Gaussian 09 GINC-KIMIK2025 CBGUSER 000129775 EM64L-G09RevD.01 5-Jul-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 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20731.inp" -scrdir="/scratch/" chk=000129775.chk nprocshared=4 mem=7GB #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 000129775 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 5 10 9 19 10 7 8 11 6 8 9 13 10 12 20 16 14 21 15 22 17 23 15 24 26 18 25 18 27 28 29 30 31 1.4162 1.3667 1.3637 1.4255 1.2242 1.3978 1.4556 1.4 1.4752 1.3397 1.3991 1.3989 1.481 1.3998 1.0846 1.395 1.3956 1.0875 1.395 1.0866 1.395 1.0876 1.3935 1.0861 1.0862 1.3949 1.0867 1.3949 1.0861 1.086 1.0937 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 9 7 7 8 1 1 6 5 5 9 4 4 10 4 4 5 2 2 6 1 1 3 4 4 14 7 7 15 6 6 17 11 11 15 12 12 14 9 9 18 13 13 18 16 16 17 2 2 2 29 29 30 1 2 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 18 18 18 19 19 19 19 19 19 10 19 8 11 11 6 8 8 9 13 13 10 12 12 5 20 20 6 16 16 3 7 7 14 21 21 15 22 22 17 23 23 15 24 24 14 26 26 18 25 25 18 27 27 17 28 28 29 30 31 30 31 31 122.705 116.9807 119.788 119.4822 120.7298 114.4111 122.16 123.4225 121.3377 119.2504 119.4119 120.283 120.2507 119.4662 118.6804 119.2179 122.1016 120.901 118.809 120.29 121.9825 116.3811 121.6363 120.2418 120.774 118.9842 119.8754 121.3165 118.8081 120.2964 120.7025 119.0011 120.0645 119.953 119.9825 120.0853 119.9555 119.9591 120.0061 120.4296 119.5644 120.0053 120.0074 119.9873 119.9904 120.0062 120.0034 111.5569 110.0717 108.211 109.8005 108.5697 108.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 5 5 19 19 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 1 1 8 8 1 1 6 6 5 5 13 13 5 5 9 9 4 4 12 12 4 4 10 10 2 2 6 6 4 4 21 21 7 7 22 22 6 6 23 23 11 11 24 24 9 9 25 25 13 13 27 27 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 10 10 9 9 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 8 3 7 6 16 29 30 31 10 12 10 12 5 20 5 20 14 21 14 21 9 13 9 13 4 20 4 20 2 16 2 16 17 23 17 23 1 3 1 3 15 22 15 22 18 25 18 25 15 24 15 24 14 26 14 26 18 27 18 27 12 26 12 26 17 28 17 28 16 28 16 28 179.6517 0.5421 179.9264 -0.1677 -89.992 89.9883 53.4305 -68.7187 172.7997 0.0406 179.966 -179.9006 0.0248 0.308 -179.8306 -179.7516 0.1098 -0.009 179.9766 -179.9496 0.0361 90.9197 -89.1096 -89.9835 89.9872 -0.5928 179.5499 -179.6213 0.5214 -0.0374 179.9826 179.992 0.012 -179.9875 0.0653 -0.0162 -179.9635 -0.1065 179.7997 179.9675 -0.1262 -0.0181 -179.9975 179.9079 -0.0715 -179.9841 0.0594 -0.0037 -179.9602 -0.0135 179.997 -179.9994 0.0111 -0.0045 -179.9926 179.9753 -0.0127 0.0122 -179.9845 179.9604 -0.0364 0.0203 -179.9917 -179.9902 -0.0022 -0.0004 -179.9928 179.9565 -0.0359 -0.0038 179.9885 179.9929 -0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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= 9591 NPrTT= 49890 LenC2= 8567 LenP2D= 28267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.31D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00747 0.01457 0.01639 0.01665 0.01823 0.01856 0.01918 0.02072 0.02108 0.02116 0.02119 0.02123 0.02126 0.02143 0.02156 0.02157 0.02158 0.02159 0.02165 0.02166 0.02205 0.02373 0.02506 0.02733 0.05147 0.10138 0.10769 0.12618 0.14370 0.15791 0.15993 0.15999 0.16000 0.16001 0.16002 0.16017 0.16053 0.16072 0.16291 0.17874 0.21466 0.21966 0.22123 0.22538 0.22760 0.23976 0.24613 0.24691 0.24892 0.25032 0.25128 0.25931 0.30103 0.31533 0.33682 0.34425 0.34451 0.34835 0.35103 0.35120 0.35210 0.35227 0.35265 0.35269 0.35273 0.35400 0.35446 0.36642 0.36889 0.40166 0.41627 0.41946 0.42290 0.43294 0.44987 0.45841 0.45989 0.46105 0.46371 0.46509 0.46930 0.48731 0.49233 0.54080 0.55923 0.88947 RFO step: Lambda=-1.63648479D-07. 1 2 3 0.00086582 0.00000115 0.00000000 0.00000044 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65924 2.73217 2.65878 2.79301 2.35705 2.71097 2.73688 2.69378 2.79206 2.59858 2.69598 2.68678 2.78327 2.68343 2.06498 2.67269 2.65442 2.07101 2.65485 2.06883 2.66360 2.07051 2.68853 2.07038 2.06883 2.66646 2.06997 2.67462 2.06895 2.07026 2.08684 2.09315 2.07914 2.14120 2.03160 2.07946 2.06791 2.13577 1.97365 2.10788 2.20075 2.12326 2.09099 2.06885 2.10685 2.10314 2.07319 2.10815 2.09699 2.07749 2.08078 2.09734 2.09989 2.03644 2.02171 2.22493 2.10382 2.08014 2.09922 2.09627 2.06591 2.12101 2.11352 2.07555 2.09342 2.10463 2.09041 2.08814 2.09059 2.09860 2.09400 2.09927 2.07484 2.10824 2.08992 2.09396 2.09920 2.09438 2.09131 2.09741 1.91205 1.94136 1.84021 1.92948 1.92139 1.91749 -3.13939 0.04520 3.10310 -0.05275 -1.95654 1.29381 1.22247 -0.91594 -2.99362 0.00552 -3.13411 3.13764 -0.00199 -0.01566 3.08959 3.13579 -0.04214 0.00336 -3.13740 3.13515 -0.00560 0.78622 -2.34138 -2.40110 0.75449 -0.00896 -3.11461 -3.10159 0.07594 0.15768 -3.09283 -2.99774 0.03493 3.10494 0.00351 -0.02309 -3.12452 0.02694 -3.13070 -3.11658 0.00897 -0.00074 3.14043 -3.14041 0.00076 3.01107 -0.08715 -0.02057 -3.11878 -0.00202 3.14109 3.13873 -0.00136 0.00214 -3.14127 -3.13902 0.00076 -0.00336 -3.12989 3.09766 -0.02887 -0.00078 -3.14056 3.13931 -0.00048 -0.00645 -3.13324 3.09093 -0.03586 0.01838 -3.13807 -3.13832 -0.01158 -0.00009 0.00014 -0.00009 -0.00009 -0.00010 0.00002 0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00009 0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00007 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00001 -0.00014 -0.00001 -0.00013 -0.00008 0.00011 -0.00001 0.00003 -0.00002 -0.00008 0.00002 0.00015 -0.00003 -0.00002 0.00001 0.00005 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00005 0.00000 -0.00002 0.00007 0.00000 0.00006 -0.00006 0.00000 0.00011 -0.00010 -0.00012 0.00007 0.00005 0.00003 -0.00001 -0.00002 -0.00008 -0.00009 0.00017 -0.00032 0.00032 0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00007 -0.00004 -0.00002 0.00016 -0.00013 -0.00005 0.00006 -0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00018 -0.00014 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00014 0.00009 -0.00001 0.00007 -0.00002 0.00001 0.00020 0.00014 -0.00039 -0.00013 -0.00137 -0.00149 0.00116 0.00111 0.00106 0.00009 0.00009 0.00003 0.00004 -0.00009 -0.00014 -0.00003 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00023 0.00004 -0.00016 0.00011 -0.00002 0.00003 -0.00010 -0.00004 0.00018 0.00032 -0.00009 0.00005 -0.00027 -0.00017 0.00000 0.00010 0.00002 0.00031 0.00001 0.00031 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00009 -0.00008 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00012 -0.00010 0.00002 0.00004 0.00000 0.00002 0.00006 0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00014 0.00035 -0.00005 -0.00010 -0.00004 0.00007 -0.00003 0.00001 0.00017 -0.00001 0.00004 -0.00011 -0.00015 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00019 0.00005 -0.00007 0.00003 0.00001 0.00003 -0.00004 -0.00022 0.00014 0.00008 0.00004 0.00003 -0.00007 -0.00004 0.00005 -0.00001 -0.00016 0.00018 -0.00002 -0.00010 -0.00011 0.00022 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00010 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00007 0.00005 0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00001 0.00006 0.00010 -0.00021 0.00007 -0.00001 0.00008 0.00011 -0.00014 -0.00014 -0.00081 -0.00091 0.00013 0.00035 0.00028 -0.00010 -0.00005 -0.00008 -0.00003 0.00005 0.00017 0.00003 0.00015 -0.00001 0.00004 0.00002 0.00006 0.00068 0.00069 0.00065 0.00066 -0.00006 -0.00018 -0.00003 -0.00015 0.00008 0.00019 0.00007 0.00018 -0.00011 -0.00022 -0.00010 -0.00020 0.00014 0.00013 0.00009 0.00008 0.00002 0.00000 0.00007 0.00005 -0.00003 -0.00005 -0.00012 -0.00014 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00004 0.00003 0.00006 0.00013 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00009 -0.00001 0.00011 0.00010 -0.00001 0.00003 -0.00008 -0.00023 0.00034 -0.00019 -0.00010 -0.00017 -0.00001 0.00008 0.00000 0.00020 -0.00003 -0.00004 -0.00009 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00000 0.00006 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00026 0.00004 -0.00001 -0.00003 0.00001 0.00014 -0.00014 -0.00034 0.00021 0.00013 0.00007 0.00002 -0.00009 -0.00012 -0.00004 0.00016 -0.00048 0.00050 0.00000 -0.00004 -0.00015 0.00019 0.00001 0.00002 -0.00003 -0.00001 0.00016 -0.00015 -0.00010 0.00002 0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00006 -0.00011 0.00023 -0.00012 0.00000 0.00002 -0.00001 0.00008 -0.00006 -0.00002 -0.00014 0.00015 0.00010 -0.00014 0.00005 -0.00001 0.00028 0.00025 -0.00054 -0.00028 -0.00218 -0.00240 0.00129 0.00147 0.00134 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00007 0.00000 0.00003 -0.00004 -0.00001 0.00045 0.00073 0.00049 0.00078 -0.00008 -0.00015 -0.00013 -0.00019 0.00027 0.00051 -0.00001 0.00023 -0.00038 -0.00038 -0.00010 -0.00010 0.00016 0.00045 0.00010 0.00039 -0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00004 -0.00020 -0.00014 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00003 -0.00006 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00011 -0.00001 0.00006 0.00009 0.00002 0.00000 -0.00008 2.65901 2.73251 2.65859 2.79290 2.35688 2.71096 2.73696 2.69378 2.79226 2.59855 2.69594 2.68670 2.78327 2.68341 2.06496 2.67273 2.65447 2.07101 2.65491 2.06883 2.66364 2.07051 2.68852 2.07039 2.06885 2.66648 2.06998 2.67466 2.06896 2.07027 2.08689 2.09313 2.07915 2.14121 2.03186 2.07950 2.06791 2.13574 1.97366 2.10802 2.20061 2.12292 2.09119 2.06899 2.10692 2.10316 2.07310 2.10803 2.09695 2.07765 2.08031 2.09784 2.09989 2.03640 2.02156 2.22512 2.10383 2.08016 2.09920 2.09626 2.06607 2.12085 2.11342 2.07557 2.09350 2.10462 2.09040 2.08817 2.09059 2.09854 2.09405 2.09916 2.07507 2.10812 2.08992 2.09398 2.09919 2.09446 2.09125 2.09739 1.91191 1.94151 1.84031 1.92934 1.92144 1.91748 -3.13911 0.04545 3.10257 -0.05302 -1.95872 1.29142 1.22376 -0.91448 -2.99228 0.00551 -3.13406 3.13760 -0.00198 -0.01570 3.08963 3.13579 -0.04207 0.00335 -3.13737 3.13511 -0.00561 0.78666 -2.34064 -2.40061 0.75527 -0.00904 -3.11476 -3.10172 0.07575 0.15795 -3.09232 -2.99775 0.03516 3.10456 0.00313 -0.02319 -3.12462 0.02710 -3.13025 -3.11648 0.00936 -0.00077 3.14041 -3.14038 0.00080 3.01105 -0.08710 -0.02077 -3.11893 -0.00200 3.14109 3.13871 -0.00139 0.00217 -3.14127 -3.13899 0.00075 -0.00342 -3.12986 3.09760 -0.02883 -0.00080 -3.14056 3.13929 -0.00046 -0.00641 -3.13312 3.09091 -0.03580 0.01847 -3.13805 -3.13833 -0.01166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000025 0.003458 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.723277e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 5 10 9 19 10 7 8 11 6 8 9 13 10 12 20 16 14 21 15 22 17 23 15 24 26 18 25 18 27 28 29 30 31 1.4072 1.4458 1.407 1.478 1.2473 1.4346 1.4483 1.4255 1.4775 1.3751 1.4267 1.4218 1.4728 1.42 1.0927 1.4143 1.4047 1.0959 1.4049 1.0948 1.4095 1.0957 1.4227 1.0956 1.0948 1.411 1.0954 1.4153 1.0948 1.0955 1.1043 1.1076 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 9 7 7 8 1 1 6 5 5 9 4 4 10 4 4 5 2 2 6 1 1 3 4 4 14 7 7 15 6 6 17 11 11 15 12 12 14 9 9 18 13 13 18 16 16 17 2 2 2 29 29 30 1 2 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 18 18 18 19 19 19 19 19 19 10 19 8 11 11 6 8 8 9 13 13 10 12 12 5 20 20 6 16 16 3 7 7 14 21 21 15 22 22 17 23 23 15 24 24 14 26 26 18 25 25 18 27 27 17 28 28 29 30 31 30 31 31 122.6819 116.4023 119.1441 118.4828 122.3708 113.0819 120.7724 126.0939 121.654 119.8046 118.5367 120.7136 120.5012 118.7851 120.7879 120.1485 119.0314 119.2201 120.1685 120.315 116.6793 115.8357 127.4791 120.5399 119.1834 120.2766 120.1072 118.3681 121.5247 121.0958 118.9202 119.944 120.5865 119.7716 119.6418 119.7821 120.2408 119.9771 120.2793 118.8798 120.7935 119.7439 119.9752 120.2753 119.999 119.8231 120.1725 109.5523 111.2316 105.4364 110.551 110.0873 109.8639 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 5 5 19 19 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 1 1 8 8 1 1 6 6 5 5 13 13 5 5 9 9 4 4 12 12 4 4 10 10 2 2 6 6 4 4 21 21 7 7 22 22 6 6 23 23 11 11 24 24 9 9 25 25 13 13 27 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 10 10 9 9 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 8 3 7 6 16 29 30 31 10 12 10 12 5 20 5 20 14 21 14 21 9 13 9 13 4 20 4 20 2 16 2 16 17 23 17 23 1 3 1 3 15 22 15 22 18 25 18 25 15 24 15 24 14 26 14 26 18 27 18 27 12 26 12 26 17 28 17 28 16 28 16 -179.8737 2.59 177.7946 -3.0222 -112.1012 74.1301 70.0425 -52.4797 -171.5216 0.3165 -179.5712 179.7737 -0.114 -0.8975 177.0205 179.6674 -2.4146 0.1922 -179.7596 179.6309 -0.3209 45.0469 -134.151 -137.5729 43.2293 -0.5131 -178.4541 -177.708 4.351 9.0346 -177.2061 -171.7578 2.0016 177.8998 0.2012 -1.3229 -179.0215 1.5437 -179.3759 -178.5667 0.5137 -0.0425 179.9335 -179.9324 0.0437 172.5214 -4.9932 -1.1785 -178.6932 -0.1155 179.9709 179.8358 -0.0777 0.1227 -179.9813 -179.8525 0.0434 -0.1923 -179.3294 177.4829 -1.6542 -0.0447 -179.9409 179.869 -0.0272 -0.3695 -179.5213 177.097 -2.0548 1.053 -179.7982 -179.8125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487668 0.000000 2.266869 5.363706 0.000000 2.793224 4.573119 3.613429 0.000000 1.416169 2.868078 3.564085 2.405283 0.000000 2.430735 2.403541 4.695394 3.797166 1.475183 0.000000 2.420763 4.985391 2.365165 1.397775 2.793219 4.263899 0.000000 2.412506 3.512048 4.091807 1.455588 1.339726 2.479556 2.468612 0.000000 3.303631 1.363744 5.458933 4.661240 2.506083 1.399096 5.136718 3.365356 0.000000 1.366686 4.517924 1.224163 2.497017 2.442309 3.722607 1.481038 2.867789 4.566801 0.000000 4.193161 5.588241 4.779765 1.399965 3.684638 4.960505 2.416569 2.482176 5.751970 3.777236 0.000000 3.698576 6.248697 2.817227 2.425788 4.192960 5.663247 1.399756 3.754933 6.505955 2.488441 2.791966 0.000000 3.260882 3.670218 5.406406 4.622001 2.479885 1.398912 5.089175 3.336178 2.415934 4.517406 5.716031 6.455631 0.000000 5.037091 6.736076 5.017391 2.423946 4.829220 6.200937 2.790784 3.760239 6.998200 4.271773 1.395566 2.415955 6.956682 0.000000 4.839538 7.019377 4.210751 2.798789 5.031605 6.494147 2.418780 4.254351 7.320028 3.770331 2.416223 1.394964 7.272183 1.393542 0.000000 4.536114 2.374719 6.678797 5.988382 3.782894 2.423276 6.493852 4.627431 1.394987 5.855775 7.034518 7.873994 2.789715 8.321680 8.688559 0.000000 4.505051 4.153294 6.635896 5.957904 3.765593 2.423183 6.456304 4.606277 2.789750 5.817311 7.005186 7.832456 1.394975 8.286813 8.648292 2.415892 0.000000 5.026724 3.651708 7.192006 6.538081 4.273258 2.798235 7.058343 5.134210 2.416183 6.386221 7.581512 8.456416 2.416142 8.893810 9.278872 1.394896 1.394871 0.000000 3.520863 1.425523 4.957222 5.097110 3.473297 3.240693 5.134597 4.309298 2.378215 4.397941 6.220814 6.277376 4.472587 7.190021 7.214130 3.210029 4.965077 4.450056 0.000000 3.407766 3.688694 5.176409 2.199178 2.125002 2.746502 3.441455 1.084609 3.470752 3.952386 2.712570 4.620886 3.454091 4.103217 4.880505 4.569455 4.556856 5.023963 4.755112 0.000000 4.844801 5.710793 5.742414 2.168060 4.047980 5.111154 3.408777 2.718700 5.825682 4.661990 1.087495 3.879317 5.798037 2.145013 3.394409 7.008269 6.985344 7.519653 6.547028 2.495866 0.000000 4.067949 6.822340 2.543528 3.418083 4.850348 6.279184 2.172803 4.639033 7.099768 2.717175 3.878364 1.086588 7.046824 3.392048 2.141825 8.450625 8.406175 9.030109 6.644518 5.579407 4.965588 0.000000 3.329451 4.563974 5.255537 4.482737 2.698082 2.166435 4.894696 3.384981 3.408187 4.400747 5.525518 6.180475 1.087590 6.687491 6.967503 3.877185 2.144744 3.394899 5.301982 3.572895 5.654610 6.755528 0.000000 6.097037 7.587066 6.083374 3.407296 5.793637 7.109352 3.876885 4.634166 7.871921 5.357871 2.154250 3.399900 7.832689 1.086101 2.152743 9.164496 9.130844 9.730977 8.109267 4.793994 2.464832 4.285105 7.550179 0.000000 5.358327 2.615289 7.408493 6.766774 4.662767 3.410177 7.266297 5.447899 2.159247 6.631683 7.766837 8.615534 3.876356 9.037927 9.413660 1.086663 3.397730 2.149964 3.284480 5.349689 7.709494 9.176384 4.963783 9.855115 0.000000 5.805653 8.031086 4.875317 3.884951 6.092476 7.560877 3.403540 5.340512 8.376572 4.640637 3.400183 2.153786 8.327026 2.152545 1.086162 9.751544 9.709017 10.350994 8.147475 5.950185 4.287897 2.460942 7.988064 2.478716 10.462285 0.000000 5.306362 5.239348 7.333940 6.713247 4.633016 3.406665 7.200681 5.411025 3.875824 6.565540 7.714117 8.541808 2.154275 8.974986 9.341368 3.400054 1.086074 2.153967 6.021334 5.326322 7.667454 9.097273 2.465449 9.793720 4.293357 10.385454 0.000000 6.082785 4.526263 8.213546 7.613096 5.359272 3.884267 8.143607 6.198617 3.400381 7.446667 8.628771 9.541284 3.400325 9.954599 10.361614 2.154155 2.154103 1.086032 5.256600 6.027161 8.518800 10.104792 4.288945 10.772402 2.474179 11.434937 2.480771 0.000000 2.708194 2.091383 3.969312 4.695622 3.051837 3.064693 4.488960 4.051605 2.649888 3.537280 5.942570 5.609713 4.237084 6.825888 6.683441 3.631264 4.910862 4.661988 1.093664 4.713593 6.421975 5.867713 4.913306 7.816017 3.948910 7.594108 5.914456 5.544655 0.000000 4.337052 2.074018 5.751708 6.136168 4.322389 3.794283 6.153205 5.261070 2.735539 5.297261 7.281266 7.304488 4.834798 8.274001 8.283817 3.093728 5.046062 4.308307 1.094681 5.646184 7.574239 7.616221 5.749546 9.196241 2.906269 9.212165 6.055672 4.939346 1.790400 0.000000 4.079702 2.049860 5.198832 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-15.5228 -35.4177 -1.2805 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 0 240.16939999999988 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824551 0.000000 2.294660 4.448899 0.000000 2.836643 4.984947 3.705489 0.000000 1.407210 2.895632 3.596125 2.455052 0.000000 2.406963 2.444303 4.694727 3.855262 1.477494 0.000000 2.472973 4.948598 2.441441 1.434586 2.851776 4.322178 0.000000 2.418933 4.062008 4.133389 1.448292 1.375109 2.543171 2.485819 0.000000 2.940367 1.406963 5.003965 4.931173 2.535880 1.426651 5.167183 3.731021 0.000000 1.445800 3.990394 1.247295 2.526984 2.503553 3.780673 1.472846 2.892176 4.343040 0.000000 4.261985 6.285936 4.895011 1.425488 3.766806 5.059488 2.457750 2.517983 6.196216 3.816279 0.000000 3.774367 6.211381 2.926683 2.478381 4.271784 5.741342 1.420009 3.791512 6.547016 2.489955 2.835282 0.000000 3.592757 3.728663 5.850640 4.506971 2.508530 1.421785 5.220926 3.118453 2.448431 4.882819 5.498738 6.615188 0.000000 5.110499 7.304472 5.140050 2.457640 4.912620 6.297650 2.823862 3.796681 7.368619 4.296495 1.404658 2.446092 6.819876 0.000000 4.920622 7.278233 4.329612 2.852935 5.121755 6.590236 2.447762 4.300749 7.525063 3.783153 2.455791 1.404885 7.305785 1.422710 0.000000 4.285593 2.445383 6.306640 6.238162 3.826548 2.464262 6.548965 4.945442 1.414326 5.709759 7.449024 7.938864 2.820224 8.678523 8.899384 0.000000 4.759888 4.232505 7.000318 5.906052 3.809391 2.465410 6.590771 4.498964 2.831820 6.132046 6.875529 7.994118 1.409515 8.213722 8.712165 2.447702 0.000000 5.035685 3.732115 7.191763 6.649156 4.322833 2.846039 7.159216 5.256909 2.450265 6.477100 7.743109 8.575496 2.443243 9.051242 9.425642 1.411028 1.415349 0.000000 3.191390 1.477996 4.201027 5.790459 3.800078 3.487727 5.410736 5.071744 2.452222 4.158657 7.169389 6.537823 4.730234 8.036743 7.767582 3.172177 5.144696 4.500288 0.000000 3.402487 4.557702 5.223969 2.209376 2.131532 2.787212 3.477738 1.092741 4.023936 3.984062 2.772808 4.680997 2.953335 4.169905 4.957331 5.047610 4.239228 5.137991 5.740844 0.000000 4.899250 6.647866 5.850712 2.180960 4.116193 5.203919 3.450980 2.748231 6.402614 4.702693 1.095929 3.931206 5.417005 2.174025 3.450008 7.543781 6.721980 7.684141 7.685754 2.551273 0.000000 4.100873 6.494109 2.601946 3.457909 4.888650 6.309515 2.166161 4.650861 6.966180 2.669559 3.929775 1.094780 7.278236 3.450210 2.186464 8.354497 8.616381 9.090284 6.582041 5.617218 5.025686 0.000000 3.871589 4.611351 6.016300 4.169415 2.705376 2.174542 5.041373 2.884151 3.439159 4.961703 4.977030 6.362887 1.095665 6.296368 6.899176 3.915528 2.174616 3.436697 5.600124 2.565817 4.799215 7.112941 0.000000 6.179356 8.299008 6.216210 3.448460 5.887401 7.220227 3.919450 4.682912 8.326725 5.392031 2.168341 3.435677 7.637099 1.095598 2.183174 9.604202 9.007991 9.908584 9.088433 4.875583 2.501215 4.355884 7.036367 0.000000 4.973949 2.664543 6.796848 7.088937 4.700477 3.448588 7.288092 5.858387 2.167173 6.342847 8.327042 8.639331 3.915016 9.514383 9.658717 1.095379 3.445441 2.184808 3.091083 6.007688 8.463156 8.971993 5.010486 10.458411 0.000000 5.898236 8.255320 5.006850 3.947678 6.191398 7.664537 3.442163 5.395526 8.567193 4.661399 3.444028 2.172893 8.390230 2.186119 1.094779 9.951540 9.796990 10.503731 8.662443 6.036162 4.349790 2.528708 7.969450 2.511580 10.686298 0.000000 5.688085 5.326696 7.908438 6.574951 4.681508 3.454195 7.360270 5.191998 3.926657 7.008559 7.413584 8.734804 2.174269 8.763755 9.359539 3.441226 1.094841 2.182739 6.219190 4.788710 7.145677 9.404223 2.503580 9.484197 4.354238 10.438052 0.000000 6.098939 4.614189 8.212373 7.735272 5.418289 3.941566 8.252785 6.333254 3.440966 7.543590 8.804324 9.668124 3.437515 10.125604 10.518867 2.174568 2.182211 1.095533 5.258825 6.156717 8.700209 10.169742 4.344134 10.965695 2.516882 11.597714 2.517964 0.000000 2.589041 2.120479 3.337703 5.364767 3.513702 3.468503 4.810906 4.798847 2.809370 3.435588 6.779688 5.882373 4.702869 7.560383 7.179271 3.700962 5.289899 4.868529 1.104308 5.605241 7.394815 5.845833 5.434787 8.640649 3.840814 8.043346 6.328302 5.699571 0.000000 4.062225 2.144080 5.139980 6.719343 4.551578 3.930113 6.402234 5.877790 2.709803 5.128422 8.105819 7.560739 4.965016 9.031069 8.796369 2.914057 5.085671 4.208449 1.107649 6.456836 8.563598 7.597838 5.925536 10.080526 2.558360 9.704116 6.110164 4.782192 1.818010 0.000000 3.770681 2.064132 4.355940 6.172077 4.466506 4.348586 5.680836 5.614133 3.331635 4.465443 7.498786 6.670023 5.661136 8.257061 7.897834 4.054443 6.116716 5.436064 1.100234 6.313656 8.067750 6.624641 6.506460 9.295799 3.820281 8.724526 7.203519 6.158744 1.806820 1.807091 0.000000 0.7995746 0.2302821 0.1887983 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= 210 211 211 211 211 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 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= 9591 NPrTT= 49890 LenC2= 8513 LenP2D= 27989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.151011240940 -841.024544007787 0.126467233153 -841.321479480619 -0.296935472832 -841.357536476536 -0.036056995917 -841.456296954265 -0.098760477729 -841.464011593974 -0.007714639710 -841.465028099798 -0.001016505823 -841.465214035918 -0.000185936120 -841.465235865133 -0.000021829215 -841.465128875767 0.000106989366 -841.465128504403 0.000000371364 -841.465129287947 -0.000000783544 -841.465129403415 -0.000000115468 -841.465129483330 -0.000000079915 -841.465129486070 -0.000000002739 -841.465129486190 -0.000000000120 -841.465129486206 -0.000000000016 -841.465129486205 0.000000000001 -841.465129486 18 8.385663615041e+02 -4.619299582661e+03 1.610853044870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56935278e-01 -1.22567908e+00 -5.33557470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037908879 -0.002859598 0.000042165 0.016876527 -0.014006266 -0.030170275 -0.000340118 0.039688248 0.018794379 -0.016396309 -0.018412173 -0.007032941 -0.018429614 0.006526428 0.002873699 0.013099480 0.004085481 0.009348675 -0.005714976 0.013608117 0.006962764 0.026544201 -0.005225980 -0.003942563 -0.011789997 -0.000438407 0.008979811 0.038401253 -0.024626276 -0.014366528 0.007779601 -0.011244332 -0.005890719 0.010707132 0.005854341 0.001877393 0.000190562 -0.004613527 0.008467716 -0.000671098 -0.013094384 -0.006220009 0.010359225 0.009150768 0.003546251 -0.012315701 -0.000043836 -0.003742455 -0.004409422 -0.005811879 0.010492735 -0.009747638 -0.001220913 -0.000831980 0.002243841 0.018938828 -0.002474538 -0.004984482 -0.002379704 -0.001477222 -0.004242128 -0.004195993 -0.001756736 -0.003446913 0.005846599 0.003077425 0.005253248 -0.000573657 0.002611173 0.003950690 -0.004466464 -0.002431715 -0.000470668 0.002408395 -0.006169183 0.005932605 0.001506875 0.000274681 -0.002268967 -0.002626782 0.005156980 -0.006543788 -0.000690883 0.000000820 0.003518725 0.003523955 0.007859711 -0.007693374 0.006584495 0.001245257 0.002516981 -0.001191478 -0.005104769 0.039688248 0.011301429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.485817655450 -841.485852493804 -0.000034838354 -841.485849066289 0.000003427515 -841.485853321874 -0.000004255585 -841.485853410350 -0.000000088477 -841.485853467475 -0.000000057125 -841.485853471988 -0.000000004513 -841.485853472184 -0.000000000196 -841.485853472196 -0.000000000012 -841.485853472195 0.000000000001 -841.485853472 10 8.373808278339e+02 -4.583825236787e+03 1.594000355808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821951 -18.775429 -18.757440 -10.032191 -9.988875 -9.970949 -9.944405 -9.936855 -9.935712 -9.931802 -9.928409 -9.924627 -9.924583 -9.922943 -9.921717 -9.921025 -9.920518 -9.915977 -9.915667 -1.014521 -0.953852 -0.944885 -0.804478 -0.790282 -0.742774 -0.718824 -0.703921 -0.687152 -0.668008 -0.624254 -0.611578 -0.594992 -0.558902 -0.555188 -0.540968 -0.502064 -0.487946 -0.470783 -0.454878 -0.440643 -0.433574 -0.418210 -0.408366 -0.405676 -0.400651 -0.398101 -0.394062 -0.385075 -0.378023 -0.371793 -0.346199 -0.343976 -0.342595 -0.339036 -0.328348 -0.318154 -0.315503 -0.303092 -0.290607 -0.271682 -0.246549 -0.244874 -0.236179 -0.230291 -0.209960 -0.200578 -0.093114 -0.082725 -0.047926 -0.041908 -0.013317 0.014147 0.048575 0.062112 0.085751 0.097046 0.099071 0.103539 0.109736 0.115013 0.122507 0.124029 0.127269 0.137071 0.146188 0.156084 0.167635 0.170915 0.178374 0.182398 0.191946 0.196552 0.204084 0.213976 0.215219 0.217704 0.227908 0.237264 0.245982 0.252031 0.257175 0.261265 0.274567 0.279154 0.282570 0.290689 0.294939 0.310234 0.314047 0.321093 0.330530 0.333628 0.342138 0.350030 0.352310 0.353576 0.357201 0.364319 0.366792 0.373788 0.380735 0.393163 0.394189 0.397697 0.401690 0.406023 0.416573 0.421612 0.425197 0.426579 0.434670 0.440458 0.447973 0.463295 0.470326 0.485253 0.492561 0.506456 0.528634 0.535819 0.543570 0.546705 0.571106 0.588226 0.605858 0.607335 0.612929 0.617762 0.627295 0.648813 0.659073 0.690056 0.693055 0.709601 0.721437 0.743025 0.788746 0.821114 0.838534 0.843017 0.860398 0.863750 0.880402 0.904569 0.907558 0.922635 0.935992 0.949093 0.963549 0.974037 0.980946 1.000340 1.012406 1.023998 1.036523 1.049374 1.086387 1.116259 1.119280 1.136921 1.152782 1.158776 1.183749 1.197983 1.207686 1.217113 1.268741 1.281371 1.318614 1.385088 1.452144 1.462310 1.643219 1.729182 1.768923 22.236890 22.382735 22.472301 22.506928 22.532918 22.557632 22.561319 22.569163 22.596734 22.653712 22.657788 22.680285 22.694192 22.740390 22.763460 22.773934 41.503326 41.557873 41.568769 29.114728 29.117222 29.116851 15.955780 15.955101 15.955755 15.953938 15.952497 15.958505 15.952757 15.955728 15.953575 15.955085 15.955807 15.954615 15.952336 15.955973 15.955736 15.954234 2.501376 2.519243 2.729990 1.537374 1.572694 1.687627 1.644461 1.638826 1.691471 1.741524 1.639459 1.717814 1.640066 1.478472 1.680543 1.538137 1.341054 1.425596 1.477087 1.449176 1.477216 1.369915 1.367596 1.440529 1.392782 1.349406 1.310859 1.350734 1.629570 1.209607 1.992477 1.266246 1.460688 1.316876 1.356454 1.447964 1.486444 1.490432 2.146370 1.751933 1.398054 1.300849 1.430271 1.829072 2.285312 2.000979 1.553564 1.751156 1.541410 1.461356 1.581281 1.770441 1.809899 1.971440 2.320028 1.351405 1.640563 1.414231 1.588279 1.499795 1.703696 1.263023 1.245873 1.177432 1.380023 1.434198 1.437551 1.631118 1.458791 1.655700 1.308992 1.341376 1.965804 1.302786 1.164674 1.308485 1.435059 1.335921 1.265760 1.277380 1.634053 1.445107 1.335200 1.357455 1.401412 1.323980 1.491928 1.725720 1.618848 1.921000 1.887148 1.591492 1.887072 1.874164 1.468940 1.644276 1.618493 1.518110 2.015312 2.080355 1.744671 1.642259 1.680507 1.801120 1.895092 2.191181 1.854965 2.118592 2.053254 1.787229 2.130842 1.845067 1.865000 2.028647 1.978874 2.139857 2.217223 1.787068 1.803416 2.802140 1.990361 1.795449 2.069884 2.280268 2.280414 2.227403 2.446367 3.061296 2.973332 2.304544 1.806101 2.131670 2.539634 2.514479 2.833048 2.516643 2.555154 2.535526 2.378133 2.434998 2.688084 2.482082 2.835971 2.932754 2.739330 2.883112 2.897319 2.893580 2.835945 2.858217 2.964357 2.922192 2.916148 2.930287 2.873921 2.951050 2.878651 2.669299 2.697104 2.735301 2.669736 2.853271 2.874682 2.655417 2.719405 2.851198 2.779488 2.714642 2.807586 3.185733 3.014423 2.886328 2.897555 5.206286 5.333712 5.471378 57.409873 57.407847 57.405800 57.407710 57.392734 57.402891 57.403335 57.403836 57.402758 57.402216 57.396819 57.399949 57.398693 57.396919 57.381263 57.380788 105.847651 105.841175 105.840771 8.373808278339D+02 PT3624.300S Wed Jul 5 04:33:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.224538 -0.271098 -0.206284 0.440260 0.191744 0.204437 0.021649 -0.417981 0.183559 0.084861 -0.424579 -0.351004 -0.360895 -0.233750 -0.230641 -0.367989 -0.249009 -0.205788 -0.538971 0.267509 0.244860 0.278114 0.254974 0.239728 0.255677 0.241679 0.237953 0.236948 0.246556 0.216085 0.235935 0.00000 -9.97095 -9.94440 -9.93685 -9.93571 -9.93180 -9.92841 -9.92463 -9.92458 -9.92294 -9.92172 -9.92103 -9.92052 -9.91598 -9.91567 -1.01452 -0.95385 -0.94489 -0.80448 -0.79028 -0.74277 -0.71882 -0.70392 -0.68715 -0.66801 -0.62425 -0.61158 -0.59499 -0.55890 -0.55519 -0.54097 -0.50206 -0.48795 -0.47078 -0.45488 -0.44064 -0.43357 -0.41821 -0.40837 -0.40568 -0.40065 -0.39810 -0.39406 -0.38507 -0.37802 -0.37179 -0.34620 -0.34398 -0.34259 -0.33904 -0.32835 -0.31815 -0.31550 -0.30309 -0.29061 -0.27168 -0.24655 -0.24487 -0.23618 -0.23029 -0.20996 -0.20058 -0.09311 -0.08272 -0.04793 -0.04191 -0.01332 0.01415 0.04858 0.06211 0.08575 0.09705 0.09907 0.10354 0.10974 0.11501 0.12251 0.12403 0.12727 0.13707 0.14619 0.15608 0.16763 0.17091 0.17837 0.18240 0.19195 0.19655 0.20408 0.21398 0.21522 0.21770 0.22791 0.23726 0.24598 0.25203 0.25717 0.26126 0.27457 0.27915 0.28257 0.29069 0.29494 0.31023 0.31405 0.32109 0.33053 0.33363 0.34214 0.35003 0.35231 0.35358 0.35720 0.36432 0.36679 0.37379 0.38073 0.39316 0.39419 0.39770 0.40169 0.40602 0.41657 0.42161 0.42520 0.42658 0.43467 0.44046 0.44797 0.46330 0.47033 0.48525 0.49256 0.50646 0.52863 0.53582 0.54357 0.54671 0.57111 0.58823 0.60586 0.60733 0.61293 0.61776 0.62730 0.64881 0.65907 0.69006 0.69306 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85925 0.95281 0.90265 1.10604 1.09407 1.22060 0.27703 0.26421 0.45467 1.13231 0.85944 0.93966 0.91077 1.32740 0.96512 1.14113 0.45803 0.17634 0.38358 1.13253 0.85914 0.97734 0.85672 1.28357 1.06111 1.02993 0.43038 0.21064 0.37201 1.17438 0.81384 0.75762 0.42328 0.92431 0.91999 0.75488 -0.13729 -0.28246 0.20248 1.17446 0.81377 0.77237 0.37829 0.93962 0.77469 0.80464 -0.06000 -0.06028 0.20979 1.17430 0.81382 0.74982 0.45852 0.88877 0.87673 0.85896 -0.09416 0.04556 0.02384 1.17428 0.81385 0.74798 0.48168 0.91574 0.89910 0.81407 -0.02422 -0.15132 0.24139 1.17424 0.81399 0.74037 0.56486 0.90509 0.93822 0.81677 0.02605 0.22090 0.26785 1.17446 0.81381 0.76923 0.36874 0.92781 0.81535 0.77935 -0.00194 0.08208 0.06412 1.17459 0.81376 0.79717 0.26463 0.79603 0.90076 0.75574 0.19376 0.07014 0.16927 1.17437 0.81403 0.75170 0.55447 0.91897 0.93368 0.76441 0.07547 0.17732 0.24693 1.17440 0.81398 0.75582 0.57226 0.91224 0.96272 0.73017 0.05308 0.15850 0.21608 1.17440 0.81399 0.75389 0.55449 0.93218 0.83942 0.83510 0.08936 0.19539 0.18441 1.17444 0.81411 0.75862 0.53222 0.93199 0.93031 0.73379 0.06024 0.05071 0.23616 1.17440 0.81416 0.75483 0.53338 0.94361 0.90864 0.75534 0.14243 -0.03595 0.24376 1.17436 0.81405 0.75130 0.54078 0.91394 0.85404 0.85468 0.08726 0.18542 0.18337 1.17439 0.81415 0.75259 0.53103 0.91178 0.85509 0.84452 0.00338 0.18110 0.18491 1.17443 0.81413 0.75726 0.52915 0.94288 0.83380 0.82197 0.13392 0.09490 0.10641 1.17439 0.81428 0.74862 0.69679 0.96831 0.67340 0.98102 0.17937 0.05961 0.22151 0.51171 0.23093 0.51513 0.24485 0.51021 0.21608 0.51557 0.23524 0.51528 0.25084 0.51224 0.24338 0.51475 0.24756 0.51527 0.25262 0.51523 0.25320 0.50903 0.22658 0.51392 0.27869 0.51361 0.25421 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.263716 -0.293769 -0.213371 0.448963 0.252631 0.203854 0.087431 -0.468344 0.206991 0.064154 -0.411351 -0.349243 -0.372626 -0.222598 -0.234599 -0.359215 -0.252934 -0.208859 -0.517280 0.257359 0.240025 0.273710 0.249190 0.233882 0.244385 0.237689 0.232106 0.231572 0.264397 0.207390 0.232178 0.00000 -2.02911061e-01 -1.36574968e+00 3.41198577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5157 -3.4714 0.8672 3.6151 -83.4646 -105.8126 -113.8573 -9.5662 -2.1329 -5.5830 17.5802 -4.7677 -12.8125 -9.5662 -2.1329 -5.5830 16.7994 -34.9219 49.3830 -14.3409 -12.0471 13.3567 -6.0511 3.9781 9.2129 19.0529 -4794.0276 -1438.9533 -446.7708 59.8076 -32.1971 -22.1775 141.1820 -9.6698 170.3248 -1108.1219 -1096.6038 -289.4236 -0.6855 -0.5907 59.1893 0 -841.4858535 4.761E-9 5.272E-5 13.0704703,-3.5447024,-9.5257679,-7.1122397,-1.5857777,-4.1508538 C01 [X(C16H12O3)] -0.2029111 -1.3657497 0.3411986 @ -0.000168377 -0.000130983 0.000006656 0.000010537 0.000041351 0.000130558 -0.000056181 -0.000085843 -0.000009662 -0.000017092 -0.000001319 -0.000003718 0.000118297 0.000150567 -0.000022154 -0.000090203 -0.000086415 0.000045282 -0.000030466 0.000000369 -0.000001192 -0.000038931 -0.000029271 -0.000015085 0.000026282 0.000053060 -0.000117423 0.000235537 0.000144653 0.000023976 -0.000003748 0.000001054 -0.000001097 -0.000041466 0.000035228 0.000003440 0.000023811 0.000020916 -0.000015050 0.000013141 0.000015974 -0.000001585 0.000020452 -0.000020091 0.000003968 -0.000024528 -0.000001035 0.000013781 -0.000007439 -0.000010534 -0.000002673 0.000008351 0.000000391 -0.000007140 0.000011048 -0.000125206 -0.000071032 0.000012076 -0.000001188 0.000003427 0.000002546 0.000001044 -0.000005165 0.000011364 0.000001998 0.000005614 0.000010306 -0.000007865 -0.000007095 0.000003796 0.000000930 -0.000001604 -0.000007894 -0.000001462 0.000000797 0.000003900 0.000016005 0.000002837 -0.000001168 -0.000009348 -0.000001505 -0.000005529 -0.000008907 -0.000008201 -0.000006345 0.000012320 0.000029647 -0.000004770 0.000017628 0.000021111 -0.000007306 0.000005977 0.000000286 240.16939999999988 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000129775 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21508.inp" -scrdir="/scratch/" chk=000129775-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 000129775 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000072 0.023635 0.007802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.040079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.9582240718 214 504 214 66 66 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 0 240.16939999999988 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824551 0.000000 2.294660 4.448898 0.000000 2.836643 4.984946 3.705488 0.000000 1.407210 2.895631 3.596125 2.455052 0.000000 2.406963 2.444303 4.694727 3.855261 1.477494 0.000000 2.472974 4.948598 2.441441 1.434586 2.851777 4.322178 0.000000 2.418933 4.062008 4.133388 1.448292 1.375108 2.543170 2.485819 0.000000 2.940367 1.406963 5.003965 4.931173 2.535880 1.426651 5.167184 3.731021 0.000000 1.445800 3.990393 1.247295 2.526984 2.503554 3.780673 1.472846 2.892175 4.343040 0.000000 4.261985 6.285935 4.895010 1.425488 3.766806 5.059489 2.457750 2.517984 6.196217 3.816279 0.000000 3.774367 6.211381 2.926683 2.478381 4.271784 5.741342 1.420009 3.791512 6.547016 2.489955 2.835281 0.000000 3.592757 3.728663 5.850640 4.506971 2.508530 1.421785 5.220927 3.118453 2.448431 4.882819 5.498739 6.615188 0.000000 5.110499 7.304472 5.140050 2.457640 4.912620 6.297649 2.823861 3.796681 7.368619 4.296495 1.404657 2.446092 6.819876 0.000000 4.920622 7.278233 4.329612 2.852936 5.121756 6.590236 2.447762 4.300749 7.525064 3.783153 2.455791 1.404886 7.305785 1.422710 0.000000 4.285592 2.445383 6.306639 6.238161 3.826547 2.464262 6.548965 4.945442 1.414326 5.709758 7.449025 7.938864 2.820224 8.678523 8.899384 0.000000 4.759888 4.232505 7.000317 5.906051 3.809390 2.465410 6.590771 4.498964 2.831820 6.132045 6.875529 7.994118 1.409514 8.213721 8.712165 2.447702 0.000000 5.035685 3.732115 7.191763 6.649156 4.322833 2.846039 7.159216 5.256909 2.450265 6.477099 7.743109 8.575497 2.443243 9.051242 9.425642 1.411027 1.415350 0.000000 3.191389 1.477997 4.201027 5.790458 3.800078 3.487727 5.410736 5.071744 2.452223 4.158657 7.169389 6.537823 4.730234 8.036743 7.767583 3.172177 5.144696 4.500288 0.000000 3.402487 4.557701 5.223968 2.209375 2.131532 2.787212 3.477738 1.092741 4.023936 3.984062 2.772808 4.680997 2.953336 4.169904 4.957331 5.047610 4.239228 5.137992 5.740844 0.000000 4.899251 6.647865 5.850712 2.180961 4.116193 5.203919 3.450980 2.748232 6.402614 4.702693 1.095930 3.931206 5.417006 2.174024 3.450008 7.543781 6.721980 7.684141 7.685754 2.551273 0.000000 4.100873 6.494108 2.601946 3.457908 4.888650 6.309514 2.166160 4.650860 6.966180 2.669559 3.929774 1.094779 7.278236 3.450209 2.186464 8.354496 8.616380 9.090284 6.582041 5.617217 5.025685 0.000000 3.871589 4.611351 6.016300 4.169415 2.705376 2.174541 5.041373 2.884151 3.439159 4.961703 4.977030 6.362887 1.095665 6.296368 6.899176 3.915528 2.174616 3.436697 5.600124 2.565817 4.799215 7.112940 0.000000 6.179357 8.299007 6.216210 3.448461 5.887401 7.220227 3.919450 4.682912 8.326725 5.392031 2.168341 3.435677 7.637099 1.095599 2.183174 9.604202 9.007991 9.908585 9.088434 4.875583 2.501215 4.355884 7.036367 0.000000 4.973949 2.664543 6.796847 7.088936 4.700477 3.448588 7.288092 5.858386 2.167173 6.342847 8.327042 8.639331 3.915016 9.514383 9.658717 1.095379 3.445440 2.184807 3.091083 6.007688 8.463156 8.971992 5.010486 10.458411 0.000000 5.898237 8.255320 5.006851 3.947679 6.191398 7.664538 3.442163 5.395526 8.567194 4.661399 3.444028 2.172893 8.390231 2.186119 1.094779 9.951540 9.796990 10.503731 8.662443 6.036161 4.349790 2.528709 7.969450 2.511580 10.686298 0.000000 5.688085 5.326696 7.908438 6.574951 4.681508 3.454195 7.360271 5.191998 3.926657 7.008558 7.413585 8.734804 2.174269 8.763755 9.359540 3.441226 1.094841 2.182739 6.219190 4.788711 7.145677 9.404222 2.503580 9.484198 4.354237 10.438053 0.000000 6.098939 4.614189 8.212372 7.735272 5.418289 3.941566 8.252785 6.333254 3.440966 7.543590 8.804324 9.668124 3.437515 10.125604 10.518867 2.174568 2.182212 1.095533 5.258825 6.156717 8.700209 10.169741 4.344134 10.965695 2.516881 11.597715 2.517964 0.000000 2.589040 2.120480 3.337702 5.364766 3.513702 3.468503 4.810906 4.798847 2.809371 3.435588 6.779687 5.882373 4.702869 7.560383 7.179271 3.700962 5.289899 4.868529 1.104309 5.605240 7.394815 5.845833 5.434787 8.640649 3.840815 8.043346 6.328302 5.699571 0.000000 4.062225 2.144080 5.139980 6.719342 4.551578 3.930113 6.402235 5.877790 2.709803 5.128422 8.105819 7.560740 4.965016 9.031070 8.796369 2.914057 5.085671 4.208449 1.107649 6.456836 8.563599 7.597838 5.925537 10.080527 2.558360 9.704117 6.110163 4.782192 1.818011 0.000000 3.770681 2.064132 4.355940 6.172076 4.466506 4.348586 5.680836 5.614133 3.331636 4.465443 7.498786 6.670023 5.661136 8.257061 7.897834 4.054442 6.116716 5.436064 1.100234 6.313656 8.067751 6.624641 6.506460 9.295799 3.820282 8.724526 7.203519 6.158744 1.806820 1.807092 0.000000 C16H12O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,14,15,17,18,11,12,13,16,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s4;s4s5;s2s6;s1s3s7;s4;s7;s6;s11;s12s14;s9;s13;s16s17;s2;s8;s11;s12;s13;s14;s16;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7995747 0.2302821 0.1887983 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= 9591 NPrTT= 49890 LenC2= 8513 LenP2D= 27989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.192886652412 -841.260926164453 -0.068039512041 -841.271318204870 -0.010392040417 -841.054618196566 0.216700008304 -841.470712007876 -0.416093811310 -841.479880567038 -0.009168559163 -841.485206727524 -0.005326160485 -841.485660283915 -0.000453556391 -841.485723035477 -0.000062751562 -841.485737523400 -0.000014487923 -841.485825798317 -0.000088274918 -841.485825486374 0.000000311943 -841.485826189501 -0.000000703127 -841.485826228117 -0.000000038616 -841.485826263771 -0.000000035654 -841.485826266637 -0.000000002866 -841.485826266691 -0.000000000054 -841.485826266718 -0.000000000027 -841.485826267 18 8.373809893306e+02 -4.583825580320e+03 1.594000540651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 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= 1.02D-14 1.04D-09 XBig12= 8.54D+02 1.70D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.61D+02 2.14D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.20D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 7.35D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.22D-07 2.57D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.42D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.67D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.933 -3.330 193.811 -7.687 -2.334 90.378 571.476 2.170 434.278 -19.560 -18.652 160.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.100S Wed Jul 5 04:42:36 2017 -18.82195 -18.77543 -18.75744 -10.03220 -9.98887 -9.97094 -9.94439 -9.93685 -9.93571 -9.93180 -9.92840 -9.92462 -9.92458 -9.92294 -9.92172 -9.92101 -9.92052 -9.91598 -9.91567 -1.01452 -0.95385 -0.94489 -0.80448 -0.79028 -0.74277 -0.71882 -0.70392 -0.68715 -0.66801 -0.62425 -0.61158 -0.59499 -0.55890 -0.55519 -0.54097 -0.50206 -0.48795 -0.47078 -0.45488 -0.44064 -0.43357 -0.41821 -0.40836 -0.40567 -0.40065 -0.39810 -0.39406 -0.38508 -0.37802 -0.37179 -0.34619 -0.34397 -0.34259 -0.33904 -0.32835 -0.31815 -0.31550 -0.30309 -0.29061 -0.27168 -0.24655 -0.24487 -0.23618 -0.23029 -0.20996 -0.20058 -0.09312 -0.08272 -0.04792 -0.04191 -0.01331 0.01415 0.04857 0.06212 0.08575 0.09705 0.09909 0.10354 0.10973 0.11502 0.12251 0.12403 0.12727 0.13708 0.14618 0.15609 0.16763 0.17092 0.17837 0.18238 0.19195 0.19656 0.20409 0.21399 0.21522 0.21771 0.22790 0.23726 0.24600 0.25206 0.25718 0.26129 0.27457 0.27917 0.28261 0.29066 0.29495 0.31025 0.31404 0.32111 0.33053 0.33363 0.34214 0.35005 0.35231 0.35361 0.35721 0.36435 0.36681 0.37378 0.38075 0.39317 0.39418 0.39769 0.40171 0.40605 0.41657 0.42163 0.42518 0.42659 0.43469 0.44048 0.44796 0.46329 0.47033 0.48525 0.49256 0.50645 0.52863 0.53584 0.54358 0.54673 0.57111 0.58825 0.60586 0.60732 0.61293 0.61776 0.62731 0.64885 0.65905 0.69007 0.69306 0.70960 0.72139 0.74300 0.78876 0.82114 0.83855 0.84303 0.86041 0.86375 0.88042 0.90459 0.90756 0.92263 0.93601 0.94909 0.96355 0.97406 0.98096 1.00036 1.01239 1.02400 1.03653 1.04940 1.08638 1.11623 1.11931 1.13690 1.15278 1.15879 1.18375 1.19800 1.20769 1.21712 1.26874 1.28137 1.31862 1.38508 1.45214 1.46231 1.64321 1.72918 1.76892 22.23689 22.38274 22.47230 22.50693 22.53292 22.55764 22.56132 22.56916 22.59674 22.65372 22.65779 22.68029 22.69420 22.74040 22.76347 22.77394 41.50332 41.55787 41.56877 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.263767 -0.293777 -0.213335 0.449088 0.252932 0.203645 0.087403 -0.468549 0.207155 0.064127 -0.411366 -0.349378 -0.372456 -0.222605 -0.234579 -0.359263 -0.253013 -0.208848 -0.517318 0.257363 0.240024 0.273723 0.249149 0.233885 0.244395 0.237674 0.232134 0.231577 0.264404 0.207387 0.232187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.263767 -0.293777 -0.213335 0.449088 0.252932 0.203645 0.087403 -0.211186 0.207155 0.064127 -0.171342 -0.075655 -0.123307 0.011280 0.003096 -0.114868 -0.020879 0.022729 0.186661 0.00000 1.19407904e-01 -1.41382906e+00 9.75939576e-02 3.08933132e+02 -3.33044224e+00 1.93811465e+02 -7.68691310e+00 -2.33431259e+00 9.03783073e+01 -6.8509 -0.0001 0.0007 0.0008 2.9988 5.8905 33.9886 49.3733 68.6127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9511 49.3594 68.6045 85.8630 110.9773 133.3240 147.1714 167.4924 200.4621 225.9230 239.1763 292.0617 296.2305 333.7154 420.7082 432.1657 446.6585 472.8774 484.9835 518.4358 533.1037 565.7697 579.1749 597.6797 646.6139 653.9062 664.3454 707.7306 751.9287 759.6488 767.7946 773.8047 784.2293 843.3261 853.7160 870.2368 895.0276 899.9342 927.5992 946.5638 958.6341 979.0735 983.7412 999.1551 1003.3389 1033.1925 1039.6609 1101.4348 1108.5639 1110.7911 1149.6920 1170.0222 1173.9652 1198.3477 1203.7718 1216.1885 1248.6132 1264.6606 1306.7617 1326.0792 1369.4853 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