Gaussian 09 GINC-KIMIK2153 CBGUSER 000152454 EM64L-G09RevD.01 2-Sep-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 333.14806099999976 0 1 AuxInfo=1/0/N:24,12,17,18,15,16,22,23,19,20,9,14,10,21,13,11,8,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1,24.4/rA:40P4OOO1O1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6s7;s2;;s5s9s10;s1;s3;;s10;s10;s14s15;s14s16;s13;s13;s8;s19s21;s20s21;s14;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18332.inp" -scrdir="/scratch/" chk=000152454.chk nprocshared=12 mem=21GB #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 000152454 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 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 5 6 7 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 24 2 3 4 12 9 13 11 8 8 21 11 25 26 11 15 16 27 28 29 19 20 17 18 24 17 30 18 31 32 33 22 34 23 35 22 23 36 37 38 39 40 1.6185 1.6145 1.5022 1.7848 1.4163 1.3689 1.229 1.2547 1.2545 1.4202 1.5162 1.0924 1.093 1.4914 1.3765 1.3768 1.0939 1.0927 1.0934 1.391 1.3908 1.3948 1.3948 1.4916 1.3949 1.0839 1.3948 1.0855 1.0868 1.0869 1.3948 1.0836 1.395 1.0864 1.3948 1.3949 1.0871 1.0871 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 6 6 7 2 2 2 11 11 25 11 11 15 5 5 9 1 1 1 27 27 28 3 3 19 17 17 18 10 10 17 10 10 18 14 14 15 14 14 16 13 13 22 13 13 23 8 8 22 19 19 21 20 20 21 14 14 14 38 38 39 1 1 1 1 1 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 4 12 4 12 12 9 13 7 21 21 11 25 26 25 26 26 15 16 16 9 10 10 27 28 29 28 29 29 19 20 20 18 24 24 17 30 30 18 31 31 15 32 32 16 33 33 22 34 34 23 35 35 22 23 23 21 36 36 21 37 37 38 39 40 39 40 40 105.2566 114.3787 105.15 114.8997 103.2009 112.8241 121.068 125.0734 122.0537 118.9656 118.9806 110.0447 108.5328 108.9645 108.7928 109.2015 111.2951 118.6656 118.6602 122.6743 121.6725 119.5935 118.734 109.9314 111.8452 110.4183 107.6871 108.2537 108.5953 119.7353 119.6978 120.5669 119.9999 120.007 119.9931 118.6656 123.8045 117.5299 118.6582 122.4881 118.8537 119.996 120.6575 119.3464 120.0061 120.6715 119.3224 119.7148 122.9435 117.3368 119.7159 120.4956 119.7885 120.0228 119.98 119.9972 120.006 118.0086 121.9851 119.9993 117.9652 122.0355 111.1363 110.0657 111.156 108.7014 106.987 108.6936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 4 12 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 7 7 2 2 25 25 26 26 15 15 16 16 11 11 16 16 11 11 15 15 3 3 20 20 3 3 19 19 18 18 24 24 17 17 24 24 17 17 17 18 18 18 10 10 30 30 10 10 31 31 13 13 34 34 13 13 35 35 8 8 23 23 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 2 2 3 3 3 12 12 12 12 12 12 12 12 12 9 9 9 13 13 21 21 21 21 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 24 24 24 24 24 24 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 9 9 9 13 13 13 27 28 29 27 28 29 27 28 29 11 25 26 19 20 22 23 22 23 5 10 5 10 5 10 5 9 5 9 17 30 17 30 18 31 18 31 22 34 22 34 23 35 23 35 15 32 15 32 16 33 16 33 38 39 40 38 39 40 14 32 14 32 14 33 14 33 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 -48.6066 -175.6728 60.0007 -69.9865 56.7614 -179.999 179.991 -60.435 60.6171 -69.9171 49.6568 170.709 54.6877 174.2617 -64.6861 179.9966 -61.0574 60.2894 0.0005 -179.9817 -0.0028 179.9141 179.9814 -0.1017 -1.794 178.2895 -120.5806 59.5028 117.7692 -62.1474 -179.914 0.0043 0.1248 -179.9569 -179.9606 0.1346 -0.001 -179.9058 179.9595 -0.0058 0.0 -179.9654 -179.9866 0.8394 -0.0047 -179.1786 179.9858 -0.0271 0.0038 179.9909 -0.0033 -179.915 -179.9479 0.1404 0.0023 179.9021 179.9469 -0.1534 149.3144 -90.2089 30.271 -30.6302 89.8466 -149.6736 0.0027 179.9155 179.9135 -0.1737 -0.0006 -179.9017 179.966 0.0649 0.0023 -179.8326 179.222 -0.6129 -0.0007 -179.9836 -179.9879 0.0292 179.9176 -0.2542 0.0008 179.8289 -179.9185 0.0636 -0.0016 179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13093 LenP2D= 39921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00256 0.00355 0.00421 0.00811 0.00928 0.01047 0.01426 0.01632 0.01910 0.01940 0.02019 0.02128 0.02154 0.02156 0.02158 0.02160 0.02169 0.02174 0.02185 0.02201 0.02208 0.02233 0.02274 0.02291 0.02372 0.02805 0.03781 0.06188 0.06490 0.06595 0.07099 0.07171 0.07305 0.07449 0.09965 0.10026 0.11633 0.12379 0.13644 0.14480 0.15095 0.15514 0.15838 0.15919 0.15986 0.15997 0.16003 0.16009 0.16017 0.16022 0.16041 0.16071 0.16192 0.16352 0.18056 0.20913 0.22033 0.22203 0.22829 0.22993 0.23395 0.23917 0.24434 0.24657 0.24982 0.25014 0.25101 0.25290 0.25618 0.26773 0.27878 0.29367 0.31855 0.32801 0.33773 0.34174 0.34247 0.34270 0.34300 0.34337 0.34464 0.34527 0.34588 0.35139 0.35161 0.35171 0.35182 0.35240 0.35329 0.35493 0.35789 0.37198 0.37664 0.40313 0.42278 0.42491 0.42539 0.43454 0.43802 0.46485 0.46536 0.46609 0.46770 0.47269 0.48205 0.48233 0.49481 0.54685 0.63740 0.74726 0.80968 0.81657 0.93527 RFO step: Lambda=-4.89354959D-08. 1 2 3 0.00223554 0.00000162 0.00000000 0.00000123 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.29964 3.36666 3.00066 3.48266 2.75657 2.65542 2.38912 2.44342 2.44514 2.79090 2.91502 2.09483 2.08761 2.81928 2.68698 2.68999 2.07960 2.07677 2.08109 2.68532 2.68201 2.68188 2.68991 2.86487 2.66389 2.07035 2.65376 2.06957 2.07104 2.07228 2.65931 2.06751 2.65223 2.06649 2.66972 2.67373 2.06584 2.06515 2.08918 2.09129 2.08392 1.79749 1.95632 1.85132 2.01216 1.75342 2.06323 2.15671 2.20425 2.16135 2.06206 2.05977 1.97461 1.94282 1.82082 1.91779 1.91886 1.88479 2.14382 2.06830 2.07105 2.09688 2.13124 2.05506 1.89911 1.88084 1.88514 1.95094 1.92022 1.92580 2.16718 2.00080 2.11511 2.06269 2.11499 2.10548 2.10120 2.11131 2.07068 2.10494 2.06204 2.11621 2.11415 2.08187 2.08716 2.11233 2.08196 2.08890 2.07464 2.09776 2.11071 2.08998 2.07305 2.12016 2.08154 2.07750 2.12415 2.08742 2.11288 2.08287 2.07495 2.12304 2.08519 1.94151 1.93650 1.95040 1.86594 1.88601 1.88005 0.05402 -2.11929 1.88827 -1.58665 0.54959 2.78781 -3.05298 -0.93444 1.14611 -1.18684 0.93169 3.01224 1.01755 3.13609 -1.06655 -1.28651 0.88315 2.91157 -0.24361 2.91267 0.00346 -3.13929 -3.14099 -0.00055 0.06123 -3.08288 -2.12201 1.01707 2.08905 -1.05506 3.11837 -0.02065 -0.01851 3.12565 -3.13602 0.00445 0.00086 3.14132 3.13641 -0.00654 -0.00067 3.13956 -3.14089 -0.01223 -0.01491 3.11375 3.13833 -0.00270 0.01095 -3.13008 -0.00298 3.14116 3.13137 -0.00768 0.00317 -3.13857 -3.13122 0.01023 2.22847 -1.97982 0.11879 -0.92054 1.15435 -3.03022 0.00100 3.14004 -3.13949 -0.00045 -0.00138 3.14036 -3.14157 0.00017 0.00631 -3.14090 -3.12225 0.01373 0.00162 3.13997 -3.14055 -0.00220 -3.13657 0.01054 0.00621 -3.12987 3.13255 -0.00588 -0.01023 3.13453 -0.00003 0.00006 -0.00003 0.00000 0.00006 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00010 0.00012 0.00014 0.00016 0.00053 0.00052 0.00049 0.00049 0.00048 0.00045 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00007 -0.00002 0.00000 -0.00029 -0.00026 0.00007 0.00007 -0.00002 -0.00002 0.00006 0.00004 -0.00001 -0.00003 -0.00009 -0.00008 -0.00002 -0.00001 3.29941 3.36673 3.00073 3.48256 2.75685 2.65543 2.38907 2.44345 2.44516 2.79090 2.91506 2.09475 2.08761 2.81930 2.68699 2.68999 2.07961 2.07676 2.08108 2.68531 2.68202 2.68189 2.68990 2.86486 2.66388 2.07035 2.65378 2.06957 2.07105 2.07228 2.65933 2.06751 2.65221 2.06650 2.66970 2.67377 2.06584 2.06515 2.08918 2.09130 2.08392 1.79741 1.95655 1.85141 2.01216 1.75335 2.06302 2.15651 2.20436 2.16134 2.06207 2.05978 1.97457 1.94264 1.82073 1.91816 1.91866 1.88492 2.14385 2.06829 2.07103 2.09691 2.13126 2.05501 1.89901 1.88099 1.88529 1.95095 1.92022 1.92560 2.16718 2.00075 2.11516 2.06268 2.11499 2.10548 2.10121 2.11130 2.07068 2.10495 2.06207 2.11617 2.11415 2.08187 2.08716 2.11234 2.08196 2.08888 2.07459 2.09770 2.11083 2.08999 2.07303 2.12017 2.08153 2.07749 2.12417 2.08744 2.11286 2.08287 2.07492 2.12312 2.08514 1.94154 1.93647 1.95041 1.86593 1.88603 1.88004 0.05444 -2.11896 1.88862 -1.58654 0.54994 2.78787 -3.05621 -0.93765 1.14283 -1.19016 0.92841 3.00889 1.01407 3.13264 -1.07007 -1.28610 0.88388 2.91232 -0.24515 2.91127 0.00335 -3.13934 -3.14118 -0.00068 0.06057 -3.08332 -2.12268 1.01661 2.08811 -1.05578 3.11787 -0.02137 -0.01894 3.12499 -3.13587 0.00461 0.00094 3.14142 3.13630 -0.00665 -0.00072 3.13952 -3.14068 -0.01176 -0.01484 3.11409 3.13811 -0.00283 0.01085 -3.13009 -0.00305 3.14109 3.13126 -0.00779 0.00326 -3.13845 -3.13108 0.01039 2.22900 -1.97930 0.11928 -0.92005 1.15483 -3.02977 0.00098 3.14002 -3.13952 -0.00048 -0.00141 3.14030 3.14158 0.00010 0.00629 -3.14090 -3.12254 0.01346 0.00169 3.14004 -3.14057 -0.00222 -3.13651 0.01058 0.00620 -3.12990 3.13247 -0.00595 -0.01025 3.13452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.009446 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.052351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 5 6 7 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 24 2 3 4 12 9 13 11 8 8 21 11 25 26 11 15 16 27 28 29 19 20 17 18 24 17 30 18 31 32 33 22 34 23 35 22 23 36 37 38 39 40 1.7461 1.7816 1.5879 1.8429 1.4587 1.4052 1.2643 1.293 1.2939 1.4769 1.5426 1.1085 1.1047 1.4919 1.4219 1.4235 1.1005 1.099 1.1013 1.421 1.4193 1.4192 1.4234 1.516 1.4097 1.0956 1.4043 1.0952 1.0959 1.0966 1.4072 1.0941 1.4035 1.0935 1.4128 1.4149 1.0932 1.0928 1.1055 1.1067 1.1028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 4 1 1 6 6 7 2 2 2 11 11 25 11 11 15 5 5 9 1 1 1 27 27 28 3 3 19 17 17 18 10 10 17 10 10 18 14 14 15 14 14 16 13 13 22 13 13 23 8 8 22 19 19 21 20 20 21 14 14 14 38 38 39 1 1 1 1 1 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 4 12 4 12 12 9 13 7 21 21 11 25 26 25 26 26 15 16 16 9 10 10 27 28 29 28 29 29 19 20 20 18 24 24 17 30 30 18 31 31 15 32 32 16 33 33 22 34 34 23 35 35 22 23 23 21 36 36 21 37 37 38 39 40 39 40 40 102.9884 112.0888 106.0728 115.2881 100.4636 118.2141 123.5704 126.2943 123.8364 118.1475 118.0159 113.137 111.3152 104.3255 109.8815 109.9424 107.9903 122.8319 118.505 118.6626 120.1424 122.1109 117.7465 108.8112 107.7643 108.0106 111.7808 110.0204 110.34 124.17 114.6375 121.187 118.1837 121.1801 120.6349 120.3899 120.969 118.6411 120.6043 118.146 121.2497 121.1317 119.2824 119.5857 121.0276 119.2875 119.6849 118.8683 120.1929 120.9346 119.7472 118.7768 121.476 119.2632 119.0321 121.7047 119.6005 121.0593 119.3394 118.886 121.6413 119.4724 111.2404 110.9532 111.7496 106.9106 108.0606 107.7191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 4 12 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 7 7 2 2 25 25 26 26 15 15 16 16 11 11 16 16 11 11 15 15 3 3 20 20 3 3 19 19 18 18 24 24 17 17 24 24 17 17 17 18 18 18 10 10 30 30 10 10 31 31 13 13 34 34 13 13 35 35 8 8 23 23 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 2 2 3 3 3 12 12 12 12 12 12 12 12 12 9 9 9 13 13 21 21 21 21 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 24 24 24 24 24 24 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 9 9 9 13 13 13 27 28 29 27 28 29 27 28 29 11 25 26 19 20 22 23 22 23 5 10 5 10 5 10 5 9 5 9 17 30 17 30 18 31 18 31 22 34 22 34 23 35 23 35 15 32 15 32 16 33 16 33 38 39 40 38 39 40 14 32 14 32 14 33 14 33 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 3.0951 -121.4266 108.1899 -90.9083 31.4892 159.73 -174.9226 -53.5396 65.6671 -68.001 53.3819 172.5887 58.3015 179.6845 -61.1088 -73.7118 50.6006 166.8205 -13.958 166.884 0.1982 -179.8679 -179.9653 -0.0314 3.5085 -176.6359 -121.5821 58.2736 119.6937 -60.4506 178.6693 -1.1834 -1.0607 179.0867 -179.6805 0.2548 0.0491 179.9844 179.703 -0.3749 -0.0384 179.8837 -179.9597 -0.7008 -0.8544 178.4046 179.8133 -0.1544 0.6277 -179.3401 -0.1708 179.975 179.4141 -0.4401 0.1815 -179.8266 -179.4058 0.5862 127.682 -113.4354 6.8063 -52.7432 66.1393 -173.6189 0.0574 179.9112 -179.8793 -0.0256 -0.0789 179.9292 180.0015 0.0096 0.3614 -179.9603 -178.8919 0.7864 0.0926 179.9071 -179.9405 -0.126 -179.7122 0.6039 0.3557 -179.3281 179.4819 -0.3367 -0.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.14806099999976 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3.283454 4.077648 2.497360 3.132674 5.390990 4.185851 4.813711 3.783888 4.194713 5.779598 4.997188 4.858587 1.421009 7.904766 5.901071 6.829044 7.011056 7.802724 0.000000 4.079870 4.676078 2.377315 4.783311 4.588388 4.804265 4.175753 3.774258 4.259426 4.646501 4.280954 5.100452 1.419261 6.353798 4.943186 5.307928 5.803148 6.113687 2.474324 0.000000 5.501203 6.067307 4.192854 5.565818 6.732166 2.377967 2.377100 1.476881 5.694264 6.441812 6.181986 6.906125 2.791191 7.792948 6.275857 7.298725 6.991136 7.917536 2.437263 2.426978 0.000000 4.684938 5.336552 3.753134 4.439399 6.534212 2.778971 3.652589 2.493368 5.235883 6.543792 6.010464 6.246661 2.435265 8.289982 6.433812 7.569118 7.360138 8.365162 1.407245 2.835481 1.412756 0.000000 5.274571 5.808788 3.677878 5.724346 5.893217 3.652835 2.772913 2.492232 5.292363 5.575544 5.434743 6.436249 2.441475 6.836136 5.576733 6.238366 6.229656 6.824935 2.851518 1.403499 1.414877 2.469563 0.000000 9.164511 8.163272 8.248433 10.441454 6.599862 10.410267 9.110044 9.410862 6.763280 4.378709 5.869671 9.689077 8.254720 1.516023 3.856173 3.848927 2.557390 2.554166 9.190440 7.540536 8.801011 9.434344 7.845336 0.000000 3.044474 2.128915 2.782701 3.922350 3.162415 6.559504 6.617343 5.944592 1.108538 2.866371 2.184357 4.443107 2.922668 5.262438 2.907907 4.212822 4.248458 5.223125 3.406344 3.523178 4.688486 4.282923 4.382526 6.682226 0.000000 3.683970 2.036096 4.080032 4.590890 3.150013 8.215624 8.342279 7.674805 1.104714 2.881308 2.182280 4.732127 4.583960 5.291763 2.952910 4.214635 4.291917 5.234820 5.017883 5.238464 6.459437 5.964960 6.155978 6.717476 1.790450 0.000000 2.432166 3.817210 3.023960 3.194497 4.023437 8.979368 9.089697 8.363184 4.824677 6.202215 4.832201 1.100477 4.253612 8.920208 7.256215 6.709601 8.535569 8.073419 4.943229 5.168435 6.917949 6.280509 6.458191 10.387825 5.196166 5.714313 0.000000 2.416626 2.984610 2.869887 3.815834 2.333302 9.270106 9.136733 8.524934 3.692757 4.678991 3.329727 1.098977 4.273517 7.396772 5.863648 5.092812 7.106587 6.483345 5.241957 4.991269 7.051511 6.581393 6.384176 8.870611 4.316620 4.524244 1.821074 0.000000 2.421631 3.094531 3.753680 3.201228 3.747793 9.813806 10.071069 9.272878 4.325917 5.972096 4.502024 1.101268 5.065036 8.801089 6.993059 6.596204 8.333632 8.000295 5.631269 6.113093 7.809306 7.037537 7.427743 10.305944 4.998568 4.944406 1.803788 1.806072 0.000000 5.298504 4.058646 4.863699 6.253882 4.069503 7.534946 7.204601 6.841146 2.626364 2.196648 2.812127 6.413774 4.856112 3.443470 1.095583 3.451053 2.160558 3.916008 5.401395 4.882378 5.891478 5.891859 5.428121 4.717235 2.356091 2.423882 7.244440 6.003176 6.908492 0.000000 5.701791 5.063795 5.043936 7.255257 2.494589 9.933448 8.980553 8.884081 4.206963 2.167134 2.674486 5.528110 5.778297 3.460039 3.431350 1.095170 3.912979 2.183386 7.049742 5.494307 7.686627 7.908953 6.566305 4.736058 4.662753 4.648913 6.184300 4.526765 6.119935 4.348614 0.000000 7.637615 6.475199 6.921747 8.658358 5.837367 8.578390 7.777261 7.789498 5.019584 3.446718 4.726773 8.597847 6.753088 2.176397 2.171132 3.913927 1.095949 3.433739 7.374804 6.330938 7.170955 7.563705 6.559638 2.761290 4.736521 4.790402 9.377659 8.020307 9.154123 2.475919 5.008900 0.000000 7.954063 7.176949 7.078425 9.437558 4.904446 10.757061 9.452418 9.643573 6.024183 3.447201 4.673167 7.994317 7.468006 2.180809 3.917300 2.167925 3.433690 1.096602 8.677852 6.834096 8.720712 9.240479 7.543298 2.754499 6.236034 6.240976 8.620725 7.019786 8.610329 5.012598 2.515573 4.341442 0.000000 2.910745 3.788466 2.769004 2.293135 5.577046 4.854822 5.789212 4.672578 4.234681 6.213931 5.244441 4.572276 2.186330 8.538975 6.375567 7.339861 7.586370 8.407037 1.094082 3.462264 3.436608 2.181808 3.945348 9.883052 3.611929 4.967444 4.680092 5.149178 5.181036 5.787630 7.512766 7.951952 9.308047 0.000000 4.310830 4.826933 2.551471 5.296842 4.092938 5.786801 4.856943 4.672091 4.317713 4.194089 3.944870 4.990247 2.168966 5.813228 4.705997 4.599514 5.487000 5.394342 3.452152 1.093541 3.432214 3.928515 2.183665 6.993520 3.777745 5.325215 5.070447 4.663925 6.041859 4.886725 4.676273 6.152868 6.008069 4.347085 0.000000 5.345109 5.969656 4.668464 4.804244 7.455900 2.434519 3.975846 2.691345 5.960852 7.447301 6.892463 6.976258 3.437671 9.164634 7.235282 8.541125 8.150540 9.323010 2.182384 3.928263 2.168969 1.093194 3.449342 10.279693 5.010686 6.580170 6.997388 7.417642 7.676197 6.583290 8.915864 8.254828 10.230239 2.533708 5.021485 0.000000 6.233794 6.696373 4.560981 6.781679 6.447894 3.975035 2.428102 2.690845 6.044576 5.901008 5.991854 7.271425 3.444509 6.733296 5.850808 6.376222 6.277863 6.767888 3.943939 2.184796 2.172014 3.449625 1.092830 7.577502 5.156378 6.878523 7.275399 7.107345 8.295249 5.837485 6.733513 6.572171 7.389968 5.037823 2.547782 4.334480 0.000000 9.762197 8.697304 8.946359 11.099316 6.973350 11.477291 10.183793 10.471174 7.342154 4.891217 6.352111 10.138844 9.082387 2.175996 4.535714 4.175773 3.330922 2.830785 10.067397 8.419934 9.809003 10.397345 8.820390 1.105547 7.401486 7.232359 10.869466 9.261112 10.690570 5.439622 4.932556 3.596660 2.727028 10.714224 7.808087 11.258549 8.572966 0.000000 9.502990 8.672432 8.411167 10.787107 6.986007 10.284665 8.781961 9.220444 7.294577 4.879198 6.338325 9.996435 8.332888 2.173235 4.468304 4.227136 3.247238 2.915208 9.313226 7.455551 8.693529 9.469453 7.659723 1.106661 7.123860 7.389779 10.601469 9.164970 10.699434 5.343351 5.014297 3.463982 2.889995 10.094591 6.851974 10.344855 7.249394 1.777272 0.000000 9.582811 8.501701 8.706803 10.758204 7.245385 10.319499 9.106785 9.404143 7.060153 4.899194 6.374695 10.274136 8.595840 2.180230 4.075938 4.639575 2.669468 3.473480 9.396243 7.914124 8.909257 9.534196 8.087077 1.102765 6.889304 6.903784 11.003544 9.525919 10.870002 4.740333 5.613797 2.414067 3.822179 10.077224 7.497675 10.298185 7.824968 1.787249 1.784276 0.000000 0.2155681 0.1474648 0.0959127 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13442 LenP2D= 41053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.45D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1464.26927363388 -1463.43470316778 0.834570466100 -1462.22552710992 1.209176057859 -1462.74895595192 -0.523428842005 -1464.82528252520 -2.076326573283 -1464.88582953817 -0.060547012970 -1465.01302095432 -0.127191416149 -1464.99377488917 0.019246065155 -1465.01590311846 -0.022128229292 -1465.02437747726 -0.008474358795 -1465.02448471573 -0.000107238476 -1465.02450740465 -0.000022688913 -1465.02464694584 -0.000139541199 -1465.02464208949 0.000004856355 -1465.02464793063 -0.000005841137 -1465.02464787519 0.000000055436 -1465.02464810998 -0.000000234787 -1465.02464820864 -0.000000098667 -1465.02464821437 -0.000000005723 -1465.02464821460 -0.000000000236 -1465.02464821459 0.000000000012 -1465.02464821464 -0.000000000050 -1465.02464821 22 1.461143568994e+03 -7.693071596800e+03 2.638966218621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190220. IVT= 258870 IEndB= 258870 NGot= 2818572288 MDV= 2044475949 LenX= 2044475949 LenY= 2044397108 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34662847e+00 -3.92476915e-01 2.78846931e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028429489 -0.054708840 0.015269211 -0.023950897 0.021325999 -0.044393557 0.010901398 0.034638669 0.061043998 0.056131144 -0.035291471 -0.056441187 0.010640954 -0.010476562 -0.043339486 0.006329244 0.001853433 -0.051456642 0.015210678 0.028296884 0.042336909 0.000706603 0.000689565 -0.001115605 -0.008420862 0.006601964 0.003639592 0.041203467 -0.030403406 -0.006078647 -0.012346115 0.010367295 0.012881007 -0.009939251 -0.009667650 0.023042894 0.005036308 0.004757314 -0.004033434 -0.010965317 0.010981290 0.007084982 -0.010928939 0.009018592 0.029253296 -0.022788010 0.014692838 -0.017491348 0.006095155 -0.004174420 0.010825603 0.000827039 -0.001922491 -0.013141600 0.005440581 0.008856140 -0.019127759 0.001172611 0.003084670 0.013210655 -0.011656108 -0.016950350 0.005195439 -0.003313703 -0.006172837 -0.013557149 -0.000703223 0.001623042 0.017353074 -0.002827537 0.007674498 0.002564807 -0.007529219 -0.000750616 0.010927946 0.000111378 0.007724560 0.009804046 0.003405485 -0.002655322 0.001868360 -0.004131101 0.001490180 0.005306923 -0.001151390 -0.001919073 -0.005284784 0.006375783 -0.004277671 0.001814535 0.006017561 -0.004421130 -0.004271967 -0.002345440 0.002637721 0.005740414 -0.004591501 0.003746805 -0.002279567 -0.002397291 -0.006322051 -0.002490421 -0.001726663 -0.002630351 0.004190078 0.003589683 0.004799488 -0.002463438 0.003804004 0.005317397 -0.001095782 -0.004019401 0.002857070 -0.003714784 -0.008005982 -0.001512960 0.002260200 -0.000831637 0.001221787 0.006163185 0.061043998 0.017490381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1465.08793479134 -1465.08795599054 -0.000021199204 -1465.08801780117 -0.000061810628 -1465.08801561683 0.000002184348 -1465.08801919707 -0.000003580245 -1465.08801911203 0.000000085042 -1465.08801942439 -0.000000312360 -1465.08801944579 -0.000000021404 -1465.08801944924 -0.000000003446 -1465.08801944990 -0.000000000658 -1465.08801945002 -0.000000000126 -1465.08801944998 0.000000000038 -1465.08801945 12 1.458784007769e+03 -7.705245491761e+03 2.647069075220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190220. IVT= 258870 IEndB= 258870 NGot= 2818572288 MDV= 2044475949 LenX= 2044475949 LenY= 2044397108 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.514452 -18.826582 -18.807561 -18.795561 -18.795440 -18.779549 -18.760167 -14.207114 -10.013725 -10.006320 -9.988451 -9.974646 -9.949501 -9.943694 -9.943045 -9.942640 -9.941629 -9.937985 -9.933878 -9.933463 -9.932677 -9.930748 -9.929877 -9.914931 -6.484564 -4.702510 -4.701041 -4.698278 -1.104259 -0.998749 -0.978245 -0.954711 -0.948635 -0.898694 -0.818590 -0.809797 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0.280071 0.285268 0.295164 0.301268 0.304494 0.313824 0.315492 0.318593 0.320571 0.322983 0.328341 0.334207 0.341745 0.347302 0.360946 0.363402 0.364292 0.368880 0.375821 0.379083 0.380224 0.381454 0.387853 0.392089 0.402090 0.407124 0.409719 0.417292 0.427975 0.432600 0.448304 0.450325 0.456471 0.463074 0.472327 0.482327 0.497663 0.498061 0.506579 0.526684 0.530267 0.537353 0.560913 0.576763 0.586216 0.595122 0.599873 0.604885 0.607860 0.627478 0.630984 0.642306 0.652544 0.657171 0.678864 0.682560 0.683235 0.694072 0.707612 0.723717 0.736159 0.750698 0.768724 0.784172 0.806372 0.816061 0.817434 0.832418 0.863300 0.867121 0.874437 0.885561 0.889065 0.904057 0.908660 0.924862 0.930698 0.934226 0.947763 0.967647 0.981047 0.990587 0.996776 1.020912 1.023827 1.031142 1.044390 1.053662 1.061044 1.081589 1.091144 1.117181 1.139001 1.150857 1.167732 1.188623 1.194677 1.215053 1.260171 1.266748 1.300924 1.325797 1.349841 1.370064 1.437604 1.442344 1.512294 1.540530 1.642729 1.698232 1.742532 1.749655 4.640821 4.710432 4.747982 6.251412 22.231022 22.270728 22.477684 22.502521 22.539213 22.543602 22.545706 22.553295 22.562699 22.590845 22.622835 22.656209 22.680981 22.690678 22.741655 22.756557 31.348084 41.447747 41.458880 41.482761 41.530504 41.543033 41.558871 166.612140 106.133002 29.116336 29.117354 29.116841 29.117026 29.116844 29.118818 22.046897 15.955399 15.957697 15.957244 15.954674 15.956613 15.954565 15.953445 15.954444 15.954490 15.954371 15.954080 15.954273 15.954612 15.954600 15.953036 15.955817 15.607933 14.674208 14.672212 14.675801 2.492402 2.495564 2.591902 2.707548 2.816737 2.802280 1.627639 1.504766 1.827189 1.687843 1.649406 1.679941 1.619512 1.617445 1.588797 2.029343 1.669467 1.769100 1.488082 1.880090 1.631224 1.451088 1.795091 2.156201 1.371865 1.692039 1.702208 1.376244 1.434389 1.427619 1.884090 1.924799 1.398512 1.429330 1.263025 1.214053 1.217401 1.353109 1.436105 1.083799 1.488520 1.911097 1.867711 1.494355 1.261187 1.684157 1.542805 1.634885 1.439711 1.401705 2.013985 2.066173 2.289813 1.947216 2.227228 1.711216 1.233205 2.284528 2.176888 1.461154 1.781735 2.584055 2.308803 2.486462 1.773337 1.592001 1.494091 2.870376 2.069228 2.596139 1.708842 2.221434 1.891104 1.697134 1.921927 2.249883 1.800619 1.682645 1.382803 1.362457 2.047736 1.258227 1.352171 1.402559 1.520009 1.415569 1.267258 1.363870 1.366690 1.376720 1.379990 1.641350 1.292803 1.254563 1.900572 1.991123 1.239498 1.596222 1.321420 1.597170 1.753249 2.015808 1.854525 1.471314 1.412382 1.678878 1.640611 1.474679 1.340091 1.561736 1.517844 1.852101 1.728170 1.400694 1.773275 1.434612 1.546060 1.773237 1.588065 1.617407 1.473897 1.523817 1.660890 1.796501 1.670712 1.858113 1.846005 1.931108 1.919023 2.256671 2.206555 1.942687 2.110995 1.728091 2.019502 1.845820 1.921419 2.031684 1.732920 2.253858 2.306711 1.910192 1.736938 2.276272 2.156147 2.029538 1.868475 2.068025 1.997244 2.245756 2.475094 2.208617 2.232691 2.613581 2.159099 2.678736 3.093939 2.793830 3.165160 2.572050 2.341659 2.388456 2.231022 2.200452 2.369957 2.343978 2.635291 2.293154 2.501006 2.327425 2.538017 2.387419 2.324267 2.508524 2.485267 2.554172 2.547679 2.562999 2.334536 2.663748 2.997999 2.903393 2.725092 2.815576 2.782379 2.850476 2.865802 2.843463 2.896314 2.914129 2.939977 2.951576 2.976332 2.928376 2.889083 2.935040 3.037877 2.954565 2.570925 2.853190 2.759692 2.722375 2.795953 2.723242 3.101291 3.063282 2.677042 2.714382 2.714210 2.782332 2.588598 2.756143 2.847548 2.934683 2.913534 3.966514 3.052561 3.014139 4.550197 4.846508 5.066637 5.142304 5.405830 5.376210 11.458453 11.489895 11.515004 25.442155 57.409168 57.411972 57.415368 57.408865 57.397835 57.406473 57.405778 57.400447 57.399242 57.393679 57.388047 57.389249 57.397839 57.397959 57.383093 57.381221 80.066679 105.852201 105.850332 105.846023 105.844349 105.840523 105.838638 431.465298 1.458784007769D+03 PT27236.100S Sat Sep 2 10:43:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.286723 -0.488142 -0.545196 -0.577487 -0.163662 -0.200333 -0.206693 0.029881 -0.373228 0.308139 0.100347 -0.940444 0.407797 0.468498 -0.351164 -0.351653 -0.429663 -0.402887 -0.298425 -0.361319 0.393057 -0.383573 -0.344463 -0.806202 0.231909 0.252304 0.297657 0.246495 0.290430 0.239610 0.286202 0.244329 0.249184 0.330015 0.267783 0.295928 0.293292 0.231680 0.244021 0.229254 0.00000 -18.77955 -18.76017 -14.20711 -10.01373 -10.00632 -9.98845 -9.97465 -9.94950 -9.94369 -9.94304 -9.94264 -9.94163 -9.93799 -9.93388 -9.93346 -9.93268 -9.93075 -9.92988 -9.91493 -6.48456 -4.70251 -4.70104 -4.69828 -1.10426 -0.99875 -0.97825 -0.95471 -0.94863 -0.89869 -0.81859 -0.80980 -0.74418 -0.74009 -0.71358 -0.71151 -0.70432 -0.68550 -0.64954 -0.64400 -0.59386 -0.58205 -0.57696 -0.56456 -0.53910 -0.52491 -0.49884 -0.48719 -0.47977 -0.46473 -0.46248 -0.45850 -0.44653 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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 P O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.259386 -0.481337 -0.536600 -0.594903 -0.234988 -0.213068 -0.217506 0.021284 -0.398820 0.302061 0.136369 -0.881963 0.349498 0.445539 -0.337753 -0.346050 -0.419312 -0.349052 -0.306238 -0.345201 0.379242 -0.343395 -0.333952 -0.799142 0.240955 0.269580 0.273013 0.320447 0.276432 0.238102 0.275616 0.240389 0.239614 0.316393 0.268398 0.288824 0.289235 0.236837 0.241489 0.230576 0.00000 -3.15379063e+00 -2.08060968e-01 3.35227879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0161 -0.5288 0.8521 8.0786 -155.2909 -154.4464 -148.4463 -25.2587 -5.5475 -13.0069 -2.5630 -1.7185 4.2815 -25.2587 -5.5475 -13.0069 -140.3005 1.4548 -68.5464 -100.9302 24.7454 -3.5273 -18.5017 48.3123 -27.6979 -50.2671 -8239.9636 -4651.2788 -1275.5686 -558.4987 -369.6452 -282.8061 -820.0550 -54.5498 -698.1108 -2511.3022 -1557.2763 -1136.1160 -303.4284 -53.4354 10.5128 0 -1465.0880194 7.291E-9 1.988E-5 -1.905534,-1.2776746,3.1832085,-18.7792131,-4.1244625,-9.6702791 C01 [X(C16H16N1O6P1)] -3.1537906 -0.208061 0.3352279 @ 0.000002070 -0.000036148 -0.000110497 0.000058068 -0.000055288 -0.000000735 0.000019026 0.000068942 0.000049792 -0.000003543 0.000008378 0.000040069 -0.000003734 -0.000009298 -0.000000439 0.000002102 -0.000002292 0.000014720 -0.000004933 0.000005721 0.000022801 -0.000011394 -0.000008539 0.000002955 -0.000055049 0.000072596 0.000010034 -0.000005672 0.000007790 -0.000009715 0.000029080 -0.000001716 -0.000012564 0.000019662 0.000005134 0.000002070 -0.000041417 -0.000036365 0.000008513 0.000000907 0.000003058 -0.000011040 0.000006598 -0.000005425 0.000000710 0.000001767 -0.000005550 -0.000004407 -0.000002119 0.000006806 0.000000921 -0.000003912 -0.000003865 -0.000008406 -0.000004424 0.000008170 0.000006673 0.000005223 0.000007664 0.000006942 0.000009604 0.000009852 0.000009372 0.000003855 0.000000016 0.000004152 -0.000012020 -0.000012184 0.000010196 -0.000004053 -0.000004147 -0.000006632 0.000003829 -0.000003521 0.000006803 0.000017371 -0.000010898 -0.000002003 0.000009912 -0.000010915 -0.000016080 0.000002795 -0.000000908 0.000007313 -0.000024486 0.000012075 -0.000002966 -0.000000272 0.000001581 -0.000004826 -0.000002901 -0.000001875 -0.000009629 0.000001318 0.000001139 -0.000003771 -0.000005767 -0.000003523 -0.000008846 0.000009180 -0.000000368 0.000005565 -0.000005885 -0.000001947 0.000003814 0.000002234 0.000001204 0.000009052 -0.000004936 -0.000000632 0.000006202 -0.000002902 -0.000002599 -0.000006367 -0.000003017 -0.000001694 -0.000004207 -0.000002162 -0.000000428 -0.000005539 333.14806099999976 AuxInfo=1/0/N:24,12,17,18,15,16,22,23,19,20,9,14,10,21,13,11,8,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1,24.4/rA:40P4OOO1O1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6s7;s2;;s5s9s10;s1;s3;;s10;s10;s14s15;s14s16;s13;s13;s8;s19s21;s20s21;s14;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000152454 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.14806099999976 0 1 AuxInfo=1/0/N:24,12,17,18,15,16,22,23,19,20,9,14,10,21,13,11,8,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1,24.4/rA:40P4OOO1O1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6s7;s2;;s5s9s10;s1;s3;;s10;s10;s14s15;s14s16;s13;s13;s8;s19s21;s20s21;s14;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15788.inp" -scrdir="/scratch/" chk=000152454-Freq.chk nprocshared=12 mem=21GB #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 000152454 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 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000064 0.081917 0.027252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2134.3043918848 280 652 280 91 91 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.14806099999976 AuxInfo=1/0/N:24,12,17,18,15,16,22,23,19,20,9,14,10,21,13,11,8,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1,24.4/rA:40P4OOO1O1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6s7;s2;;s5s9s10;s1;s3;;s10;s10;s14s15;s14s16;s13;s13;s8;s19s21;s20s21;s14;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746095 0.000000 1.781559 2.760637 0.000000 1.587880 2.766847 2.848186 0.000000 3.322951 2.762748 3.169596 4.888031 0.000000 7.456657 7.962880 6.403344 7.147329 8.985504 0.000000 7.807637 8.258969 6.358265 7.942725 8.561964 2.282374 0.000000 6.948334 7.451585 5.669257 6.902084 8.121248 1.293003 1.293913 0.000000 2.827284 1.458713 2.999678 3.927880 2.436489 7.626291 7.659159 7.000764 0.000000 4.882673 3.869959 4.304188 6.248324 2.414404 8.507205 7.841337 7.595792 2.597712 0.000000 3.486285 2.505126 3.223797 4.911676 1.264267 8.324089 7.946494 7.498768 1.542564 1.491899 0.000000 1.842945 2.868297 2.786210 2.946998 3.193838 8.998598 9.116157 8.377980 3.916471 5.400188 3.965268 0.000000 2.848196 3.643257 1.405186 3.377224 4.262226 5.009348 5.007937 4.268047 3.588028 4.759344 3.996817 4.136287 0.000000 7.670709 6.663389 6.826046 8.970315 5.115464 9.572515 8.443449 8.579510 5.281018 2.862733 4.353891 8.195020 6.935260 0.000000 5.590295 4.434459 4.996185 6.744954 3.707515 8.083423 7.470292 7.251280 2.985954 1.421887 2.558862 6.445301 5.116677 2.463719 0.000000 5.837063 5.009961 5.120787 7.313683 2.849046 9.438560 8.488688 8.413982 3.897719 1.423481 2.505807 5.995088 5.650557 2.461502 2.447389 0.000000 6.962285 5.843435 6.226481 8.117462 4.871052 8.652721 7.788454 7.774749 4.395515 2.457011 3.842554 7.760113 6.221577 1.419190 1.409671 2.817980 0.000000 7.157270 6.286096 6.323112 8.590245 4.252960 9.925080 8.766364 8.864473 5.054051 2.456380 3.804457 7.387488 6.663210 1.423440 2.820701 1.404310 2.438954 0.000000 3.283454 4.077648 2.497360 3.132674 5.390990 4.185851 4.813711 3.783888 4.194714 5.779598 4.997187 4.858587 1.421009 7.904766 5.901071 6.829045 7.011055 7.802724 0.000000 4.079870 4.676078 2.377315 4.783311 4.588388 4.804264 4.175753 3.774258 4.259426 4.646501 4.280954 5.100452 1.419261 6.353798 4.943187 5.307929 5.803148 6.113687 2.474324 0.000000 5.501203 6.067308 4.192854 5.565819 6.732166 2.377966 2.377100 1.476881 5.694264 6.441812 6.181986 6.906125 2.791191 7.792948 6.275857 7.298725 6.991136 7.917536 2.437263 2.426977 0.000000 4.684938 5.336552 3.753134 4.439399 6.534212 2.778971 3.652590 2.493369 5.235884 6.543792 6.010464 6.246661 2.435265 8.289982 6.433812 7.569118 7.360138 8.365162 1.407245 2.835480 1.412756 0.000000 5.274571 5.808788 3.677878 5.724347 5.893217 3.652835 2.772914 2.492232 5.292363 5.575545 5.434743 6.436249 2.441476 6.836136 5.576733 6.238366 6.229655 6.824935 2.851518 1.403499 1.414877 2.469563 0.000000 9.164511 8.163272 8.248433 10.441455 6.599862 10.410266 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5.019584 3.446718 4.726773 8.597846 6.753087 2.176397 2.171132 3.913926 1.095949 3.433739 7.374804 6.330938 7.170955 7.563705 6.559638 2.761290 4.736521 4.790402 9.377659 8.020307 9.154123 2.475919 5.008900 0.000000 7.954063 7.176949 7.078425 9.437558 4.904447 10.757061 9.452418 9.643572 6.024183 3.447201 4.673168 7.994317 7.468006 2.180808 3.917301 2.167925 3.433689 1.096602 8.677852 6.834096 8.720712 9.240479 7.543298 2.754499 6.236034 6.240976 8.620725 7.019786 8.610328 5.012598 2.515574 4.341441 0.000000 2.910745 3.788466 2.769004 2.293136 5.577046 4.854821 5.789212 4.672578 4.234682 6.213931 5.244441 4.572276 2.186330 8.538975 6.375567 7.339862 7.586370 8.407037 1.094082 3.462263 3.436607 2.181807 3.945348 9.883052 3.611930 4.967444 4.680093 5.149178 5.181036 5.787630 7.512766 7.951952 9.308047 0.000000 4.310830 4.826933 2.551471 5.296843 4.092938 5.786800 4.856944 4.672091 4.317713 4.194089 3.944870 4.990247 2.168965 5.813227 4.705997 4.599514 5.487000 5.394342 3.452151 1.093541 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8.820391 1.105548 7.401487 7.232359 10.869466 9.261113 10.690570 5.439623 4.932556 3.596660 2.727028 10.714224 7.808087 11.258549 8.572966 0.000000 9.502990 8.672433 8.411168 10.787108 6.986007 10.284665 8.781962 9.220444 7.294578 4.879198 6.338326 9.996435 8.332888 2.173235 4.468304 4.227136 3.247238 2.915208 9.313226 7.455552 8.693529 9.469453 7.659723 1.106660 7.123860 7.389779 10.601469 9.164971 10.699433 5.343351 5.014297 3.463982 2.889995 10.094591 6.851975 10.344856 7.249394 1.777271 0.000000 9.582810 8.501701 8.706803 10.758204 7.245385 10.319498 9.106785 9.404143 7.060153 4.899194 6.374695 10.274135 8.595840 2.180230 4.075938 4.639575 2.669468 3.473480 9.396242 7.914124 8.909257 9.534196 8.087077 1.102766 6.889303 6.903784 11.003543 9.525919 10.870002 4.740333 5.613797 2.414067 3.822179 10.077224 7.497675 10.298185 7.824968 1.787249 1.784276 0.000000 C16H16NO6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.14806099999976 AuxInfo=1/0/N:24,12,17,18,15,16,22,23,19,20,9,14,10,21,13,11,8,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.1,24.4/rA:40P4OOO1O1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6s7;s2;;s5s9s10;s1;s3;;s10;s10;s14s15;s14s16;s13;s13;s8;s19s21;s20s21;s14;s9;s9;s12;s12;s12;s15;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2155681 0.1474648 0.0959127 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= 16290 NPrTT= 83172 LenC2= 13442 LenP2D= 41053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.45D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1464.33605370921 -1463.42125557998 0.914798129234 -1458.30350322063 5.117752359351 -1464.62591969086 -6.322416470234 -1464.95239869684 -0.326479005975 -1465.03399142742 -0.081592730584 -1465.07345294917 -0.039461521751 -1465.07887206702 -0.005419117843 -1465.08692857227 -0.008056505254 -1465.08767427530 -0.000745703035 -1465.08782362482 -0.000149349518 -1465.08784781056 -0.000024185740 -1465.08787142998 -0.000023619413 -1465.08787892945 -0.000007499471 -1465.08788151406 -0.000002584613 -1465.08799822784 -0.000116713775 -1465.08799850916 -0.000000281329 -1465.08799711279 0.000001396374 -1465.08799865525 -0.000001542463 -1465.08799900437 -0.000000349120 -1465.08799902321 -0.000000018834 -1465.08799902477 -0.000000001558 -1465.08799902484 -0.000000000076 -1465.08799902487 -0.000000000031 -1465.08799902 24 1.458784026464e+03 -7.705245355730e+03 2.647068938356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785190680. IVT= 259330 IEndB= 259330 NGot= 2818572288 MDV= 2044475489 LenX= 2044475489 LenY= 2044396648 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943363. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 8.05D+02 1.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.72D+02 5.27D+00. 120 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.51D+00 9.77D-02. 120 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.18D-03 3.63D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.36D-07 3.22D-05. 16 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.09D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.84D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.465 8.872 294.130 38.807 -6.986 169.542 434.118 27.717 592.266 141.778 -10.026 386.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3848.600S Sat Sep 2 10:49:22 2017 -76.51445 -18.82658 -18.80755 -18.79556 -18.79544 -18.77955 -18.76016 -14.20712 -10.01372 -10.00634 -9.98844 -9.97466 -9.94949 -9.94371 -9.94304 -9.94266 -9.94162 -9.93800 -9.93390 -9.93345 -9.93267 -9.93074 -9.92987 -9.91493 -6.48456 -4.70251 -4.70104 -4.69828 -1.10426 -0.99875 -0.97825 -0.95471 -0.94864 -0.89869 -0.81860 -0.80980 -0.74418 -0.74009 -0.71359 -0.71151 -0.70431 -0.68550 -0.64953 -0.64400 -0.59386 -0.58205 -0.57696 -0.56457 -0.53910 -0.52492 -0.49885 -0.48719 -0.47977 -0.46473 -0.46249 -0.45849 -0.44652 -0.43400 -0.43032 -0.42774 -0.42185 -0.41690 -0.40920 -0.40537 -0.40092 -0.40055 -0.39748 -0.39666 -0.38253 -0.38034 -0.37468 -0.36596 -0.36137 -0.34436 -0.33907 -0.33454 -0.33006 -0.32278 -0.32029 -0.30857 -0.27693 -0.26687 -0.26010 -0.25832 -0.25595 -0.25360 -0.25027 -0.24676 -0.23791 -0.23408 -0.22947 -0.13414 -0.11694 -0.07046 -0.06622 -0.06097 -0.04366 -0.02998 -0.02690 0.02595 0.04616 0.05896 0.06161 0.06817 0.07731 0.07899 0.08195 0.08774 0.09887 0.10981 0.11433 0.12063 0.12776 0.13064 0.13534 0.13792 0.14247 0.14643 0.14999 0.15444 0.15726 0.16071 0.16181 0.16630 0.17071 0.17683 0.18914 0.19592 0.20894 0.21957 0.22268 0.22577 0.22915 0.23918 0.24028 0.24655 0.24702 0.25463 0.26425 0.27279 0.28008 0.28526 0.29515 0.30127 0.30447 0.31380 0.31551 0.31860 0.32053 0.32298 0.32833 0.33419 0.34174 0.34729 0.36087 0.36342 0.36427 0.36888 0.37583 0.37906 0.38022 0.38141 0.38784 0.39207 0.40211 0.40714 0.40972 0.41731 0.42798 0.43257 0.44831 0.45032 0.45647 0.46308 0.47231 0.48232 0.49768 0.49807 0.50659 0.52669 0.53026 0.53736 0.56092 0.57679 0.58623 0.59515 0.59989 0.60490 0.60787 0.62751 0.63096 0.64235 0.65262 0.65718 0.67887 0.68257 0.68324 0.69408 0.70761 0.72372 0.73617 0.75069 0.76872 0.78419 0.80639 0.81607 0.81743 0.83241 0.86331 0.86712 0.87443 0.88556 0.88906 0.90405 0.90867 0.92487 0.93068 0.93423 0.94776 0.96765 0.98105 0.99060 0.99680 1.02095 1.02387 1.03115 1.04439 1.05365 1.06103 1.08159 1.09114 1.11717 1.13901 1.15089 1.16773 1.18860 1.19467 1.21505 1.26016 1.26670 1.30093 1.32576 1.34986 1.37004 1.43759 1.44237 1.51231 1.54053 1.64273 1.69826 1.74257 1.74968 4.64082 4.71042 4.74798 6.25141 22.23101 22.27074 22.47769 22.50251 22.53922 22.54359 22.54571 22.55330 22.56270 22.59083 22.62284 22.65622 22.68096 22.69069 22.74164 22.75657 31.34808 41.44775 41.45889 41.48276 41.53051 41.54303 41.55887 166.61214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.260032 -0.481508 -0.536730 -0.594980 -0.235067 -0.213054 -0.217485 0.021328 -0.398887 0.302024 0.136542 -0.882171 0.349643 0.445564 -0.337838 -0.345947 -0.419364 -0.349060 -0.306499 -0.345275 0.379052 -0.343287 -0.333956 -0.799155 0.240960 0.269563 0.273013 0.320453 0.276433 0.238141 0.275588 0.240396 0.239644 0.316530 0.268388 0.288826 0.289224 0.236848 0.241494 0.230576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O N C C C C C C C C C C C C C C C C 1.260032 -0.481508 -0.536730 -0.594980 -0.235067 -0.213054 -0.217485 0.021328 0.111636 0.302024 0.136542 -0.012272 0.349643 0.445564 -0.099697 -0.070358 -0.178968 -0.109416 0.010031 -0.076887 0.379052 -0.054461 -0.044732 -0.090237 0.00000 -3.14825232e+00 1.04192536e-01 -4.25777536e-01 2.39464552e+02 8.87222377e+00 2.94129678e+02 3.88072809e+01 -6.98625204e+00 1.69542152e+02 -28.5170 -7.0312 -2.0416 -0.0004 0.0009 0.0011 5.0303 7.2791 19.0597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.3561 7.1091 18.4647 22.1263 35.4843 45.2685 69.1129 72.9438 98.4436 103.7865 109.3622 133.4284 157.0920 165.4033 181.7548 198.3681 203.8970 228.2701 262.5423 269.4059 292.7731 294.2435 323.3727 341.3763 346.3926 388.7384 399.5741 417.0820 438.4652 454.7669 462.7313 493.7837 502.8490 549.1577 559.8451 579.1782 609.6673 624.0232 632.7871 660.3808 667.3029 721.9863 726.8795 733.6559 757.6671 778.1935 805.7995 819.8954 835.9032 840.6149 859.8622 873.2566 943.2938 955.1283 957.0111 966.5653 983.2381 984.3659 988.4608 998.2927 999.8367 1002.1123 1012.2183 1048.2070 1053.9841 1067.5527 1093.7196 1107.8356 1126.2782 1168.8653 1194.8266 1208.8020 1223.8639 1224.6573 1226.8466 1243.2458 1293.5396 1311.3314 1330.3604 1336.7896 1355.8243 1374.7285 1395.2401 1399.0051 1415.6559 1424.6437 1429.3077 1433.5529 1445.4323 1467.8201 1470.3934 1472.7111 1504.9051 1565.8385 1587.0032 1598.3066 1602.8079 1623.4598 2980.7941 2981.2682 3023.2239 3059.8055 3060.2293 3091.9917 3128.1053 3129.6127 3145.6977 3150.5535 3158.8737 3159.4892 3159.6963 3169.0797 3183.9006 3189.8208 1.0275 6.9839 5.1620 4.9322 5.7471 5.3780 6.7946 6.7823 7.0014 5.4492 5.5237 4.2313 1.3375 2.4490 5.7196 4.9251 7.7756 3.7427 3.8397 6.0015 5.4729 6.1933 8.2523 5.4903 4.6836 6.0560 2.8234 3.0586 7.6121 3.2123 5.0387 3.4181 7.4987 7.2764 2.8955 4.9223 6.0873 7.4762 6.9579 9.1828 4.9660 3.0448 6.9611 4.9442 5.9620 9.9233 5.6300 1.3605 7.2705 1.2821 1.2666 1.5293 3.9876 1.6549 1.5249 1.4360 1.7596 1.3673 1.4668 2.2069 1.5771 1.4440 2.8542 1.5923 5.3245 5.3417 3.1456 1.2728 1.3129 1.5226 1.1601 2.8642 5.9170 1.1162 3.4132 2.4701 1.2888 1.3127 1.4991 1.1700 7.7336 4.1162 10.0268 1.2633 3.6336 1.0620 3.7562 1.0869 1.0459 1.0488 1.1216 2.3326 2.5972 6.0688 7.8634 7.8968 6.6752 6.6659 1.0393 1.0603 1.0305 1.0968 1.0988 1.0993 1.0878 1.0890 1.1018 1.0964 1.0928 1.0968 1.1028 1.0892 1.0951 1.0972 0.0005 0.0002 0.0010 0.0014 0.0043 0.0065 0.0191 0.0213 0.0400 0.0346 0.0389 0.0444 0.0194 0.0395 0.1113 0.1142 0.1905 0.1149 0.1559 0.2566 0.2764 0.3159 0.5084 0.3770 0.3311 0.5392 0.2656 0.3135 0.8622 0.3914 0.6357 0.4910 1.1171 1.2929 0.5347 0.9728 1.3331 1.7153 1.6415 2.3595 1.3029 0.9351 2.1670 1.5679 2.0165 3.5406 2.1538 0.5389 2.9932 0.5338 0.5518 0.6871 2.0905 0.8895 0.8229 0.7904 1.0023 0.7806 0.8444 1.2959 0.9289 0.8544 1.7230 1.0308 3.4849 3.5868 2.2170 0.9204 0.9813 1.2257 0.9758 2.4658 5.2218 0.9863 3.0268 2.2495 1.2706 1.3300 1.5632 1.2319 8.3761 4.5833 11.5003 1.4568 4.2905 1.2700 4.5212 1.3160 1.2875 1.3313 1.4288 2.9807 3.4655 8.7669 11.6685 11.8856 10.1036 10.3512 5.4409 5.5526 5.5495 6.0502 6.0626 6.1924 6.2713 6.2844 6.4238 6.4122 6.4250 6.4508 6.4870 6.4453 6.5405 6.5776 0.5010 0.5886 0.4366 0.4019 0.1353 1.8343 4.5558 1.1428 4.2058 0.2928 1.3819 5.6732 1.8813 6.9578 10.5945 8.5031 1.1246 1.8092 1.0404 2.5546 2.1405 2.4338 12.3922 16.2592 26.0691 12.8841 0.0516 0.0215 45.7047 30.7948 8.6383 15.6885 7.6835 5.4268 1.4199 53.0204 43.0658 25.7690 0.5940 114.6673 18.0139 2.2319 68.9880 6.3528 24.5171 15.7917 0.3057 42.4488 237.3697 5.4845 7.9166 77.7618 192.5728 55.0015 6.0614 62.0423 1.3713 0.0960 31.7026 2.5147 1.9196 2.2678 0.1750 13.7283 20.4193 300.1969 25.1206 23.1804 17.5904 272.7763 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