Gaussian 09 GINC-KIMIK2024 CBGUSER 000259684 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32179.inp" -scrdir="/scratch/" chk=000259684.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259684 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 21 20 21 20 5 5 10 7 8 13 10 11 9 14 12 15 12 16 20 22 17 23 18 24 19 25 17 26 27 19 28 29 30 31 32 1.376 1.4556 1.2092 1.2186 1.2191 1.4877 1.4232 1.4585 1.4209 1.454 1.4255 1.4138 1.4221 1.4373 1.4224 1.3676 1.3891 1.4925 1.0998 1.3795 1.0941 1.3806 1.092 1.3793 1.0908 1.4087 1.095 1.0899 1.4159 1.0909 1.0897 1.0941 1.0944 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 4 7 7 8 6 6 10 6 6 9 8 8 12 5 5 7 7 7 16 9 9 10 6 6 17 8 8 18 9 9 19 11 11 17 13 13 16 14 14 19 15 15 18 1 1 2 1 1 1 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 4 10 10 8 13 13 10 11 11 9 14 14 12 15 15 7 12 12 16 20 20 10 22 22 17 23 23 18 24 24 19 25 25 17 26 26 16 27 27 19 28 28 18 29 29 2 11 11 30 31 32 31 32 32 115.9925 124.8816 117.0104 117.9929 120.7407 119.4841 119.7638 116.913 117.7938 125.2916 119.4382 122.2308 118.3199 119.0959 120.2323 120.6461 122.6304 115.3233 121.9138 120.9781 122.8245 116.0283 121.1313 118.2885 120.5592 121.2836 118.9075 119.8088 120.8042 119.2174 119.9778 120.2051 119.1363 120.6585 120.5044 119.8865 119.6075 119.4348 120.9518 119.6036 120.5376 120.3747 119.0877 119.8902 120.7572 119.3525 122.3526 109.4445 127.9581 102.5066 110.122 108.5842 112.4443 111.9822 110.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 3 3 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 12 12 5 5 7 7 7 7 20 20 7 7 16 16 6 6 23 23 8 8 24 24 9 9 25 25 11 11 26 26 14 14 28 28 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 2 11 30 31 32 7 12 7 12 10 11 10 11 9 14 9 14 17 23 17 23 5 12 5 12 16 20 16 20 12 15 12 15 18 24 18 24 10 22 10 22 19 25 19 25 9 22 9 22 17 26 17 26 1 2 1 2 16 27 16 27 19 28 19 28 18 29 18 29 13 27 13 27 15 29 15 29 -7.8885 177.379 173.5996 53.748 -67.7744 -155.3055 28.8092 28.4013 -147.484 -8.2644 171.3047 172.9622 -7.4688 1.4409 -177.3269 -179.7891 1.4431 2.1914 -177.8294 -176.5942 3.3851 -165.6373 9.9806 14.8298 -169.5524 8.0773 -167.0069 -172.3935 12.5224 4.2276 -177.6009 -176.9564 1.2151 177.8529 -1.869 -0.9281 179.35 -2.7113 175.6278 179.125 -2.5359 -0.6654 179.2911 177.4774 -2.566 171.3237 -6.9778 -4.594 177.1045 -3.2734 177.1932 172.1301 -7.4033 -138.9523 46.6925 45.7376 -128.6176 2.7887 -178.3582 -177.1904 1.6627 0.0786 -179.8014 179.7985 -0.0815 -0.2041 179.8725 179.8401 -0.0834 -2.2723 178.859 177.2625 -1.6063 0.5 -179.5755 -179.6185 0.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9768 LenP2D= 32088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.42D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00550 0.00757 0.01555 0.01595 0.01656 0.01688 0.01749 0.01788 0.01860 0.01927 0.01966 0.01985 0.02008 0.02028 0.02067 0.02078 0.02101 0.02110 0.02139 0.02155 0.02205 0.02226 0.02339 0.05173 0.06560 0.09862 0.10183 0.10569 0.15316 0.15955 0.15984 0.15986 0.15996 0.16000 0.16001 0.16006 0.16018 0.16031 0.16479 0.21997 0.22113 0.22551 0.23409 0.23612 0.23883 0.24390 0.24657 0.24919 0.24931 0.25010 0.25620 0.26301 0.26994 0.27658 0.32711 0.32993 0.33811 0.33927 0.34130 0.34286 0.34341 0.34397 0.34452 0.34673 0.34714 0.34743 0.34821 0.34869 0.37137 0.37547 0.38609 0.39136 0.39524 0.39890 0.40454 0.42084 0.43089 0.44033 0.44469 0.46746 0.47352 0.48467 0.48675 0.50616 0.52562 0.62578 0.71348 0.96286 0.99565 RFO step: Lambda=-3.51295083D-08. 1 2 0.00120763 0.00000052 0.00000025 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.63028 2.80382 2.37240 2.43356 2.44438 2.80932 2.73425 2.77478 2.70001 2.74973 2.72154 2.72239 2.69885 2.71122 2.70155 2.61360 2.65610 2.83089 2.06818 2.64141 2.06511 2.65035 2.06598 2.64216 2.07061 2.67779 2.06583 2.06822 2.69213 2.06991 2.06871 2.07638 2.08460 2.08295 2.00784 2.16045 2.06533 2.05468 2.10440 2.06943 2.10926 2.03803 2.07232 2.17279 2.07982 2.15059 2.05257 2.08071 2.10243 2.09875 2.13841 1.99943 2.13711 2.09805 2.12732 2.04789 2.11375 2.09368 2.07446 2.12115 2.09050 2.07154 2.11631 2.10151 2.06533 2.10422 2.07402 2.10494 2.10504 2.07263 2.10502 2.09008 2.09925 2.09294 2.10681 2.08775 2.08862 2.08394 2.10354 2.09570 2.14842 1.95106 2.18052 1.82678 1.92583 1.91451 1.94353 1.94320 1.90879 -0.06767 -3.12745 -3.08833 1.10220 -1.00182 -2.70171 0.57451 0.51616 -2.49080 -0.13012 3.00161 3.02622 -0.12523 0.00969 -3.10954 3.13619 0.01695 0.01582 -3.12582 -3.11097 0.03057 -2.83160 0.16482 0.32048 -2.96628 0.14998 -2.83665 -3.00229 0.29426 0.08631 -3.11006 -3.07639 0.01043 3.10591 -0.02706 -0.01366 3.13657 -0.05663 3.02961 3.13962 -0.05733 0.00090 -3.13822 3.08715 -0.05196 2.93392 -0.15292 -0.07316 3.12319 -0.06373 3.11180 2.92979 -0.17786 -2.60792 0.61728 0.68439 -2.37359 0.07221 -3.11565 -3.06933 0.02600 0.00560 -3.13460 3.13873 -0.00147 -0.00929 3.13735 3.12978 -0.00677 -0.04837 3.13932 3.05865 -0.03685 0.00617 -3.14045 -3.13682 -0.00025 -0.00006 0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 -0.00005 -0.00001 0.00000 -0.00003 0.00010 0.00002 -0.00002 -0.00004 -0.00010 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00006 -0.00002 0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00004 -0.00009 0.00008 0.00006 0.00014 -0.00019 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00006 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00009 -0.00006 -0.00003 -0.00002 0.00001 -0.00010 0.00004 -0.00001 0.00007 -0.00009 -0.00011 -0.00105 -0.00109 -0.00112 0.00081 0.00052 0.00072 0.00043 0.00048 0.00037 0.00050 0.00039 -0.00027 -0.00032 -0.00029 -0.00034 -0.00017 -0.00021 -0.00015 -0.00019 -0.00060 -0.00030 -0.00049 -0.00019 -0.00031 -0.00035 -0.00043 -0.00047 -0.00013 -0.00006 -0.00008 -0.00001 0.00008 0.00001 0.00003 -0.00004 0.00031 0.00036 0.00024 0.00029 -0.00002 -0.00001 0.00005 0.00006 0.00019 0.00014 -0.00010 -0.00015 0.00000 -0.00014 0.00007 -0.00007 0.00123 0.00120 0.00117 0.00114 -0.00013 -0.00008 -0.00010 -0.00005 -0.00002 -0.00004 0.00005 0.00003 0.00003 0.00005 0.00002 0.00004 0.00022 0.00017 0.00036 0.00031 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00002 -0.00011 0.00002 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00010 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00003 0.00005 -0.00009 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00007 0.00002 -0.00008 -0.00002 0.00006 -0.00005 0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00019 -0.00016 0.00057 0.00058 0.00058 0.00001 -0.00006 0.00005 -0.00001 0.00012 0.00006 0.00017 0.00010 -0.00015 -0.00019 -0.00020 -0.00024 -0.00007 -0.00019 -0.00002 -0.00014 -0.00009 -0.00001 -0.00003 0.00006 -0.00005 0.00001 -0.00012 -0.00006 0.00007 0.00003 0.00010 0.00007 -0.00002 -0.00008 -0.00006 -0.00011 0.00005 0.00008 0.00008 0.00011 -0.00003 -0.00001 -0.00006 -0.00005 0.00000 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-0.00001 0.00005 -0.00028 -0.00027 -0.00048 -0.00051 -0.00054 0.00082 0.00046 0.00078 0.00042 0.00060 0.00043 0.00066 0.00050 -0.00042 -0.00051 -0.00049 -0.00058 -0.00024 -0.00040 -0.00018 -0.00033 -0.00069 -0.00031 -0.00051 -0.00013 -0.00036 -0.00034 -0.00054 -0.00053 -0.00006 -0.00003 0.00002 0.00005 0.00006 -0.00006 -0.00002 -0.00015 0.00036 0.00043 0.00033 0.00040 -0.00004 -0.00002 -0.00001 0.00001 0.00019 0.00012 -0.00018 -0.00025 -0.00005 -0.00016 -0.00002 -0.00014 0.00141 0.00140 0.00140 0.00139 -0.00016 -0.00014 0.00000 0.00001 -0.00002 -0.00004 0.00011 0.00009 0.00000 0.00003 -0.00002 0.00001 0.00030 0.00029 0.00042 0.00040 0.00003 0.00000 0.00005 0.00002 2.63012 2.80391 2.37235 2.43354 2.44440 2.80919 2.73437 2.77475 2.69996 2.74976 2.72145 2.72238 2.69887 2.71119 2.70156 2.61365 2.65614 2.83102 2.06818 2.64141 2.06511 2.65034 2.06598 2.64215 2.07061 2.67777 2.06583 2.06822 2.69213 2.06991 2.06871 2.07637 2.08458 2.08293 2.00793 2.16045 2.06537 2.05464 2.10444 2.06947 2.10917 2.03798 2.07229 2.17287 2.07984 2.15059 2.05255 2.08069 2.10243 2.09876 2.13851 1.99936 2.13711 2.09810 2.12753 2.04764 2.11380 2.09368 2.07441 2.12115 2.09052 2.07151 2.11633 2.10151 2.06531 2.10423 2.07402 2.10493 2.10505 2.07263 2.10500 2.09007 2.09922 2.09297 2.10681 2.08772 2.08865 2.08393 2.10352 2.09573 2.14852 1.95108 2.18041 1.82675 1.92584 1.91446 1.94356 1.94319 1.90883 -0.06795 -3.12772 -3.08880 1.10169 -1.00236 -2.70090 0.57496 0.51694 -2.49039 -0.12953 3.00203 3.02689 -0.12473 0.00927 -3.11005 3.13570 0.01638 0.01558 -3.12622 -3.11114 0.03024 -2.83229 0.16451 0.31997 -2.96641 0.14962 -2.83699 -3.00284 0.29374 0.08624 -3.11009 -3.07637 0.01049 3.10597 -0.02712 -0.01368 3.13642 -0.05627 3.03004 3.13994 -0.05693 0.00085 -3.13824 3.08714 -0.05195 2.93411 -0.15280 -0.07334 3.12294 -0.06378 3.11164 2.92977 -0.17800 -2.60651 0.61868 0.68579 -2.37220 0.07205 -3.11579 -3.06934 0.02601 0.00558 -3.13464 3.13884 -0.00138 -0.00929 3.13738 3.12976 -0.00676 -0.04806 3.13961 3.05907 -0.03644 0.00619 -3.14045 -3.13677 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.005257 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.654134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 21 20 21 20 5 5 10 7 8 13 10 11 9 14 12 15 12 16 20 22 17 23 18 24 19 25 17 26 27 19 28 29 30 31 32 1.3919 1.4837 1.2554 1.2878 1.2935 1.4866 1.4469 1.4684 1.4288 1.4551 1.4402 1.4406 1.4282 1.4347 1.4296 1.3831 1.4055 1.498 1.0944 1.3978 1.0928 1.4025 1.0933 1.3982 1.0957 1.417 1.0932 1.0945 1.4246 1.0953 1.0947 1.0988 1.1031 1.1022 -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 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 20 3 3 4 7 7 8 6 6 10 6 6 9 8 8 12 5 5 7 7 7 16 9 9 10 6 6 17 8 8 18 9 9 19 11 11 17 13 13 16 14 14 19 15 15 18 1 1 2 1 1 1 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 4 10 10 8 13 13 10 11 11 9 14 14 12 15 15 7 12 12 16 20 20 10 22 22 17 23 23 18 24 24 19 25 25 17 26 26 16 27 27 19 28 28 18 29 29 2 11 11 30 31 32 31 32 32 115.0408 123.7844 118.3349 117.7243 120.5731 118.5698 120.8516 116.7703 118.7353 124.4918 119.1652 123.2195 117.6035 119.2156 120.4603 120.2493 122.5217 114.5588 122.4471 120.2096 121.8865 117.3353 121.109 119.959 118.8576 121.5327 119.7771 118.6902 121.2556 120.4079 118.3347 120.5627 118.8328 120.6043 120.6098 118.7527 120.6085 119.7525 120.2779 119.9165 120.7116 119.6192 119.6691 119.4008 120.524 120.0746 123.0956 111.7878 124.9345 104.6666 110.342 109.6934 111.356 111.337 109.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 3 3 4 4 8 8 13 13 7 7 13 13 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 12 12 5 5 7 7 7 7 20 20 7 7 16 16 6 6 23 23 8 8 24 24 9 9 25 25 11 11 26 26 14 14 28 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 2 11 30 31 32 7 12 7 12 10 11 10 11 9 14 9 14 17 23 17 23 5 12 5 12 16 20 16 20 12 15 12 15 18 24 18 24 10 22 10 22 19 25 19 25 9 22 9 22 17 26 17 26 1 2 1 2 16 27 16 27 19 28 19 28 18 29 18 29 13 27 13 27 15 29 15 -3.877 -179.1894 -176.948 63.1514 -57.4002 -154.7967 32.9167 29.574 -142.7126 -7.4556 171.9793 173.3899 -7.1752 0.5554 -178.1637 179.6904 0.9714 0.9067 -179.0965 -178.2454 1.7515 -162.2389 9.4435 18.3623 -169.9553 8.5934 -162.5279 -172.0187 16.86 4.945 -178.1931 -176.2643 0.5977 177.9553 -1.5502 -0.7824 179.712 -3.2445 173.5839 179.8868 -3.2848 0.0513 -179.8066 176.8807 -2.9772 168.1011 -8.7615 -4.1919 178.9455 -3.6517 178.2928 167.8647 -10.1908 -149.4228 35.3677 39.2128 -135.9968 4.137 -178.5135 -175.8598 1.4896 0.3206 -179.5996 179.8361 -0.0841 -0.5324 179.7566 179.323 -0.388 -2.7713 179.8696 175.2479 -2.1112 0.3532 -179.9345 -179.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266296 0.000000 4.834359 3.502912 0.000000 3.023920 2.722804 2.161112 0.000000 3.847212 2.869289 1.218573 1.219138 0.000000 4.742727 4.440235 4.760953 4.234190 3.830560 0.000000 3.588652 3.135403 3.615929 2.902941 2.580699 1.423245 0.000000 6.059303 5.466141 4.975486 4.986353 4.306116 1.458547 2.505028 0.000000 6.391076 5.464580 4.128090 4.682333 3.760245 2.480541 2.881073 1.413780 0.000000 4.187812 3.261039 2.311865 2.324229 1.487679 2.452156 1.453990 2.833206 2.443146 0.000000 2.342645 2.430986 4.212154 2.936636 3.096726 2.439165 1.425451 3.783570 4.298350 2.557504 0.000000 5.554834 4.476173 2.692787 3.453510 2.413312 2.831148 2.467167 2.457854 1.437348 1.367625 3.789599 0.000000 4.932420 5.074048 6.037039 5.185050 5.012085 1.420873 2.456652 2.490750 3.774530 3.758474 2.792097 4.251411 0.000000 7.264495 6.775599 6.358019 6.379138 5.722686 2.522323 3.814876 1.422080 2.434878 4.254313 4.955229 3.748885 2.922665 0.000000 7.794173 6.753845 5.001404 5.895627 4.891056 3.787766 4.302319 2.459036 1.422352 3.737149 5.716621 2.484607 4.949402 2.804788 0.000000 2.744954 3.471443 5.596576 4.185873 4.461683 2.810201 2.449451 4.265974 5.126975 3.809443 1.389089 4.915714 2.407728 5.148745 6.513599 0.000000 4.128530 4.705963 6.386999 5.168540 5.268645 2.440771 2.838697 3.762928 4.920365 4.286562 2.429086 5.107326 1.379454 4.300235 6.194230 1.408673 0.000000 8.485655 7.817017 6.928529 7.280818 6.489401 3.781925 4.940976 2.437040 2.800459 5.076703 6.188360 4.237041 4.302936 1.380585 2.419442 6.493703 5.679904 0.000000 8.723619 7.810524 6.346451 7.076929 6.141064 4.286080 5.143417 2.828288 2.428860 4.871539 6.515166 3.743194 5.158107 2.428462 1.379253 7.088959 6.506824 1.415945 0.000000 1.375958 1.209192 3.891655 2.506092 2.929989 3.825511 2.562387 5.042764 5.273324 3.086729 1.492474 4.425758 4.272406 6.307556 6.655563 2.444694 3.756161 7.464042 7.618652 0.000000 1.455612 2.681100 5.230313 3.569181 4.479928 6.099787 4.848184 7.351811 7.525884 5.178548 3.697978 6.524196 6.369556 8.613059 8.889985 4.159349 5.556553 9.787861 9.915870 2.401580 0.000000 6.207430 4.968649 2.377149 3.732466 2.597420 3.930472 3.467040 3.442602 2.184926 2.146972 4.693141 1.099817 5.350270 4.615183 2.696125 5.905346 6.184633 4.858385 4.069266 5.095898 7.008736 0.000000 6.000261 6.140500 6.928754 6.192577 5.955503 2.172299 3.442037 2.692325 4.099039 4.619402 3.885928 4.873640 1.094097 2.546308 5.048035 3.402105 2.144871 3.868058 4.958232 5.363881 7.443124 5.952263 0.000000 7.351207 7.098239 7.124427 6.881284 6.365486 2.747625 4.162804 2.175074 3.424112 4.901325 5.072131 4.627946 2.574255 1.092040 3.896806 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-0.02328 0.15509 0.23522 1.17439 0.81406 0.75528 0.53534 0.94525 0.92285 0.75083 0.10956 0.02570 0.22731 1.17437 0.81410 0.75457 0.53248 0.94771 0.91794 0.75883 0.11882 -0.00422 0.23217 1.17451 0.81370 0.79978 0.27341 0.87961 0.80267 0.80585 0.09460 0.15548 0.11034 1.17433 0.81429 0.75345 0.66756 0.72314 0.93983 0.98604 0.08426 0.17575 0.18745 0.50498 0.21327 0.51933 0.25352 0.52023 0.25538 0.51775 0.22197 0.51176 0.22106 0.51733 0.24050 0.51745 0.24390 0.51765 0.24112 0.51594 0.25585 0.51284 0.24635 0.51175 0.23444 -3.8118 -3.8389 -0.6807 5.4526 -94.5425 -114.2797 -127.8312 -9.1584 -3.5134 0.3095 17.6753 -2.0619 -15.6134 -9.1584 -3.5134 0.3095 8.2581 -77.8657 34.3360 -35.4211 -22.3865 8.3173 3.9372 -5.5907 4.4111 -8.7294 -4498.6148 -1959.1855 -290.1019 -16.1275 28.6287 -67.3366 -33.5147 164.7802 -69.7248 -1190.5980 -1052.8104 -399.8414 -8.4971 45.1069 3.6741 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328461 0.000000 4.920021 3.376171 0.000000 3.218181 2.838382 2.276866 0.000000 3.954658 2.781000 1.287786 1.293509 0.000000 4.868368 4.390783 4.854411 4.263479 3.843100 0.000000 3.686485 3.060836 3.688076 2.934882 2.579398 1.446904 0.000000 6.189061 5.375637 5.066980 5.014080 4.315429 1.468350 2.531965 0.000000 6.509257 5.318955 4.193410 4.712423 3.755993 2.508622 2.906409 1.440624 0.000000 4.284494 3.112985 2.384483 2.381685 1.486628 2.471320 1.455093 2.854241 2.453919 0.000000 2.393602 2.444198 4.265607 2.961686 3.095180 2.484202 1.440175 3.832039 4.339560 2.562189 0.000000 5.664378 4.313904 2.759806 3.504020 2.414965 2.858725 2.487896 2.480222 1.434718 1.383059 3.817830 0.000000 5.040098 5.067767 6.126369 5.193519 5.019850 1.428781 2.472295 2.519761 3.821148 3.776298 2.826977 4.286841 0.000000 7.415479 6.710385 6.448631 6.403536 5.734091 2.548228 3.856835 1.428172 2.453919 4.280489 5.027515 3.766632 2.983714 0.000000 7.915016 6.599767 5.056155 5.921873 4.887003 3.823705 4.335373 2.491438 1.429601 3.753130 5.766431 2.483684 5.010171 2.827317 0.000000 2.793713 3.558102 5.664634 4.194222 4.468684 2.849607 2.467126 4.316324 5.179477 3.824681 1.405547 4.954562 2.434661 5.229677 6.578165 0.000000 4.204248 4.757463 6.464961 5.163173 5.271730 2.466597 2.852918 3.807232 4.975022 4.302003 2.451903 5.146339 1.397772 4.380970 6.264349 1.417026 0.000000 8.647974 7.737788 7.017425 7.314169 6.506798 3.827985 4.997530 2.466829 2.824503 5.113072 6.274474 4.257978 4.385692 1.402503 2.437227 6.593161 5.782582 0.000000 8.875716 7.696786 6.424598 7.115384 6.157199 4.338462 5.199934 2.871105 2.455884 4.908931 6.594700 3.763479 5.241272 2.457112 1.398169 7.182987 6.605243 1.424616 0.000000 1.391887 1.255422 3.914989 2.631458 2.949517 3.856714 2.568562 5.068234 5.280784 3.077741 1.498041 4.426391 4.302669 6.354150 6.665848 2.480611 3.788899 7.517374 7.659648 0.000000 1.483717 2.722354 5.301944 3.858162 4.617488 6.219961 4.942905 7.468490 7.623359 5.272356 3.757228 6.619322 6.479856 8.748653 8.983752 4.232168 5.648597 9.928049 10.040503 2.426310 0.000000 6.277953 4.764620 2.395390 3.748382 2.565502 3.951576 3.467976 3.472128 2.196464 2.138161 4.693314 1.094433 5.378788 4.643155 2.717321 5.920737 6.208285 4.893866 4.108797 5.063451 7.063661 0.000000 6.103321 6.124272 7.034880 6.205101 5.975096 2.187805 3.466799 2.742508 4.173381 4.653382 3.918920 4.930685 1.092808 2.638741 5.143079 3.417427 2.148165 3.986027 5.076539 5.389221 7.547853 6.009856 0.000000 7.544269 7.098970 7.242467 6.932102 6.405887 2.800710 4.236983 2.194426 3.455971 4.954155 5.185130 4.666026 2.671832 1.093270 3.920044 5.088156 4.005036 2.148893 3.435173 6.603070 8.939709 5.614432 1.962938 0.000000 8.345499 6.861499 4.845299 6.069250 4.950778 4.687847 4.947334 3.474833 2.180644 4.075125 6.361024 2.695900 5.965138 3.922904 1.095719 7.318586 7.153446 3.438267 2.171492 7.077300 9.290623 2.468964 6.183818 5.015720 0.000000 2.448367 3.776788 6.292756 4.662182 5.124287 3.942103 3.450611 5.407896 6.242848 4.708881 2.156124 5.923954 3.427537 6.297383 7.649749 1.093192 2.186441 7.669210 8.272475 2.653230 3.765854 6.838608 4.320500 6.094139 8.361490 0.000000 4.848761 5.664671 7.543119 6.146981 6.337635 3.456952 3.947016 4.685166 5.946375 5.394719 3.439914 6.212795 2.166618 5.022407 7.173606 2.180081 1.094456 6.409410 7.374908 4.652883 6.248657 7.282579 2.474380 4.436567 8.110892 2.519745 0.000000 9.572933 8.741171 8.112683 8.361828 7.587986 4.709916 5.972664 3.454115 3.919852 6.183655 7.184589 5.353197 5.031474 2.164560 3.427476 7.362466 6.410083 1.095350 2.184981 8.479176 10.887379 5.971819 4.424949 2.462771 4.342904 8.413802 6.897742 0.000000 9.930733 8.673680 7.190233 8.049896 7.050829 5.433105 6.267436 3.965752 3.451742 5.881291 7.671224 4.650598 6.311344 3.445191 2.169804 8.276822 7.684173 2.188834 1.094713 8.697765 11.064384 4.812315 6.083772 4.329542 2.512018 9.365745 8.428580 2.515400 0.000000 2.057732 3.788255 6.219653 4.561233 5.481930 6.919505 5.713698 8.230610 8.474031 6.139969 4.450677 7.508049 7.029259 9.467158 9.856562 4.679544 6.060036 10.693954 10.877064 3.305261 1.098771 7.976890 8.066762 9.579777 10.199185 4.028591 6.520321 11.625060 11.917626 0.000000 2.134530 2.721508 5.681035 4.577023 5.108907 6.531506 5.299692 7.760009 7.919572 5.655444 4.115243 6.954173 6.765419 9.012452 9.256328 4.541404 5.930081 10.178584 10.294980 2.741430 1.103122 7.402440 7.811469 9.192548 9.560991 4.039066 6.497770 11.123872 11.307889 1.818505 0.000000 2.125700 2.682973 4.637060 3.363072 4.136556 6.425430 5.042731 7.545812 7.499126 5.064794 4.086787 6.349798 6.899414 8.898576 8.797406 4.842124 6.240367 9.988801 9.950970 2.689174 1.102248 6.635752 7.989039 9.212428 8.982584 4.566496 6.955338 10.997495 10.933124 1.817577 1.799501 0.000000 0.6061260 0.2265981 0.1722368 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9741 LenP2D= 31900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.214946715947 -969.737152187651 0.477794528296 -969.981094552267 -0.243942364616 -970.128706866801 -0.147612314534 -970.618766583111 -0.490059716310 -970.571366714233 0.047399868879 -970.590711569887 -0.019344855654 -970.638671222272 -0.047959652385 -970.644355049422 -0.005683827150 -970.644955897236 -0.000600847814 -970.644989428449 -0.000033531213 -970.644993319516 -0.000003891068 -970.644903442558 0.000089876959 -970.644903703167 -0.000000260609 -970.644903682715 0.000000020452 -970.644903901767 -0.000000219052 -970.644903910765 -0.000000008999 -970.644903911280 -0.000000000515 -970.644903911577 -0.000000000296 -970.644903911650 -0.000000000074 -970.644903911611 0.000000000039 -970.644903912 21 9.673865098496e+02 -5.477166517969e+03 1.933736610060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49968967e+00 -1.51033631e+00 -2.67803630e-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 32 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 -0.002912774 -0.011334298 -0.013057983 0.005093017 0.043277745 0.053765027 -0.006591679 0.087422934 0.038394613 0.070268536 -0.030339183 -0.060573732 -0.055963959 -0.044837483 0.018427835 -0.011446852 -0.004551045 0.000115446 0.004619110 0.007484348 0.000034829 0.001726220 -0.012120216 -0.003538978 0.004835472 0.013120590 0.002334587 0.002795900 -0.011508051 0.004161679 0.006513212 0.008707783 0.000037167 -0.014328356 0.009307015 0.002009240 -0.012747401 -0.000089419 0.000929794 0.010179605 -0.008785528 -0.002608228 0.007614172 0.009307813 0.000090487 0.005600348 -0.011536320 -0.001215140 0.006508213 -0.009281888 -0.002806630 -0.013552742 -0.000645847 0.001091812 -0.013199344 -0.000864288 0.001528305 -0.009923812 -0.036236658 -0.040146813 0.003632410 -0.002057283 -0.003537002 0.002948577 -0.003303538 -0.001260579 0.003157494 -0.001120973 0.000019633 -0.003403655 0.000057198 0.000625003 0.000152978 0.003293466 0.000101879 -0.000567259 0.002231175 0.000746434 -0.000449229 -0.003112593 -0.000154783 -0.002148139 -0.002288237 -0.000016608 -0.002915297 0.002071973 0.000598754 0.006994344 0.001784902 -0.000626465 0.004558706 0.001433376 0.004448687 0.002952185 0.004512529 0.000081729 0.087422934 0.019056658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.666135213268 -970.666152549827 -0.000017336559 -970.666150896005 0.000001653822 -970.666152639213 -0.000001743208 -970.666152682839 -0.000000043627 -970.666152695429 -0.000000012589 -970.666152697595 -0.000000002166 -970.666152697636 -0.000000000041 -970.666152697642 -0.000000000006 -970.666152697681 -0.000000000040 -970.666152698 10 9.661594457584e+02 -5.437506041223e+03 1.914798062894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808717 -18.796037 -18.795679 -18.760059 -14.206604 -10.033355 -9.978190 -9.956131 -9.949125 -9.947690 -9.947590 -9.944494 -9.944211 -9.941089 -9.932418 -9.931107 -9.930926 -9.930541 -9.929778 -9.929476 -9.929179 -1.105510 -1.010141 -0.949667 -0.931075 -0.835819 -0.799416 -0.779813 -0.738840 -0.718364 -0.708084 -0.686162 -0.657887 -0.641087 -0.601360 -0.592045 -0.563653 -0.560097 -0.518928 -0.500022 -0.497335 -0.486566 -0.468408 -0.461922 -0.456151 -0.438789 -0.429727 -0.429300 -0.421563 -0.415382 -0.402431 -0.400672 -0.399303 -0.384616 -0.383877 -0.375768 -0.357619 -0.351473 -0.348230 -0.334361 -0.327484 -0.316480 -0.309370 -0.304597 -0.278803 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|32 H 1S|2S 1.13240 0.85927 0.95140 0.89874 0.97730 1.21670 1.22076 0.16104 0.42885 0.42133 1.13253 0.85912 0.97496 0.87092 1.29716 1.03931 1.03819 0.44026 0.28738 0.29516 1.13276 0.85882 0.99193 0.93076 1.24365 0.92749 1.11515 0.41170 0.21703 0.35759 1.13276 0.85881 0.98990 0.94131 1.03980 1.29011 0.95650 0.29720 0.41577 0.28237 1.15967 0.83049 0.89368 0.65245 0.97995 0.96904 0.95482 0.21444 0.13655 0.19550 1.17434 0.81374 0.74941 0.49111 0.90357 0.91984 0.78037 -0.19748 -0.12273 0.21757 1.17431 0.81372 0.74714 0.50479 0.92296 0.89489 0.79197 -0.16451 -0.07750 0.20566 1.17435 0.81372 0.75118 0.49249 0.91513 0.91465 0.77157 -0.06080 -0.11722 0.19217 1.17432 0.81378 0.75285 0.45889 0.92021 0.91465 0.78333 -0.08035 -0.41081 0.19507 1.17434 0.81372 0.75789 0.41861 0.85115 0.87841 0.84652 -0.00920 -0.16887 0.18426 1.17431 0.81380 0.75354 0.44938 0.89037 0.92205 0.79911 -0.15135 -0.06570 0.20058 1.17436 0.81384 0.75228 0.62365 0.91571 0.96757 0.73575 0.31531 0.19023 0.22003 1.17436 0.81397 0.75195 0.56303 0.94613 0.91609 0.75634 0.16068 0.09124 0.23137 1.17435 0.81399 0.75122 0.54939 0.91211 0.94160 0.76620 0.01477 0.17830 0.24036 1.17438 0.81397 0.75425 0.56379 0.91314 0.94474 0.75392 0.08157 0.20419 0.23573 1.17439 0.81397 0.75519 0.58101 0.95571 0.91513 0.73794 0.16332 0.05611 0.22070 1.17439 0.81408 0.75361 0.53684 0.91592 0.94177 0.75475 -0.02551 0.15097 0.23754 1.17442 0.81408 0.75592 0.54253 0.93567 0.91745 0.74695 0.10970 0.02132 0.22960 1.17441 0.81412 0.75459 0.54312 0.93945 0.91243 0.75564 0.11652 0.00198 0.23497 1.17460 0.81376 0.79908 0.29628 0.85895 0.80101 0.78804 0.07712 0.14616 0.11575 1.17437 0.81431 0.75213 0.67527 0.72385 0.93612 0.96906 0.09073 0.17842 0.18753 0.50663 0.20939 0.51884 0.24855 0.51882 0.25367 0.51533 0.22631 0.51168 0.21696 0.51494 0.24629 0.51521 0.24951 0.51494 0.24561 0.51325 0.25495 0.50996 0.25019 0.50825 0.23351 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 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 -0.267776 -0.235001 -0.186887 -0.204532 0.013403 0.270258 0.186577 0.152767 0.478040 0.253167 0.213911 -0.708731 -0.405155 -0.342297 -0.439685 -0.373484 -0.254366 -0.247658 -0.247234 0.129252 -0.501789 0.283981 0.232602 0.227512 0.258363 0.271360 0.238774 0.235284 0.239443 0.231806 0.239849 0.258246 0.00000 -1.48395435e+00 -1.70882690e+00 5.30226984e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7718 -4.3434 0.0135 5.7526 -90.7390 -115.0104 -129.0218 -9.7821 -1.8408 1.6102 20.8514 -3.4200 -17.4314 -9.7821 -1.8408 1.6102 28.0597 -82.3611 50.8880 -39.2657 -21.6240 24.6607 3.6571 -7.9409 11.6469 -6.1404 -4420.8932 -1991.8939 -332.9774 0.1461 81.5165 -65.8421 -9.7890 215.7146 -59.3347 -1212.1259 -1077.6136 -416.4342 -1.7534 59.4434 -1.3899 0 -970.6661527 3.584E-9 1.871E-5 15.5025091,-2.5427097,-12.9597994,-7.2727274,-1.3685716,1.197166 C01 [X(C16H11N1O4)] -1.4839543 -1.7088269 0.0053023 @ -0.000062023 0.000019667 0.000025744 -0.000011281 -0.000031352 -0.000012644 0.000001863 -0.000029040 -0.000013639 -0.000003249 0.000004968 -0.000010956 -0.000041523 0.000017506 0.000028961 -0.000006867 -0.000016220 -0.000000110 0.000021451 -0.000013894 -0.000007263 0.000008601 -0.000002538 -0.000002248 0.000004812 0.000001806 -0.000002216 0.000056210 0.000046877 -0.000030018 -0.000055829 0.000027784 0.000002831 -0.000021454 -0.000018027 0.000001239 -0.000008315 0.000007838 0.000000444 -0.000009641 -0.000004016 0.000002485 -0.000008502 -0.000000172 -0.000003626 0.000010858 -0.000013229 0.000016412 0.000008666 -0.000001939 0.000001189 -0.000000598 -0.000008733 -0.000001987 -0.000000145 0.000001211 -0.000002417 0.000094043 -0.000001502 -0.000001962 0.000027459 0.000014056 0.000009364 -0.000001905 0.000000144 0.000001674 0.000002065 -0.000002453 0.000008415 0.000003542 -0.000002649 -0.000003198 -0.000003067 -0.000002713 -0.000003005 0.000000679 0.000003392 -0.000004341 0.000001413 -0.000000204 0.000007060 0.000002255 -0.000004904 -0.000001453 -0.000000312 -0.000001778 -0.000002398 -0.000004257 0.000004460 0.000001260 -0.000003684 0.000005745 -0.000002298 -0.000001265 -0.000000088 -0.000001299 270.17549999999983 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000259684 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-593.inp" -scrdir="/scratch/" chk=000259684-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259684 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 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 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 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 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| 0.000108 0.000031 0.062820 0.013339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.8824695586 232 548 232 73 73 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 32 32 32 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328461 0.000000 4.920020 3.376171 0.000000 3.218181 2.838383 2.276866 0.000000 3.954657 2.781000 1.287786 1.293509 0.000000 4.868367 4.390782 4.854410 4.263479 3.843100 0.000000 3.686486 3.060836 3.688076 2.934882 2.579398 1.446904 0.000000 6.189061 5.375636 5.066980 5.014079 4.315428 1.468350 2.531964 0.000000 6.509256 5.318954 4.193410 4.712423 3.755993 2.508622 2.906408 1.440624 0.000000 4.284493 3.112985 2.384483 2.381684 1.486628 2.471319 1.455093 2.854241 2.453919 0.000000 2.393601 2.444198 4.265607 2.961686 3.095180 2.484201 1.440175 3.832039 4.339559 2.562189 0.000000 5.664378 4.313904 2.759806 3.504019 2.414964 2.858725 2.487895 2.480222 1.434718 1.383059 3.817830 0.000000 5.040098 5.067766 6.126368 5.193518 5.019850 1.428781 2.472295 2.519760 3.821148 3.776298 2.826976 4.286840 0.000000 7.415479 6.710384 6.448631 6.403536 5.734090 2.548228 3.856835 1.428172 2.453919 4.280489 5.027515 3.766632 2.983714 0.000000 7.915015 6.599766 5.056155 5.921873 4.887003 3.823704 4.335372 2.491438 1.429601 3.753130 5.766431 2.483684 5.010170 2.827317 0.000000 2.793713 3.558102 5.664634 4.194223 4.468685 2.849606 2.467127 4.316323 5.179477 3.824681 1.405547 4.954562 2.434660 5.229677 6.578165 0.000000 4.204248 4.757462 6.464961 5.163173 5.271730 2.466596 2.852918 3.807231 4.975022 4.302003 2.451903 5.146338 1.397771 4.380970 6.264349 1.417026 0.000000 8.647973 7.737788 7.017426 7.314169 6.506798 3.827985 4.997530 2.466829 2.824503 5.113072 6.274474 4.257978 4.385691 1.402502 2.437227 6.593161 5.782582 0.000000 8.875715 7.696785 6.424598 7.115383 6.157199 4.338462 5.199933 2.871105 2.455884 4.908931 6.594700 3.763478 5.241271 2.457111 1.398169 7.182987 6.605243 1.424616 0.000000 1.391887 1.255421 3.914989 2.631458 2.949517 3.856714 2.568563 5.068234 5.280784 3.077741 1.498041 4.426391 4.302669 6.354151 6.665848 2.480612 3.788900 7.517374 7.659648 0.000000 1.483716 2.722354 5.301943 3.858162 4.617488 6.219960 4.942905 7.468489 7.623358 5.272355 3.757227 6.619322 6.479855 8.748652 8.983751 4.232168 5.648597 9.928048 10.040502 2.426309 0.000000 6.277953 4.764619 2.395391 3.748381 2.565502 3.951576 3.467976 3.472128 2.196464 2.138161 4.693315 1.094433 5.378787 4.643154 2.717320 5.920737 6.208285 4.893866 4.108797 5.063451 7.063660 0.000000 6.103320 6.124272 7.034880 6.205100 5.975095 2.187805 3.466799 2.742508 4.173380 4.653382 3.918920 4.930685 1.092807 2.638741 5.143078 3.417427 2.148165 3.986027 5.076538 5.389221 7.547852 6.009856 0.000000 7.544270 7.098970 7.242467 6.932102 6.405887 2.800711 4.236983 2.194427 3.455970 4.954155 5.185130 4.666026 2.671832 1.093270 3.920043 5.088156 4.005036 2.148892 3.435173 6.603071 8.939709 5.614432 1.962939 0.000000 8.345499 6.861498 4.845299 6.069250 4.950777 4.687847 4.947333 3.474833 2.180644 4.075126 6.361024 2.695900 5.965138 3.922903 1.095719 7.318586 7.153445 3.438267 2.171492 7.077300 9.290622 2.468964 6.183818 5.015720 0.000000 2.448368 3.776788 6.292756 4.662182 5.124288 3.942102 3.450612 5.407895 6.242847 4.708881 2.156123 5.923954 3.427536 6.297383 7.649748 1.093192 2.186441 7.669210 8.272475 2.653231 3.765855 6.838608 4.320499 6.094139 8.361490 0.000000 4.848761 5.664671 7.543119 6.146981 6.337635 3.456952 3.947016 4.685166 5.946374 5.394719 3.439914 6.212794 2.166618 5.022408 7.173606 2.180081 1.094456 6.409409 7.374908 4.652883 6.248657 7.282579 2.474379 4.436567 8.110892 2.519745 0.000000 9.572933 8.741170 8.112683 8.361827 7.587985 4.709916 5.972664 3.454115 3.919852 6.183655 7.184589 5.353197 5.031474 2.164559 3.427476 7.362466 6.410082 1.095350 2.184981 8.479176 10.887379 5.971819 4.424949 2.462770 4.342904 8.413801 6.897742 0.000000 9.930733 8.673679 7.190233 8.049895 7.050829 5.433105 6.267436 3.965753 3.451742 5.881292 7.671224 4.650598 6.311344 3.445191 2.169804 8.276822 7.684173 2.188834 1.094714 8.697765 11.064383 4.812315 6.083772 4.329542 2.512018 9.365745 8.428580 2.515400 0.000000 2.057732 3.788255 6.219653 4.561233 5.481930 6.919503 5.713698 8.230609 8.474031 6.139968 4.450677 7.508049 7.029258 9.467157 9.856561 4.679544 6.060036 10.693953 10.877063 3.305261 1.098771 7.976890 8.066761 9.579776 10.199185 4.028591 6.520321 11.625059 11.917625 0.000000 2.134530 2.721509 5.681035 4.577024 5.108908 6.531506 5.299692 7.760009 7.919572 5.655444 4.115243 6.954173 6.765419 9.012452 9.256328 4.541405 5.930082 10.178584 10.294980 2.741430 1.103123 7.402440 7.811469 9.192549 9.560992 4.039067 6.497771 11.123872 11.307889 1.818505 0.000000 2.125699 2.682973 4.637060 3.363072 4.136556 6.425429 5.042732 7.545812 7.499126 5.064794 4.086786 6.349798 6.899413 8.898576 8.797405 4.842123 6.240367 9.988801 9.950969 2.689174 1.102248 6.635752 7.989038 9.212428 8.982584 4.566496 6.955338 10.997494 10.933124 1.817577 1.799501 0.000000 C16H11NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,19,18,17,15,14,13,16,12,9,8,6,11,10,7,20,5,2,3,4,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s7;s9s10;s6;s8;s9;s11;s13s16;s14;s15s18;s1s2s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6061260 0.2265982 0.1722369 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= 11026 NPrTT= 57765 LenC2= 9741 LenP2D= 31900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.222352926605 -970.265221727012 -0.042868800408 -969.014579197232 1.250642529780 -970.427422339662 -1.412843142430 -970.607938411537 -0.180516071875 -970.647750762518 -0.039812350981 -970.650461877614 -0.002711115096 -970.664139131311 -0.013677253697 -970.665996083195 -0.001856951883 -970.666064135597 -0.000068052402 -970.666087344932 -0.000023209335 -970.666091640234 -0.000004295302 -970.666175459598 -0.000083819364 -970.666161415729 0.000014043868 -970.666177318879 -0.000015903149 -970.666177845875 -0.000000526997 -970.666177877336 -0.000000031460 -970.666178028824 -0.000000151488 -970.666178042148 -0.000000013324 -970.666178042986 -0.000000000838 -970.666178043106 -0.000000000121 -970.666178043112 -0.000000000006 -970.666178043 22 9.661593449215e+02 -5.437505969533e+03 1.914797977010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 1.11D+03 1.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 3.79D+02 4.33D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 2.09D+00 1.14D-01. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 1.42D-03 3.59D-03. 84 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 3.77D-07 3.74D-05. 20 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 4.55D-11 6.17D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 9.64D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.271 -8.867 222.703 10.859 -11.335 89.434 675.969 -35.780 534.836 53.208 -67.624 176.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2739.200S 2018-02-20T19:31:32.000+01:00 -18.80871 -18.79604 -18.79568 -18.76006 -14.20660 -10.03336 -9.97819 -9.95614 -9.94913 -9.94769 -9.94760 -9.94449 -9.94421 -9.94109 -9.93242 -9.93111 -9.93093 -9.93055 -9.92978 -9.92948 -9.92918 -1.10551 -1.01014 -0.94967 -0.93108 -0.83582 -0.79942 -0.77982 -0.73884 -0.71837 -0.70808 -0.68616 -0.65789 -0.64109 -0.60136 -0.59205 -0.56365 -0.56010 -0.51893 -0.50003 -0.49734 -0.48657 -0.46841 -0.46192 -0.45615 -0.43879 -0.42973 -0.42930 -0.42156 -0.41538 -0.40243 -0.40067 -0.39930 -0.38462 -0.38388 -0.37577 -0.35762 -0.35147 -0.34823 -0.33436 -0.32749 -0.31648 -0.30937 -0.30460 -0.27881 -0.26550 -0.26356 -0.25578 -0.25141 -0.23316 -0.23027 -0.22784 -0.22172 -0.13266 -0.10138 -0.08908 -0.05903 -0.04083 -0.01075 0.00551 0.04322 0.05464 0.07076 0.07540 0.08985 0.09823 0.10540 0.11392 0.11655 0.12557 0.13104 0.13852 0.15197 0.15760 0.17281 0.17698 0.17838 0.18456 0.18959 0.19520 0.20176 0.20690 0.21056 0.21580 0.22677 0.23425 0.24121 0.24564 0.24772 0.25682 0.26419 0.26931 0.27382 0.28249 0.28411 0.30002 0.30663 0.30874 0.31235 0.31883 0.32283 0.32944 0.34109 0.34489 0.35001 0.35267 0.35543 0.35998 0.36649 0.36808 0.37270 0.38444 0.38690 0.39386 0.40174 0.40480 0.41569 0.42373 0.43003 0.44246 0.44583 0.46260 0.47302 0.47650 0.48611 0.48969 0.51259 0.52039 0.53935 0.54886 0.55195 0.55564 0.56550 0.59080 0.59481 0.60077 0.61111 0.61751 0.62410 0.63589 0.63929 0.64306 0.67100 0.68111 0.69116 0.72955 0.74698 0.75450 0.77340 0.79130 0.80284 0.81346 0.81597 0.84831 0.87173 0.87622 0.88147 0.88422 0.91101 0.93602 0.94327 0.96120 0.96551 0.97340 0.98445 0.99709 1.01269 1.03353 1.04708 1.05617 1.07578 1.10063 1.10679 1.12612 1.14455 1.15911 1.17921 1.20986 1.21087 1.22935 1.26306 1.28860 1.32334 1.38111 1.39582 1.42979 1.49019 1.60038 1.69351 1.75248 1.77992 22.22716 22.43210 22.48621 22.50737 22.51435 22.55099 22.59007 22.59705 22.61487 22.65627 22.67977 22.70728 22.73508 22.74977 22.76108 22.78343 31.33750 41.46626 41.52224 41.54488 41.57790 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 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 -0.267742 -0.234935 -0.186891 -0.204518 0.013399 0.270385 0.186661 0.152762 0.477789 0.253085 0.213941 -0.708628 -0.405230 -0.342270 -0.439647 -0.373530 -0.254391 -0.247601 -0.247204 0.129093 -0.501770 0.283963 0.232621 0.227521 0.258373 0.271365 0.238782 0.235279 0.239447 0.231801 0.239845 0.258245 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 O O O O N C C C C C C C C C C C C C C C C -0.267742 -0.234935 -0.186891 -0.204518 0.013399 0.270385 0.186661 0.152762 0.477789 0.253085 0.213941 -0.424665 -0.172610 -0.114750 -0.181274 -0.102165 -0.015610 -0.012322 -0.007757 0.129093 0.228122 0.00000 1.46448308e+00 1.72553698e+00 -9.39725076e-03 3.27270837e+02 -8.86682440e+00 2.22703014e+02 1.08588221e+01 -1.13352319e+01 8.94338992e+01 -3.2152 -0.0004 0.0006 0.0007 1.1779 8.2278 32.9269 59.5468 74.2022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9147 59.5460 74.2017 82.3832 101.8080 115.1889 127.0431 148.5528 192.8120 205.5401 227.2662 233.7132 267.1575 271.5627 319.5038 333.4825 359.8680 399.9486 432.1246 442.8289 492.6732 500.9139 508.1528 568.3022 589.8069 603.9617 613.0403 640.6366 683.5991 702.4300 709.7912 729.9089 758.0639 767.2207 776.1809 779.0096 804.0842 839.8412 868.2390 880.4331 928.7784 936.5573 942.2754 964.0350 971.4758 990.6104 998.5932 1025.3668 1047.0302 1086.9641 1107.5381 1114.6494 1149.6288 1153.8712 1181.7692 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