Gaussian 09 GINC-KIMIK2160 CBGUSER 000111090 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2953.inp" -scrdir="/scratch/" chk=000111090.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111090 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 6 5 7 6 7 18 19 8 10 9 11 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.3983 1.2957 1.405 1.2929 1.5007 1.5006 1.0941 1.0946 1.3949 1.3949 1.3917 1.3917 1.106 1.106 1.3949 1.087 1.3949 1.0867 1.395 1.0868 1.3948 1.0867 1.3948 1.086 1.3947 1.0859 1.395 1.0861 1.3951 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 6 6 7 7 18 1 1 8 2 2 9 1 1 3 2 2 3 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 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 6 7 7 18 19 18 19 19 8 10 10 9 11 11 3 20 20 3 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 116.1091 115.7547 111.8652 110.3863 107.5083 110.4297 107.5134 109.0123 119.9893 120.0157 119.995 119.7544 119.7849 120.4607 120.8403 122.2179 116.9403 120.5793 122.4638 116.9553 120.009 120.5623 119.4286 119.773 120.7171 119.5099 119.9951 120.56 119.4449 119.7643 120.7271 119.5085 119.9972 120.008 119.9948 119.9979 120.0014 120.0006 120.005 120.0067 119.9883 120.0011 120.0037 119.9952 119.9986 120.0037 119.9977 120.0029 120.0049 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 7 7 5 5 7 7 18 18 19 19 6 6 18 18 19 19 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 6 6 5 5 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 3 20 9 11 3 21 1 20 1 20 1 20 2 21 2 21 2 21 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 89.9988 -89.9723 179.1961 -1.2626 89.996 -89.9805 -179.2395 1.244 -122.4846 57.9507 0.9082 -178.6565 119.7017 -59.8631 122.4906 -57.967 -0.8777 178.6647 -119.6987 59.8436 -179.9615 0.0668 0.0095 -179.9621 179.9676 -0.0659 -0.0034 179.9631 -179.9667 0.0577 0.0096 -179.966 179.965 -0.0569 -0.0114 179.9667 -0.0056 -179.9988 179.9663 -0.0269 -0.0038 179.9959 179.9721 -0.0281 -0.0066 179.9899 -179.9735 0.023 0.0074 179.9988 -179.971 0.0204 -0.0044 -179.991 179.9888 0.0022 -0.0001 -179.9983 -179.9999 0.0019 0.0105 179.9971 -179.986 0.0006 -0.0016 179.9965 -179.9931 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7171 LenP2D= 23341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00743 0.00826 0.00859 0.01956 0.02073 0.02103 0.02146 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02170 0.02175 0.02179 0.02188 0.02225 0.02309 0.02543 0.02971 0.04026 0.04219 0.05201 0.06111 0.10028 0.13212 0.13421 0.14257 0.15785 0.15887 0.15987 0.15996 0.15998 0.16000 0.16002 0.16008 0.16028 0.16137 0.18509 0.20922 0.21350 0.21857 0.22026 0.22062 0.22330 0.22633 0.23213 0.23552 0.23926 0.25776 0.27182 0.31792 0.32120 0.33032 0.33123 0.34257 0.34432 0.35164 0.35177 0.35190 0.35208 0.35234 0.35269 0.35270 0.35275 0.35282 0.35372 0.42013 0.42177 0.42220 0.42459 0.44973 0.45952 0.46166 0.46290 0.46485 0.46587 0.46616 0.47369 0.48412 0.49911 0.69470 0.72240 RFO step: Lambda=-2.37648345D-08. 1 2 0.00065646 0.00000021 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.69860 2.45875 2.69877 2.45873 2.86450 2.86450 2.08078 2.10436 2.69059 2.68427 2.68437 2.69041 2.10384 2.10384 2.66752 2.07247 2.66400 2.06855 2.66409 2.06855 2.66767 2.07245 2.67305 2.07116 2.67627 2.07056 2.67619 2.07055 2.67295 2.07116 2.07009 2.07008 2.11885 2.11886 1.95960 1.92135 1.88693 1.92139 1.88678 1.88568 2.14815 2.05070 2.08324 2.05080 2.14797 2.08332 2.11415 2.13799 2.03098 2.11425 2.13796 2.03091 2.09528 2.08962 2.09760 2.09798 2.06686 2.11833 2.09803 2.06693 2.11821 2.09523 2.08979 2.09748 2.10124 2.08865 2.09327 2.10052 2.08834 2.09426 2.10050 2.08841 2.09421 2.10125 2.08863 2.09327 2.08748 2.09728 2.09829 2.08748 2.09836 2.09722 0.70624 -2.48587 -3.07410 0.08092 2.48424 -0.70811 3.07450 -0.08036 -2.24818 0.88076 -0.10102 3.02793 1.95518 -1.19905 2.24526 -0.88385 0.09811 -3.03100 -1.95802 1.19605 3.11201 0.01009 0.02184 -3.08008 -3.13133 0.01658 -0.03831 3.10960 3.13107 -0.01668 0.03829 -3.10946 -3.11169 -0.00987 -0.02176 3.08006 0.00590 -3.12699 3.10763 -0.02526 -0.02716 3.12661 3.12078 -0.00863 0.02716 -3.12670 -3.12094 0.00838 -0.00599 3.12683 -3.10764 0.02518 -0.01732 -3.14124 3.11554 -0.00838 -0.00081 -3.12475 3.12856 0.00462 0.00079 3.12470 -3.12849 -0.00458 0.01739 3.14134 -3.11541 0.00854 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 0.00000 -0.00002 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00006 -0.00001 0.00001 0.00033 0.00037 0.00003 0.00008 0.00029 0.00027 0.00026 0.00024 0.00029 0.00027 -0.00028 -0.00033 -0.00025 -0.00030 -0.00027 -0.00032 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00008 0.00001 0.00000 -0.00004 -0.00002 0.00003 -0.00005 0.00002 -0.00007 0.00008 0.00001 0.00001 0.00007 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00004 0.00003 -0.00002 -0.00008 0.00004 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00007 -0.00008 0.00001 0.00002 0.00006 -0.00009 0.00000 0.00010 -0.00010 0.00000 0.00002 -0.00002 0.00007 -0.00009 0.00003 -0.00002 0.00000 0.00002 0.00003 0.00006 -0.00009 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00010 0.00010 0.00033 0.00021 -0.00020 -0.00013 0.00037 0.00050 -0.00039 -0.00063 -0.00006 -0.00013 0.00001 -0.00006 -0.00012 -0.00019 0.00044 0.00067 0.00040 0.00063 0.00041 0.00064 -0.00017 -0.00012 -0.00006 -0.00001 0.00011 0.00010 0.00000 0.00000 0.00013 -0.00002 0.00001 -0.00014 -0.00011 -0.00001 0.00002 0.00012 0.00009 0.00006 0.00005 0.00001 -0.00005 -0.00004 0.00011 0.00011 0.00002 0.00007 0.00002 0.00008 -0.00002 0.00010 -0.00012 0.00000 -0.00007 -0.00007 -0.00004 -0.00004 0.00005 0.00005 0.00004 0.00005 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00014 -0.00014 0.00006 0.00000 -0.00007 0.00001 0.00000 -0.00004 -0.00003 0.00003 -0.00005 0.00001 -0.00007 0.00007 0.00001 0.00001 0.00008 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00010 0.00003 -0.00003 -0.00007 0.00003 0.00008 -0.00004 -0.00005 0.00005 -0.00001 0.00002 0.00002 -0.00004 0.00006 -0.00004 -0.00003 0.00005 -0.00006 0.00001 0.00003 0.00006 -0.00008 0.00000 0.00009 -0.00010 0.00000 0.00003 -0.00003 0.00006 -0.00007 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00007 -0.00009 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00011 0.00010 0.00041 0.00028 -0.00022 -0.00012 0.00070 0.00087 -0.00036 -0.00055 0.00023 0.00015 0.00027 0.00018 0.00017 0.00008 0.00016 0.00034 0.00016 0.00033 0.00014 0.00031 -0.00018 -0.00014 -0.00006 -0.00001 0.00012 0.00011 0.00000 -0.00001 0.00017 0.00002 0.00000 -0.00014 -0.00013 -0.00004 0.00004 0.00013 0.00009 0.00007 0.00005 0.00002 -0.00005 -0.00002 0.00010 0.00013 0.00002 0.00008 0.00003 0.00009 -0.00003 0.00010 -0.00012 0.00001 -0.00007 -0.00006 -0.00005 -0.00003 0.00006 0.00006 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00006 -0.00002 -0.00002 -0.00015 -0.00015 2.69865 2.45875 2.69870 2.45874 2.86451 2.86446 2.08075 2.10439 2.69054 2.68428 2.68431 2.69048 2.10384 2.10385 2.66759 2.07247 2.66404 2.06855 2.66407 2.06855 2.66764 2.07246 2.67300 2.07115 2.67627 2.07055 2.67624 2.07054 2.67296 2.07114 2.07009 2.07009 2.11889 2.11876 1.95963 1.92132 1.88686 1.92142 1.88685 1.88565 2.14811 2.05075 2.08323 2.05082 2.14799 2.08328 2.11421 2.13795 2.03095 2.11430 2.13789 2.03092 2.09530 2.08968 2.09752 2.09798 2.06696 2.11823 2.09802 2.06696 2.11818 2.09529 2.08971 2.09750 2.10121 2.08865 2.09329 2.10053 2.08841 2.09418 2.10052 2.08841 2.09419 2.10120 2.08863 2.09332 2.08747 2.09730 2.09827 2.08748 2.09825 2.09732 0.70665 -2.48560 -3.07432 0.08080 2.48494 -0.70724 3.07413 -0.08090 -2.24795 0.88091 -0.10075 3.02812 1.95535 -1.19897 2.24542 -0.88352 0.09827 -3.03067 -1.95788 1.19637 3.11182 0.00995 0.02178 -3.08010 -3.13121 0.01669 -0.03831 3.10959 3.13124 -0.01666 0.03829 -3.10961 -3.11182 -0.00991 -0.02172 3.08019 0.00599 -3.12693 3.10768 -0.02523 -0.02721 3.12659 3.12087 -0.00851 0.02718 -3.12662 -3.12091 0.00847 -0.00602 3.12693 -3.10776 0.02519 -0.01740 -3.14130 3.11550 -0.00841 -0.00075 -3.12469 3.12859 0.00465 0.00081 3.12471 -3.12853 -0.00464 0.01737 3.14132 -3.11556 0.00839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.002107 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.859157e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 6 5 7 6 7 18 19 8 10 9 11 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.428 1.3011 1.4281 1.3011 1.5158 1.5158 1.1011 1.1136 1.4238 1.4205 1.4205 1.4237 1.1133 1.1133 1.4116 1.0967 1.4097 1.0946 1.4098 1.0946 1.4117 1.0967 1.4145 1.096 1.4162 1.0957 1.4162 1.0957 1.4145 1.096 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 6 6 7 7 18 1 1 8 2 2 9 1 1 3 2 2 3 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 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 6 7 7 18 19 18 19 19 8 10 10 9 11 11 3 20 20 3 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 121.4012 121.4017 112.2767 110.0854 108.1133 110.0875 108.1043 108.0416 123.08 117.4967 119.3609 117.5021 123.0695 119.3654 121.1319 122.4976 116.3664 121.1375 122.4958 116.3626 120.0506 119.7264 120.1838 120.2052 118.4225 121.3713 120.2082 118.4262 121.3646 120.0478 119.736 120.1768 120.392 119.6708 119.9353 120.3508 119.6531 119.9925 120.3499 119.6569 119.9895 120.3925 119.6698 119.9357 119.6036 120.1655 120.2231 119.6036 120.227 120.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 7 7 5 5 7 7 18 18 19 19 6 6 18 18 19 19 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 6 6 5 5 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 3 20 9 11 3 21 1 20 1 20 1 20 2 21 2 21 2 21 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 40.4647 -142.4301 -176.133 4.6366 142.3367 -40.5719 176.1556 -4.604 -128.8115 50.4641 -5.7878 173.4877 112.0238 -68.7006 128.6439 -50.641 5.6214 -173.6635 -112.1862 68.5289 178.3048 0.5779 1.2511 -176.4758 -179.4123 0.9499 -2.1952 178.167 179.3971 -0.9559 2.1938 -178.1592 -178.2866 -0.5653 -1.2469 176.4744 0.3378 -179.1636 178.0543 -1.4472 -1.5562 179.1417 178.8074 -0.4947 1.5561 -179.1468 -178.8169 0.4801 -0.3432 179.1541 -178.0544 1.443 -0.9926 -179.9801 178.5075 -0.4799 -0.0465 -179.0348 179.2533 0.2649 0.0455 179.0323 -179.2492 -0.2624 0.9964 179.9854 -178.4996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250901 0.000000 2.434048 2.428413 0.000000 1.398334 5.429608 3.695540 0.000000 5.433852 1.404993 3.694743 6.478401 0.000000 1.295672 3.496777 1.500729 2.286651 4.618447 0.000000 3.501440 1.292900 1.500554 4.619106 2.285655 2.486200 0.000000 2.418903 6.558810 4.525147 1.394924 7.655740 3.149539 5.627388 0.000000 5.755868 2.419006 4.508701 6.595513 1.391692 5.082168 3.142870 7.871111 0.000000 2.419240 5.759220 4.515765 1.394942 6.601815 3.149695 5.089209 2.416035 6.421500 0.000000 6.557831 2.419414 4.518307 7.650767 1.391730 5.621203 3.143182 8.741500 2.416090 7.873209 0.000000 3.693809 7.761602 5.833603 2.416170 8.767235 4.393358 6.823609 1.394901 8.839828 2.789932 9.886606 0.000000 7.094621 3.693898 5.818783 7.856674 2.410491 6.379268 4.385951 9.124739 1.394895 7.576435 2.789904 10.023428 0.000000 3.693974 7.098839 5.826340 2.416062 7.863762 4.393463 6.387067 2.789674 7.577897 1.394955 9.127959 2.416015 8.637800 0.000000 7.759312 3.694028 5.826106 8.761204 2.410349 6.816368 4.386039 9.885241 2.789700 8.840364 1.394815 10.957600 2.416042 10.025188 0.000000 4.188245 7.995637 6.384786 2.789910 8.858813 4.898261 7.150182 2.415945 8.710775 2.416200 10.059711 1.394831 9.805325 1.394963 11.020983 0.000000 7.991920 4.188262 6.376924 8.851814 2.783270 7.142217 4.890389 10.056886 2.415840 8.709685 2.416115 11.019541 1.394706 9.805572 1.395058 10.905700 0.000000 2.547621 2.541768 1.094111 3.939793 3.940367 2.143179 2.143569 4.793682 4.781165 4.787161 4.788128 6.150686 6.139489 6.145600 6.144796 6.724989 6.718791 0.000000 3.114372 3.109412 1.094581 4.273427 4.272343 2.106816 2.106729 4.827630 5.246765 5.253633 4.820326 6.138945 6.471710 6.479318 6.130953 6.857424 6.849282 1.781985 0.000000 2.104775 4.002834 2.231478 2.521214 4.902487 1.106022 2.830423 3.191854 5.268930 3.207309 5.830888 4.236603 6.445437 4.248274 6.912277 4.677451 7.179945 3.118393 2.542142 0.000000 4.006535 2.104735 2.231473 4.903901 2.519178 2.830699 1.105996 5.837340 3.200641 5.276211 3.185401 6.920232 4.239954 6.454002 4.228324 7.188825 4.668410 3.118755 2.542139 2.730600 0.000000 2.660827 6.670606 4.419847 2.160844 7.856498 3.246779 5.695608 1.086966 8.251679 3.404852 8.838296 2.148764 9.540490 3.876602 10.052060 3.397109 10.368043 4.640123 4.509107 3.375406 5.953570 0.000000 5.184244 2.659422 4.394978 5.902229 2.159336 4.698854 3.240190 7.234181 1.086697 5.578832 3.404139 8.131282 2.149408 6.701356 3.876369 7.899694 3.397299 4.620983 5.283405 4.924064 3.395439 7.718906 0.000000 2.661277 5.189339 4.402640 2.160738 5.909579 3.246964 4.706661 3.404724 5.579962 1.086850 7.237690 3.876744 6.700705 2.148891 8.133002 3.397344 7.899520 4.628049 5.290691 3.401349 4.931705 4.309215 4.663801 0.000000 6.669656 2.660252 4.412693 7.851173 2.159498 5.689206 3.240886 8.838262 3.404225 8.253653 1.086724 10.053290 3.876599 9.543461 2.149345 10.370628 3.397611 4.633990 4.501330 5.947161 3.369915 8.801000 4.307586 7.722391 0.000000 4.570214 8.659767 6.599255 3.400356 9.696890 5.211839 7.669077 2.154172 9.834598 3.875955 10.764515 1.086023 11.020155 3.400159 11.857343 2.153969 11.974154 6.917113 6.769275 5.014123 7.739850 2.472120 9.162413 4.962764 10.867570 0.000000 7.575962 4.570182 6.580263 8.196293 3.395171 6.960248 5.204584 9.493948 2.154035 7.734771 3.875853 10.282922 1.085949 8.685106 3.400158 9.918994 2.153856 6.902919 7.304138 6.977771 5.023362 10.012659 2.473176 6.796696 4.962545 11.305776 0.000000 4.570632 7.581421 6.588034 3.400379 8.204221 5.212188 6.968554 3.875797 7.737856 2.154289 9.498557 3.400187 8.686674 1.086123 10.286116 2.154100 9.920720 6.909265 7.311951 5.031838 6.986990 4.962721 6.799284 2.472414 10.016927 4.297002 8.597700 0.000000 8.657878 4.570566 6.592019 9.691076 3.395151 7.662035 5.204943 10.763469 3.875718 9.835349 2.154045 11.857595 3.400130 11.022068 1.086018 11.975777 2.154173 6.911544 6.761374 7.731984 5.006125 10.866676 4.962385 9.164339 2.473161 12.723600 4.296953 11.309061 0.000000 5.274305 9.030517 7.451719 3.875971 9.843790 5.958798 8.181144 3.400184 9.627589 3.400363 11.046064 2.154094 10.665433 2.154149 11.961347 1.086060 11.787305 7.810127 7.901323 5.668418 8.163660 4.292447 8.794671 4.292627 11.385572 2.480848 10.711853 2.480824 12.918950 0.000000 9.026373 5.274333 7.443709 9.836462 3.869341 8.172887 5.950801 11.042663 3.400105 9.625825 3.400247 11.959276 2.154002 10.664985 2.154185 11.786640 1.086071 7.803909 7.892918 8.154265 5.659007 11.382451 4.292903 8.793698 4.293039 12.916711 2.480806 10.712860 2.480896 12.631301 0.000000 1.3021829 0.1530924 0.1404244 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15972 0.83036 0.88279 0.78552 0.92671 0.89840 1.11005 0.00576 0.20343 0.26028 1.15973 0.83034 0.88344 0.78834 0.92562 0.89692 1.10949 0.00772 0.20357 0.25932 1.17418 0.81412 0.73076 0.65402 0.86839 0.89539 0.96475 0.05688 0.12478 0.20744 1.17432 0.81393 0.76931 0.34206 0.88567 0.92047 0.80805 -0.07831 -0.12199 0.16200 1.17433 0.81393 0.76935 0.34234 0.88488 0.92068 0.80820 -0.07946 -0.12427 0.16121 1.17452 0.81410 0.77691 0.48362 0.85842 0.77950 0.90811 0.04280 0.16735 0.21231 1.17452 0.81409 0.77690 0.48296 0.85901 0.78031 0.90906 0.04230 0.16687 0.21248 1.17433 0.81407 0.75063 0.52101 0.89512 0.94360 0.80443 0.06162 0.21176 0.22488 1.17432 0.81407 0.75112 0.51835 0.92326 0.90952 0.81221 0.18556 0.06802 0.24002 1.17433 0.81407 0.75114 0.51886 0.92299 0.90797 0.81212 0.18482 0.06837 0.24082 1.17432 0.81407 0.75062 0.52041 0.89596 0.94433 0.80480 0.06144 0.21252 0.22399 1.17439 0.81414 0.75732 0.50145 0.91207 0.92637 0.78372 0.12995 -0.01832 0.22885 1.17439 0.81413 0.75721 0.50243 0.89738 0.94498 0.77977 -0.01638 0.15503 0.20234 1.17439 0.81414 0.75717 0.50240 0.89740 0.94465 0.77993 -0.01606 0.15427 0.20266 1.17439 0.81413 0.75734 0.50167 0.91213 0.92634 0.78353 0.13058 -0.01878 0.22884 1.17436 0.81417 0.75360 0.51519 0.91400 0.92238 0.79541 0.12166 0.02725 0.21688 1.17436 0.81417 0.75364 0.51505 0.91400 0.92244 0.79536 0.12152 0.02755 0.21676 0.50762 0.21829 0.50906 0.26892 0.51395 0.25808 0.51392 0.25781 0.51770 0.23375 0.51751 0.23127 0.51757 0.23231 0.51768 0.23267 0.52038 0.24710 0.52040 0.24646 0.52031 0.24687 0.52041 0.24690 0.52039 0.24673 0.52035 0.24660 0.0537 0.2563 -3.3984 3.4085 -93.3515 -88.6314 -105.8735 0.0190 -0.0313 6.3285 2.6006 7.3208 -9.9214 0.0190 -0.0313 6.3285 1.2035 8.0664 3.6784 0.1636 11.9829 -56.3874 0.1043 -2.0989 -0.7635 -0.0102 -8111.0150 -955.6310 -254.6979 0.2261 -0.2832 0.0073 10.9563 -0.0375 -4.0426 -1481.9688 -1638.7164 -226.8395 22.4036 -0.1408 0.1317 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411152 0.000000 2.455607 2.455663 0.000000 1.428036 5.681424 3.785174 0.000000 5.681924 1.428128 3.785310 6.855806 0.000000 1.301115 3.576909 1.515830 2.380833 4.787924 0.000000 3.577868 1.301103 1.515828 4.788642 2.380910 2.517444 0.000000 2.507192 6.516435 4.454053 1.423800 7.632687 2.992114 5.440836 0.000000 6.428657 2.435365 4.840781 7.551464 1.420510 5.732089 3.558780 8.475524 0.000000 2.435167 6.429254 4.840852 1.420453 7.553221 3.559000 5.734211 2.455226 8.025332 0.000000 6.518175 2.507065 4.454323 7.634646 1.423704 5.441675 2.992490 8.204112 2.455248 8.479577 0.000000 3.783673 7.828998 5.850191 2.456153 8.890930 4.367057 6.773923 1.411590 9.666575 2.827309 9.454807 0.000000 7.749570 3.735663 6.145510 8.812592 2.453594 7.002246 4.767871 9.680146 1.409729 9.266717 2.828375 10.829337 0.000000 3.735555 7.749766 6.145595 2.453623 8.813839 4.768062 7.004071 2.828359 9.265754 1.409777 9.684134 2.446544 10.451371 0.000000 7.830846 3.783656 5.850485 8.892972 2.456102 6.774624 4.367403 9.454483 2.827316 9.671132 1.411668 10.652904 2.446532 10.833806 0.000000 4.266908 8.375415 6.576895 2.840236 9.423401 5.099729 7.460487 2.452299 10.024525 2.451656 10.131822 1.414516 11.182980 1.416180 11.290827 0.000000 8.376344 4.266956 6.576986 9.423917 2.840190 7.459919 5.099788 10.129562 2.451659 10.027633 2.452327 11.288496 1.416220 11.185562 1.414462 11.776666 0.000000 2.570179 2.570186 1.101100 3.997740 3.997827 2.157906 2.157930 4.901775 4.842912 4.842366 4.901281 6.269819 6.222829 6.222432 6.269505 6.837016 6.837059 0.000000 3.109579 3.110511 1.113580 4.335818 4.336649 2.141818 2.141700 4.738948 5.538164 5.537146 4.739338 6.146110 6.777830 6.777008 6.146538 7.041610 7.042199 1.792201 0.000000 2.118687 4.011305 2.244131 2.659486 5.010658 1.113303 2.804070 2.811690 6.033468 3.912679 5.431733 4.099699 7.183096 4.911319 6.696946 4.993553 7.477677 3.133469 2.627003 0.000000 4.013656 2.118660 2.244086 5.013121 2.659491 2.805200 1.113305 5.431596 3.912161 6.038257 2.812454 6.697247 4.910872 7.187624 4.100313 7.480227 4.993572 3.133572 2.625694 2.632247 0.000000 2.757899 6.332684 4.150176 2.185985 7.435471 2.821125 5.148294 1.096706 8.426146 3.448271 7.852289 2.179919 9.611645 3.924526 9.124111 3.445939 9.931522 4.755460 4.201983 2.455202 5.041806 0.000000 6.139404 2.618780 4.830735 7.253371 2.167087 5.649743 3.785869 8.315324 1.094632 7.569665 3.438295 9.476864 2.189112 8.822953 3.921616 9.706313 3.451811 4.623960 5.651883 6.104868 4.347205 8.386146 0.000000 2.618625 6.141234 4.831058 2.167077 7.256891 3.786379 5.653085 3.438329 7.571943 1.094631 8.320893 3.921613 8.826478 2.189084 9.483272 3.451760 9.711786 4.623131 5.650774 4.348103 6.111283 4.340204 6.992717 0.000000 6.335395 2.757815 4.150801 7.438964 2.185990 5.150651 2.821980 7.854360 3.448342 8.431483 1.096692 9.126789 3.924528 9.617310 2.179901 9.935970 3.445892 4.754688 4.202287 5.044702 2.456948 7.370934 4.340223 8.392431 0.000000 4.675458 8.568685 6.536356 3.447650 9.593122 5.087065 7.436964 2.173825 10.448859 3.923122 10.032737 1.096009 11.575233 3.440574 11.214262 2.179308 11.933889 7.053027 6.695014 4.663386 7.247384 2.505648 10.337746 5.017280 9.617195 0.000000 8.435357 4.606012 6.999944 9.458766 3.444058 7.800685 5.688910 10.403799 2.171698 9.776787 3.924059 11.506104 1.095691 10.932774 3.440466 11.749672 2.181194 6.978390 7.701824 8.028754 5.890482 10.420789 2.521740 9.249979 5.020131 12.297057 0.000000 4.605898 8.436202 7.000159 3.444091 9.461074 5.689249 7.803248 3.924039 9.776981 2.171779 10.409026 3.440461 10.934245 1.095687 11.512129 2.181121 11.753933 6.977809 7.700943 5.891182 8.034474 5.020125 9.247355 2.521736 10.427500 4.347487 11.323022 0.000000 8.571216 4.675392 6.536751 9.596311 3.447588 7.438514 5.087553 10.033694 3.923127 10.454720 2.173884 11.215845 3.440571 11.581355 1.096009 11.938005 2.179264 7.052477 6.695247 7.248602 4.664345 9.615548 5.017279 10.345243 2.505585 11.694107 4.347511 12.304831 0.000000 5.362184 9.438103 7.663424 3.935677 10.452464 6.178003 8.520877 3.444365 11.026803 3.443942 11.140142 2.181313 12.152447 2.183428 12.267610 1.095444 12.738735 7.932234 8.109913 6.012159 8.495339 4.350194 10.704590 4.359798 10.944961 2.511924 12.694025 2.515265 12.896274 0.000000 9.439127 5.362230 7.663501 10.453102 3.935628 8.520333 6.178047 11.137796 3.443960 11.030254 3.444371 12.265192 2.183504 12.155387 2.181220 12.738871 1.095441 7.932275 8.110440 8.492767 6.012153 10.940263 4.359890 10.710552 4.350097 12.891888 2.515421 12.698827 2.511811 13.677650 0.000000 1.3599278 0.1318094 0.1284634 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7018 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.247159566588 -688.325011587698 -0.077852021110 -688.453556116335 -0.128544528637 -688.073731441286 0.379824675049 -688.455554358633 -0.381822917347 -688.500101177467 -0.044546818834 -688.500344395728 -0.000243218260 -688.500375072247 -0.000030676519 -688.500336892282 0.000038179965 -688.500334849527 0.000002042755 -688.500337475122 -0.000002625595 -688.500337539737 -0.000000064615 -688.500337551432 -0.000000011695 -688.500337558770 -0.000000007339 -688.500337559051 -0.000000000281 -688.500337559081 -0.000000000030 -688.500337559081 0.000000000000 -688.500337559 17 6.859119638023e+02 -3.586018747412e+03 1.218422789505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154539. IVT= 139788 IEndB= 139788 NGot= 2818572288 MDV= 2624357950 LenX= 2624357950 LenY= 2624318305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11174796e-02 1.00840961e-01 -1.33705222e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016926445 -0.008375161 0.000883195 -0.011000080 -0.005459556 0.001995901 -0.000663229 -0.001244021 0.000074047 -0.007030349 0.001445311 0.002724929 0.000853436 -0.002848912 0.005055732 0.004986745 -0.004673361 0.004387556 -0.007602679 -0.005484242 0.002505978 -0.009571719 -0.012779949 -0.004510572 -0.005959982 0.016545560 0.004906354 0.006694155 0.014435018 0.004979926 0.011593068 -0.012818980 -0.005324719 -0.006614628 -0.004054399 -0.002725151 -0.000526435 0.008520196 0.001522932 0.000443510 0.007939531 0.001454041 0.007185804 -0.004074184 -0.002972351 -0.012844219 0.008858241 -0.003981331 0.012937319 0.008554841 -0.004098427 0.000082893 -0.000499082 0.003936031 -0.000032086 -0.010153608 -0.005959286 -0.000272021 0.002087047 -0.002627196 0.000327021 0.002088018 -0.002580873 0.002105594 -0.005968248 0.000765703 -0.005710311 0.000126667 0.002924799 0.005714398 0.000183979 0.002917632 -0.002120628 -0.006008476 0.000789085 -0.005014529 -0.003318958 -0.002641104 -0.000634653 0.006542395 0.000742273 0.000700784 0.006408647 0.000749364 0.005070073 -0.003248140 -0.002650829 -0.005327334 0.003640367 -0.001623336 0.005303639 0.003633458 -0.001620304 0.016926445 0.006032911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.517243829555 -688.517342760728 -0.000098931173 -688.517341456333 0.000001304395 -688.517199354425 0.000142101908 -688.517199718729 -0.000000364304 -688.517199674388 0.000000044341 -688.517200151896 -0.000000477507 -688.517200158872 -0.000000006977 -688.517200159233 -0.000000000361 -688.517200159484 -0.000000000251 -688.517200159473 0.000000000011 -688.517200159 11 6.849333524119e+02 -3.534133903648e+03 1.193163139875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154539. IVT= 139788 IEndB= 139788 NGot= 2818572288 MDV= 2624357950 LenX= 2624357950 LenY= 2624318305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.009231 -14.009202 -9.956856 -9.956830 -9.942302 -9.942292 -9.915393 -9.911623 -9.911616 -9.911142 -9.911136 -9.909661 -9.909658 -9.908394 -9.908385 -9.906204 -9.906197 -0.866505 -0.861123 -0.774708 -0.771230 -0.715259 -0.680397 -0.678748 -0.676835 -0.655420 -0.583473 -0.559562 -0.549465 -0.545619 -0.511557 -0.509432 -0.485278 -0.468823 -0.438227 -0.433231 -0.417373 -0.413384 -0.400133 -0.399384 -0.383956 -0.383320 -0.377077 -0.377025 -0.355752 -0.334420 -0.333373 -0.320816 -0.319653 -0.310608 -0.308178 -0.291363 -0.286054 -0.238994 -0.232370 -0.229861 -0.229463 -0.201378 -0.192681 -0.081353 -0.068395 -0.040765 -0.040715 -0.016938 -0.010578 0.090499 0.097133 0.098664 0.099871 0.101581 0.109561 0.115672 0.129662 0.130045 0.132330 0.139905 0.140161 0.151722 0.154011 0.157858 0.159416 0.176384 0.183359 0.195888 0.196186 0.215061 0.216430 0.232258 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31.545713 22.045719 22.045745 15.954977 15.957102 15.955991 15.955991 15.954919 15.955881 15.955916 15.955184 15.955185 15.956176 15.956193 15.956315 15.956315 15.954853 15.954857 1.907126 1.940832 1.522568 1.548987 1.542255 1.644166 1.608357 1.669514 1.694093 1.656076 1.529031 1.466287 1.539897 1.481506 1.233693 1.161547 1.149071 1.323406 1.295694 1.241251 1.389848 1.294019 1.243915 1.349218 1.308533 1.184377 1.188261 1.144772 1.137169 1.123551 1.399851 1.417482 1.319039 1.350060 1.261205 1.424089 1.423126 1.446101 1.135986 1.187724 1.533468 1.622207 1.563921 1.613903 1.372536 1.374361 1.617510 1.678362 1.250799 1.281658 1.248854 1.629049 1.703612 1.291304 1.120278 1.187018 1.129782 1.239366 1.150688 1.208530 1.220189 1.558767 1.265179 1.318363 1.267819 1.182127 2.003950 1.268115 0.895502 0.911974 1.425527 1.366274 1.271628 1.204193 1.299386 1.275813 1.421214 1.764415 1.356809 1.514208 1.322167 1.164978 1.369865 1.324208 1.286064 1.606956 2.096955 1.877843 1.835156 1.391899 1.648278 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00923 -14.00920 -9.95686 -9.95683 -9.94230 -9.94229 -9.91539 -9.91162 -9.91162 -9.91114 -9.91114 -9.90966 -9.90966 -9.90839 -9.90839 -9.90620 -9.90620 -0.86651 -0.86112 -0.77471 -0.77123 -0.71526 -0.68040 -0.67875 -0.67684 -0.65542 -0.58347 -0.55956 -0.54946 -0.54562 -0.51156 -0.50943 -0.48528 -0.46882 -0.43823 -0.43323 -0.41737 -0.41338 -0.40013 -0.39938 -0.38396 -0.38332 -0.37708 -0.37702 -0.35575 -0.33442 -0.33337 -0.32082 -0.31965 -0.31061 -0.30818 -0.29136 -0.28605 -0.23899 -0.23237 -0.22986 -0.22946 -0.20138 -0.19268 -0.08135 -0.06840 -0.04076 -0.04071 -0.01694 -0.01058 0.09050 0.09713 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15974 0.83035 0.88418 0.75075 0.92007 0.85143 1.15553 0.00649 0.19495 0.29658 1.15974 0.83035 0.88418 0.75083 0.92042 0.85145 1.15509 0.00642 0.19549 0.29616 1.17422 0.81414 0.72795 0.67217 0.85928 0.90487 0.93842 0.05839 0.16174 0.17324 1.17441 0.81408 0.76819 0.36830 0.84480 0.88435 0.84389 0.00958 -0.02353 0.06584 1.17441 0.81408 0.76819 0.36837 0.84487 0.88485 0.84330 0.00845 -0.02425 0.06749 1.17451 0.81415 0.77438 0.48976 0.86650 0.74652 0.92949 0.03082 0.17264 0.21310 1.17451 0.81415 0.77438 0.48974 0.86700 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0.51579 0.25508 0.51577 0.25867 0.51566 0.25502 0.51566 0.25502 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050057 -0.050133 -0.484428 0.250081 0.250258 -0.211877 -0.211975 -0.350161 -0.365643 -0.365632 -0.350333 -0.215795 -0.201092 -0.201100 -0.215744 -0.247485 -0.247496 0.276079 0.217455 0.212420 0.212400 0.237626 0.253470 0.253482 0.237660 0.225560 0.229130 0.229134 0.225560 0.229318 0.229318 0.00000 2.61871802e-03 -2.78893972e-01 -1.14127120e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0067 -0.7089 -2.9008 2.9862 -89.4213 -91.1237 -101.0804 -0.0461 0.0332 8.1589 4.4538 2.7514 -7.2052 -0.0461 0.0332 8.1589 0.8224 -16.9509 7.4245 0.0046 49.9054 -62.9430 -0.4266 -7.8360 10.9611 0.1925 -9270.2495 -721.1295 -511.8279 4.0525 -9.5266 6.2617 -4.3831 -10.4955 -11.0676 -1651.2525 -1723.2728 -197.0831 114.5736 -3.7970 2.6094 0 -688.5172002 7.506E-9 1.641E-5 3.3112858,2.0456214,-5.3569072,-0.0342789,0.0247153,6.065953 C01 [X(C15H14N2)] 0.0026187 -0.278894 -1.1412712 @ 0.000007815 -0.000025154 -0.000001737 0.000013210 0.000029762 -0.000015838 0.000024939 0.000011158 -0.000017105 -0.000018382 0.000007259 -0.000024129 -0.000034627 0.000000951 0.000042051 -0.000000145 -0.000009482 0.000008380 0.000012306 -0.000021147 0.000006013 0.000045755 0.000007035 0.000027049 -0.000031173 -0.000054484 0.000005474 -0.000010081 0.000002043 0.000003109 0.000033283 0.000009757 -0.000025668 -0.000038841 0.000022820 -0.000010141 0.000005227 0.000017598 0.000009949 0.000014645 0.000000828 0.000032590 -0.000003450 -0.000010463 -0.000002296 0.000000150 -0.000019169 -0.000015449 0.000001181 0.000000147 -0.000002793 -0.000004864 -0.000015148 -0.000015052 -0.000009935 -0.000013721 -0.000014504 -0.000001793 0.000002064 -0.000007969 0.000000929 0.000019319 -0.000010347 -0.000007555 0.000007219 -0.000016260 0.000007586 0.000000708 0.000007953 -0.000001595 -0.000008182 0.000010968 -0.000010428 0.000002810 -0.000010009 0.000001519 0.000009932 -0.000002901 0.000007020 -0.000008252 0.000008460 0.000000576 -0.000004393 0.000012030 -0.000006446 0.000013085 -0.000006777 -0.000000149 0.000008897 0.000008193 0.000003324 0.000016203 0.000016755 208.17389999999995 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000111090 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27494.inp" -scrdir="/scratch/" chk=000111090-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000111090 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000142 0.000043 0.077111 0.031091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241946e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.5201971748 198 464 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411151 0.000000 2.455606 2.455663 0.000000 1.428036 5.681424 3.785173 0.000000 5.681923 1.428128 3.785310 6.855806 0.000000 1.301115 3.576908 1.515830 2.380833 4.787923 0.000000 3.577867 1.301103 1.515828 4.788642 2.380910 2.517443 0.000000 2.507192 6.516435 4.454053 1.423801 7.632687 2.992115 5.440836 0.000000 6.428658 2.435365 4.840781 7.551465 1.420510 5.732089 3.558780 8.475524 0.000000 2.435167 6.429254 4.840851 1.420452 7.553220 3.559001 5.734211 2.455227 8.025332 0.000000 6.518175 2.507065 4.454323 7.634646 1.423704 5.441674 2.992490 8.204112 2.455248 8.479577 0.000000 3.783673 7.828997 5.850190 2.456153 8.890930 4.367057 6.773923 1.411590 9.666576 2.827309 9.454807 0.000000 7.749570 3.735663 6.145510 8.812592 2.453595 7.002246 4.767871 9.680146 1.409729 9.266716 2.828375 10.829337 0.000000 3.735555 7.749765 6.145595 2.453623 8.813838 4.768062 7.004071 2.828359 9.265754 1.409776 9.684133 2.446544 10.451370 0.000000 7.830846 3.783656 5.850485 8.892972 2.456103 6.774624 4.367403 9.454483 2.827315 9.671132 1.411668 10.652904 2.446532 10.833806 0.000000 4.266908 8.375415 6.576895 2.840236 9.423401 5.099730 7.460487 2.452300 10.024525 2.451656 10.131822 1.414517 11.182980 1.416180 11.290828 0.000000 8.376345 4.266957 6.576987 9.423918 2.840191 7.459919 5.099789 10.129562 2.451659 10.027633 2.452327 11.288497 1.416220 11.185562 1.414463 11.776667 0.000000 2.570179 2.570186 1.101100 3.997740 3.997826 2.157906 2.157930 4.901776 4.842913 4.842366 4.901281 6.269819 6.222829 6.222432 6.269505 6.837016 6.837060 0.000000 3.109579 3.110511 1.113579 4.335818 4.336648 2.141818 2.141699 4.738948 5.538164 5.537146 4.739337 6.146110 6.777830 6.777008 6.146538 7.041610 7.042199 1.792201 0.000000 2.118688 4.011305 2.244132 2.659487 5.010657 1.113303 2.804070 2.811690 6.033468 3.912679 5.431733 4.099699 7.183096 4.911319 6.696946 4.993553 7.477678 3.133470 2.627003 0.000000 4.013655 2.118660 2.244086 5.013120 2.659491 2.805199 1.113305 5.431596 3.912161 6.038257 2.812454 6.697247 4.910872 7.187624 4.100314 7.480227 4.993573 3.133572 2.625694 2.632247 0.000000 2.757899 6.332684 4.150176 2.185985 7.435471 2.821126 5.148294 1.096706 8.426147 3.448272 7.852289 2.179919 9.611646 3.924526 9.124111 3.445940 9.931523 4.755460 4.201984 2.455202 5.041806 0.000000 6.139404 2.618780 4.830735 7.253371 2.167088 5.649743 3.785869 8.315325 1.094632 7.569665 3.438295 9.476864 2.189112 8.822952 3.921616 9.706314 3.451812 4.623960 5.651882 6.104868 4.347205 8.386147 0.000000 2.618625 6.141234 4.831058 2.167077 7.256890 3.786379 5.653085 3.438330 7.571944 1.094631 8.320892 3.921613 8.826477 2.189083 9.483272 3.451760 9.711786 4.623131 5.650773 4.348104 6.111283 4.340205 6.992716 0.000000 6.335395 2.757816 4.150802 7.438964 2.185990 5.150650 2.821981 7.854361 3.448341 8.431483 1.096692 9.126789 3.924527 9.617310 2.179901 9.935970 3.445893 4.754689 4.202286 5.044701 2.456949 7.370934 4.340223 8.392431 0.000000 4.675458 8.568685 6.536356 3.447651 9.593122 5.087065 7.436964 2.173825 10.448859 3.923122 10.032737 1.096009 11.575233 3.440574 11.214263 2.179308 11.933890 7.053027 6.695014 4.663386 7.247384 2.505648 10.337746 5.017280 9.617195 0.000000 8.435357 4.606012 6.999944 9.458766 3.444059 7.800685 5.688910 10.403800 2.171698 9.776787 3.924059 11.506104 1.095691 10.932773 3.440465 11.749672 2.181194 6.978390 7.701823 8.028754 5.890482 10.420790 2.521740 9.249979 5.020131 12.297057 0.000000 4.605897 8.436202 7.000159 3.444090 9.461073 5.689249 7.803247 3.924038 9.776981 2.171779 10.409025 3.440460 10.934245 1.095687 11.512128 2.181121 11.753933 6.977809 7.700943 5.891182 8.034473 5.020124 9.247354 2.521736 10.427500 4.347486 11.323022 0.000000 8.571216 4.675392 6.536752 9.596311 3.447589 7.438513 5.087553 10.033694 3.923126 10.454719 2.173885 11.215845 3.440571 11.581355 1.096009 11.938006 2.179263 7.052478 6.695247 7.248601 4.664345 9.615548 5.017279 10.345242 2.505585 11.694107 4.347510 12.304831 0.000000 5.362184 9.438103 7.663424 3.935677 10.452464 6.178004 8.520877 3.444366 11.026804 3.443942 11.140142 2.181313 12.152447 2.183429 12.267611 1.095444 12.738736 7.932234 8.109913 6.012160 8.495339 4.350194 10.704590 4.359798 10.944962 2.511924 12.694025 2.515265 12.896274 0.000000 9.439127 5.362231 7.663502 10.453102 3.935629 8.520333 6.178048 11.137796 3.443959 11.030254 3.444372 12.265192 2.183504 12.155386 2.181220 12.738871 1.095440 7.932276 8.110440 8.492767 6.012153 10.940263 4.359890 10.710552 4.350097 12.891888 2.515421 12.698826 2.511811 13.677650 0.000000 C15H14N2 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,12,14,13,15,3,8,10,9,11,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3599278 0.1318094 0.1284634 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7018 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.284964869170 -688.367541132108 -0.082576262938 -688.459824732435 -0.092283600327 -688.031633294950 0.428191437485 -688.469255752684 -0.437622457734 -688.516682335990 -0.047426583306 -688.516948475184 -0.000266139194 -688.516970399753 -0.000021924568 -688.516976130420 -0.000005730668 -688.517117300505 -0.000141170085 -688.517117488064 -0.000000187559 -688.517117439633 0.000000048431 -688.517117612062 -0.000000172429 -688.517117621772 -0.000000009710 -688.517117621978 -0.000000000207 -688.517117622018 -0.000000000040 -688.517117622019 -0.000000000001 -688.517117622 17 6.849338453474e+02 -3.534134664092e+03 1.193163503947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024037. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 6.01D+02 1.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.06D+02 1.92D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 4.21D-01 9.28D-02. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 1.33D-04 9.80D-04. 63 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 2.75D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 3.84D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 8.60D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.804 0.085 161.302 -0.022 -19.529 116.815 460.013 0.240 338.751 -0.067 -64.008 224.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.200S Wed Aug 9 17:16:16 2017 -14.00923 -14.00920 -9.95685 -9.95683 -9.94230 -9.94229 -9.91539 -9.91161 -9.91161 -9.91113 -9.91113 -9.90965 -9.90965 -9.90839 -9.90838 -9.90620 -9.90619 -0.86650 -0.86112 -0.77469 -0.77121 -0.71526 -0.68040 -0.67875 -0.67684 -0.65542 -0.58347 -0.55956 -0.54946 -0.54562 -0.51155 -0.50943 -0.48526 -0.46881 -0.43822 -0.43323 -0.41737 -0.41338 -0.40013 -0.39938 -0.38396 -0.38332 -0.37708 -0.37703 -0.35575 -0.33442 -0.33337 -0.32081 -0.31965 -0.31061 -0.30818 -0.29136 -0.28605 -0.23899 -0.23237 -0.22986 -0.22946 -0.20138 -0.19268 -0.08135 -0.06839 -0.04077 -0.04072 -0.01693 -0.01058 0.09051 0.09714 0.09868 0.09988 0.10158 0.10957 0.11567 0.12967 0.13005 0.13232 0.13990 0.14016 0.15172 0.15401 0.15786 0.15942 0.17639 0.18337 0.19589 0.19618 0.21508 0.21644 0.23227 0.23960 0.25359 0.25689 0.26363 0.27180 0.27347 0.27494 0.28891 0.29387 0.29707 0.32106 0.33051 0.33133 0.33435 0.33678 0.34770 0.35051 0.35109 0.35735 0.36022 0.36533 0.37532 0.38172 0.38240 0.38810 0.39102 0.39539 0.40017 0.40025 0.40123 0.40845 0.42079 0.42629 0.43811 0.44346 0.44358 0.45540 0.45670 0.46863 0.47569 0.49169 0.51252 0.51525 0.54075 0.56238 0.58461 0.58757 0.59255 0.59655 0.59996 0.61908 0.62160 0.62522 0.63852 0.64419 0.65172 0.65333 0.67640 0.68908 0.73432 0.76769 0.77889 0.81432 0.81864 0.88807 0.90016 0.90220 0.91764 0.92396 0.94588 0.94703 0.95506 0.97414 0.98138 0.99498 1.03453 1.03690 1.06768 1.10793 1.11222 1.15552 1.15566 1.22252 1.22280 1.24599 1.24952 1.28773 1.30192 1.30594 1.41798 1.46771 1.48003 1.49532 22.28689 22.30102 22.42887 22.53226 22.53425 22.54564 22.55201 22.55203 22.62642 22.63055 22.63903 22.66509 22.66703 22.76519 22.76567 31.52084 31.54572 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.050063 -0.050141 -0.484425 0.250028 0.250204 -0.211820 -0.211923 -0.350082 -0.365657 -0.365647 -0.350255 -0.215854 -0.201075 -0.201082 -0.215801 -0.247455 -0.247465 0.276073 0.217444 0.212402 0.212384 0.237626 0.253476 0.253487 0.237660 0.225569 0.229124 0.229126 0.225569 0.229287 0.229287 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 N N C C C C C C C C C C C C C C C -0.050063 -0.050141 0.009093 0.250028 0.250204 0.000581 0.000461 -0.112457 -0.112181 -0.112160 -0.112595 0.009715 0.028048 0.028045 0.009768 -0.018169 -0.018178 0.00000 -3.99789721e-04 -5.59262672e-01 1.03318415e+00 2.90803611e+02 8.46320638e-02 1.61302071e+02 -2.15648697e-02 -1.95285457e+01 1.16815219e+02 -7.2774 -3.9407 -2.1259 -0.0004 -0.0003 0.0003 13.8637 21.4569 31.9531 1 2 3 4 5 6 7 8 9 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