2 3 1 2 3 14 31 14 31 59.3119 179.0314 -61.492 -58.5242 -178.4136 64.869 60.9924 -60.9501 -179.9943 -177.022 61.0356 -58.0086 -59.7401 -178.808 62.4903 178.3202 59.2523 -59.4494 -60.7441 177.373 61.1719 60.7352 -61.1478 -177.3488 -59.6201 64.5138 -177.8536 -175.6515 -51.5177 66.115 59.0759 -176.7903 -59.1577 -23.4573 156.8104 95.0899 -84.6424 -140.0846 40.183 57.5158 171.0297 -64.128 175.6246 -70.8615 53.9807 -66.6482 46.8657 171.708 -179.4532 1.2106 0.2784 -179.0578 179.3825 -0.7384 -0.351 179.5281 -0.0607 179.8979 179.2588 -0.7825 0.2057 -179.9723 -179.6739 0.1481 -0.0847 -179.9689 179.9578 0.0736 -178.8978 -58.6473 60.538 1.0605 121.311 -119.5038 0.0121 179.8984 -179.8103 0.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 43764 LenC2= 7561 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00162 0.00467 0.00565 0.00772 0.01050 0.01485 0.01636 0.01666 0.01971 0.02076 0.02108 0.02117 0.02138 0.02175 0.02312 0.03160 0.04263 0.04931 0.04997 0.05347 0.05487 0.05810 0.06234 0.06852 0.07298 0.08241 0.08470 0.08712 0.08933 0.09444 0.10428 0.11092 0.11470 0.12204 0.14107 0.15331 0.15632 0.15717 0.15974 0.15983 0.16037 0.16055 0.16175 0.17718 0.19230 0.21347 0.21957 0.22356 0.23050 0.23597 0.24349 0.24925 0.25447 0.25995 0.27104 0.27541 0.28743 0.31442 0.31973 0.32198 0.32406 0.32497 0.32545 0.32679 0.32899 0.33210 0.33369 0.33407 0.33444 0.33554 0.34261 0.34805 0.34834 0.34905 0.36743 0.37055 0.38992 0.41431 0.42311 0.42919 0.44684 0.45543 0.46194 0.46994 0.48999 0.55820 RFO step: Lambda=-3.70703442D-08. 1 2 0.00096053 0.00000031 0.00000017 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.67676 2.68162 2.69489 2.78469 2.78600 2.79827 2.80229 2.78846 2.93012 2.86838 2.10291 2.11696 2.08996 2.90291 2.09096 2.11659 2.08278 2.09829 2.66848 2.67816 2.11443 2.08758 2.08758 2.67215 2.06595 2.66752 2.07322 2.67126 2.83713 2.66691 2.06879 2.06720 1.92595 1.93030 1.96358 1.96809 1.91530 1.88629 1.90228 1.95375 1.88010 1.92575 1.91879 1.96012 1.90281 1.89005 1.90831 1.88296 1.91337 1.90209 1.94922 1.90838 1.90573 1.88453 1.93872 1.83834 1.91059 1.94503 1.91375 1.91607 2.10748 2.09329 2.08199 1.97866 1.91294 1.91361 1.88620 1.88557 1.88435 2.09069 2.07619 2.11623 2.10569 2.08900 2.08848 2.11212 2.07529 2.09532 2.09792 2.09551 2.08974 2.07793 2.09818 2.10708 1.85807 1.84454 1.97291 1.83822 1.96875 1.97034 1.01668 -3.13154 -1.03833 -1.02014 -3.12832 1.09577 1.01940 -1.08623 3.11110 -3.04556 1.13199 -0.95386 -1.00592 -3.09401 1.10862 3.06153 0.97344 -1.10711 -1.10133 3.07284 1.00735 1.09659 -1.01242 -3.07791 -1.01929 1.12809 -3.10764 -3.11361 -0.96623 1.08122 1.04948 -3.08633 -1.03887 -0.40659 2.76668 1.70461 -1.40530 -2.48498 0.68829 1.00404 3.04808 -1.11002 3.08827 -1.15087 0.97421 -1.13654 0.90750 3.03258 -3.10261 0.05132 0.00750 -3.12175 3.10044 -0.04831 -0.00994 3.12451 -0.00157 -3.11058 3.12739 0.01838 0.00636 3.14130 -3.12809 0.00685 -0.00207 3.13674 3.10658 -0.03780 -2.83997 -0.73075 1.35060 0.33388 2.44310 -1.75874 -0.00032 -3.13911 -3.13528 0.00912 -0.00009 0.00010 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00005 0.00006 0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00011 0.00000 0.00000 0.00004 -0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00007 0.00009 -0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 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0.00001 -0.00003 0.00001 0.00005 0.00003 -0.00002 0.00002 -0.00010 -0.00008 -0.00025 -0.00021 0.00009 0.00008 0.00011 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00005 0.00001 -0.00004 0.00000 0.00009 0.00005 0.00008 -0.00004 -0.00004 -0.00002 -0.00012 -0.00012 -0.00010 0.00001 -0.00004 0.00000 0.00017 0.00012 0.00016 0.00014 0.00009 0.00013 -0.00117 -0.00102 -0.00126 -0.00110 -0.00123 -0.00108 -0.00003 -0.00004 -0.00006 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00032 0.00035 0.00017 0.00020 -0.00034 -0.00028 -0.00018 -0.00013 -0.00006 -0.00014 -0.00009 -0.00017 0.00009 0.00009 0.00004 0.00004 -0.00003 -0.00005 0.00004 0.00002 -0.00009 -0.00003 -0.00011 -0.00016 -0.00010 -0.00018 0.00002 0.00004 0.00002 0.00004 2.67654 2.68185 2.69495 2.78473 2.78600 2.79830 2.80236 2.78851 2.93014 2.86832 2.10288 2.11695 2.08997 2.90291 2.09096 2.11658 2.08278 2.09828 2.66847 2.67819 2.11442 2.08758 2.08759 2.67218 2.06596 2.66753 2.07323 2.67123 2.83719 2.66692 2.06880 2.06723 1.92596 1.93026 1.96354 1.96809 1.91533 1.88620 1.90234 1.95363 1.88016 1.92580 1.91880 1.96006 1.90280 1.89007 1.90831 1.88298 1.91339 1.90207 1.94917 1.90841 1.90573 1.88453 1.93876 1.83831 1.91060 1.94504 1.91374 1.91606 2.10743 2.09332 2.08200 1.97863 1.91293 1.91362 1.88623 1.88560 1.88433 2.09069 2.07626 2.11617 2.10568 2.08898 2.08851 2.11212 2.07527 2.09534 2.09791 2.09553 2.08973 2.07794 2.09819 2.10705 1.85808 1.84459 1.97294 1.83820 1.96877 1.97025 1.01660 -3.13180 -1.03853 -1.02005 -3.12824 1.09588 1.01940 -1.08623 3.11111 -3.04562 1.13193 -0.95391 -1.00591 -3.09405 1.10862 3.06163 0.97349 -1.10702 -1.10138 3.07279 1.00733 1.09647 -1.01255 -3.07801 -1.01928 1.12805 -3.10764 -3.11344 -0.96611 1.08138 1.04962 -3.08623 -1.03874 -0.40777 2.76567 1.70336 -1.40640 -2.48622 0.68721 1.00400 3.04804 -1.11008 3.08825 -1.15089 0.97417 -1.13653 0.90750 3.03257 -3.10229 0.05168 0.00767 -3.12155 3.10010 -0.04859 -0.01012 3.12438 -0.00163 -3.11072 3.12730 0.01821 0.00644 3.14138 -3.12805 0.00689 -0.00210 3.13669 3.10662 -0.03778 -2.84005 -0.73078 1.35049 0.33373 2.44300 -1.75892 -0.00030 -3.13907 -3.13526 0.00916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.003305 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.313169e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 9 7 8 11 7 10 18 19 20 9 21 22 23 24 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.4165 1.4191 1.4261 1.4736 1.4743 1.4808 1.4829 1.4756 1.5506 1.5179 1.1128 1.1202 1.106 1.5362 1.1065 1.1201 1.1022 1.1104 1.4121 1.4172 1.1189 1.1047 1.1047 1.414 1.0933 1.4116 1.0971 1.4136 1.5013 1.4113 1.0948 1.0939 -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 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 6 7 7 8 4 4 4 7 7 10 5 5 5 6 6 19 5 5 5 9 9 21 4 4 4 8 8 23 6 6 12 5 5 5 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 8 11 11 7 10 18 10 18 18 6 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 2 3 14 3 14 14 110.3489 110.5978 112.505 112.7633 109.7384 108.0763 108.9924 111.9414 107.722 110.3376 109.9383 112.3064 109.0228 108.2918 109.3379 107.8858 109.6281 108.9817 111.682 109.3419 109.1901 107.9756 111.0803 105.329 109.469 111.4419 109.6499 109.7826 120.7496 119.9366 119.2893 113.3686 109.6036 109.6418 108.0715 108.0354 107.9653 119.7878 118.9572 121.2511 120.6469 119.6908 119.6611 121.0155 118.9052 120.0529 120.202 120.0638 119.7332 119.0564 120.2167 120.7267 106.4595 105.6842 113.0393 105.3221 112.8009 112.8924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 10 10 10 18 18 18 4 4 7 7 18 18 5 5 5 21 21 21 22 22 22 6 6 13 13 6 6 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 12 16 16 16 13 13 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 7 10 18 8 23 24 6 19 20 6 19 20 9 21 22 9 21 22 25 26 27 25 26 27 5 19 20 5 19 20 5 19 20 12 13 12 13 12 13 4 23 24 4 23 24 4 23 24 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 1 2 3 1 2 3 14 31 14 58.2517 -179.4243 -59.4917 -58.4496 -179.2396 62.7831 58.4073 -62.2363 178.2531 -174.4979 64.8585 -54.6521 -57.635 -177.2738 63.5194 175.413 55.7742 -63.4326 -63.1018 176.0607 57.7169 62.83 -58.0076 -176.3514 -58.4008 64.6347 -178.0548 -178.3966 -55.3611 61.9494 60.1309 -176.8336 -59.5231 -23.296 158.5193 97.6671 -80.5176 -142.3791 39.4361 57.5271 174.6422 -63.5995 176.9448 -65.94 55.8183 -65.1192 51.996 173.7543 -177.7666 2.9406 0.4297 -178.863 177.642 -2.7677 -0.5692 179.021 -0.0899 -178.2233 179.1863 1.0529 0.3641 179.983 -179.2262 0.3926 -0.1184 179.722 177.9937 -2.1659 -162.7181 -41.8691 77.3836 19.1301 139.9791 -100.7682 -0.0181 -179.8576 -179.6382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1297095999999 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109248 0.000000 2.109761 2.115803 0.000000 6.217825 5.134213 4.937347 0.000000 8.232697 6.953302 7.388698 2.853377 0.000000 6.196926 5.332777 5.359224 1.452059 2.462483 0.000000 6.903053 5.759597 6.290910 2.447955 1.499478 1.545061 0.000000 8.232972 6.779349 7.065463 2.452571 1.500776 2.880065 2.452297 0.000000 7.604749 6.374611 6.213100 1.443429 2.462648 2.403969 2.870566 1.535726 0.000000 4.845462 4.298407 4.313230 2.356405 3.814473 1.510844 2.522240 4.232556 3.681400 0.000000 9.157133 7.747933 8.487994 4.249625 1.492674 3.802196 2.457357 2.459569 3.800209 4.977143 0.000000 3.688324 2.976122 2.993657 2.663891 4.646935 2.527187 3.401178 4.717035 4.089090 1.401042 5.755726 0.000000 5.059021 4.994612 4.997647 3.644832 4.627772 2.518975 3.297537 5.345344 4.866563 1.402031 5.657222 2.426934 0.000000 2.422106 2.392780 2.394719 4.046475 5.955118 3.812310 4.609447 6.101327 5.479101 2.423912 6.975450 1.401540 2.796266 0.000000 4.224394 4.666024 4.659796 4.745812 5.937080 3.804777 4.531020 6.594471 6.076919 2.423785 6.891312 2.799271 1.397328 2.418319 0.000000 2.826638 3.492208 3.482379 4.913465 6.508278 4.316363 5.077659 6.921971 6.339662 2.805583 7.477119 2.432060 2.426167 1.401109 1.398119 0.000000 1.344044 1.345604 1.344459 4.924859 7.013195 5.022489 5.752166 6.926513 6.289254 3.789138 7.984519 2.496780 4.299773 1.503770 3.806873 2.530596 0.000000 6.950852 6.299938 6.096973 2.081193 2.718250 1.114902 2.206274 3.269508 2.648701 2.186177 4.095788 3.374908 2.737066 4.548678 4.097351 4.842288 5.837595 0.000000 6.396170 5.033830 5.874156 2.743312 2.192634 2.187821 1.111071 2.760305 3.305470 2.709639 2.770696 3.168434 3.612986 4.290746 4.625081 4.912756 5.249450 3.120976 0.000000 7.207016 6.258763 6.875501 3.407302 2.131303 2.186910 1.110122 3.411643 3.869238 2.824575 2.672432 3.902132 3.114700 4.913481 4.314228 5.088046 6.182339 2.539723 1.787631 0.000000 9.316356 7.834334 8.073169 3.406432 2.129071 3.865752 3.409470 1.110949 2.179145 5.283091 2.680778 5.804229 6.343197 7.195333 7.632074 8.008177 8.000287 4.051713 3.778368 4.240416 0.000000 7.916551 6.261327 6.771527 2.772273 2.190524 3.343933 2.769042 1.111095 2.181215 4.449382 2.756878 4.648656 5.661668 5.972081 6.784913 6.924047 6.610351 4.005457 2.613574 3.779164 1.788602 0.000000 7.685561 6.374316 6.074766 1.992823 3.442148 3.289812 3.823395 2.207055 1.104378 4.347156 4.648151 4.443325 5.626277 5.776161 6.723411 6.794223 6.353503 3.611901 4.047985 4.876032 2.622675 2.476187 0.000000 8.233837 7.203903 6.849348 2.081894 2.768251 2.688673 3.322003 2.200455 1.104683 4.034962 4.140239 4.673605 5.019795 6.026706 6.295549 6.729727 6.958986 2.450759 4.021449 4.134099 2.506274 3.110035 1.813784 0.000000 8.943938 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13094 0.86129 1.02780 0.89185 1.12812 1.41590 1.40618 0.29827 0.49311 0.48924 1.13095 0.86129 1.02696 0.89954 1.41313 1.14360 1.39149 0.49514 0.30489 0.47652 1.13095 0.86129 1.02728 0.89932 1.41524 1.41331 1.11940 0.49820 0.48900 0.28612 1.13234 0.85938 0.94076 0.91740 1.06795 1.24337 1.12106 0.29132 0.39278 0.31389 1.15954 0.83075 0.84160 0.76849 0.94219 1.12649 0.90094 0.12311 0.31782 0.06794 1.17440 0.81392 0.74032 0.62015 0.91738 0.87303 0.77881 0.05568 0.12879 0.03160 1.17436 0.81412 0.73402 0.62846 0.80247 0.92574 0.89929 0.08454 0.21385 0.15114 1.17434 0.81420 0.73389 0.61357 0.93607 0.87628 0.82018 0.18964 0.15071 0.04551 1.17439 0.81411 0.74833 0.59736 0.73927 0.94569 0.91407 0.07507 0.16956 0.13629 1.17435 0.81387 0.75671 0.40384 0.90853 0.88039 0.81678 -0.18796 -0.10332 0.08610 1.17429 0.81430 0.73540 0.68344 0.90592 0.91901 0.85677 0.18917 0.20165 0.14684 1.17433 0.81386 0.74913 0.59707 0.91347 0.90101 0.81638 0.03484 0.26620 0.21758 1.17436 0.81401 0.75306 0.55004 0.93609 0.88402 0.80928 0.13997 0.16665 0.20717 1.17425 0.81401 0.75316 0.38884 0.91238 0.87827 0.85408 -0.11431 -0.04107 0.11361 1.17437 0.81411 0.75548 0.50937 0.92213 0.88961 0.81283 -0.03724 0.15833 0.20780 1.17435 0.81403 0.75179 0.57216 0.95773 0.86786 0.80254 0.17494 0.10135 0.18273 1.17464 0.81372 0.82279 0.26614 0.80591 0.82247 0.75040 0.10891 0.11171 0.09454 0.51156 0.26076 0.51087 0.27071 0.51305 0.25542 0.51151 0.27425 0.51183 0.28707 0.51498 0.26754 0.51530 0.28553 0.51536 0.28203 0.51370 0.25813 0.51380 0.25723 0.50580 0.19244 0.51826 0.23437 0.51783 0.24471 0.51405 0.22058 4.2365 1.5597 -2.4246 5.1244 -99.2431 -95.5172 -98.7287 -11.7345 5.0403 -2.8944 -1.4135 2.3125 -0.8990 -11.7345 5.0403 -2.8944 21.0161 13.3565 -24.7462 -6.4511 1.0315 -20.1800 5.7133 1.2505 -16.3529 2.1053 -4827.0069 -849.4936 -781.1550 -94.3085 266.7394 88.3305 103.0845 200.7957 126.7981 -939.8446 -892.9775 -257.6346 44.3010 85.1429 21.8518 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 0 231.1297095999999 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271383 0.000000 2.265451 2.262055 0.000000 6.373857 4.989774 5.288589 0.000000 8.251919 6.925361 7.750327 2.890840 0.000000 6.230062 5.229368 5.567613 1.473597 2.482510 0.000000 6.893220 5.761156 6.593423 2.473667 1.480783 1.550551 0.000000 8.366395 6.750847 7.554105 2.482427 1.482910 2.887673 2.436550 0.000000 7.812501 6.285696 6.666506 1.474290 2.467629 2.419905 2.866596 1.536154 0.000000 4.866340 4.254714 4.441293 2.421468 3.836235 1.517883 2.543035 4.278334 3.744307 0.000000 9.157198 7.814506 8.901948 4.293148 1.475591 3.816541 2.458208 2.463677 3.804464 4.998760 0.000000 3.717002 2.882847 3.170675 2.754386 4.714938 2.547505 3.457626 4.833174 4.213430 1.412100 5.842257 0.000000 5.049877 5.039536 5.014036 3.723941 4.617101 2.541563 3.295472 5.364022 4.922286 1.417222 5.621980 2.441445 0.000000 2.434137 2.432901 2.439971 4.155089 6.015245 3.842250 4.660513 6.224172 5.621369 2.444888 7.048697 1.414039 2.807941 0.000000 4.200560 4.797169 4.590128 4.854920 5.941037 3.843682 4.545187 6.645477 6.171905 2.457772 6.868679 2.827680 1.411592 2.434669 0.000000 2.796450 3.643203 3.385760 5.036620 6.547289 4.361239 5.118233 7.020581 6.473586 2.843963 7.507976 2.461216 2.447151 1.413571 1.411267 0.000000 1.416482 1.419052 1.426075 5.037389 7.112040 5.057780 5.833033 7.101666 6.464411 3.810759 8.118347 2.511148 4.308762 1.501346 3.813437 2.525446 0.000000 6.998713 6.191708 6.250918 2.115936 2.706301 1.112814 2.166340 3.248282 2.656349 2.171735 4.050869 3.386251 2.727565 4.566760 4.108806 4.867955 5.860851 0.000000 6.369755 5.064106 6.234592 2.747780 2.169546 2.179336 1.120248 2.748509 3.299217 2.740207 2.799427 3.232732 3.631969 4.356104 4.662332 4.972349 5.350446 3.086748 0.000000 7.108302 6.273491 7.071572 3.425725 2.117415 2.182442 1.105958 3.391900 3.859401 2.803469 2.662988 3.908024 3.059302 4.904554 4.264689 5.063629 6.202427 2.485536 1.799753 0.000000 9.458601 7.799955 8.573648 3.430695 2.119138 3.872292 3.391290 1.106488 2.170255 5.320958 2.677850 5.915805 6.349334 7.314658 7.669782 8.098536 8.178190 4.030334 3.765505 4.218785 0.000000 8.044337 6.246411 7.322510 2.777421 2.163519 3.336465 2.750117 1.120051 2.178394 4.494423 2.785183 4.767268 5.685553 6.103312 6.844276 7.031264 6.804601 3.978394 2.587395 3.759440 1.801046 0.000000 8.053920 6.359603 6.697787 2.060924 3.434593 3.341462 3.845732 2.193709 1.102158 4.481693 4.642610 4.665921 5.754503 6.033830 6.910480 7.037859 6.659946 3.645460 4.079444 4.888767 2.566044 2.481598 0.000000 8.434792 7.101084 7.231265 2.120770 2.746340 2.690037 3.283975 2.177118 1.110368 4.068582 4.091955 4.770839 5.040284 6.140774 6.354684 6.831950 7.104534 2.442962 3.992140 4.084197 2.477300 3.098322 1.809990 0.000000 8.952378 7.490456 8.830225 4.595730 2.176944 4.248179 2.799326 2.803219 4.231852 5.261760 1.118908 5.887010 5.975004 7.031281 7.105593 7.582995 7.963172 4.725636 2.678258 3.090157 3.107622 2.660546 4.929387 4.757295 0.000000 10.160927 8.736027 9.772635 4.891591 2.119327 4.596269 3.408472 2.702103 4.089726 5.906366 1.104698 6.758106 6.558368 8.021248 7.854681 8.516780 9.069785 4.684901 3.811896 3.661250 2.441170 3.132614 4.818386 4.240666 1.799770 0.000000 9.310083 8.195300 9.244071 4.885594 2.119809 4.093530 2.694357 3.413449 4.583206 5.116227 1.104698 6.104386 5.463772 7.197435 6.665259 7.453221 8.375788 4.200369 3.146259 2.422400 3.674328 3.798552 5.523531 4.733653 1.799358 1.787046 0.000000 4.089761 2.645988 3.180504 2.370802 4.625505 2.740259 3.583097 4.418584 3.751141 2.164278 5.772720 1.093255 3.427678 2.190596 3.920812 3.456490 2.733476 3.681979 3.220942 4.289406 5.474058 4.200779 3.987835 4.482337 5.728081 6.609566 6.223700 0.000000 6.118167 6.108961 6.073618 4.104054 4.457278 2.742697 3.311133 5.406630 5.065883 2.180008 5.379391 3.435490 1.097103 3.904985 2.174625 3.438199 5.405650 2.547236 3.910833 2.822626 6.286582 5.896813 6.011505 4.989342 5.894787 6.251363 5.066770 4.332018 0.000000 4.843258 5.747118 5.444267 5.833254 6.680113 4.717286 5.320658 7.515493 7.086903 3.448238 7.517112 3.922424 2.177021 3.428324 1.094759 2.173175 4.695451 4.820516 5.513785 4.857889 8.503430 7.775630 7.878471 7.172722 7.804467 8.495144 7.174749 5.015518 2.502964 0.000000 2.444554 3.955416 3.542093 6.095633 7.615128 5.455030 6.170993 8.092091 7.544552 3.937839 8.528100 3.450223 3.442528 2.179744 2.183101 1.093917 2.739304 5.943711 5.968223 6.065582 9.176031 8.058340 8.070210 7.910164 8.557756 9.555452 8.435256 4.359604 4.346332 2.513191 0.000000 0.8821881 0.2205163 0.1997804 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. 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 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= 43764 LenC2= 7528 LenP2D= 24796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.41D-04 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 -893.845145649672 -893.908092734199 -0.062947084527 -894.083588710102 -0.175495975903 -894.091157131155 -0.007568421053 -894.097714378698 -0.006557247542 -894.098311799535 -0.000597420837 -894.098344958217 -0.000033158683 -894.098348766786 -0.000003808569 -894.098405736966 -0.000056970180 -894.098405984204 -0.000000247237 -894.098405955361 0.000000028843 -894.098406022975 -0.000000067614 -894.098406026224 -0.000000003249 -894.098406026383 -0.000000000159 -894.098406026375 0.000000000008 -894.098406026 15 8.908248560972e+02 -4.597961336589e+03 1.563285483145e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. 1.66678148e+00 6.13628450e-01 -9.53910842e-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 9 9 9 8 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 1 1 -0.061236668 0.028560287 -0.025938356 0.026374337 -0.062871651 -0.031014645 0.013699353 0.005796055 0.073190528 -0.011604155 -0.003853083 0.004201000 -0.004105276 -0.016077049 -0.007226818 -0.006198192 -0.001837712 -0.001002394 0.012068221 0.012030234 0.000605075 0.008717567 0.010212618 0.001752992 0.002351470 -0.009046644 0.007708340 0.008873036 0.004083334 0.001532892 0.005825252 0.014857710 0.005079690 0.002683467 -0.009756525 0.005180338 0.002426898 0.003504800 -0.003069233 -0.006052044 -0.002486530 0.000374123 -0.002597472 0.008126324 -0.006059189 -0.011360694 0.000885038 -0.001739190 0.020864962 0.026109642 -0.014621909 -0.000398372 -0.000749160 -0.006838383 -0.001463053 -0.003951834 0.002000546 0.000676814 -0.000595335 0.002258097 -0.002335084 0.001178649 -0.000439294 -0.003750264 -0.002224379 -0.002393097 0.007873431 -0.000211943 0.000426560 0.005864243 0.000904636 -0.000164887 -0.005677810 -0.008571497 -0.000587447 0.001578387 -0.001121018 0.000968912 -0.001046019 0.000848671 -0.001769939 -0.000673568 0.002387079 -0.000677960 0.003201000 0.002779011 -0.000862141 -0.001511641 0.002672721 -0.001679821 -0.003068125 -0.001582453 0.000805609 0.073190528 0.014703793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.120105252736 -894.120139524955 -0.000034272219 -894.120139607062 -0.000000082107 -894.120139690360 -0.000000083298 -894.120139719631 -0.000000029271 -894.120139723560 -0.000000003929 -894.120139723725 -0.000000000165 -894.120139723709 0.000000000016 -894.120139724 8 8.899395560049e+02 -4.563538995281e+03 1.546680031722e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.299818 -24.296315 -24.291435 -18.771937 -14.003264 -10.145916 -9.964797 -9.948935 -9.944660 -9.933830 -9.932498 -9.930143 -9.930129 -9.927902 -9.926946 -9.924996 -9.921095 -1.179977 -1.106485 -1.098880 -0.947173 -0.848635 -0.807287 -0.741528 -0.716202 -0.686265 -0.665816 -0.636410 -0.604958 -0.592035 -0.565888 -0.552537 -0.515970 -0.507130 -0.506096 -0.499843 -0.457689 -0.448230 -0.445197 -0.432019 -0.424759 -0.409989 -0.402090 -0.399838 -0.383183 -0.380664 -0.378627 -0.366535 -0.360071 -0.356744 -0.350976 -0.350564 -0.344721 -0.337845 -0.335942 -0.333270 -0.324837 -0.320285 -0.310463 -0.271061 -0.250519 -0.242425 -0.215804 -0.177017 -0.074339 -0.056164 0.034183 0.040267 0.049228 0.050474 0.069183 0.084643 0.087455 0.101494 0.108549 0.109305 0.118973 0.122567 0.123944 0.131034 0.142980 0.148810 0.154050 0.163280 0.165478 0.174717 0.177562 0.182707 0.189488 0.199127 0.204584 0.214150 0.219212 0.228297 0.235604 0.250146 0.253231 0.260318 0.264349 0.279448 0.286739 0.297791 0.304988 0.310307 0.322492 0.330146 0.331615 0.335953 0.342754 0.351430 0.360215 0.365705 0.375151 0.382570 0.389480 0.392290 0.403496 0.404705 0.409451 0.419415 0.433568 0.445910 0.464971 0.474778 0.499242 0.514693 0.534989 0.553816 0.566332 0.574719 0.607849 0.621059 0.636670 0.680766 0.682847 0.727616 0.753195 0.766865 0.777775 0.790758 0.816623 0.821375 0.837592 0.867392 0.882467 0.891582 0.907300 0.914847 0.932966 0.939036 0.957598 0.966776 0.973821 1.002407 1.012333 1.034284 1.037768 1.053147 1.065234 1.093921 1.094978 1.107278 1.109093 1.124885 1.136537 1.145096 1.167187 1.180739 1.190480 1.218126 1.223517 1.251751 1.300137 1.365619 1.456144 1.474803 1.512595 1.774478 1.795796 1.856131 2.187141 22.268702 22.410656 22.479793 22.535309 22.548800 22.557643 22.600835 22.608950 22.650913 22.656803 22.698245 22.769914 31.519815 41.547954 52.912403 52.938154 53.067028 37.166723 37.166867 37.167166 29.117538 22.049556 15.964832 15.957931 15.958313 15.953244 15.953975 15.957087 15.954624 15.957616 15.954523 15.955615 15.953125 15.957550 3.298922 3.872611 3.883369 2.377860 1.837926 1.544042 1.662251 1.684595 1.616162 1.578204 2.277543 1.570622 1.575049 1.927105 1.775528 1.517271 2.486176 2.432496 1.685655 1.414386 1.266771 1.488528 1.216874 1.244735 1.425983 1.321548 1.279892 2.836793 3.049104 1.643825 1.531445 1.947093 2.177638 3.169408 1.966544 1.302752 1.692878 3.116840 1.875920 1.494639 1.701338 1.575141 2.031780 1.341892 1.257428 2.181241 1.667686 1.684328 1.464779 2.662724 2.655324 3.955698 2.194363 1.120942 1.397671 1.360719 1.486056 1.655142 2.013451 1.273528 1.352490 1.298079 1.551230 1.363276 1.231206 1.316973 1.307658 1.580438 1.407572 1.497132 1.374375 1.436124 1.422412 1.275127 1.539176 1.929473 1.461916 1.266417 1.605106 1.471256 1.535100 1.458519 1.654734 1.457177 1.631848 1.705542 1.840358 1.784487 1.781882 2.021381 1.704225 1.917227 1.855803 1.729644 1.642288 1.880681 2.109045 1.649564 1.884854 1.785181 2.147778 2.053603 2.204985 2.163317 2.117925 1.852195 1.789097 1.937205 2.138717 1.992732 2.062911 2.077519 2.164930 3.179145 2.649805 2.151863 2.404141 2.348159 2.619977 2.592660 2.828711 3.142978 2.658761 2.759683 2.898006 2.804914 2.899456 3.049894 3.093937 2.937320 2.902219 3.061167 2.996540 3.098938 2.965060 2.961019 3.143164 2.697256 2.901798 2.805977 2.896661 3.116521 2.869976 3.256377 2.697101 3.029640 2.955059 3.257720 2.790656 2.732700 2.877675 3.028801 2.741564 2.689005 2.893634 3.016578 2.960270 2.896268 3.779159 3.223588 5.301624 6.274632 6.351286 6.453539 57.403670 57.396677 57.402624 57.413386 57.405427 57.392763 57.402093 57.387604 57.398196 57.385992 57.399214 57.384399 80.072454 105.844473 135.441910 135.438071 135.432393 8.899395560049D+02 PT5355.500S 2017-11-10T14:52:02.000+01:00 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 F F F O 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 H H -0.142691 -0.143508 -0.140105 -0.280243 -0.078866 -0.134076 -0.427984 -0.354392 -0.314135 0.450699 -0.626779 -0.483869 -0.434653 0.266774 -0.206790 -0.399486 0.228765 0.227683 0.218428 0.231526 0.214245 0.201093 0.217477 0.199167 0.202609 0.228176 0.228971 0.301763 0.247368 0.237462 0.265370 0.00000 -10.14592 -9.96480 -9.94894 -9.94466 -9.93383 -9.93250 -9.93014 -9.93013 -9.92790 -9.92695 -9.92500 -9.92109 -1.17998 -1.10648 -1.09888 -0.94717 -0.84864 -0.80729 -0.74153 -0.71620 -0.68627 -0.66582 -0.63641 -0.60496 -0.59204 -0.56589 -0.55254 -0.51597 -0.50713 -0.50610 -0.49984 -0.45769 -0.44823 -0.44520 -0.43202 -0.42476 -0.40999 -0.40209 -0.39984 -0.38318 -0.38066 -0.37863 -0.36653 -0.36007 -0.35674 -0.35098 -0.35056 -0.34472 -0.33785 -0.33594 -0.33327 -0.32484 -0.32028 -0.31046 -0.27106 -0.25052 -0.24243 -0.21580 -0.17702 -0.07434 -0.05616 0.03418 0.04027 0.04923 0.05047 0.06918 0.08464 0.08746 0.10149 0.10855 0.10930 0.11897 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13102 0.86124 1.03023 0.91072 1.15906 1.40956 1.34258 0.35659 0.50364 0.46383 1.13103 0.86124 1.03000 0.91497 1.38701 1.11382 1.40803 0.49004 0.33203 0.49923 1.13104 0.86124 1.03101 0.91409 1.39578 1.40480 1.10422 0.49572 0.49829 0.32948 1.13240 0.85933 0.94403 0.93106 1.04485 1.23646 1.12375 0.28834 0.39655 0.32923 1.15940 0.83091 0.83217 0.73577 0.94498 1.15250 0.91379 0.10593 0.32972 0.06323 1.17441 0.81392 0.73796 0.62767 0.91119 0.87081 0.77805 0.04925 0.12734 0.03442 1.17435 0.81413 0.73359 0.62452 0.80332 0.92814 0.89821 0.07537 0.22197 0.14667 1.17433 0.81421 0.73407 0.60951 0.93603 0.87647 0.82362 0.18468 0.15539 0.04056 1.17441 0.81411 0.74658 0.60854 0.71836 0.94949 0.91790 0.07100 0.16823 0.13914 1.17438 0.81390 0.75563 0.42362 0.90392 0.87311 0.81303 -0.18094 -0.10119 0.08114 1.17429 0.81432 0.73472 0.68577 0.90345 0.92165 0.85158 0.18485 0.20667 0.13965 1.17436 0.81388 0.74973 0.60745 0.90556 0.89702 0.81520 0.05141 0.25262 0.22266 1.17439 0.81403 0.75292 0.56353 0.92966 0.87693 0.80415 0.13722 0.16139 0.20262 1.17428 0.81403 0.75413 0.39383 0.90400 0.87429 0.85367 -0.13689 -0.03428 0.10059 1.17440 0.81413 0.75520 0.52176 0.91280 0.88425 0.81185 -0.03302 0.15946 0.20946 1.17439 0.81404 0.75285 0.57762 0.95495 0.85780 0.79870 0.16928 0.09551 0.17602 1.17490 0.81366 0.81302 0.38292 0.78396 0.77586 0.71797 0.10461 0.10410 0.08942 0.51219 0.27021 0.50781 0.28376 0.51485 0.25279 0.51318 0.27325 0.50876 0.29549 0.51511 0.26444 0.51245 0.29128 0.50880 0.29724 0.51276 0.26150 0.51284 0.26072 0.50701 0.18957 0.51511 0.24326 0.51506 0.24878 0.51183 0.22232 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 F F F O 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 H H -0.168469 -0.167398 -0.165659 -0.286001 -0.068401 -0.125023 -0.420274 -0.348867 -0.307782 0.443416 -0.616953 -0.489890 -0.416829 0.302354 -0.210287 -0.371159 0.239586 0.217604 0.208433 0.232358 0.213574 0.195752 0.220454 0.196269 0.193961 0.225735 0.226437 0.303420 0.241628 0.236162 0.265850 0.00000 1.81742285e+00 6.91307089e-01 -1.02249604e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6194 1.7571 -2.5989 5.5840 -98.9213 -95.8298 -99.4967 -11.1326 5.7130 -3.3265 -0.8387 2.2528 -1.4141 -11.1326 5.7130 -3.3265 44.4220 14.0500 -27.4273 -6.2106 2.3159 -21.2910 9.8526 1.0959 -17.8483 1.8002 -4983.6748 -827.4325 -805.0816 -74.6257 282.5095 108.7754 104.4483 211.5623 122.9672 -966.5375 -933.1330 -256.3300 34.7694 89.7623 29.1612 0 -894.1201397 9.089E-9 2.366E-5 -0.6235505,1.6748688,-1.0513182,-8.276779,4.2474473,-2.4731379 C01 [X(C12H14F3N1O1)] 1.8174228 0.6913071 -1.022496 @ 0.000079164 0.000000587 0.000037803 0.000021186 -0.000089882 -0.000007451 -0.000004084 0.000019981 0.000025956 -0.000004361 0.000001642 0.000007913 0.000010813 0.000017898 0.000004655 0.000010558 0.000010995 0.000008859 -0.000036599 -0.000009166 -0.000014580 -0.000004217 -0.000022694 0.000036186 -0.000010668 0.000000653 -0.000007425 0.000007199 -0.000023474 0.000004425 0.000004113 -0.000027636 -0.000023719 0.000040875 0.000013107 -0.000004660 0.000001017 0.000014748 -0.000002087 -0.000010403 0.000014124 0.000004730 0.000002529 0.000004899 -0.000012503 0.000009419 -0.000009462 0.000012533 -0.000113452 0.000074803 -0.000076624 -0.000005093 -0.000004412 -0.000005820 0.000009044 0.000002094 0.000003286 0.000006514 -0.000000449 -0.000002119 0.000000913 -0.000002156 -0.000002328 0.000000476 0.000004193 -0.000000283 -0.000007920 -0.000000231 0.000004760 -0.000000089 -0.000004118 0.000001926 -0.000001019 0.000001669 0.000009626 0.000002182 -0.000001649 0.000005739 0.000003602 -0.000000355 0.000000572 -0.000012038 0.000002858 0.000004706 0.000005220 0.000001859 0.000000119 0.000002594 0.000001697 -0.000005683 -0.000007475 0.000007876 -0.000008513 231.1297095999999 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000208048 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1297095999999 0 1 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24168.inp" -scrdir="/scratch/" chk=000208048-Freq.chk nprocshared=4 mem=3GB #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 000208048 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 19 19 19 16 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1 1 1 0 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 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| 0.000244 0.000072 0.147138 0.030687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.465731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.7992817004 198 464 198 64 64 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 0 231.1297095999999 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271383 0.000000 2.265450 2.262055 0.000000 6.373857 4.989774 5.288589 0.000000 8.251920 6.925361 7.750328 2.890840 0.000000 6.230062 5.229368 5.567614 1.473596 2.482510 0.000000 6.893220 5.761155 6.593423 2.473668 1.480783 1.550551 0.000000 8.366395 6.750846 7.554105 2.482427 1.482910 2.887673 2.436550 0.000000 7.812501 6.285695 6.666506 1.474290 2.467630 2.419904 2.866596 1.536153 0.000000 4.866340 4.254714 4.441293 2.421467 3.836235 1.517883 2.543035 4.278333 3.744306 0.000000 9.157199 7.814506 8.901949 4.293149 1.475591 3.816541 2.458209 2.463678 3.804465 4.998760 0.000000 3.717002 2.882846 3.170675 2.754386 4.714939 2.547505 3.457626 4.833174 4.213430 1.412100 5.842257 0.000000 5.049878 5.039537 5.014037 3.723941 4.617101 2.541563 3.295472 5.364022 4.922286 1.417223 5.621980 2.441446 0.000000 2.434138 2.432901 2.439971 4.155088 6.015245 3.842250 4.660513 6.224171 5.621368 2.444888 7.048697 1.414039 2.807941 0.000000 4.200560 4.797168 4.590128 4.854919 5.941036 3.843682 4.545186 6.645476 6.171904 2.457772 6.868679 2.827679 1.411592 2.434668 0.000000 2.796450 3.643203 3.385760 5.036620 6.547289 4.361239 5.118232 7.020580 6.473586 2.843963 7.507976 2.461216 2.447152 1.413571 1.411267 0.000000 1.416482 1.419052 1.426074 5.037389 7.112041 5.057781 5.833033 7.101666 6.464411 3.810759 8.118348 2.511148 4.308764 1.501347 3.813437 2.525446 0.000000 6.998713 6.191707 6.250918 2.115936 2.706301 1.112814 2.166340 3.248282 2.656349 2.171735 4.050870 3.386251 2.727565 4.566759 4.108805 4.867955 5.860852 0.000000 6.369755 5.064106 6.234592 2.747780 2.169547 2.179336 1.120248 2.748509 3.299217 2.740207 2.799427 3.232732 3.631969 4.356103 4.662332 4.972349 5.350446 3.086748 0.000000 7.108302 6.273490 7.071572 3.425725 2.117415 2.182441 1.105957 3.391900 3.859401 2.803469 2.662988 3.908024 3.059301 4.904553 4.264689 5.063629 6.202427 2.485536 1.799753 0.000000 9.458601 7.799955 8.573649 3.430695 2.119138 3.872292 3.391291 1.106489 2.170255 5.320958 2.677850 5.915806 6.349334 7.314658 7.669782 8.098536 8.178190 4.030335 3.765506 4.218786 0.000000 8.044337 6.246412 7.322510 2.777422 2.163520 3.336465 2.750118 1.120050 2.178393 4.494423 2.785184 4.767269 5.685553 6.103312 6.844276 7.031264 6.804602 3.978395 2.587395 3.759440 1.801046 0.000000 8.053920 6.359602 6.697787 2.060924 3.434593 3.341462 3.845733 2.193709 1.102158 4.481693 4.642611 4.665922 5.754504 6.033830 6.910479 7.037860 6.659946 3.645460 4.079444 4.888767 2.566044 2.481597 0.000000 8.434792 7.101084 7.231266 2.120771 2.746340 2.690037 3.283975 2.177118 1.110369 4.068582 4.091956 4.770840 5.040284 6.140774 6.354684 6.831950 7.104535 2.442962 3.992140 4.084197 2.477300 3.098322 1.809990 0.000000 8.952379 7.490457 8.830225 4.595731 2.176944 4.248179 2.799327 2.803220 4.231852 5.261760 1.118908 5.887011 5.975004 7.031281 7.105592 7.582995 7.963173 4.725636 2.678258 3.090157 3.107622 2.660547 4.929387 4.757295 0.000000 10.160927 8.736026 9.772635 4.891591 2.119326 4.596268 3.408472 2.702104 4.089726 5.906366 1.104698 6.758106 6.558368 8.021247 7.854681 8.516780 9.069785 4.684901 3.811897 3.661250 2.441170 3.132614 4.818386 4.240666 1.799770 0.000000 9.310083 8.195300 9.244071 4.885595 2.119809 4.093530 2.694357 3.413450 4.583206 5.116227 1.104698 6.104386 5.463771 7.197434 6.665259 7.453221 8.375788 4.200369 3.146259 2.422400 3.674328 3.798552 5.523531 4.733653 1.799358 1.787046 0.000000 4.089762 2.645988 3.180505 2.370802 4.625504 2.740259 3.583096 4.418583 3.751140 2.164278 5.772720 1.093255 3.427679 2.190597 3.920812 3.456490 2.733477 3.681979 3.220941 4.289405 5.474058 4.200779 3.987835 4.482337 5.728081 6.609566 6.223699 0.000000 6.118167 6.108960 6.073618 4.104054 4.457278 2.742697 3.311133 5.406630 5.065883 2.180008 5.379391 3.435490 1.097103 3.904985 2.174625 3.438199 5.405651 2.547236 3.910833 2.822625 6.286583 5.896813 6.011506 4.989342 5.894787 6.251363 5.066769 4.332019 0.000000 4.843258 5.747117 5.444267 5.833254 6.680113 4.717286 5.320658 7.515493 7.086903 3.448239 7.517112 3.922424 2.177022 3.428324 1.094760 2.173175 4.695451 4.820516 5.513785 4.857889 8.503430 7.775631 7.878471 7.172722 7.804467 8.495144 7.174749 5.015519 2.502964 0.000000 2.444553 3.955415 3.542092 6.095633 7.615128 5.455030 6.170992 8.092091 7.544551 3.937839 8.528100 3.450223 3.442528 2.179744 2.183102 1.093917 2.739304 5.943711 5.968222 6.065581 9.176031 8.058341 8.070210 7.910164 8.557757 9.555452 8.435256 4.359604 4.346332 2.513192 0.000000 C12H14F3NO 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 0 231.1297095999999 AuxInfo=1/0/N:11,15,13,16,8,9,12,7,10,14,6,17,1,2,3,5,4/E:(13,14,15)/CRV:2.3,3.3,4.3,7.3,9.3,10.3/rA:31FFFONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s13;s14s15;s1s2s3s14;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8821882 0.2205163 0.1997804 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= 43764 LenC2= 7528 LenP2D= 24796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.41D-04 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 -893.862331073150 -893.953879296712 -0.091548223561 -894.100382435483 -0.146503138771 -894.112956949029 -0.012574513546 -894.119105021007 -0.006148071978 -894.120155495278 -0.001050474271 -894.120201116136 -0.000045620858 -894.120204258993 -0.000003142857 -894.120130415957 0.000073843037 -894.120130857466 -0.000000441509 -894.120130786114 0.000000071352 -894.120130900343 -0.000000114229 -894.120130903804 -0.000000003461 -894.120130904116 -0.000000000312 -894.120130904121 -0.000000000005 -894.120130904084 0.000000000037 -894.120130904 16 8.899395641807e+02 -4.563539211538e+03 1.546680234753e+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= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 8.93D-15 1.04D-09 XBig12= 2.45D+02 7.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 6.33D+01 1.31D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 3.26D-01 5.71D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 1.36D-04 1.61D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 2.31D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 2.28D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.06D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.170 9.017 141.472 3.526 -0.776 95.095 281.139 6.660 269.704 20.191 -9.128 154.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1788.200S 2017-11-10T15:00:27.000+01:00 -24.29982 -24.29632 -24.29143 -18.77194 -14.00325 -10.14591 -9.96480 -9.94894 -9.94465 -9.93383 -9.93250 -9.93014 -9.93013 -9.92790 -9.92695 -9.92500 -9.92109 -1.17998 -1.10648 -1.09888 -0.94717 -0.84863 -0.80729 -0.74152 -0.71620 -0.68626 -0.66581 -0.63641 -0.60496 -0.59203 -0.56589 -0.55254 -0.51597 -0.50713 -0.50609 -0.49985 -0.45769 -0.44823 -0.44520 -0.43202 -0.42476 -0.40999 -0.40208 -0.39984 -0.38318 -0.38066 -0.37863 -0.36653 -0.36007 -0.35674 -0.35098 -0.35056 -0.34472 -0.33784 -0.33594 -0.33327 -0.32484 -0.32028 -0.31046 -0.27106 -0.25051 -0.24242 -0.21580 -0.17701 -0.07434 -0.05615 0.03418 0.04027 0.04923 0.05047 0.06919 0.08464 0.08745 0.10149 0.10855 0.10931 0.11898 0.12257 0.12394 0.13103 0.14298 0.14881 0.15405 0.16328 0.16549 0.17472 0.17756 0.18272 0.18949 0.19913 0.20459 0.21415 0.21922 0.22829 0.23561 0.25014 0.25323 0.26037 0.26436 0.27946 0.28677 0.29781 0.30501 0.31033 0.32248 0.33012 0.33162 0.33594 0.34275 0.35143 0.36021 0.36573 0.37513 0.38260 0.38950 0.39230 0.40350 0.40468 0.40945 0.41944 0.43358 0.44591 0.46499 0.47476 0.49926 0.51471 0.53499 0.55378 0.56631 0.57474 0.60786 0.62107 0.63666 0.68077 0.68283 0.72762 0.75319 0.76690 0.77778 0.79076 0.81664 0.82138 0.83761 0.86740 0.88248 0.89159 0.90730 0.91487 0.93297 0.93904 0.95760 0.96678 0.97383 1.00241 1.01233 1.03432 1.03781 1.05315 1.06526 1.09391 1.09499 1.10730 1.10907 1.12490 1.13655 1.14509 1.16720 1.18076 1.19047 1.21813 1.22352 1.25177 1.30014 1.36565 1.45616 1.47481 1.51262 1.77448 1.79580 1.85613 2.18714 22.26871 22.41066 22.47979 22.53531 22.54880 22.55765 22.60083 22.60895 22.65091 22.65680 22.69825 22.76992 31.51983 41.54795 52.91241 52.93815 53.06703 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 F F F O 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 H H -0.168491 -0.167413 -0.165669 -0.285950 -0.068410 -0.125295 -0.420223 -0.348960 -0.307692 0.443621 -0.616846 -0.489703 -0.416965 0.302473 -0.210278 -0.371390 0.239574 0.217596 0.208422 0.232361 0.213600 0.195772 0.220439 0.196256 0.193936 0.225701 0.226429 0.303411 0.241635 0.236147 0.265912 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 F F F O N C C C C C C C C C C C C -0.168491 -0.167413 -0.165669 -0.285950 -0.068410 0.092300 0.020560 0.060412 0.109003 0.443621 0.029221 -0.186292 -0.175330 0.302473 0.025869 -0.105478 0.239574 0.00000 -1.89544111e+00 1.10046380e+00 1.50152169e-01 1.77169974e+02 9.01738492e+00 1.41471592e+02 3.52605784e+00 -7.76071003e-01 9.50947609e+01 -8.3433 0.0002 0.0006 0.0009 2.8630 6.3784 10.3484 19.0513 67.2794 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 9.7444 18.6367 67.2588 78.8274 122.0370 149.7283 152.1993 214.4694 233.4675 240.6478 269.4325 299.8317 313.8589 325.1158 356.9058 370.8582 391.4975 416.4350 430.9460 474.6485 498.8887 516.7527 556.1765 608.9205 619.6791 636.6723 702.5194 713.6203 778.4481 809.5017 831.8434 863.0902 911.5721 925.3730 937.3168 971.2513 985.9486 989.3677 991.9119 1009.3535 1010.9700 1035.3020 1049.1315 1057.5863 1070.5116 1085.3589 1104.6657 1123.6753 1143.5962 1182.4637 1185.5349 1195.6790 1217.2483 1235.6757 1278.1833 1279.2822 1299.1018 1306.9270 1338.7363 1345.5610 1364.8886 1369.3584 1393.7748 1431.1331 1437.8504 1446.7062 1449.9124 1457.1087 1469.9411 1479.4081 1481.0314 1603.0443 1620.4036 2855.9144 2859.8559 2875.8883 2943.6334 2968.0733 3022.6523 3028.6191 3032.4763 3079.6863 3088.3051 3122.9259 3152.0125 3173.9323 3177.5473 13.7407 4.5185 3.9220 4.7193 6.6276 3.8168 3.0534 1.7888 3.6089 2.0463 2.4316 6.2813 3.4283 6.9475 4.4674 2.6198 3.2082 5.6638 5.6983 4.1197 3.3518 8.6304 2.8425 11.9360 4.1571 6.2140 2.3103 5.3920 2.6598 1.5773 3.1954 3.2459 2.7701 1.4720 1.4489 2.4446 5.6481 4.7976 1.6253 5.4067 2.8833 2.2896 2.9070 2.5445 1.9334 2.5861 1.8373 1.5183 2.4949 1.4102 1.1109 1.5539 1.6159 1.3753 1.7655 1.5455 1.5683 1.5858 1.3210 1.4724 1.3825 1.5397 6.4114 1.1574 3.1023 1.0802 1.1039 1.0824 1.0845 2.5107 1.0707 6.2802 6.4220 1.0702 1.0636 1.0605 1.0829 1.0661 1.0743 1.0884 1.0908 1.1010 1.0982 1.0890 1.0915 1.0966 1.0935 0.0008 0.0009 0.0105 0.0173 0.0582 0.0504 0.0417 0.0485 0.1159 0.0698 0.1040 0.3327 0.1990 0.4327 0.3353 0.2123 0.2897 0.5787 0.6235 0.5468 0.4915 1.3578 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