Gaussian 09 GINC-KIMIK2019 CBGUSER 000250681 EM64L-G09RevD.01 10-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 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6379.inp" -scrdir="/scratch/" chk=000250681.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 000250681 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 4 5 17 6 8 20 7 8 14 6 15 16 18 19 9 10 11 21 12 22 13 23 13 24 25 1.2203 1.4966 1.4898 1.026 1.4799 1.3932 1.018 1.5177 1.5415 1.1278 1.5411 1.1116 1.1122 1.1164 1.1115 1.402 1.4027 1.3975 1.0911 1.3975 1.0886 1.3984 1.0884 1.3987 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 8 2 2 2 7 7 8 2 2 2 6 6 15 3 3 3 5 5 18 4 4 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 17 17 8 20 20 7 8 14 8 14 14 6 15 16 15 16 16 5 18 19 18 19 19 9 10 10 3 4 4 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 112.0883 109.2881 110.8501 123.0811 117.5035 118.4513 108.1325 112.9931 111.8272 109.3266 109.6216 104.8825 107.3129 113.9739 108.2385 110.3709 109.7841 107.1116 109.7933 109.9305 109.221 109.6613 110.4983 107.707 120.7696 119.2981 119.9299 118.5644 122.1642 119.0176 119.9102 119.7253 120.3639 119.8717 120.384 119.734 120.1858 119.809 120.0046 120.2014 119.7967 120.0009 119.898 120.0695 120.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 17 17 17 4 4 4 17 17 17 8 8 8 20 20 20 6 6 20 20 2 2 8 8 14 14 2 2 7 7 14 14 2 2 2 15 15 15 16 16 16 4 4 10 10 4 4 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 14 7 8 14 6 15 16 6 15 16 5 18 19 5 18 19 1 4 1 4 9 10 9 10 9 10 1 3 1 3 1 3 3 18 19 3 18 19 3 18 19 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -165.7822 -44.6335 73.4336 70.9207 -167.9305 -49.8634 66.4021 -56.1221 -175.1727 -171.1846 66.2913 -52.7593 31.2606 -89.4608 152.5669 -160.1644 79.1143 -38.8581 175.4022 -10.2585 6.9294 -178.7314 41.9669 -138.5884 -81.4296 98.0151 164.1147 -16.4406 -170.2611 15.6128 -49.7913 136.0826 67.6873 -106.4388 -57.2976 63.5863 -177.8336 67.4347 -171.6815 -53.1014 -174.718 -53.8341 64.746 -179.9264 -0.2017 0.6324 -179.6429 -179.9087 -1.0781 -0.4593 178.3713 -0.3413 179.94 179.9357 0.217 -0.0057 179.64 -178.8439 0.8018 -0.1235 -179.7867 179.5947 -0.0686 0.2975 179.9608 -179.3475 0.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4966 LenP2D= 17332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00403 0.00639 0.00745 0.01041 0.01509 0.01586 0.02074 0.02092 0.02099 0.02109 0.02112 0.02114 0.02119 0.02150 0.02912 0.03564 0.04601 0.05045 0.05475 0.06166 0.06201 0.06888 0.08180 0.08560 0.09023 0.10403 0.12095 0.15214 0.15741 0.15957 0.15999 0.16001 0.16008 0.16047 0.18296 0.20347 0.21968 0.22023 0.22379 0.23603 0.24944 0.25766 0.28207 0.28571 0.29554 0.31054 0.31950 0.32036 0.32281 0.32393 0.32526 0.32815 0.34567 0.34944 0.34971 0.34992 0.35041 0.35454 0.41617 0.41937 0.42719 0.43313 0.44786 0.45122 0.45784 0.45901 0.50582 0.80694 RFO step: Lambda=-4.51968572D-08. 1 2 0.00091266 0.00000042 0.00000058 0.00000051 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 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 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 2.39408 2.79114 2.77913 1.93892 2.78994 2.61340 1.93524 2.89475 2.94299 2.11595 2.90371 2.11297 2.08621 2.09321 2.09097 2.67697 2.67599 2.67069 2.06917 2.66867 2.07057 2.67202 2.07163 2.67320 2.07089 2.07125 2.00201 1.95973 2.00143 2.20678 2.07711 1.99895 1.93988 1.95409 1.95863 1.92913 1.87680 1.79941 1.87600 1.98088 1.90665 1.90535 1.90902 1.88524 1.90189 1.93185 1.90173 1.90478 1.92822 1.89552 2.10930 2.09231 2.08138 2.12268 2.10922 2.05002 2.09998 2.07259 2.11062 2.10204 2.08610 2.09484 2.09870 2.09062 2.09386 2.09747 2.09069 2.09502 2.08678 2.09859 2.09781 -2.92200 -0.75508 1.25876 1.03559 -3.08068 -1.06684 1.16771 -0.94100 -3.04578 -2.80952 1.36495 -0.73983 0.41208 -1.68270 2.51722 -2.75927 1.42913 -0.65413 -3.10812 -0.02005 0.06208 -3.13304 0.49527 -2.66715 -1.68574 1.43503 2.64538 -0.51704 -3.03354 0.16114 -0.86062 2.33405 1.14078 -1.94773 -0.92778 1.18365 -3.01657 1.22785 -2.94391 -0.86094 -2.99594 -0.88452 1.19845 3.12543 -0.01560 0.00453 -3.13650 -3.12274 -0.00257 -0.00164 3.11854 -0.00318 -3.14116 3.13784 -0.00014 -0.00263 3.13657 -3.12270 0.01650 -0.00111 -3.14102 3.13686 -0.00305 0.00400 -3.13927 -3.13520 0.00472 0.00010 0.00002 0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 0.00013 0.00005 -0.00007 -0.00009 0.00000 0.00003 -0.00006 -0.00004 0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00019 -0.00010 0.00009 0.00001 -0.00009 0.00005 0.00004 0.00005 -0.00003 -0.00002 -0.00006 0.00000 -0.00015 0.00010 0.00001 0.00010 0.00001 0.00002 -0.00005 -0.00010 0.00012 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00012 0.00010 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00028 0.00032 0.00035 0.00077 0.00081 0.00084 -0.00018 -0.00026 -0.00028 -0.00068 -0.00076 -0.00078 0.00061 0.00072 0.00073 0.00065 0.00076 0.00077 -0.00017 -0.00041 -0.00021 -0.00045 -0.00033 -0.00040 -0.00036 -0.00044 -0.00035 -0.00043 -0.00029 -0.00006 -0.00034 -0.00010 -0.00036 -0.00012 -0.00032 -0.00036 -0.00034 -0.00030 -0.00034 -0.00032 -0.00012 -0.00016 -0.00014 -0.00007 -0.00017 0.00000 -0.00010 0.00005 -0.00003 -0.00002 -0.00011 0.00004 -0.00002 0.00014 0.00008 0.00000 0.00005 0.00009 0.00013 -0.00006 -0.00004 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00006 0.00005 0.00006 -0.00002 0.00009 -0.00006 -0.00003 -0.00005 -0.00015 0.00008 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00006 0.00011 -0.00007 -0.00008 0.00003 0.00005 0.00006 0.00001 -0.00017 0.00011 0.00006 -0.00008 -0.00013 0.00009 0.00005 -0.00003 -0.00003 0.00004 -0.00003 0.00010 0.00008 -0.00010 -0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00011 0.00005 0.00006 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00019 -0.00001 -0.00008 0.00012 -0.00008 -0.00001 0.00006 -0.00009 0.00015 0.00022 0.00007 0.00049 0.00057 0.00049 0.00040 0.00048 0.00039 -0.00019 -0.00025 -0.00010 -0.00016 -0.00090 -0.00054 -0.00104 -0.00068 -0.00103 -0.00067 -0.00018 -0.00011 -0.00001 0.00006 0.00007 0.00013 -0.00030 -0.00026 -0.00036 -0.00029 -0.00025 -0.00035 -0.00027 -0.00023 -0.00033 0.00026 0.00044 -0.00009 0.00009 -0.00025 -0.00028 0.00010 0.00007 -0.00005 0.00010 -0.00023 -0.00008 0.00003 -0.00009 0.00006 -0.00006 0.00018 0.00006 0.00003 -0.00009 -0.00017 -0.00005 -0.00005 0.00006 0.00017 0.00016 0.00019 0.00003 0.00002 -0.00016 -0.00003 -0.00002 -0.00021 0.00004 -0.00001 -0.00007 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00008 -0.00026 -0.00018 0.00012 0.00006 -0.00002 0.00006 -0.00013 0.00016 0.00003 -0.00010 -0.00019 0.00009 -0.00010 0.00007 -0.00002 0.00014 -0.00003 0.00012 0.00003 -0.00020 0.00009 -0.00001 0.00004 -0.00006 0.00003 -0.00010 -0.00007 0.00016 -0.00002 -0.00007 0.00009 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00028 0.00051 0.00034 0.00069 0.00093 0.00076 -0.00019 -0.00020 -0.00038 -0.00053 -0.00054 -0.00072 0.00110 0.00129 0.00122 0.00105 0.00124 0.00116 -0.00036 -0.00066 -0.00031 -0.00061 -0.00123 -0.00095 -0.00140 -0.00112 -0.00138 -0.00110 -0.00047 -0.00017 -0.00034 -0.00004 -0.00029 0.00002 -0.00063 -0.00062 -0.00070 -0.00059 -0.00059 -0.00067 -0.00039 -0.00039 -0.00047 0.00019 0.00027 -0.00009 -0.00001 -0.00020 -0.00031 0.00008 -0.00003 -0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00004 0.00014 0.00007 0.00012 0.00002 0.00003 -0.00007 -0.00013 -0.00003 -0.00006 0.00004 2.39425 2.79130 2.77931 1.93896 2.78996 2.61325 1.93521 2.89473 2.94279 2.11599 2.90370 2.11289 2.08622 2.09323 2.09093 2.67697 2.67598 2.67066 2.06916 2.66865 2.07054 2.67198 2.07163 2.67318 2.07088 2.07124 2.00206 1.95964 2.00117 2.20661 2.07723 1.99900 1.93986 1.95415 1.95850 1.92929 1.87683 1.79931 1.87581 1.98097 1.90656 1.90542 1.90900 1.88539 1.90186 1.93197 1.90176 1.90458 1.92831 1.89551 2.10935 2.09225 2.08141 2.12258 2.10915 2.05018 2.09996 2.07252 2.11070 2.10201 2.08610 2.09488 2.09870 2.09063 2.09385 2.09748 2.09070 2.09500 2.08679 2.09858 2.09781 -2.92172 -0.75457 1.25910 1.03628 -3.07975 -1.06608 1.16752 -0.94120 -3.04616 -2.81005 1.36441 -0.74054 0.41318 -1.68140 2.51844 -2.75823 1.43037 -0.65297 -3.10848 -0.02072 0.06177 -3.13365 0.49404 -2.66809 -1.68714 1.43391 2.64400 -0.51814 -3.03401 0.16097 -0.86096 2.33402 1.14049 -1.94772 -0.92840 1.18303 -3.01727 1.22726 -2.94450 -0.86161 -2.99634 -0.88491 1.19798 3.12563 -0.01533 0.00445 -3.13651 -3.12294 -0.00288 -0.00156 3.11851 -0.00319 -3.14108 3.13775 -0.00013 -0.00260 3.13653 -3.12256 0.01657 -0.00098 -3.14100 3.13689 -0.00312 0.00387 -3.13930 -3.13525 0.00477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000014 0.003643 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.817067e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 4 5 17 6 8 20 7 8 14 6 15 16 18 19 9 10 11 21 12 22 13 23 13 24 25 1.2669 1.477 1.4707 1.026 1.4764 1.383 1.0241 1.5318 1.5574 1.1197 1.5366 1.1181 1.104 1.1077 1.1065 1.4166 1.4161 1.4133 1.095 1.4122 1.0957 1.414 1.0963 1.4146 1.0959 1.0961 -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 = -0.0001|-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 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 4 4 5 6 6 8 2 2 2 7 7 8 2 2 2 6 6 15 3 3 3 5 5 18 4 4 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 17 17 8 20 20 7 8 14 8 14 14 6 15 16 15 16 16 5 18 19 18 19 19 9 10 10 3 4 4 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 114.7067 112.2841 114.6732 126.4394 119.0096 114.5314 111.1471 111.9612 112.221 110.5311 107.533 103.0984 107.4871 113.4961 109.2431 109.1687 109.379 108.0164 108.97 110.687 108.961 109.1361 110.4788 108.6051 120.8542 119.8808 119.2544 121.6208 120.8494 117.4576 120.32 118.7506 120.9294 120.4381 119.5247 120.0258 120.2469 119.7836 119.9692 120.1763 119.7879 120.0358 119.5636 120.2404 120.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 17 17 17 4 4 4 17 17 17 8 8 8 20 20 20 6 6 20 20 2 2 8 8 14 14 2 2 7 7 14 14 2 2 2 15 15 15 16 16 16 4 4 10 10 4 4 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 14 7 8 14 6 15 16 6 15 16 5 18 19 5 18 19 1 4 1 4 9 10 9 10 9 10 1 3 1 3 1 3 3 18 19 3 18 19 3 18 19 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -167.4182 -43.2629 72.1215 59.335 -176.5097 -61.1253 66.9047 -53.9156 -174.5105 -160.9739 78.2058 -42.3891 23.6103 -96.4115 144.226 -158.0948 81.8834 -37.4791 -178.0824 -1.1489 3.5567 -179.5098 28.3768 -152.8162 -96.5858 82.2212 151.5689 -29.6241 -173.8088 9.2327 -49.3101 133.7314 65.3616 -111.5969 -53.1577 67.818 -172.8366 70.3508 -168.6736 -49.3282 -171.655 -50.6793 68.6661 179.0742 -0.8938 0.2598 -179.7082 -178.9201 -0.147 -0.0939 178.6791 -0.1822 -179.9751 179.785 -0.0078 -0.1506 179.7122 -178.9175 0.9453 -0.0633 -179.9673 179.7291 -0.1749 0.229 -179.867 -179.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670837 0.000000 2.248572 2.828422 0.000000 2.422415 1.496590 2.529988 0.000000 4.066691 1.489821 2.471773 2.477136 0.000000 3.617907 2.441503 1.479927 2.959773 1.541066 0.000000 2.909044 2.440714 3.666838 1.517730 3.773996 4.167356 0.000000 1.220300 2.533431 1.393231 1.541489 2.863800 2.526289 2.495648 0.000000 3.714914 2.867074 4.143528 2.538937 4.222146 4.430055 1.401982 3.252769 0.000000 3.393318 3.641049 4.722616 2.520836 4.928472 5.402956 1.402688 3.387616 2.428058 0.000000 4.712342 4.208548 5.452919 3.820329 5.601193 5.802055 2.423348 4.490939 1.397525 2.798741 0.000000 4.461861 4.768681 5.902593 3.808205 6.150014 6.572464 2.423505 4.587999 2.798273 1.397545 2.421088 0.000000 5.028425 4.998432 6.212309 4.317409 6.433336 6.743004 2.799760 5.042304 2.423616 2.424037 1.398412 1.398658 0.000000 2.748515 2.183279 3.115889 1.127763 2.882497 3.597171 2.173687 2.130969 3.445637 2.608314 4.586479 3.997780 4.807460 0.000000 4.196841 2.191135 2.795018 2.766905 1.111614 2.191620 4.217891 3.114458 4.945731 5.157156 6.311652 6.478590 6.972388 2.731571 0.000000 5.144434 2.119808 3.433105 3.423623 1.112153 2.184491 4.553145 3.929843 4.795688 5.742363 6.115947 6.882048 7.042694 3.832334 1.788877 0.000000 4.460430 1.026014 3.810953 2.075309 2.088154 3.350331 2.726024 3.403118 3.183559 3.708611 4.366383 4.763031 5.034999 2.410594 2.547273 2.379669 0.000000 4.094246 2.714339 2.136080 3.410361 2.186060 1.116370 4.306263 3.051313 4.204015 5.653922 5.494891 6.666330 6.602289 4.269191 3.108998 2.481991 3.612967 0.000000 4.351411 3.420602 2.123351 3.947060 2.193146 1.111479 5.237860 3.381115 5.540543 6.423769 6.909238 7.633305 7.844995 4.417725 2.497326 2.563276 4.231233 1.799017 0.000000 2.470890 3.837635 1.018045 3.453487 3.389930 2.148985 4.464751 2.080617 4.873103 5.438252 6.099850 6.557337 6.845402 3.982388 3.636256 4.274489 4.827343 2.643986 2.409288 0.000000 3.952672 2.604066 3.805331 2.742714 3.773636 3.826349 2.161695 3.272068 1.091069 3.415206 2.164496 3.889332 3.414293 3.805275 4.672546 4.208761 3.077014 3.384307 4.913764 4.520709 0.000000 3.393962 3.980640 4.861574 2.723374 5.086037 5.633122 2.167336 3.508249 3.417123 1.088628 3.887199 2.155783 3.408063 2.354830 5.077979 5.968855 4.005731 6.077343 6.559918 5.548995 4.317267 0.000000 5.529327 4.866329 6.069478 4.693502 6.193764 6.294878 3.409028 5.269344 2.156396 3.887157 1.088422 3.407816 2.159282 5.550025 7.015809 6.585479 5.037474 5.807456 7.380719 6.662044 2.490118 4.975583 0.000000 5.144640 5.712840 6.775813 4.676098 7.060101 7.522203 3.409362 5.415133 3.886751 2.156355 3.407820 1.088510 2.159536 4.670768 7.282151 7.816602 5.642307 7.685597 8.555954 7.393612 4.977802 2.478418 4.307348 0.000000 6.004107 6.050691 7.252175 5.405455 7.494595 7.785847 3.887816 6.092074 3.409352 3.409442 2.159670 2.159487 1.088056 5.872578 8.051374 8.065485 6.045546 7.586491 8.889869 7.845425 4.313140 4.304888 2.487871 2.487483 0.000000 1.7075814 0.5151173 0.4684160 -9.94407 -9.93763 -9.90535 -9.89502 -9.89464 -9.89444 -9.89379 -9.89171 -0.96632 -0.85870 -0.82123 -0.77482 -0.70731 -0.67136 -0.66677 -0.62299 -0.58323 -0.54353 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22.56096 22.56991 22.60860 22.64719 22.67862 22.70511 22.80611 31.46907 31.51686 41.57751 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72511 -14.01887 -13.99701 -9.99581 -9.94466 -9.94407 -9.93763 -9.90535 -9.89502 -9.89464 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0.00396 -0.00590 0.00092 0.00214 0.00489 -0.00603 0.00287 0.00179 -0.00691 -0.00947 0.03931 0.04803 -0.01593 0.02875 -0.02743 -0.06517 0.03451 -0.03418 -0.02777 0.06412 -0.05930 0.10020 -0.03424 0.06958 -0.00147 -0.06752 0.12335 -0.00106 0.00189 0.00891 0.00093 0.01919 -0.02118 0.00325 0.02509 -0.02261 0.02918 0.23374 -0.03003 0.62750 -0.15111 -0.06123 -0.39263 -0.01752 -0.58383 -0.11226 -0.32633 0.20835 -0.25150 0.19743 -0.10961 0.08752 -0.00982 -0.75580 0.20967 -0.79529 0.09874 -0.46474 0.56229 -0.11757 -0.18866 0.43994 0.05347 -0.65975 0.09628 0.25933 0.55278 0.65477 -0.59080 -0.79592 -1.60047 1.12718 -1.77427 0.17134 -0.75533 0.36389 -0.42328 -0.38267 0.19274 -0.27415 0.68810 0.26917 -0.24205 0.36233 -0.33973 -0.19810 1.13612 1.39353 -2.93684 -1.44249 -0.87844 0.14118 0.74058 0.79720 -0.11910 0.08647 -0.42830 0.39618 -0.58194 -0.00758 -0.32225 -0.13344 -0.02234 0.05799 -0.62036 -0.55596 0.08925 0.27890 0.63497 0.07411 0.82487 -0.28165 0.09277 -0.13645 -1.35009 -1.82933 -0.35914 0.50390 3.47890 1.24890 0.31283 0.03984 0.43893 -2.11446 -0.65790 -0.18208 -0.08953 0.06358 0.03301 -0.10131 -0.03886 -0.03375 -0.05362 0.06078 0.03045 -0.03289 0.00759 -0.01077 -0.01113 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85926 0.97037 0.82944 1.23028 1.07482 1.10996 0.40090 0.22479 0.38544 1.15945 0.83086 0.83793 0.80522 0.91263 0.94043 1.16553 0.11320 0.17759 0.40352 1.15918 0.83117 0.82682 0.69666 1.00611 0.97823 1.12265 0.18658 0.16007 0.38871 1.17433 0.81396 0.72823 0.67271 0.88926 0.80401 0.91898 0.07513 0.03132 0.23579 1.17433 0.81427 0.73274 0.62531 0.79331 0.93675 0.89955 0.06893 0.19764 0.15549 1.17434 0.81429 0.73445 0.61236 0.91404 0.79612 0.91472 0.16483 0.07876 0.14279 1.17437 0.81391 0.75767 0.38026 0.88859 0.83764 0.87387 -0.15873 0.06531 -0.11551 1.17451 0.81406 0.79313 0.22210 0.83073 0.88276 0.78722 0.07986 0.10148 0.14176 1.17436 0.81399 0.75335 0.53148 0.93915 0.82355 0.86622 0.09164 0.20580 0.15983 1.17437 0.81402 0.75378 0.54219 0.92504 0.82354 0.87946 0.07866 0.20913 0.24201 1.17438 0.81411 0.75512 0.51322 0.92259 0.82293 0.87810 -0.03087 0.20207 0.17988 1.17438 0.81412 0.75589 0.50703 0.93105 0.82218 0.86925 0.07310 0.18337 0.09706 1.17439 0.81414 0.75592 0.51986 0.93993 0.81649 0.86378 0.13501 0.14864 0.07833 0.50709 0.25652 0.51345 0.28468 0.51133 0.27259 0.50761 0.22282 0.50938 0.26371 0.51208 0.28183 0.49351 0.18703 0.51450 0.22363 0.51973 0.24091 0.52000 0.25371 0.51990 0.25266 0.51987 0.25051 -2.6811 3.0606 -0.9655 4.1819 -59.7372 -84.0226 -70.5062 -2.9862 -1.3088 1.4171 11.6848 -12.6006 0.9158 -2.9862 -1.3088 1.4171 -6.4393 18.4434 5.1900 0.1345 -5.6490 17.2550 -0.3937 -0.3278 -2.6329 16.3185 -2154.6288 -617.8033 -351.2743 8.7335 -39.6908 -6.3453 -15.8859 -5.8082 -0.8339 -487.4961 -441.9505 -134.1659 2.1800 -3.1407 11.9568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692695 0.000000 2.314036 2.759009 0.000000 2.460460 1.477007 2.514778 0.000000 4.108654 1.470651 2.452681 2.481970 0.000000 3.699471 2.425276 1.476373 2.984402 1.536577 0.000000 2.955887 2.482045 3.669198 1.531835 3.813711 4.234113 0.000000 1.266893 2.515436 1.382953 1.557365 2.865586 2.552984 2.538751 0.000000 3.970907 2.866948 4.279758 2.564960 4.258630 4.589313 1.416591 3.446479 0.000000 3.206693 3.753416 4.627084 2.552088 5.005201 5.423937 1.416073 3.301182 2.443892 0.000000 4.930654 4.258016 5.570450 3.863530 5.666457 5.964184 2.454669 4.659203 1.413266 2.822114 0.000000 4.336841 4.899175 5.840014 3.854791 6.246820 6.626910 2.454747 4.551337 2.823837 1.412202 2.444209 0.000000 5.087905 5.106427 6.244409 4.372340 6.528452 6.860811 2.840660 5.117062 2.451500 2.450250 1.413972 1.414596 0.000000 2.727396 2.164763 3.110799 1.119714 2.887059 3.611460 2.152606 2.114124 3.411745 2.645206 4.575654 4.036639 4.828879 0.000000 4.193750 2.173528 2.784756 2.766086 1.118134 2.177055 4.240770 3.088408 4.962574 5.220770 6.354985 6.558441 7.046603 2.732374 0.000000 5.184351 2.109919 3.404268 3.417987 1.103976 2.169234 4.588158 3.927266 4.796082 5.845516 6.158712 7.007090 7.144811 3.827990 1.797930 0.000000 4.515219 1.026035 3.777957 2.093709 2.115503 3.342694 2.721961 3.423473 2.968052 3.893019 4.228670 4.923209 5.064098 2.503464 2.650999 2.374967 0.000000 4.243370 2.727151 2.135894 3.469004 2.168852 1.107679 4.431221 3.130565 4.440338 5.732709 5.738765 6.787328 6.795261 4.307899 3.084872 2.435835 3.567970 0.000000 4.374353 3.394607 2.113195 3.939596 2.185193 1.106492 5.277156 3.359089 5.693662 6.401947 7.068952 7.649856 7.943860 4.389993 2.451706 2.572496 4.235517 1.798150 0.000000 2.477527 3.780222 1.024085 3.425550 3.382587 2.166764 4.455558 2.034047 5.051602 5.277115 6.252471 6.434078 6.863337 3.947226 3.615283 4.268666 4.800911 2.683996 2.418761 0.000000 4.330761 2.512832 4.043501 2.751931 3.769870 4.045039 2.167445 3.553389 1.094958 3.429960 2.187919 3.918697 3.449024 3.744147 4.652096 4.131342 2.657000 3.699875 5.140657 4.847512 0.000000 3.006381 4.102402 4.678234 2.744897 5.158710 5.592010 2.176020 3.306131 3.435994 1.095699 3.917683 2.177940 3.442724 2.427759 5.144942 6.085429 4.295033 6.088281 6.459505 5.258741 4.331504 0.000000 5.833293 4.895806 6.246341 4.740145 6.253410 6.496631 3.445595 5.492782 2.176757 3.918368 1.096262 3.438898 2.179392 5.534382 7.052782 6.606232 4.818226 6.099443 7.595775 6.906887 2.520625 5.013914 0.000000 4.921883 5.865399 6.668537 4.726592 7.168676 7.551803 3.444965 5.328201 3.919684 2.175520 3.438875 1.095866 2.180341 4.729295 7.375804 7.968462 5.875012 7.781099 8.537105 7.195919 5.014512 2.504944 4.346839 0.000000 6.068122 6.170446 7.291241 5.468386 7.600598 7.914154 3.936720 6.173989 3.445329 3.443898 2.182135 2.182219 1.096060 5.902589 8.135637 8.181530 6.082290 7.793297 9.001523 7.870311 4.357714 4.348763 2.513603 2.514397 0.000000 1.6868015 0.5133863 0.4488263 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4955 LenP2D= 17262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.992859530828 -571.947598031421 0.045261499407 -572.149484237774 -0.201886206353 -572.138395420757 0.011088817017 -572.213958583868 -0.075563163111 -572.232646854780 -0.018688270912 -572.233045823740 -0.000398968960 -572.233146376015 -0.000100552275 -572.233149731188 -0.000003355173 -572.233172278875 -0.000022547687 -572.233172303236 -0.000000024362 -572.233172380163 -0.000000076926 -572.233172445312 -0.000000065149 -572.233172448879 -0.000000003567 -572.233172448900 -0.000000000021 -572.233172448943 -0.000000000043 -572.233172449 16 5.697769591344e+02 -2.879501127242e+03 9.645360832609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05482346e+00 1.20415119e+00 -3.79846368e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035405006 -0.059197932 0.005020516 -0.012959798 -0.009715497 -0.004149335 -0.000361877 0.025711342 -0.007480606 -0.002247679 0.011650879 -0.000789237 0.001701493 0.007964279 0.007151149 -0.004564292 0.001854185 0.002957311 -0.005884354 -0.005036100 -0.010186822 -0.039766827 0.034560388 -0.000176752 -0.005934033 0.004410704 0.005736362 -0.000897154 -0.002143373 -0.002397486 0.001169810 0.004706730 0.007424293 0.007569967 -0.005311707 -0.005091124 0.010274630 0.000103954 0.002061200 0.001114984 0.000310867 0.006687217 -0.000566489 -0.003768130 -0.001340553 0.001043991 -0.004150215 0.001712729 0.004006144 0.004182325 0.000075566 -0.001153606 0.000154913 -0.005130237 0.003111189 0.000038728 -0.001050974 0.003247097 -0.006539809 0.000523528 -0.002496115 0.001507399 -0.000534705 -0.002480187 -0.002168625 -0.003953214 0.001524125 0.002756299 0.004194902 0.003798243 -0.002297358 -0.002576566 0.005345731 0.000415753 0.001312839 0.059197932 0.011395204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.241464013305 -572.241529907250 -0.000065893945 -572.241529137575 0.000000769675 -572.241516962915 0.000012174659 -572.241515953750 0.000001009165 -572.241517260769 -0.000001307019 -572.241517251362 0.000000009408 -572.241517264732 -0.000000013370 -572.241517265297 -0.000000000565 -572.241517265330 -0.000000000033 -572.241517265334 -0.000000000004 -572.241517265 11 5.693796275889e+02 -2.867896142771e+03 9.589765451135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724828 -14.026764 -13.995894 -9.997572 -9.947238 -9.946014 -9.940708 -9.909130 -9.898439 -9.898127 -9.897692 -9.895471 -9.894551 -0.941668 -0.861335 -0.823611 -0.767420 -0.708111 -0.670430 -0.664264 -0.621114 -0.588859 -0.539796 -0.532820 -0.500442 -0.470819 -0.451754 -0.444485 -0.440521 -0.412383 -0.407394 -0.388753 -0.375489 -0.367475 -0.362887 -0.351561 -0.340937 -0.327815 -0.315965 -0.309184 -0.291061 -0.289716 -0.218582 -0.217553 -0.210213 -0.199959 -0.180470 -0.034652 -0.029519 -0.013196 0.049313 0.070756 0.082002 0.099438 0.107119 0.111201 0.126876 0.129999 0.132555 0.138863 0.148777 0.154911 0.155912 0.168498 0.176221 0.181352 0.196112 0.210633 0.215750 0.229758 0.235954 0.249840 0.255352 0.270102 0.284567 0.286160 0.295148 0.302237 0.310502 0.333054 0.340416 0.348535 0.357504 0.364489 0.373127 0.375893 0.384624 0.388483 0.399091 0.406217 0.412132 0.422896 0.434279 0.440103 0.458632 0.466618 0.480140 0.500574 0.506558 0.524925 0.553148 0.575783 0.597317 0.624818 0.625370 0.633657 0.647819 0.669987 0.693904 0.708186 0.730829 0.790949 0.811472 0.826071 0.846870 0.852247 0.882055 0.894059 0.901985 0.921333 0.929260 0.945420 0.982885 1.004456 1.024449 1.048737 1.062717 1.076109 1.107438 1.126908 1.140783 1.166107 1.183869 1.229284 1.297311 1.320481 1.341781 1.415925 1.491527 1.535069 1.717653 22.312386 22.456759 22.504987 22.557311 22.566236 22.605222 22.641608 22.671993 22.695395 22.787645 31.460960 31.522415 41.573236 29.117565 22.045869 22.048482 15.957818 15.958872 15.957458 15.958592 15.955020 15.955981 15.955982 15.956046 15.954758 15.954607 2.411651 1.920659 1.958684 1.520211 1.603847 1.624111 1.620172 1.591095 1.614395 1.421201 1.481459 1.401193 1.336759 1.096718 1.258827 1.423639 1.251446 1.422733 1.347244 1.358876 1.241200 1.193370 1.662474 1.672124 1.620607 1.468267 1.124591 1.463534 1.425312 1.358946 1.307938 1.725046 2.185747 1.798686 1.535718 1.400325 1.998670 1.348085 1.143785 1.343106 1.619077 1.290895 1.234421 1.256999 1.428879 1.515454 1.133056 1.140204 1.178962 1.391331 1.411720 1.306337 1.751906 1.612670 1.253576 1.428511 1.406146 1.341462 1.391821 1.500003 1.501469 1.273723 1.445580 1.349942 1.534416 1.710512 1.941003 1.432955 1.792854 1.717313 1.548975 1.681281 2.033716 1.912317 1.671059 2.331843 2.009778 1.881257 2.093928 1.754583 1.855291 2.006748 2.336556 2.090185 1.944957 2.430397 2.588637 2.066483 2.325963 2.217994 2.200354 2.130516 3.275292 2.449366 2.037700 2.075397 2.372590 2.724886 2.538372 2.522345 2.874004 2.558348 2.609985 2.950773 2.736058 2.987607 2.940890 2.848291 2.898496 2.926447 2.945178 2.877438 2.832561 3.031890 2.628405 2.634899 2.680821 2.716455 2.746996 2.561813 2.788980 2.980172 2.976086 2.796325 3.422089 2.953168 3.640943 5.162035 57.410052 57.404999 57.406150 57.405410 57.406193 57.381613 57.402472 57.388931 57.397021 57.382100 80.074719 80.071639 105.843827 5.693796275889D+02 PT1173S 2018-02-10T07:38:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C H H H H H H H H H H H H -0.217679 -0.346367 -0.356179 -0.343733 -0.398318 -0.346719 0.482621 0.172398 -0.359367 -0.442176 -0.231536 -0.227431 -0.246487 0.236393 0.201876 0.216079 0.269571 0.226913 0.206085 0.319464 0.261878 0.239359 0.226295 0.227438 0.229620 0.00000 -9.94601 -9.94071 -9.90913 -9.89844 -9.89813 -9.89769 -9.89547 -9.89455 -0.94167 -0.86133 -0.82361 -0.76742 -0.70811 -0.67043 -0.66426 -0.62111 -0.58886 -0.53980 -0.53282 -0.50044 -0.47082 -0.45175 -0.44449 -0.44052 -0.41238 -0.40739 -0.38875 -0.37549 -0.36747 -0.36289 -0.35156 -0.34094 -0.32781 -0.31597 -0.30918 -0.29106 -0.28972 -0.21858 -0.21755 -0.21021 -0.19996 -0.18047 -0.03465 -0.02952 -0.01320 0.04931 0.07076 0.08200 0.09944 0.10712 0.11120 0.12688 0.13000 0.13256 0.13886 0.14878 0.15491 0.15591 0.16850 0.17622 0.18135 0.19611 0.21063 0.21575 0.22976 0.23595 0.24984 0.25535 0.27010 0.28457 0.28616 0.29515 0.30224 0.31050 0.33305 0.34042 0.34854 0.35750 0.36449 0.37313 0.37589 0.38462 0.38848 0.39909 0.40622 0.41213 0.42290 0.43428 0.44010 0.45863 0.46662 0.48014 0.50057 0.50656 0.52492 0.55315 0.57578 0.59732 0.62482 0.62537 0.63366 0.64782 0.66999 0.69390 0.70819 0.73083 0.79095 0.81147 0.82607 0.84687 0.85225 0.88205 0.89406 0.90198 0.92133 0.92926 0.94542 0.98289 1.00446 1.02445 1.04874 1.06272 1.07611 1.10744 1.12691 1.14078 1.16611 1.18387 1.22928 1.29731 1.32048 1.34178 1.41592 1.49153 1.53507 1.71765 22.31239 22.45676 22.50499 22.55731 22.56624 22.60522 22.64161 22.67199 22.69539 22.78765 31.46096 31.52242 41.57324 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72483 -14.02676 -13.99589 -9.99757 -9.94724 -9.94601 -9.94071 -9.90913 -9.89844 -9.89813 -9.89769 -9.89547 -9.89455 -0.94167 -0.86133 -0.82361 -0.76742 -0.70811 -0.67043 -0.66426 -0.62111 -0.58886 -0.53980 -0.53282 -0.50044 -0.47082 -0.45175 -0.44449 -0.44052 -0.41238 -0.40739 -0.38875 -0.37549 -0.36747 -0.36289 -0.35156 -0.34094 -0.32781 -0.31597 -0.30918 -0.29106 -0.28972 -0.21858 -0.21755 -0.21021 -0.19996 -0.18047 -0.03465 -0.02952 -0.01320 0.04931 0.07076 0.08200 0.09944 0.10712 0.11120 0.12688 0.13000 0.13256 0.13886 0.14878 0.15491 0.15591 0.16850 0.17622 0.18135 0.19611 0.21063 0.21575 0.22976 0.23595 0.24984 0.25535 0.27010 0.28457 0.28616 0.29515 0.30224 0.31050 0.33305 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85919 0.97277 0.85444 1.20996 1.06049 1.10813 0.40926 0.24824 0.40606 1.15928 0.83108 0.82249 0.78026 0.91324 0.93044 1.21977 0.10177 0.15762 0.47254 1.15917 0.83119 0.82599 0.69263 1.00748 0.97945 1.12331 0.18270 0.15660 0.38997 1.17433 0.81400 0.72777 0.66651 0.88102 0.80427 0.92545 0.06426 0.02620 0.19226 1.17431 0.81429 0.73296 0.62014 0.79641 0.93685 0.90398 0.06263 0.19390 0.16032 1.17433 0.81429 0.73684 0.60265 0.90435 0.79942 0.92719 0.14558 0.07908 0.14926 1.17440 0.81394 0.75562 0.41108 0.87727 0.85604 0.84801 -0.14552 0.02153 -0.04729 1.17457 0.81411 0.79207 0.23829 0.82401 0.88079 0.76571 0.08952 0.09051 0.15105 1.17439 0.81402 0.75121 0.55429 0.92797 0.84993 0.83521 0.09351 0.22696 0.17159 1.17440 0.81404 0.75410 0.55165 0.91347 0.84438 0.85241 0.05177 0.18659 0.24409 1.17441 0.81414 0.75435 0.52428 0.91098 0.84466 0.84863 -0.01199 0.17258 0.19556 1.17442 0.81415 0.75550 0.52020 0.91995 0.84394 0.84013 0.06849 0.16656 0.12725 1.17443 0.81417 0.75560 0.53167 0.93045 0.83429 0.83640 0.13835 0.11002 0.11555 0.51010 0.25963 0.51172 0.28850 0.51432 0.26610 0.50253 0.21776 0.51242 0.25468 0.51369 0.27738 0.49081 0.18658 0.51258 0.21809 0.51515 0.24395 0.51650 0.26233 0.51627 0.26037 0.51621 0.25867 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.261053 -0.388484 -0.348490 -0.276065 -0.395778 -0.332998 0.434918 0.179375 -0.399077 -0.386915 -0.227590 -0.230575 -0.240929 0.230270 0.199781 0.219585 0.279710 0.232896 0.208936 0.322605 0.269337 0.240898 0.221162 0.223355 0.225124 0.00000 -1.17193235e+00 1.34520449e+00 -2.25415999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9788 3.4192 -0.5730 4.5708 -58.6369 -82.0242 -73.2096 -3.2966 -1.1137 0.7566 12.6533 -10.7339 -1.9194 -3.2966 -1.1137 0.7566 -13.3361 24.8835 9.6622 0.3328 -8.6196 19.7143 -0.8560 -1.6240 2.3321 16.9621 -2196.8193 -668.1753 -313.2621 5.2674 -36.7347 -11.8148 -36.1835 -17.5518 -18.2256 -493.8601 -458.5596 -137.9101 1.0536 -10.9639 12.3592 0 -572.2415173 6.527E-9 3.264E-5 9.4074294,-7.9804246,-1.4270048,-2.4509523,-0.827989,0.5625159 C01 [X(C10H12N2O1)] -1.1719324 1.3452045 -0.225416 @ 0.000024084 -0.000095611 0.000005630 0.000031001 0.000010298 0.000017237 0.000027991 -0.000076581 -0.000009341 0.000046785 -0.000079364 0.000057436 -0.000045823 0.000007705 -0.000045324 -0.000000624 -0.000008891 0.000006585 -0.000018444 -0.000006889 -0.000005828 -0.000042510 0.000195001 -0.000001961 0.000030571 0.000019301 0.000009260 -0.000010674 -0.000000059 -0.000005635 -0.000008532 -0.000004375 -0.000019301 -0.000000750 0.000012463 0.000001550 -0.000013667 -0.000009342 -0.000004171 -0.000016057 0.000000736 -0.000026894 0.000006698 0.000004888 0.000019464 0.000000504 0.000005436 0.000010125 -0.000015474 0.000000629 0.000001016 0.000007909 0.000017676 0.000002332 0.000003544 0.000005667 0.000013298 0.000001295 0.000011400 -0.000015851 -0.000001897 -0.000010699 -0.000003305 0.000002325 0.000003694 0.000007824 0.000002972 -0.000006389 -0.000007310 -0.000005028 0.000003645 -0.000000036 -0.000006198 -0.000000339 -0.000006800 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000250681 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6930.inp" -scrdir="/scratch/" chk=000250681-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 000250681 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000068 0.038968 0.014255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.2984796223 154 360 154 47 47 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 25 25 25 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692694 0.000000 2.314036 2.759008 0.000000 2.460460 1.477007 2.514778 0.000000 4.108654 1.470650 2.452681 2.481970 0.000000 3.699471 2.425275 1.476373 2.984402 1.536577 0.000000 2.955887 2.482045 3.669197 1.531835 3.813711 4.234113 0.000000 1.266893 2.515435 1.382953 1.557365 2.865586 2.552983 2.538750 0.000000 3.970907 2.866948 4.279758 2.564960 4.258629 4.589313 1.416590 3.446478 0.000000 3.206693 3.753416 4.627084 2.552088 5.005200 5.423937 1.416073 3.301182 2.443892 0.000000 4.930654 4.258016 5.570450 3.863530 5.666456 5.964184 2.454669 4.659203 1.413266 2.822115 0.000000 4.336842 4.899175 5.840014 3.854791 6.246820 6.626910 2.454747 4.551337 2.823837 1.412202 2.444209 0.000000 5.087906 5.106427 6.244409 4.372341 6.528451 6.860811 2.840660 5.117063 2.451500 2.450250 1.413973 1.414596 0.000000 2.727396 2.164763 3.110799 1.119714 2.887059 3.611460 2.152606 2.114124 3.411744 2.645205 4.575653 4.036639 4.828879 0.000000 4.193750 2.173528 2.784756 2.766085 1.118134 2.177055 4.240770 3.088408 4.962574 5.220769 6.354985 6.558441 7.046602 2.732374 0.000000 5.184350 2.109918 3.404267 3.417986 1.103975 2.169234 4.588158 3.927265 4.796081 5.845516 6.158711 7.007090 7.144810 3.827990 1.797930 0.000000 4.515219 1.026035 3.777956 2.093709 2.115502 3.342693 2.721961 3.423473 2.968051 3.893019 4.228669 4.923209 5.064098 2.503463 2.650999 2.374967 0.000000 4.243369 2.727150 2.135894 3.469003 2.168852 1.107679 4.431221 3.130564 4.440338 5.732708 5.738765 6.787328 6.795261 4.307899 3.084872 2.435835 3.567969 0.000000 4.374353 3.394606 2.113195 3.939596 2.185194 1.106492 5.277156 3.359088 5.693662 6.401946 7.068951 7.649855 7.943860 4.389993 2.451706 2.572496 4.235517 1.798149 0.000000 2.477527 3.780221 1.024085 3.425550 3.382588 2.166764 4.455558 2.034047 5.051602 5.277115 6.252471 6.434078 6.863338 3.947227 3.615283 4.268666 4.800911 2.683996 2.418761 0.000000 4.330761 2.512832 4.043501 2.751930 3.769869 4.045038 2.167445 3.553388 1.094957 3.429960 2.187919 3.918696 3.449024 3.744146 4.652095 4.131342 2.656999 3.699874 5.140656 4.847512 0.000000 3.006381 4.102402 4.678233 2.744896 5.158709 5.592009 2.176019 3.306131 3.435994 1.095698 3.917683 2.177940 3.442724 2.427758 5.144942 6.085428 4.295032 6.088280 6.459504 5.258741 4.331503 0.000000 5.833293 4.895806 6.246341 4.740145 6.253410 6.496631 3.445595 5.492782 2.176757 3.918368 1.096261 3.438897 2.179392 5.534381 7.052782 6.606232 4.818225 6.099443 7.595774 6.906887 2.520625 5.013914 0.000000 4.921883 5.865399 6.668537 4.726592 7.168675 7.551803 3.444965 5.328201 3.919684 2.175520 3.438875 1.095867 2.180341 4.729294 7.375803 7.968462 5.875012 7.781099 8.537105 7.195919 5.014511 2.504944 4.346839 0.000000 6.068122 6.170446 7.291241 5.468386 7.600597 7.914153 3.936719 6.173989 3.445329 3.443898 2.182135 2.182219 1.096059 5.902589 8.135637 8.181530 6.082290 7.793297 9.001523 7.870311 4.357714 4.348762 2.513604 2.514397 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,9,10,5,6,7,4,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:25O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s3s5;s4;s1s3s4;s7;s7;s9;s10;s11s12;s4;s5;s5;s2;s6;s6;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6868015 0.5133863 0.4488263 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= 5253 NPrTT= 26874 LenC2= 4955 LenP2D= 17262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -572.004625547896 -571.914866657507 0.089758890389 -572.148267854777 -0.233401197270 -572.151538040161 -0.003270185385 -572.205812666236 -0.054274626074 -572.240921520512 -0.035108854277 -572.241321883731 -0.000400363218 -572.241461001235 -0.000139117504 -572.241485492344 -0.000024491109 -572.241488231891 -0.000002739547 -572.241500626645 -0.000012394753 -572.241500749221 -0.000000122576 -572.241500765268 -0.000000016047 -572.241500801962 -0.000000036694 -572.241500819738 -0.000000017776 -572.241500819936 -0.000000000198 -572.241500819961 -0.000000000025 -572.241500819963 -0.000000000002 -572.241500820 18 5.693797907019e+02 -2.867896339723e+03 9.589765685788e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.44D+02 7.35D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 6.53D+01 1.27D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 1.93D-01 5.66D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 5.59D-05 6.52D-04. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.24D-08 1.23D-05. 3 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.16D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 6.61D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.522 9.531 109.224 -1.746 14.253 84.983 264.322 30.413 216.653 -5.175 47.088 150.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052S 2018-02-10T07:43:12.000+01:00 -18.72483 -14.02675 -13.99590 -9.99756 -9.94724 -9.94601 -9.94072 -9.90913 -9.89844 -9.89813 -9.89769 -9.89547 -9.89455 -0.94167 -0.86133 -0.82361 -0.76741 -0.70811 -0.67043 -0.66427 -0.62111 -0.58886 -0.53979 -0.53282 -0.50044 -0.47082 -0.45175 -0.44449 -0.44052 -0.41238 -0.40739 -0.38875 -0.37549 -0.36748 -0.36289 -0.35156 -0.34094 -0.32782 -0.31597 -0.30919 -0.29106 -0.28972 -0.21858 -0.21755 -0.21021 -0.19996 -0.18048 -0.03465 -0.02952 -0.01319 0.04932 0.07076 0.08200 0.09944 0.10712 0.11121 0.12687 0.13000 0.13256 0.13886 0.14878 0.15492 0.15591 0.16850 0.17623 0.18135 0.19612 0.21064 0.21576 0.22976 0.23595 0.24985 0.25541 0.27013 0.28457 0.28617 0.29510 0.30221 0.31053 0.33306 0.34042 0.34855 0.35750 0.36450 0.37313 0.37589 0.38462 0.38849 0.39910 0.40623 0.41213 0.42289 0.43429 0.44010 0.45863 0.46662 0.48013 0.50055 0.50656 0.52494 0.55317 0.57579 0.59731 0.62480 0.62540 0.63365 0.64784 0.67006 0.69393 0.70821 0.73082 0.79097 0.81149 0.82605 0.84687 0.85226 0.88206 0.89407 0.90196 0.92133 0.92926 0.94543 0.98289 1.00444 1.02447 1.04874 1.06271 1.07609 1.10742 1.12690 1.14076 1.16611 1.18387 1.22926 1.29731 1.32048 1.34177 1.41593 1.49151 1.53507 1.71766 22.31239 22.45676 22.50499 22.55731 22.56624 22.60522 22.64161 22.67199 22.69539 22.78764 31.46097 31.52241 41.57324 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.261065 -0.388642 -0.348468 -0.275716 -0.395951 -0.332925 0.434731 0.179334 -0.398948 -0.386886 -0.227665 -0.230567 -0.240885 0.230225 0.199812 0.219624 0.279737 0.232881 0.208943 0.322575 0.269321 0.240913 0.221187 0.223342 0.225094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.261065 -0.108905 -0.025893 -0.045491 0.023484 0.108899 0.434731 0.179334 -0.129627 -0.145973 -0.006477 -0.007225 -0.015791 0.00000 -1.19456558e+00 -1.28276035e+00 4.02101831e-01 1.59521565e+02 9.53079823e+00 1.09224195e+02 -1.74640602e+00 1.42530081e+01 8.49832477e+01 -10.6576 -3.7320 -0.0007 -0.0006 -0.0003 9.6966 35.5273 51.4664 91.6355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4083 51.4548 91.6312 150.2516 211.0392 241.1932 304.8295 328.3128 403.3578 414.1670 461.4115 476.8323 502.3860 529.5881 603.5787 616.4794 639.6632 679.5345 695.9746 706.2410 751.7418 835.5350 840.1916 856.4978 898.8551 933.3951 980.7468 982.0403 990.9975 994.0219 1000.6764 1026.1470 1076.1536 1084.3265 1113.6022 1169.3418 1170.3637 1181.2947 1204.0263 1214.7584 1229.3657 1267.1023 1286.2109 1319.0311 1326.7683 1364.3099 1372.1894 1387.9190 1421.4296 1439.7497 1448.6829 1470.9848 1477.4444 1481.1052 1595.3490 1611.4525 1626.1112 2852.1477 2875.5171 2978.4340 3040.5571 3059.0299 3120.7113 3130.6146 3143.0770 3153.4673 3163.9861 3480.0272 3518.2282 4.3754 3.9973 5.4428 3.6797 3.1081 5.0553 4.0339 2.4807 2.8562 3.4030 3.7471 3.8521 3.1910 3.6036 1.9795 5.7828 2.2145 2.5205 2.1840 1.7652 1.8342 3.5783 3.3601 1.2535 2.2625 1.5558 1.8038 1.8654 4.9458 1.8074 1.6689 2.0932 1.6191 1.9220 1.7626 1.1807 2.5676 1.1128 2.2190 1.3690 1.2149 1.5887 1.4083 1.8147 1.3284 1.5085 1.5157 5.6835 1.9712 2.1709 1.3544 1.0929 1.2467 1.9840 6.2683 6.0716 5.9253 1.0801 1.0713 1.0597 1.1032 1.0905 1.0845 1.0880 1.0928 1.0956 1.1011 1.0759 1.0762 0.0032 0.0062 0.0269 0.0489 0.0816 0.1733 0.2208 0.1575 0.2738 0.3439 0.4700 0.5160 0.4745 0.5955 0.4249 1.2949 0.5339 0.6857 0.6233 0.5188 0.6107 1.4718 1.3975 0.5418 1.0770 0.7986 1.0222 1.0600 2.8618 1.0522 0.9846 1.2986 1.1048 1.3315 1.2879 0.9512 2.0721 0.9149 1.8953 1.1903 1.0818 1.5028 1.3726 1.8602 1.3777 1.6543 1.6814 6.4505 2.3466 2.6514 1.6747 1.3933 1.6034 2.5643 9.3996 9.2894 9.2313 5.1766 5.2190 5.5385 6.0092 6.0122 6.2228 6.2826 6.3608 6.4191 6.4948 7.6772 7.8485 1.6474 2.0661 4.2091 0.3662 1.0146 2.5430 0.2762 1.7442 9.9389 22.2516 16.1394 3.5100 6.6200 20.6739 28.2814 0.6538 72.9460 11.2566 91.6148 48.6087 56.5914 6.9448 0.8422 0.7472 2.5159 6.4916 7.1203 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