Gaussian 09 GINC-KIMIK2030 CBGUSER 000290716 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1246999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18415.inp" -scrdir="/scratch/" chk=000290716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290716 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 30 16 17 8 9 13 14 16 28 15 16 29 10 18 19 11 20 21 12 22 23 12 24 25 26 27 14 15 17 1.216 1.3852 0.9953 1.2163 1.2146 1.4927 1.4927 1.3636 1.4269 1.3915 1.0282 1.4069 1.435 1.0321 1.5373 1.1189 1.1135 1.5341 1.1178 1.1159 1.5316 1.1078 1.109 1.5319 1.1091 1.1072 1.1068 1.1074 1.3945 1.5219 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 17 8 8 9 14 14 16 15 15 16 5 5 5 10 10 18 5 5 5 11 11 20 8 8 8 12 12 22 9 9 9 12 12 24 10 10 10 11 11 26 5 5 14 6 6 13 1 1 7 3 3 6 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 9 13 13 16 28 28 16 29 29 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 14 15 15 13 17 17 7 13 13 6 7 7 4 14 14 111.8839 114.5108 121.5185 123.2616 122.7909 117.7698 118.9282 125.5247 117.9312 116.5425 110.4783 109.4082 110.1338 111.2806 108.7812 106.6854 110.7185 111.2707 107.8111 109.7495 110.4506 106.7505 112.1975 108.7488 109.7147 110.3285 109.633 106.0273 110.8835 109.865 109.2515 110.2239 110.6522 105.8389 110.0208 110.0908 110.2548 110.1895 110.2717 105.9425 125.0258 117.9125 117.0211 120.611 115.4476 123.8753 118.4789 125.9018 115.6192 123.7206 120.7553 115.5063 118.1906 111.2905 130.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 30 30 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 16 16 28 28 14 14 28 28 16 16 29 29 15 15 29 29 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 5 5 15 15 5 5 14 14 6 6 13 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 14 10 18 19 10 18 19 11 20 21 11 20 21 14 15 14 15 13 17 13 17 3 7 3 7 1 13 1 13 3 6 3 6 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26 27 6 17 6 17 1 7 1 7 2 4 2 4 -2.452 176.203 53.3137 -69.529 173.5094 -136.0365 101.1208 -15.8408 -55.0205 -177.3595 65.9022 134.5136 12.1746 -104.5636 -22.259 155.3484 147.5582 -34.8344 15.1113 -162.0443 -173.1874 9.6569 178.5977 -2.9295 6.9882 -174.5391 175.5988 -4.3062 -3.9291 176.1659 176.5399 -1.9819 -3.9264 177.5518 -53.0172 -175.3432 69.1034 68.7268 -53.5992 -169.1526 -174.021 63.653 -51.9004 55.5557 -66.5345 177.7709 178.7784 56.6882 -59.0064 -63.7896 174.1202 58.4256 55.2752 176.9033 -66.5632 176.6997 -61.6722 54.8612 -66.8918 54.7363 171.2697 -56.1405 -177.7097 65.6879 65.7401 -55.8292 -172.4315 -177.5357 60.895 -55.7073 156.7001 -26.3936 -20.9266 155.9797 17.8217 -162.2814 -164.3776 15.5193 -5.9029 172.538 177.0457 -4.5134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7545 LenP2D= 25235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.53D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00568 0.00635 0.00750 0.01106 0.01303 0.01392 0.01440 0.01499 0.01604 0.01632 0.01743 0.01806 0.01885 0.02203 0.02668 0.03386 0.03987 0.04189 0.04391 0.04863 0.04932 0.05170 0.05528 0.05725 0.05941 0.06144 0.06811 0.07896 0.07991 0.08140 0.08349 0.09003 0.09257 0.09443 0.11952 0.12369 0.15387 0.15904 0.15971 0.16051 0.16759 0.19372 0.22612 0.23239 0.23948 0.24703 0.24909 0.24925 0.25162 0.26384 0.27558 0.28347 0.28420 0.28955 0.30401 0.30762 0.31701 0.31817 0.31993 0.32229 0.32359 0.32695 0.32706 0.32837 0.32871 0.32900 0.32945 0.34621 0.39149 0.39440 0.42221 0.42584 0.43325 0.43663 0.44714 0.46287 0.48415 0.49050 0.56237 0.63738 0.78826 0.96763 0.97420 RFO step: Lambda=-3.52814368D-06. 1 2 3 0.00199375 0.00000345 0.00000000 0.00000228 0.00000064 0.00000064 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.39306 2.68606 1.87564 2.38177 2.37846 2.79986 2.81941 2.61517 2.67330 2.62227 1.93425 2.66233 2.67603 1.93740 2.92365 2.09391 2.08621 2.91180 2.07510 2.10158 2.91916 2.09197 2.09298 2.92042 2.09024 2.09109 2.08989 2.09691 2.66587 2.84051 2.77460 1.89974 2.00365 2.13339 2.13761 2.18245 2.04755 2.04989 2.24450 2.02324 2.01261 1.92445 1.92285 1.88953 1.93912 1.92052 1.86590 1.95002 1.90279 1.86817 1.92712 1.91641 1.89775 1.95086 1.88680 1.90520 1.93286 1.91149 1.87480 1.93354 1.89670 1.89745 1.92601 1.93271 1.87602 1.92027 1.92531 1.91047 1.92933 1.91123 1.86642 2.16965 2.05865 2.05160 2.10331 2.01008 2.16423 2.09258 2.18639 2.00354 2.17601 2.14120 1.96597 2.11090 1.92649 2.24384 -0.02462 3.05538 0.94568 -1.20090 3.04753 -2.33275 1.80385 -0.23091 -0.95118 -3.08600 1.14732 2.32762 0.19281 -1.85706 -0.57934 2.47286 2.41493 -0.81605 0.15552 -2.87729 -3.07572 0.17466 3.11618 -0.02052 0.06434 -3.07235 -3.06481 0.03933 -0.00853 3.09562 3.06784 -0.07854 0.01112 -3.13526 -0.95061 -3.08226 1.16672 1.18644 -0.94521 -2.97942 -3.03373 1.11781 -0.91640 0.93453 -1.18421 3.06208 3.05534 0.93660 -1.10030 -1.13547 3.02897 0.99207 0.96997 3.10306 -1.13101 3.07498 -1.07512 0.97400 -1.14371 0.98938 3.03850 -0.95219 -3.08290 1.14833 1.14920 -0.98152 -3.03346 -3.05894 1.09353 -0.95842 2.86497 -0.39542 -0.18757 2.83523 0.14004 -2.96178 -3.08481 0.09655 -0.16107 2.91296 3.09358 -0.11557 0.00009 -0.00004 0.00003 0.00022 0.00015 0.00003 -0.00015 -0.00013 -0.00009 -0.00001 0.00004 -0.00003 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00007 0.00009 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00047 -0.00010 -0.00005 0.00002 0.00037 -0.00038 -0.00008 0.00004 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00007 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00058 -0.00069 0.00012 -0.00004 -0.00009 0.00012 0.00028 -0.00025 -0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00009 0.00004 -0.00011 0.00010 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00004 0.00006 -0.00006 -0.00006 -0.00004 0.00000 0.00000 0.00008 0.00007 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00016 0.00008 -0.00016 0.00008 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00000 0.00016 -0.00010 0.00018 -0.00008 -0.00016 0.00007 -0.00012 0.00010 0.00034 0.00008 0.00013 0.00012 0.00019 0.00011 0.00037 0.00005 0.00015 -0.00004 -0.00007 -0.00015 -0.00024 -0.00008 0.00001 0.00003 0.00006 0.00012 0.00000 -0.00007 -0.00003 -0.00002 -0.00003 0.00000 -0.00007 0.00001 -0.00004 -0.00005 0.00034 -0.00066 -0.00029 -0.00012 0.00042 0.00072 -0.00091 -0.00007 0.00012 -0.00005 -0.00030 0.00017 0.00010 0.00008 0.00010 -0.00017 0.00000 0.00010 -0.00012 0.00038 -0.00048 0.00007 -0.00041 0.00009 0.00036 -0.00011 0.00016 -0.00003 -0.00013 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2.09024 2.09109 2.08986 2.09695 2.66582 2.83988 2.77453 1.89946 2.00396 2.13377 2.13718 2.18234 2.04757 2.04993 2.24464 2.02305 2.01267 1.92454 1.92278 1.88949 1.93905 1.92046 1.86605 1.95020 1.90239 1.86817 1.92725 1.91646 1.89778 1.95085 1.88671 1.90518 1.93289 1.91148 1.87491 1.93345 1.89657 1.89754 1.92597 1.93279 1.87611 1.92022 1.92524 1.91051 1.92932 1.91120 1.86654 2.17042 2.05760 2.05186 2.10334 2.00980 2.16437 2.09322 2.18614 2.00337 2.17609 2.14124 1.96584 2.11157 1.92613 2.24379 -0.02685 3.05729 0.94500 -1.20151 3.04679 -2.33141 1.80526 -0.22962 -0.95056 -3.08538 1.14810 2.32614 0.19132 -1.85838 -0.57982 2.47211 2.41669 -0.81456 0.15564 -2.87620 -3.07630 0.17505 3.11545 -0.02056 0.06432 -3.07170 -3.06941 0.04181 -0.01297 3.09825 3.06711 -0.07994 0.01024 -3.13680 -0.95033 -3.08195 1.16696 1.18664 -0.94497 -2.97925 -3.03341 1.11816 -0.91612 0.93435 -1.18420 3.06200 3.05487 0.93632 -1.10067 -1.13580 3.02883 0.99185 0.97023 3.10324 -1.13070 3.07513 -1.07505 0.97420 -1.14340 0.98960 3.03885 -0.95243 -3.08302 1.14809 1.14871 -0.98188 -3.03396 -3.05929 1.09330 -0.95877 2.86562 -0.39588 -0.18658 2.83511 0.14570 -2.96366 -3.07938 0.09445 -0.16477 2.91382 3.09091 -0.11368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000694 0.000109 0.007080 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.683281e-06 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 30 16 17 8 9 13 14 16 28 15 16 29 10 18 19 11 20 21 12 22 23 12 24 25 26 27 14 15 17 1.2664 1.4214 0.9925 1.2604 1.2586 1.4816 1.492 1.3839 1.4147 1.3876 1.0236 1.4088 1.4161 1.0252 1.5471 1.1081 1.104 1.5409 1.0981 1.1121 1.5448 1.107 1.1076 1.5454 1.1061 1.1066 1.1059 1.1096 1.4107 1.5031 1.4683 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 17 8 8 9 14 14 16 15 15 16 5 5 5 10 10 18 5 5 5 11 11 20 8 8 8 12 12 22 9 9 9 12 12 24 10 10 10 11 11 26 5 5 14 6 6 13 1 1 7 3 3 6 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 9 13 13 16 28 28 16 29 29 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 14 15 15 13 17 17 7 13 13 6 7 7 4 14 14 108.847 114.8008 122.2342 122.4761 125.045 117.3161 117.4501 128.6006 115.9233 115.3139 110.2629 110.171 108.2623 111.1032 110.0376 106.908 111.7277 109.0216 107.0381 110.416 109.8025 108.733 111.7762 108.1056 109.1599 110.7447 109.5205 107.4179 110.7835 108.6732 108.7157 110.3522 110.736 107.4879 110.0235 110.312 109.462 110.5422 109.5052 106.9382 124.3116 117.9521 117.5479 120.5107 115.1691 124.001 119.8957 125.271 114.7945 124.6761 122.6817 112.6416 120.9459 110.3799 128.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = -0.0001|-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 = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 30 30 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 16 16 28 28 14 14 28 28 16 16 29 29 15 15 29 29 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 5 5 15 15 5 5 14 14 6 6 13 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 14 10 18 19 10 18 19 11 20 21 11 20 21 14 15 14 15 13 17 13 17 3 7 3 7 1 13 1 13 3 6 3 6 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26 27 6 17 6 17 1 7 1 7 2 4 2 -1.4108 175.0604 54.1837 -68.8065 174.6104 -133.6567 103.353 -13.23 -54.4988 -176.8146 65.7367 133.3628 11.047 -106.4017 -33.1938 141.6847 138.3652 -46.7563 8.9108 -164.8566 -176.2256 10.007 178.544 -1.1755 3.6867 -176.0329 -175.6009 2.2535 -0.4887 177.3657 175.7742 -4.4998 0.6371 -179.6369 -54.4658 -176.6004 66.8481 67.978 -54.1566 -170.7082 -173.8199 64.0455 -52.5061 53.5447 -67.8502 175.4441 175.058 53.6631 -63.0425 -65.0579 173.5472 56.8415 55.5751 177.7924 -64.8021 176.1831 -61.5996 55.8059 -65.5298 56.6875 174.093 -54.5565 -176.6373 65.7947 65.8442 -56.2367 -173.8047 -175.2645 62.6546 -54.9134 164.1508 -22.656 -10.7467 162.4465 8.024 -169.6976 -176.7464 5.532 -9.2289 166.9001 177.2492 -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 = 0.0|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 226.1246999999999 AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.934987 0.000000 4.563252 4.653407 0.000000 5.323052 2.232430 5.884741 0.000000 2.901367 4.363590 5.447285 3.055700 0.000000 4.064322 2.579496 2.301080 3.614405 3.702122 0.000000 2.256023 4.817901 2.307344 5.112167 3.692994 2.390677 0.000000 4.360845 4.222493 6.291998 2.703371 1.492670 4.285870 4.883935 0.000000 2.803427 5.693164 6.459626 4.127638 1.492729 4.961710 4.396946 2.510990 0.000000 4.981679 5.642456 7.342085 4.180822 2.489366 5.534214 5.816933 1.537298 2.933069 0.000000 3.679759 6.809487 7.464505 5.223257 2.490344 6.058089 5.394134 2.952361 1.534056 2.509767 0.000000 4.952799 6.755270 8.166653 5.035874 2.922366 6.485572 6.327028 2.547151 2.524979 1.531557 1.531913 0.000000 2.442359 3.674249 4.120484 3.036322 1.363610 2.450964 2.479318 2.493115 2.514053 3.655304 3.660573 4.253053 0.000000 3.619222 2.349257 3.598818 2.431147 2.446840 1.426881 2.784590 2.983735 3.763579 4.353642 4.912402 5.243359 1.394543 0.000000 1.216016 4.802893 3.613271 4.467104 2.473537 2.854165 1.406908 3.833657 2.998396 4.709219 4.041851 5.038657 1.521856 2.487809 0.000000 3.598807 3.941220 1.216320 4.838488 4.243902 1.391522 1.435014 5.133955 5.271902 6.224873 6.319671 7.009135 2.907510 2.474461 2.526831 0.000000 4.870396 1.385190 4.723185 1.214637 3.039276 2.440879 4.210107 2.996027 4.326528 4.492585 5.469401 5.474675 2.519144 1.460005 3.836401 3.731564 0.000000 5.003647 4.193884 6.926299 2.236872 2.142388 4.783628 5.571111 1.118856 2.850400 2.205365 3.443143 2.895769 3.095264 3.393485 4.501377 5.756375 2.969457 0.000000 4.781248 3.524739 5.824520 2.513276 2.147623 3.754123 4.794140 1.113534 3.462051 2.169218 3.931034 3.495533 2.609213 2.624520 4.014602 4.751417 2.528384 1.790873 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5.319933 6.297644 6.415877 7.098468 2.934444 2.486206 2.545495 0.000000 4.966738 1.421404 4.763630 1.258629 3.048208 2.433873 4.187352 3.105583 4.259021 4.634390 5.488056 5.545289 2.542139 1.468257 3.862414 3.743438 0.000000 5.026819 4.278334 7.012259 2.301630 2.134288 4.812002 5.568315 1.108052 2.845233 2.203600 3.443752 2.891460 3.127950 3.429816 4.512708 5.799267 3.025408 0.000000 4.571472 3.752329 5.906977 2.744656 2.106918 3.836610 4.692761 1.103977 3.432165 2.186965 3.943588 3.512009 2.581273 2.694666 3.871666 4.774541 2.713136 1.777099 0.000000 2.253815 5.982482 6.195729 4.544674 2.121253 4.895488 3.974275 3.432560 1.098096 3.918417 2.181863 3.495956 2.604798 3.894588 2.638856 5.017673 4.640391 3.824977 4.219088 0.000000 3.886375 5.662439 7.168359 3.683295 2.105963 5.383545 5.195473 2.777490 1.112109 3.354882 2.184514 2.826394 3.122955 4.087801 3.895016 5.925309 4.253814 2.663667 3.772225 1.796385 0.000000 5.790266 6.135887 8.228581 4.621108 3.426293 6.296057 6.686874 2.164168 3.937056 1.107022 3.501579 2.196177 4.544074 5.100511 5.583898 7.074655 5.049176 2.479214 2.525444 4.965017 4.170560 0.000000 4.409994 6.147348 7.157516 4.955965 2.785250 5.568321 5.453655 2.178319 3.351010 1.107557 2.813442 2.180899 3.710123 4.550517 4.364213 6.042005 5.017455 3.103544 2.467461 4.143601 4.039849 1.784997 0.000000 3.091505 7.184772 7.314824 5.744082 2.813043 6.077807 5.088866 3.394957 2.165432 2.827898 1.106108 2.191080 3.735230 5.080345 3.751879 6.171868 5.852515 4.124065 4.174040 2.463475 3.087523 3.849228 2.658766 0.000000 4.155265 7.758116 8.448589 5.919422 3.450963 7.019764 6.192948 3.963356 2.166317 3.500439 1.106559 2.196307 4.568574 5.855062 4.792846 7.251282 6.344254 4.257330 4.987007 2.524546 2.481677 4.357633 3.837319 1.784256 0.000000 5.452625 7.885556 9.144883 6.112708 3.939930 7.501424 7.129902 3.518656 3.504001 2.189839 2.193364 1.105924 5.230892 6.291999 5.802603 7.951882 6.578435 3.894635 4.351006 4.344439 3.842511 2.551863 2.502074 2.515585 2.562375 0.000000 5.487013 6.946274 8.887729 4.883486 3.340758 6.980062 6.954049 2.840970 2.828164 2.181691 2.182837 1.109636 4.723905 5.625202 5.608042 7.637662 5.606158 2.729327 3.860470 3.840932 2.661061 2.503842 3.094545 3.101467 2.499226 1.780284 0.000000 5.122293 2.101496 2.580499 3.801412 4.541064 1.023563 3.268640 4.957894 5.806874 6.301231 7.002178 7.326187 3.357535 2.092338 3.859528 2.069475 2.550839 5.288487 4.307290 5.823181 6.139711 6.827939 6.270982 7.008342 7.910192 8.265814 7.664094 0.000000 2.494437 5.767336 2.538591 6.111475 4.525622 3.252476 1.025228 5.724293 5.083812 6.498746 5.948783 6.966650 3.378352 3.774459 2.073360 2.073147 5.208995 6.488133 5.606236 4.466528 5.895181 7.458605 6.086989 5.466248 6.620605 7.681338 7.651805 4.107626 0.000000 6.870483 0.992543 5.598995 2.393494 4.992400 3.556251 5.738923 4.777585 6.165273 6.242437 7.371764 7.249398 4.487895 3.229603 5.701842 4.909259 1.979148 4.468138 4.215144 6.565544 6.003635 6.405526 6.671304 7.787333 8.205506 8.257551 7.173385 3.045577 6.720704 0.000000 0.6971764 0.3592800 0.2592198 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7538 LenP2D= 25179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -852.575376067827 -852.663060116769 -0.087684048943 -852.794587415065 -0.131527298296 -851.975940012344 0.818647402722 -852.940881909924 -0.964941897581 -852.982987375578 -0.042105465654 -853.000468823650 -0.017481448072 -853.001060693033 -0.000591869383 -853.001104061754 -0.000043368721 -853.001117742848 -0.000013681094 -853.001054269124 0.000063473724 -853.001053391760 0.000000877364 -853.001054753847 -0.000001362087 -853.001054759719 -0.000000005872 -853.001054840177 -0.000000080458 -853.001054849421 -0.000000009245 -853.001054849593 -0.000000000171 -853.001054849683 -0.000000000090 -853.001054849663 0.000000000019 -853.001054850 19 8.497392545706e+02 -4.534006053462e+03 1.561667382420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35614033e+00 9.08068447e-01 3.14201185e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040940458 -0.052230144 -0.033078358 0.032675329 0.008187506 0.014143199 0.062306291 -0.018576785 0.016571814 -0.059103592 0.029207085 -0.032841988 -0.011437374 0.006371175 -0.000190963 -0.011554374 -0.004386106 -0.011754126 0.002526536 0.023340117 0.006721786 -0.000867148 0.004270005 -0.000318797 0.000489552 -0.005948675 -0.012757018 -0.002131256 0.000790378 0.006677994 -0.003852553 -0.005331802 -0.003163424 -0.008786721 -0.001805449 0.003119537 0.009604160 -0.016667206 -0.005773258 0.011516495 0.006820971 0.008967335 0.036044789 0.039650190 0.029558913 -0.044610629 0.007795919 -0.009045492 0.033699228 -0.024435655 0.018901881 0.001913501 -0.005960604 0.004949760 -0.002301124 -0.004269545 -0.006536054 -0.002500055 0.010958245 0.009818344 -0.001212772 0.000392646 0.003906798 0.001280096 0.001189430 -0.000966535 0.000857254 -0.000642675 -0.001536741 0.001683162 0.001822003 -0.000153346 0.000653120 0.001232119 -0.001281888 0.000022573 0.000023096 0.000448336 0.001185914 0.001134582 -0.001682455 -0.001990516 -0.004231328 -0.002525448 -0.002151181 0.006778499 0.001117743 -0.003018247 -0.005477990 -0.001297547 0.062306291 0.017439814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.019472207441 -853.019505210678 -0.000033003238 -853.019500325992 0.000004884686 -853.019505894773 -0.000005568781 -853.019506018607 -0.000000123835 -853.019506066211 -0.000000047604 -853.019506093687 -0.000000027475 -853.019506094384 -0.000000000698 -853.019506094372 0.000000000012 -853.019506094406 -0.000000000034 -853.019506094 10 8.491567440020e+02 -4.516503254419e+03 1.553187148525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824724 -18.778069 -18.761829 -18.749108 -14.061654 -14.061014 -14.049639 -10.052936 -10.049560 -10.034701 -9.985535 -9.984582 -9.938775 -9.935579 -9.905880 -9.902372 -9.900038 -1.027053 -0.991436 -0.968764 -0.947675 -0.901467 -0.885536 -0.855525 -0.755671 -0.716465 -0.699777 -0.673241 -0.620201 -0.604859 -0.585811 -0.572923 -0.541600 -0.530399 -0.502024 -0.484986 -0.467350 -0.451290 -0.439618 -0.427399 -0.419631 -0.415279 -0.405099 -0.401068 -0.384136 -0.381098 -0.377952 -0.369786 -0.368232 -0.360009 -0.348952 -0.322371 -0.313807 -0.303735 -0.291815 -0.291229 -0.288444 -0.254424 -0.253427 -0.249636 -0.240417 -0.224243 -0.187658 -0.117126 -0.043757 -0.021051 0.019803 0.046707 0.065286 0.075463 0.081558 0.087882 0.096053 0.102019 0.107276 0.116079 0.120028 0.122470 0.140780 0.142250 0.151075 0.155967 0.162105 0.170279 0.178354 0.189329 0.190068 0.193275 0.200817 0.204560 0.214049 0.220414 0.229335 0.234790 0.240153 0.250314 0.271249 0.279978 0.287004 0.294205 0.301639 0.307405 0.313105 0.318987 0.331256 0.336939 0.348859 0.351670 0.363570 0.373482 0.378701 0.399838 0.403112 0.410513 0.418065 0.428377 0.443619 0.453508 0.465441 0.470979 0.477354 0.489193 0.501234 0.512420 0.521190 0.530630 0.538946 0.561643 0.580821 0.593611 0.611689 0.620429 0.665118 0.693376 0.708585 0.719014 0.749129 0.761566 0.767244 0.781494 0.791094 0.798762 0.817127 0.821446 0.838208 0.842380 0.865277 0.868122 0.889204 0.908929 0.927132 0.937942 0.955564 0.971816 0.997940 1.003094 1.025952 1.034888 1.053326 1.080702 1.100027 1.106702 1.113749 1.123687 1.158129 1.172772 1.207938 1.215324 1.233791 1.256260 1.322269 1.374107 1.429005 1.454425 1.544376 1.626150 1.648437 1.721605 1.731367 22.265282 22.389718 22.487069 22.491658 22.553452 22.568283 22.601650 22.660168 22.662306 22.679850 31.435727 31.477768 31.547383 41.455516 41.530130 41.537787 41.550204 29.116340 29.116975 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0.207719 0.231761 0.202156 0.224582 0.195092 0.387514 0.364402 0.394561 0.00000 -1.27880663e+00 1.11512093e+00 2.16427792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2504 2.8344 0.5501 4.3476 -107.4593 -98.5836 -98.5355 8.2629 -3.8009 2.5764 -5.9331 2.9425 2.9906 8.2629 -3.8009 2.5764 -95.8233 45.1115 -0.0467 46.8071 35.1510 -16.3557 1.4611 -0.6518 13.5020 4.3164 -3861.0570 -1367.5979 -370.5534 170.6655 -93.6964 66.5221 -76.2844 -28.2456 -83.3141 -779.4464 -628.6766 -330.1955 4.4663 -31.4913 -1.5179 0 -853.0195061 5.096E-9 1.347E-4 -4.4111351,2.1876896,2.2234455,6.1432971,-2.8258851,1.915512 C01 [X(C10H13N3O4)] -1.2788066 1.1151209 0.2164278 @ -0.000173866 0.000122806 -0.000354901 -0.000025295 -0.000104921 0.000175648 0.000191880 -0.000090757 0.000098350 -0.000176483 0.000073114 0.000081147 0.000070060 -0.000042487 -0.000077115 -0.000052780 0.000038016 0.000004880 0.000060726 0.000211654 -0.000075621 -0.000068080 -0.000044964 0.000035589 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AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290716 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10373.inp" -scrdir="/scratch/" chk=000290716-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 000290716 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000767 0.000158 0.064029 0.023241 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.643862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.1398923800 196 460 196 63 63 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 30 30 30 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 0 226.1246999999999 AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044397 0.000000 4.661308 4.656198 0.000000 5.416065 2.333338 5.952489 0.000000 2.893497 4.411451 5.559207 3.020817 0.000000 4.098980 2.574013 2.346102 3.634618 3.732934 0.000000 2.316669 4.791360 2.349758 5.101253 3.705227 2.333198 0.000000 4.246230 4.370385 6.402997 2.815678 1.481623 4.357261 4.851967 0.000000 2.923795 5.664642 6.558072 3.979246 1.491966 4.947130 4.446595 2.505124 0.000000 4.710488 5.845889 7.482745 4.314853 2.485270 5.645765 5.766205 1.547130 2.937185 0.000000 3.569898 6.881121 7.625989 5.161920 2.510441 6.125378 5.438070 2.970696 1.540861 2.531686 0.000000 4.783170 6.883783 8.322562 5.053565 2.933693 6.573515 6.334294 2.559906 2.540180 1.544753 1.545421 0.000000 2.461989 3.718928 4.193884 3.049889 1.383890 2.453114 2.453656 2.509511 2.521588 3.662754 3.684739 4.277498 0.000000 3.680935 2.372704 3.650341 2.458430 2.471082 1.414651 2.749255 3.049837 3.743779 4.440735 4.956894 5.308408 1.410717 0.000000 1.266351 4.838185 3.677181 4.493532 2.474804 2.836481 1.408845 3.772537 3.067065 4.587936 4.036988 4.991952 1.503136 2.492180 0.000000 3.660563 3.935717 1.260376 4.872909 4.303870 1.387645 1.416092 5.189919 5.319933 6.297644 6.415877 7.098468 2.934444 2.486206 2.545495 0.000000 4.966738 1.421404 4.763629 1.258629 3.048208 2.433873 4.187352 3.105583 4.259021 4.634389 5.488056 5.545288 2.542138 1.468257 3.862414 3.743438 0.000000 5.026820 4.278334 7.012258 2.301630 2.134289 4.812001 5.568315 1.108052 2.845233 2.203600 3.443752 2.891460 3.127950 3.429816 4.512708 5.799267 3.025407 0.000000 4.571472 3.752328 5.906976 2.744656 2.106918 3.836610 4.692760 1.103976 3.432165 2.186965 3.943588 3.512009 2.581272 2.694666 3.871666 4.774541 2.713135 1.777098 0.000000 2.253815 5.982482 6.195729 4.544674 2.121252 4.895488 3.974275 3.432561 1.098096 3.918417 2.181864 3.495956 2.604798 3.894588 2.638856 5.017673 4.640391 3.824977 4.219088 0.000000 3.886375 5.662439 7.168359 3.683294 2.105963 5.383545 5.195472 2.777490 1.112109 3.354882 2.184514 2.826394 3.122955 4.087802 3.895016 5.925308 4.253814 2.663668 3.772225 1.796385 0.000000 5.790266 6.135886 8.228580 4.621108 3.426293 6.296057 6.686874 2.164168 3.937056 1.107022 3.501579 2.196178 4.544074 5.100511 5.583899 7.074655 5.049176 2.479214 2.525444 4.965017 4.170560 0.000000 4.409994 6.147349 7.157516 4.955965 2.785251 5.568322 5.453655 2.178320 3.351010 1.107557 2.813442 2.180899 3.710123 4.550517 4.364213 6.042005 5.017455 3.103544 2.467462 4.143602 4.039849 1.784997 0.000000 3.091505 7.184772 7.314825 5.744082 2.813043 6.077807 5.088866 3.394957 2.165431 2.827897 1.106108 2.191079 3.735231 5.080345 3.751879 6.171868 5.852514 4.124064 4.174040 2.463475 3.087523 3.849228 2.658766 0.000000 4.155265 7.758116 8.448589 5.919422 3.450963 7.019764 6.192948 3.963356 2.166317 3.500439 1.106559 2.196306 4.568575 5.855062 4.792846 7.251282 6.344254 4.257330 4.987007 2.524546 2.481677 4.357634 3.837319 1.784255 0.000000 5.452625 7.885556 9.144883 6.112708 3.939931 7.501425 7.129902 3.518656 3.504000 2.189839 2.193364 1.105924 5.230892 6.291999 5.802603 7.951882 6.578435 3.894635 4.351007 4.344439 3.842511 2.551864 2.502074 2.515584 2.562375 0.000000 5.487013 6.946273 8.887728 4.883486 3.340759 6.980062 6.954048 2.840970 2.828164 2.181692 2.182836 1.109636 4.723905 5.625201 5.608042 7.637661 5.606157 2.729327 3.860470 3.840931 2.661060 2.503843 3.094545 3.101466 2.499225 1.780284 0.000000 5.122293 2.101496 2.580499 3.801412 4.541064 1.023563 3.268641 4.957894 5.806875 6.301231 7.002178 7.326187 3.357535 2.092338 3.859529 2.069476 2.550839 5.288487 4.307290 5.823181 6.139711 6.827939 6.270983 7.008343 7.910192 8.265815 7.664094 0.000000 2.494437 5.767336 2.538591 6.111475 4.525621 3.252476 1.025228 5.724293 5.083812 6.498746 5.948784 6.966650 3.378351 3.774459 2.073359 2.073147 5.208994 6.488133 5.606236 4.466528 5.895180 7.458605 6.086989 5.466249 6.620606 7.681338 7.651804 4.107626 0.000000 6.870483 0.992543 5.598995 2.393494 4.992400 3.556251 5.738923 4.777585 6.165274 6.242437 7.371764 7.249398 4.487895 3.229603 5.701843 4.909260 1.979149 4.468138 4.215144 6.565545 6.003636 6.405526 6.671305 7.787333 8.205507 8.257552 7.173385 3.045577 6.720703 0.000000 C10H13N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:12,10,11,8,9,14,13,15,17,16,6,7,5,1,2,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:30O1OO1O1NNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s10s11;s5;s6s13;s1s7s13;s3s6s7;s2s4s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6971765 0.3592800 0.2592198 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= 8256 NPrTT= 42591 LenC2= 7538 LenP2D= 25179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -852.577269109425 -852.637403234337 -0.060134124912 -852.785507920251 -0.148104685914 -851.807587614126 0.977920306125 -852.951798182086 -1.144210567960 -852.983203406993 -0.031405224907 -853.018372439592 -0.035169032600 -853.019291161173 -0.000918721581 -853.019503502665 -0.000212341492 -853.019532040614 -0.000028537949 -853.019534327986 -0.000002287372 -853.019454246022 0.000080081964 -853.019450811351 0.000003434670 -853.019454924911 -0.000004113560 -853.019454754352 0.000000170560 -853.019454972844 -0.000000218492 -853.019454994796 -0.000000021952 -853.019454996135 -0.000000001339 -853.019454996281 -0.000000000146 -853.019454996293 -0.000000000011 -853.019454996282 0.000000000010 -853.019454996 21 8.491571038636e+02 -4.516503938475e+03 1.553187487236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 7.25D+02 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 3.32D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 8.58D-01 1.25D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 7.99D-04 3.54D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 1.63D-07 3.08D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 1.54D-11 5.21D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 3.19D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.960 11.194 159.317 9.202 -0.190 88.359 443.786 78.530 347.126 39.863 -4.143 148.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.900S 2018-04-12T01:55:20.000+02:00 -18.82473 -18.77807 -18.76182 -18.74910 -14.06164 -14.06101 -14.04964 -10.05294 -10.04955 -10.03469 -9.98552 -9.98456 -9.93877 -9.93557 -9.90587 -9.90237 -9.90004 -1.02705 -0.99143 -0.96876 -0.94768 -0.90146 -0.88553 -0.85552 -0.75567 -0.71646 -0.69978 -0.67324 -0.62020 -0.60486 -0.58581 -0.57292 -0.54160 -0.53039 -0.50202 -0.48498 -0.46735 -0.45128 -0.43961 -0.42740 -0.41963 -0.41528 -0.40510 -0.40107 -0.38413 -0.38109 -0.37795 -0.36978 -0.36823 -0.36001 -0.34896 -0.32237 -0.31381 -0.30374 -0.29182 -0.29123 -0.28845 -0.25442 -0.25342 -0.24963 -0.24042 -0.22424 -0.18766 -0.11712 -0.04375 -0.02105 0.01980 0.04671 0.06529 0.07546 0.08156 0.08789 0.09607 0.10202 0.10729 0.11609 0.12003 0.12248 0.14077 0.14224 0.15108 0.15597 0.16210 0.17029 0.17836 0.18932 0.19009 0.19330 0.20085 0.20458 0.21406 0.22042 0.22935 0.23479 0.24024 0.25035 0.27121 0.28001 0.28702 0.29412 0.30164 0.30742 0.31312 0.31899 0.33127 0.33692 0.34886 0.35169 0.36357 0.37351 0.37869 0.39985 0.40314 0.41054 0.41808 0.42840 0.44362 0.45354 0.46545 0.47099 0.47732 0.48919 0.50129 0.51243 0.52120 0.53064 0.53895 0.56165 0.58082 0.59363 0.61169 0.62043 0.66511 0.69340 0.70858 0.71901 0.74913 0.76154 0.76724 0.78149 0.79111 0.79876 0.81709 0.82143 0.83821 0.84238 0.86530 0.86810 0.88920 0.90891 0.92711 0.93796 0.95556 0.97183 0.99795 1.00310 1.02597 1.03489 1.05337 1.08078 1.10002 1.10675 1.11367 1.12368 1.15813 1.17281 1.20793 1.21531 1.23383 1.25625 1.32229 1.37413 1.42903 1.45441 1.54438 1.62613 1.64842 1.72160 1.73133 22.26529 22.38972 22.48708 22.49166 22.55346 22.56828 22.60165 22.66017 22.66231 22.67986 31.43573 31.47777 31.54739 41.45551 41.53014 41.53778 41.55021 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 O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.252985 -0.478484 -0.250196 -0.242049 -0.134966 -0.410634 -0.392263 -0.392987 -0.397142 -0.393491 -0.390998 -0.406812 0.215947 0.148770 0.155343 0.111147 0.137040 0.256497 0.222083 0.262541 0.220711 0.205283 0.207648 0.231743 0.202132 0.224546 0.195084 0.387525 0.364398 0.394569 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 O O O O N N N C C C C C C C C C C -0.252985 -0.083915 -0.250196 -0.242049 -0.134966 -0.023110 -0.027865 0.085594 0.086109 0.019440 0.042876 0.012818 0.215947 0.148770 0.155343 0.111147 0.137040 0.00000 -1.24653148e+00 1.16738566e+00 9.70662179e-02 2.10959822e+02 1.11939475e+01 1.59317018e+02 9.20197116e+00 -1.90483732e-01 8.83590742e+01 -14.2089 -9.7999 -3.6601 0.0004 0.0005 0.0005 46.8653 55.0116 67.3943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7265 54.9415 67.2357 103.9555 126.4450 161.0091 166.0941 191.4039 230.8962 245.2253 296.1398 311.1935 341.6163 378.6164 398.7107 409.2607 430.9116 442.1888 464.4674 486.7541 530.9751 562.8543 566.2042 619.6250 649.6954 665.0485 693.1917 707.4018 721.4442 751.2868 783.1861 796.6738 829.4893 847.7133 885.2598 910.2223 924.7280 941.8931 983.4414 1011.1997 1046.7594 1054.1887 1089.8546 1115.1063 1132.0142 1151.0808 1164.7768 1226.2518 1234.0771 1239.2556 1258.4572 1272.5466 1306.7266 1328.8321 1335.8712 1343.0816 1348.5197 1353.3321 1364.0237 1374.4739 1405.3107 1447.8556 1455.8383 1460.2567 1464.3881 1467.0613 1472.7034 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