Gaussian 09 GINC-KIMIK2023 CBGUSER 000202502 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1709.inp" -scrdir="/scratch/" chk=000202502.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 000202502 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 4 7 3 5 5 6 18 19 20 8 9 10 11 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.3794 1.5205 1.4248 1.2454 1.5059 1.5586 1.5093 1.1176 1.108 1.1062 1.403 1.402 1.4081 1.4112 1.3975 1.0887 1.3976 1.0908 1.3968 1.0866 1.3933 1.0902 1.3986 1.0891 1.3984 1.0895 1.0888 1.3971 1.09 1.4001 1.0902 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 2 1 1 1 5 5 6 3 3 3 4 4 19 4 4 8 1 1 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 1 2 3 4 4 4 4 4 4 5 5 5 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 4 7 7 3 5 5 6 18 6 18 18 4 19 20 19 20 20 8 9 9 10 11 11 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 110.0274 123.3118 126.2747 113.4105 112.1608 100.3675 113.4421 107.7127 112.0599 111.4407 111.2989 103.8873 109.4088 109.3621 113.4832 113.0396 107.5561 119.0046 121.1919 119.7917 119.783 119.8122 120.3864 119.9827 120.4305 119.5867 119.9873 120.1124 119.8988 119.1686 121.2456 119.5831 119.2764 120.4654 120.2579 120.1703 119.8498 119.9798 120.19 119.7856 120.0244 119.8775 120.0637 120.0588 120.8125 119.3056 119.8819 120.7227 119.4585 119.8188 119.6331 120.2522 120.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 2 2 2 7 7 7 2 2 4 4 1 2 2 2 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 4 4 4 4 4 4 7 7 7 7 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 3 5 6 18 5 6 18 10 11 10 11 5 4 19 20 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 12 21 12 21 13 22 13 22 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 3.4438 176.7085 -3.8282 115.8736 -120.4775 -176.8451 -57.1433 66.5056 -178.6329 2.9178 -6.4888 175.0619 -1.2712 -1.3081 -122.7961 119.6361 2.9468 121.6739 -115.4954 -117.751 0.9762 123.8069 116.7837 -124.4891 -1.6584 137.5788 -43.6731 -109.6308 69.1174 15.9123 -165.3395 178.716 -1.2043 -0.0501 -179.9704 -178.8901 1.5542 -0.1516 -179.7074 -178.2991 2.2959 0.1412 -179.2638 178.2683 -1.5429 -0.1715 -179.9827 0.1723 -179.9234 -179.9067 -0.0024 0.232 -179.6915 179.7887 -0.1347 -0.012 -179.9391 179.4031 -0.524 0.0728 -179.935 179.8845 -0.1234 -0.0926 179.8258 -179.9968 -0.0783 -0.1099 179.9716 179.8133 -0.1051 -0.0857 179.9706 179.8409 -0.1027 0.0547 179.9985 -179.9373 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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= 7663 LenP2D= 25812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00336 0.00696 0.01176 0.01489 0.01756 0.01970 0.02028 0.02042 0.02063 0.02087 0.02088 0.02100 0.02105 0.02107 0.02110 0.02113 0.02115 0.02117 0.02124 0.02130 0.02140 0.02196 0.04095 0.04870 0.05379 0.05777 0.06507 0.10740 0.11156 0.13008 0.15877 0.15969 0.15984 0.16000 0.16000 0.16000 0.16001 0.16005 0.16028 0.16060 0.21188 0.21953 0.22001 0.22019 0.22037 0.22900 0.23452 0.24008 0.24718 0.25910 0.26384 0.29567 0.30565 0.32006 0.32458 0.32989 0.33116 0.34728 0.34789 0.34827 0.34857 0.34881 0.34929 0.34970 0.34998 0.35222 0.35584 0.40679 0.40898 0.41677 0.41689 0.41992 0.42690 0.44969 0.45260 0.45475 0.45837 0.45968 0.46177 0.46436 0.47002 0.49625 0.66710 RFO step: Lambda=-5.89659680D-08. 1 2 0.00096840 0.00000055 0.00000030 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D74 D75 D76 D77 D78 D79 2.66639 2.82961 2.67677 2.44538 2.88053 2.96259 2.88480 2.09119 2.08312 2.08525 2.67615 2.67823 2.68493 2.68909 2.67084 2.07474 2.66713 2.07233 2.66763 2.06685 2.66072 2.06461 2.67147 2.07061 2.67431 2.07042 2.07030 2.66932 2.07080 2.67631 2.07094 2.06919 1.95952 2.10233 2.21991 1.95594 1.91439 1.73803 1.98622 1.91072 1.98025 1.93472 1.90843 1.85295 1.89318 1.87958 1.96428 1.97318 1.89694 2.09384 2.10793 2.08067 2.09843 2.09707 2.08764 2.10355 2.08877 2.09086 2.10013 2.08850 2.09445 2.09200 2.10394 2.08704 2.08937 2.08099 2.11282 2.09476 2.09298 2.09544 2.09873 2.09081 2.09364 2.08851 2.09717 2.09749 2.10815 2.07886 2.09616 2.11135 2.07819 2.09364 2.07786 2.10268 2.10265 0.04010 -3.04821 -0.07390 2.03876 -2.10318 3.01002 -1.16051 0.98074 3.12308 -0.00771 0.04340 -3.08739 0.01770 -0.06459 -2.17956 2.05358 0.07878 2.14739 -1.97820 -2.03820 0.03042 2.18801 2.08978 -2.12479 0.03280 2.46383 -0.71961 -1.84820 1.25154 0.32133 -2.86211 3.09401 -0.04548 -0.00638 3.13731 -3.09716 0.06020 0.00290 -3.12293 -3.12878 0.03492 0.00207 -3.11741 3.13169 -0.00614 0.00084 -3.13700 0.00485 -3.14154 -3.13885 -0.00205 0.00213 -3.13492 3.12790 -0.00915 -0.00298 -3.13883 3.11672 -0.01914 -0.00290 3.14146 3.13487 -0.00396 0.00023 3.13676 -3.13656 -0.00003 -0.00370 -3.14023 3.13335 -0.00319 0.00095 -3.13922 3.13675 -0.00342 0.00201 -3.14101 3.14081 -0.00220 0.00004 0.00005 0.00000 0.00007 -0.00001 0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00001 0.00003 0.00000 0.00006 -0.00015 -0.00005 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00001 0.00002 -0.00005 0.00002 0.00004 0.00013 -0.00014 -0.00007 -0.00004 -0.00010 0.00010 0.00003 0.00006 0.00012 -0.00011 -0.00002 -0.00002 -0.00002 0.00005 -0.00007 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00007 -0.00017 -0.00010 -0.00004 -0.00007 0.00016 0.00021 0.00019 -0.00038 -0.00036 -0.00066 -0.00064 0.00001 -0.00008 -0.00006 -0.00005 0.00011 0.00004 0.00007 0.00015 0.00008 0.00012 -0.00002 -0.00009 -0.00006 -0.00009 -0.00017 -0.00014 -0.00022 0.00002 -0.00006 -0.00009 -0.00014 -0.00001 -0.00006 0.00008 0.00012 0.00000 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00009 0.00015 -0.00002 0.00004 0.00000 0.00006 -0.00010 0.00000 -0.00001 -0.00001 0.00009 -0.00003 0.00000 0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00009 0.00015 0.00004 0.00002 -0.00012 0.00012 -0.00015 0.00007 -0.00005 0.00008 -0.00005 0.00000 -0.00007 0.00008 -0.00014 0.00020 -0.00007 -0.00009 0.00013 -0.00004 0.00005 -0.00005 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00007 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00035 0.00021 0.00013 0.00031 0.00032 0.00029 0.00046 0.00048 -0.00018 -0.00033 -0.00035 -0.00049 -0.00068 0.00075 0.00073 0.00062 -0.00049 -0.00042 -0.00036 -0.00059 -0.00052 -0.00046 -0.00066 -0.00059 -0.00053 0.00113 0.00105 0.00127 0.00119 0.00122 0.00114 -0.00022 -0.00022 -0.00014 -0.00014 0.00019 0.00018 0.00011 0.00010 -0.00013 -0.00014 0.00001 0.00000 0.00010 0.00011 -0.00005 -0.00003 0.00010 0.00005 0.00010 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00006 -0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 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-0.00029 -0.00044 -0.00044 -0.00035 -0.00068 -0.00068 -0.00059 0.00104 0.00088 0.00114 0.00097 0.00124 0.00107 -0.00030 -0.00036 -0.00015 -0.00021 0.00028 0.00031 0.00011 0.00014 -0.00011 -0.00011 0.00001 0.00001 0.00004 0.00006 -0.00008 -0.00006 0.00008 0.00006 0.00014 0.00012 -0.00001 0.00001 -0.00004 -0.00002 0.00008 0.00002 0.00008 0.00002 0.00006 0.00003 0.00003 0.00001 0.00002 0.00003 0.00004 0.00006 -0.00005 -0.00007 -0.00008 -0.00009 -0.00010 -0.00008 -0.00005 -0.00002 0.00004 0.00001 0.00006 0.00003 2.66650 2.82985 2.67674 2.44546 2.88053 2.96271 2.88455 2.09114 2.08313 2.08521 2.67626 2.67822 2.68495 2.68917 2.67083 2.07476 2.66718 2.07233 2.66766 2.06690 2.66074 2.06460 2.67151 2.07063 2.67432 2.07042 2.07032 2.66935 2.07081 2.67633 2.07095 2.06921 1.95946 2.10241 2.21991 1.95598 1.91439 1.73800 1.98620 1.91050 1.98047 1.93460 1.90856 1.85302 1.89315 1.87951 1.96426 1.97309 1.89708 2.09364 2.10819 2.08060 2.09834 2.09721 2.08759 2.10360 2.08869 2.09089 2.10015 2.08847 2.09446 2.09203 2.10387 2.08707 2.08939 2.08088 2.11290 2.09475 2.09299 2.09543 2.09875 2.09077 2.09366 2.08849 2.09716 2.09753 2.10815 2.07887 2.09615 2.11136 2.07818 2.09365 2.07785 2.10265 2.10269 0.04051 -3.04817 -0.07387 2.03902 -2.10292 3.01047 -1.15983 0.98142 3.12251 -0.00840 0.04239 -3.08852 0.01702 -0.06392 -2.17889 2.05414 0.07840 2.14701 -1.97849 -2.03864 0.02997 2.18766 2.08909 -2.12548 0.03221 2.46487 -0.71873 -1.84706 1.25252 0.32257 -2.86104 3.09371 -0.04584 -0.00653 3.13710 -3.09688 0.06051 0.00301 -3.12279 -3.12889 0.03481 0.00208 -3.11740 3.13173 -0.00608 0.00076 -3.13706 0.00493 -3.14148 -3.13870 -0.00193 0.00211 -3.13492 3.12786 -0.00917 -0.00290 -3.13881 3.11680 -0.01911 -0.00284 3.14149 3.13490 -0.00395 0.00025 3.13680 -3.13652 0.00003 -0.00375 -3.14030 3.13327 -0.00328 0.00085 -3.13929 3.13670 -0.00344 0.00205 -3.14100 3.14087 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.004200 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043019e-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 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 4 7 3 5 5 6 18 19 20 8 9 10 11 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.411 1.4974 1.4165 1.294 1.5243 1.5677 1.5266 1.1066 1.1023 1.1035 1.4162 1.4173 1.4208 1.423 1.4133 1.0979 1.4114 1.0966 1.4116 1.0937 1.408 1.0925 1.4137 1.0957 1.4152 1.0956 1.0956 1.4125 1.0958 1.4162 1.0959 1.095 -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 = -0.0001|-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 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 2 2 4 1 2 1 1 1 5 5 6 3 3 3 4 4 19 4 4 8 1 1 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 1 2 3 4 4 4 4 4 4 5 5 5 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 4 7 7 3 5 5 6 18 6 18 18 4 19 20 19 20 20 8 9 9 10 11 11 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 112.2723 120.4544 127.1917 112.0671 109.6863 99.582 113.8019 109.4759 113.4597 110.8512 109.3451 106.1662 108.4713 107.6919 112.545 113.0546 108.6868 119.9681 120.7753 119.2138 120.2312 120.153 119.6129 120.5247 119.6775 119.7977 120.3283 119.6624 120.0032 119.8627 120.5467 119.5786 119.7121 119.2317 121.0558 120.0211 119.9187 120.0597 120.2481 119.7949 119.9565 119.6629 120.1592 120.1772 120.7881 119.1101 120.101 120.9715 119.0717 119.9567 119.0524 120.4746 120.473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 7 2 2 2 7 7 7 2 2 4 4 1 2 2 2 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 4 4 9 9 4 4 8 8 1 1 11 11 1 1 10 10 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 4 4 4 4 4 4 7 7 7 7 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 3 3 5 6 18 5 6 18 10 11 10 11 5 4 19 20 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 12 21 12 21 13 22 13 22 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 2.2973 -174.6494 -4.2342 116.8122 -120.5032 172.4616 -66.4921 56.1925 178.9393 -0.4418 2.4867 -176.8943 1.014 -3.7007 -124.8795 117.6612 4.5136 123.0365 -113.3424 -116.7802 1.7427 125.3638 119.7354 -121.7417 1.8795 141.167 -41.2308 -105.894 71.7082 18.4107 -163.9871 177.2739 -2.6058 -0.3657 179.7546 -177.4542 3.4492 0.1659 -178.9307 -179.2658 2.001 0.1186 -178.6146 179.4329 -0.352 0.048 -179.7369 0.2777 -179.9969 -179.8427 -0.1174 0.1218 -179.618 179.2154 -0.5244 -0.1708 -179.8419 178.5747 -1.0964 -0.1662 179.9923 179.6147 -0.2268 0.0131 179.7233 -179.7119 -0.0017 -0.2119 -179.9221 179.5275 -0.1827 0.0545 -179.8638 179.7223 -0.196 0.1153 -179.9664 179.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379432 0.000000 2.195221 1.245402 0.000000 1.520546 2.377298 2.413195 0.000000 2.365199 2.287711 1.505898 1.558569 0.000000 2.533016 3.448089 3.490381 1.509337 2.544454 0.000000 1.424754 2.468092 3.535403 2.627836 3.765252 3.208747 0.000000 3.713289 4.746724 4.721332 2.510003 3.533217 1.403011 4.195195 0.000000 3.005295 3.638447 3.755175 2.536842 3.201055 1.401999 3.520613 2.426656 0.000000 2.450687 3.734184 4.641246 3.027019 4.479593 3.204561 1.408141 3.756918 3.698217 0.000000 2.453662 2.885430 4.120914 3.892189 4.765442 4.495395 1.411167 5.559087 4.535350 2.446333 0.000000 4.869158 5.867922 5.850363 3.798647 4.711497 2.425072 5.190409 1.397464 2.797965 4.618340 6.471469 0.000000 4.353757 5.015952 5.105416 3.816356 4.469693 2.424329 4.661295 2.797602 1.397553 4.567991 5.616432 2.420850 0.000000 5.129691 5.981198 6.011972 4.310521 5.096086 2.801528 5.387277 2.423571 2.423721 4.971617 6.497854 1.398639 1.398446 0.000000 3.721895 4.886136 5.907922 4.423519 5.861856 4.482094 2.418881 4.889091 4.802158 1.396756 2.802707 5.536790 5.456904 5.796731 0.000000 3.722049 4.278185 5.510962 5.046280 6.078204 5.467794 2.419880 6.362458 5.464393 2.804819 1.393331 7.138238 6.349842 7.133920 2.417883 0.000000 4.223271 5.112860 6.278053 5.269268 6.547718 5.471309 2.798829 6.090417 5.585372 2.429352 2.427914 6.742558 6.287728 6.833398 1.397051 1.400064 0.000000 2.143611 3.107316 3.164132 1.117579 2.225202 2.180020 2.964253 2.620959 3.451918 3.049857 4.280164 4.012561 4.596998 4.821738 4.389223 5.306531 5.359698 0.000000 3.167975 3.036771 2.145780 2.243461 1.108016 2.595396 4.506054 3.507389 2.957106 5.147714 5.500064 4.451943 4.035913 4.673012 6.520555 6.796616 7.241614 3.018850 0.000000 3.116868 3.016079 2.143794 2.236558 1.106162 3.335062 4.479721 4.033333 4.198560 5.113948 5.485348 5.276645 5.405141 5.860291 6.490502 6.781112 7.218995 2.400290 1.786253 0.000000 4.009262 5.081945 5.013959 2.713290 3.723027 2.168142 4.503870 1.088655 3.416644 3.969375 5.913026 2.154155 3.886227 3.406799 5.087450 6.696909 6.358124 2.365073 3.877493 3.940519 0.000000 2.750058 3.039085 3.244604 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3.226121 1.106613 2.217522 2.161993 2.909302 2.631979 3.445680 3.007775 4.226787 4.039092 4.608144 4.848462 4.349466 5.256939 5.321959 0.000000 3.141886 3.060782 2.145557 2.235652 1.102341 2.626341 4.514823 3.505613 3.046636 5.189699 5.525987 4.472145 4.121355 4.730567 6.590066 6.851682 7.321901 2.983036 0.000000 3.075279 3.008095 2.136232 2.242843 1.103468 3.381921 4.389009 4.075943 4.276417 5.063612 5.369209 5.339608 5.493032 5.944421 6.432381 6.670435 7.139646 2.394059 1.792276 0.000000 4.048091 5.158409 5.078077 2.747614 3.733151 2.179569 4.589133 1.097906 3.439507 4.097222 6.012028 2.178343 3.919085 3.441965 5.244677 6.831368 6.522262 2.381189 3.845371 3.957631 0.000000 2.716899 3.079593 3.339208 2.765256 3.230893 2.179339 3.372395 3.437975 1.096628 3.926133 4.183567 3.922363 2.177732 3.444010 5.046814 5.242669 5.624007 3.801386 3.081119 4.322661 4.345692 0.000000 2.704863 4.111153 4.817916 2.693535 4.252449 2.696339 2.189640 2.991206 3.471788 1.093731 3.453875 3.927191 4.299765 4.497093 2.171003 3.916465 3.440688 2.496231 4.854286 4.774611 3.087112 3.870230 0.000000 2.681833 2.481025 3.746077 4.178153 4.677394 5.028098 2.176474 6.261820 5.019719 3.443591 1.092543 7.279617 6.238510 7.272614 3.919373 2.182482 3.451935 4.651274 5.450554 5.302977 6.605772 4.318734 4.352810 0.000000 5.866095 6.949979 6.885430 4.725125 5.619389 3.447452 6.248321 2.177840 3.921520 5.581909 7.599736 1.095721 3.440206 2.179654 6.474940 8.261568 7.781233 4.722790 5.333823 6.062443 2.505457 5.018061 4.581791 8.248102 0.000000 5.038048 5.580733 5.721281 4.732767 5.295630 3.444301 5.416590 3.916776 2.174656 5.456991 6.252900 3.439164 1.095617 2.179810 6.315923 7.004653 7.045533 5.573450 4.808012 6.303723 5.014673 2.504176 5.141509 6.559323 4.346797 0.000000 6.244571 7.117726 7.139190 5.461208 6.221373 3.935484 6.578349 3.442178 3.443624 6.143394 7.703246 2.180586 2.182132 1.095557 6.943518 8.340659 8.012872 5.923299 5.715813 6.991167 4.347507 4.348746 5.433455 8.236304 2.512942 2.512983 0.000000 4.624714 5.873825 6.866186 5.083459 6.594691 5.062826 3.439235 5.253798 5.492480 2.167646 3.922675 5.844823 6.055127 6.222893 1.095820 3.435216 2.179152 4.853622 7.253908 7.102810 5.325257 5.725098 2.484713 5.015133 6.321360 6.662358 6.932880 0.000000 4.621912 4.888792 6.177703 6.013651 6.890545 6.609061 3.436964 7.608643 6.578766 3.918842 2.164009 8.466524 7.549050 8.442428 3.433734 1.095892 2.180994 6.254091 7.677180 7.486021 7.908352 6.035282 5.012338 2.504203 9.324216 7.798537 9.284565 4.345632 0.000000 5.353599 6.189196 7.416430 6.371160 7.653590 6.640593 3.937160 7.233828 6.783672 3.447970 3.449004 7.906733 7.491523 8.028187 2.182440 2.185762 1.094967 6.347525 8.409689 8.216209 7.425333 6.613708 4.343762 4.357449 8.552986 7.859276 8.751256 2.517447 2.518771 0.000000 0.6826797 0.3668609 0.2766575 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= 194 194 194 194 194 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 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= 7625 LenP2D= 25596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.23D-04 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.277842070221 -704.299433326341 -0.021591256120 -704.450729695956 -0.151296369615 -703.868026112437 0.582703583519 -704.471893685831 -0.603867573394 -704.533081131965 -0.061187446134 -704.533876003362 -0.000794871397 -704.533936172338 -0.000060168976 -704.533956672912 -0.000020500575 -704.533964357864 -0.000007684952 -704.533964018375 0.000000339489 -704.533964613325 -0.000000594951 -704.533964846504 -0.000000233178 -704.533964932334 -0.000000085830 -704.533964935299 -0.000000002965 -704.533964935382 -0.000000000083 -704.533964935405 -0.000000000023 -704.533964935424 -0.000000000019 -704.533964935 18 7.016600292248e+02 -3.877451448023e+03 1.351268507503e+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. 6.27092994e-01 1.21601701e+00 7.12530623e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009953912 0.021061098 0.010887285 -0.049886462 0.013465884 -0.025089889 0.045231139 -0.045500547 0.007126165 -0.008078503 0.002598420 0.007289421 -0.000798514 0.003006098 0.006229767 -0.007401871 -0.002775029 0.008709213 0.011584162 -0.016081358 0.003318562 0.000087690 0.000818069 0.003576777 -0.002111490 -0.005238785 -0.005569095 0.003724639 -0.000141856 0.003629338 0.001451031 -0.008784729 -0.003235581 0.004594557 0.006786278 0.007187178 0.001443275 -0.000923051 -0.010098482 0.006550705 0.008641744 -0.002925076 0.000289177 0.009064494 0.004650272 -0.006958997 -0.001843948 -0.006055208 -0.008363616 0.007258068 -0.002347216 0.004822825 0.000604515 -0.006480881 -0.004101706 0.000443732 -0.000316425 -0.001714676 -0.000340204 -0.002226456 -0.002062932 -0.001430238 0.005409576 -0.002122970 -0.002407310 -0.002427146 0.003154515 0.000476425 0.002308547 0.002037001 -0.002182183 0.000621559 0.001815192 0.003164903 0.002875930 0.000804971 0.000528160 -0.004005039 0.002578141 0.003599930 -0.001407245 0.000214654 0.003516948 0.001790086 -0.002572410 -0.001279327 -0.002391650 -0.004163439 0.003893798 -0.001034287 0.049886462 0.010539664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.542379741854 -704.542398313232 -0.000018571378 -704.542398334410 -0.000000021178 -704.542398443509 -0.000000109099 -704.542398489586 -0.000000046076 -704.542398495035 -0.000000005449 -704.542398495709 -0.000000000674 -704.542398495748 -0.000000000039 -704.542398495777 -0.000000000029 -704.542398496 9 7.009997645417e+02 -3.848437131703e+03 1.337173038648e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.079654 -14.064348 -14.033999 -9.968979 -9.955194 -9.940275 -9.929678 -9.919396 -9.918809 -9.917402 -9.916999 -9.915532 -9.907380 -9.906711 -9.905866 -9.901560 -9.901007 -1.001401 -0.851218 -0.793243 -0.767951 -0.743931 -0.686828 -0.684228 -0.676780 -0.674381 -0.604040 -0.585083 -0.561520 -0.553897 -0.534859 -0.514872 -0.491642 -0.478837 -0.448890 -0.440551 -0.427892 -0.410281 -0.407435 -0.399135 -0.388449 -0.384870 -0.378629 -0.373524 -0.368006 -0.363782 -0.333568 -0.324125 -0.318341 -0.317674 -0.311793 -0.303940 -0.283519 -0.257689 -0.242213 -0.237980 -0.226131 -0.216533 -0.184788 -0.078092 -0.052632 -0.050520 -0.035959 -0.018520 0.057212 0.071702 0.085752 0.085930 0.093839 0.103688 0.112480 0.116697 0.122847 0.128117 0.133321 0.135548 0.138996 0.146728 0.148565 0.157076 0.160587 0.173054 0.181079 0.199319 0.210093 0.217104 0.228747 0.229253 0.234637 0.250581 0.260051 0.264217 0.272381 0.279901 0.283667 0.291919 0.298892 0.308180 0.312359 0.324462 0.334529 0.337885 0.342053 0.347508 0.353819 0.357312 0.360301 0.373375 0.375394 0.380058 0.382179 0.386973 0.394760 0.397848 0.407803 0.413704 0.420109 0.424674 0.430530 0.442946 0.444794 0.452575 0.464142 0.472765 0.486799 0.492424 0.503267 0.519452 0.535650 0.539706 0.551155 0.573295 0.590200 0.603427 0.612457 0.615183 0.628048 0.634060 0.640611 0.645575 0.660209 0.668467 0.697765 0.704653 0.714861 0.743914 0.764066 0.853060 0.866055 0.892408 0.899277 0.911480 0.914448 0.931689 0.956807 0.965453 0.983275 0.997316 1.006629 1.018915 1.036726 1.060577 1.072424 1.096804 1.110849 1.126033 1.149370 1.169442 1.208156 1.246140 1.287050 1.302480 1.307685 1.354026 1.364985 1.467862 1.492805 1.502027 1.585935 22.276593 22.315663 22.508484 22.545073 22.554307 22.560439 22.574367 22.625076 22.634764 22.654149 22.673778 22.687972 22.766390 22.775777 31.313894 31.516271 31.544038 22.047327 22.044205 22.047166 15.957688 15.956630 15.955564 15.954921 15.954780 15.955901 15.955719 15.956233 15.954558 15.955891 15.954719 15.955992 15.954587 15.956192 1.995501 2.009337 1.499377 1.577446 1.595117 1.612023 1.707748 1.645392 1.692446 1.583912 1.746676 1.427673 1.500359 1.553096 1.579412 1.221673 1.048686 1.255271 1.280086 1.482914 1.287646 1.374495 1.280341 1.462664 1.203458 1.270030 1.205016 1.300129 1.381164 1.056798 1.261621 1.350332 1.338010 1.370720 1.384677 1.796202 1.372375 1.455830 1.159049 1.175464 1.870428 1.611219 2.023377 1.430803 1.412073 1.396484 1.643363 1.609347 1.727746 1.423380 1.461910 1.465515 1.706426 1.753785 1.295677 1.279228 1.493245 1.267910 1.318079 1.312280 1.369266 1.335433 1.524248 1.392537 1.664546 1.433157 0.966685 1.369894 1.196139 1.176621 1.429541 1.384280 1.326444 1.279163 1.266966 1.303202 1.580358 1.652602 1.578445 1.580845 1.658585 2.043885 1.553933 1.678942 1.718516 1.590774 1.920084 1.910015 2.014349 1.953991 1.744668 1.858746 1.768163 1.545480 1.710789 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15931 0.83080 0.83071 0.76172 1.01727 0.94414 1.07447 0.23481 0.13314 0.29681 1.16029 0.82973 0.93678 0.83413 0.99441 0.82020 0.94535 0.15887 0.08186 0.24362 1.16017 0.82992 0.92100 0.83717 0.85217 1.05636 0.88246 0.07377 0.27460 0.16991 1.17434 0.81399 0.72891 0.65126 0.81199 0.90217 0.88990 0.07819 0.04764 0.18293 1.17438 0.81405 0.74111 0.68914 0.92419 0.81897 0.89030 0.18448 0.13156 0.19588 1.17440 0.81397 0.75688 0.38291 0.81731 0.84881 0.91950 0.07761 -0.00629 -0.28446 1.17438 0.81413 0.76848 0.29571 0.83490 0.88172 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0.51609 0.26020 0.51590 0.25782 0.51579 0.25564 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.283178 -0.005248 -0.057535 -0.281318 -0.564062 0.499347 0.415599 -0.439335 -0.347523 -0.334439 -0.380818 -0.220330 -0.229752 -0.241373 -0.229510 -0.199939 -0.259209 0.261963 0.263209 0.253725 0.232858 0.249934 0.248535 0.278404 0.228980 0.230224 0.232235 0.223708 0.226278 0.228571 0.00000 6.19943250e-01 1.18419817e+00 7.83892705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5757 3.0099 1.9925 3.9386 -92.6644 -106.6466 -92.0222 1.4474 3.3765 -2.5390 4.4467 -9.5355 5.0889 1.4474 3.3765 -2.5390 -17.8472 64.3319 3.6033 7.4143 26.2879 -25.3603 13.6121 -1.7200 19.9384 -7.7393 -3251.3214 -1892.7697 -551.3647 -96.0070 -131.3009 -90.9249 -33.9561 -216.0493 -2.1056 -722.8471 -615.7844 -357.9283 1.6186 -58.9075 -10.8033 0 -704.5423985 7.643E-9 2.709E-5 3.305982,-7.0894245,3.7834425,1.0761264,2.5103778,-1.8876941 C01 [X(C14H13N3)] 0.6199433 1.1841982 0.7838927 @ -0.000067543 0.000050630 0.000006215 -0.000022354 0.000009974 -0.000046522 0.000037020 -0.000056208 0.000045546 0.000119089 0.000084394 0.000022360 0.000019093 -0.000033040 0.000009615 -0.000078110 -0.000082179 -0.000052193 0.000029930 -0.000029492 0.000016221 0.000033238 0.000021862 0.000012082 0.000005824 0.000017688 0.000006682 -0.000013534 -0.000000629 0.000005019 -0.000043401 0.000018723 -0.000025454 -0.000002420 -0.000014229 0.000010158 0.000007937 0.000005898 0.000002159 -0.000001168 -0.000001282 -0.000019716 0.000005664 0.000007664 0.000005226 0.000002630 0.000007186 0.000012040 -0.000006923 -0.000003978 0.000002712 -0.000014002 -0.000013812 -0.000011985 -0.000001773 0.000000524 -0.000015031 -0.000011970 0.000003639 -0.000013273 -0.000004125 -0.000003570 -0.000001936 -0.000008265 0.000001659 -0.000001166 0.000011920 -0.000003073 0.000009479 0.000003944 0.000005949 0.000010598 0.000006775 -0.000002439 -0.000003989 -0.000007043 -0.000003387 -0.000006447 0.000003612 -0.000002381 -0.000003163 0.000003315 0.000002217 0.000006196 -0.000005087 0.000004103 0.000006530 -0.000002271 0.000007587 0.000012037 210.16989999999993 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000202502 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19927.inp" -scrdir="/scratch/" chk=000202502-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 000202502 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000185 0.000037 0.034352 0.011029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.882997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.7219355278 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 210.16989999999993 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410993 0.000000 2.244412 1.294040 0.000000 1.497364 2.415474 2.472248 0.000000 2.341238 2.308034 1.524309 1.567732 0.000000 2.533284 3.509153 3.565297 1.526572 2.587226 0.000000 1.416486 2.454257 3.561442 2.610124 3.735970 3.284191 0.000000 3.749174 4.826439 4.794853 2.548667 3.564882 1.416157 4.310858 0.000000 3.001235 3.696926 3.839739 2.559900 3.274500 1.417255 3.629471 2.444029 0.000000 2.460024 3.752015 4.701208 3.037634 4.486449 3.306346 1.420805 3.917890 3.824558 0.000000 2.460966 2.846493 4.128780 3.884296 4.733992 4.600344 1.423004 5.701336 4.697724 2.457994 0.000000 4.922932 5.961940 5.932722 3.851980 4.760697 2.456876 5.361132 1.413349 2.825806 4.844537 6.687021 0.000000 4.375965 5.087302 5.188932 3.856307 4.545589 2.453720 4.825124 2.821183 1.411387 4.764137 5.849637 2.445697 0.000000 5.178684 6.072773 6.099620 4.365711 5.165130 2.839928 5.579264 2.448541 2.450935 5.213147 6.753801 1.413681 1.415182 0.000000 3.747087 4.905390 5.973940 4.448743 5.879251 4.620542 2.451283 5.093821 4.987274 1.411650 2.826889 5.839260 5.741141 6.134973 0.000000 3.743457 4.254345 5.534360 5.056307 6.064875 5.608130 2.448165 6.551118 5.674385 2.822968 1.407994 7.424084 6.657705 7.474105 2.438018 0.000000 4.258635 5.120345 6.334304 5.299351 6.561625 5.631948 2.842194 6.310827 5.811352 2.455475 2.457747 7.071513 6.624016 7.215930 1.412540 1.416242 0.000000 2.138133 3.153026 3.226121 1.106613 2.217522 2.161993 2.909302 2.631979 3.445680 3.007774 4.226786 4.039092 4.608144 4.848462 4.349466 5.256939 5.321958 0.000000 3.141886 3.060781 2.145557 2.235652 1.102341 2.626341 4.514823 3.505612 3.046636 5.189699 5.525988 4.472145 4.121355 4.730567 6.590067 6.851682 7.321901 2.983037 0.000000 3.075280 3.008095 2.136231 2.242843 1.103468 3.381921 4.389010 4.075943 4.276417 5.063612 5.369209 5.339607 5.493033 5.944420 6.432382 6.670435 7.139647 2.394060 1.792275 0.000000 4.048091 5.158410 5.078077 2.747614 3.733151 2.179569 4.589133 1.097906 3.439506 4.097222 6.012028 2.178343 3.919085 3.441965 5.244678 6.831368 6.522262 2.381190 3.845371 3.957631 0.000000 2.716899 3.079593 3.339208 2.765256 3.230893 2.179339 3.372395 3.437975 1.096628 3.926133 4.183567 3.922363 2.177733 3.444009 5.046814 5.242669 5.624007 3.801386 3.081119 4.322661 4.345691 0.000000 2.704864 4.111154 4.817917 2.693536 4.252450 2.696340 2.189641 2.991207 3.471787 1.093731 3.453875 3.927191 4.299765 4.497093 2.171004 3.916465 3.440688 2.496231 4.854287 4.774611 3.087113 3.870231 0.000000 2.681833 2.481025 3.746078 4.178153 4.677394 5.028098 2.176474 6.261820 5.019719 3.443591 1.092544 7.279617 6.238511 7.272613 3.919373 2.182482 3.451935 4.651274 5.450553 5.302977 6.605772 4.318734 4.352811 0.000000 5.866095 6.949980 6.885431 4.725125 5.619389 3.447452 6.248322 2.177841 3.921520 5.581909 7.599736 1.095721 3.440206 2.179655 6.474941 8.261568 7.781233 4.722790 5.333823 6.062444 2.505457 5.018061 4.581791 8.248103 0.000000 5.038048 5.580732 5.721281 4.732767 5.295629 3.444301 5.416590 3.916776 2.174656 5.456991 6.252900 3.439164 1.095616 2.179810 6.315924 7.004653 7.045533 5.573449 4.808012 6.303723 5.014673 2.504176 5.141510 6.559323 4.346797 0.000000 6.244570 7.117726 7.139190 5.461208 6.221372 3.935484 6.578350 3.442178 3.443624 6.143393 7.703246 2.180586 2.182131 1.095557 6.943518 8.340658 8.012872 5.923299 5.715813 6.991167 4.347507 4.348745 5.433455 8.236304 2.512942 2.512983 0.000000 4.624713 5.873825 6.866186 5.083459 6.594690 5.062826 3.439235 5.253798 5.492479 2.167646 3.922675 5.844823 6.055127 6.222892 1.095819 3.435216 2.179152 4.853621 7.253907 7.102810 5.325256 5.725098 2.484712 5.015132 6.321360 6.662357 6.932879 0.000000 4.621912 4.888793 6.177704 6.013651 6.890546 6.609062 3.436964 7.608643 6.578766 3.918842 2.164009 8.466524 7.549050 8.442427 3.433734 1.095892 2.180995 6.254091 7.677180 7.486022 7.908353 6.035282 5.012338 2.504204 9.324216 7.798537 9.284565 4.345632 0.000000 5.353598 6.189196 7.416430 6.371160 7.653589 6.640593 3.937160 7.233828 6.783671 3.447970 3.449004 7.906732 7.491523 8.028186 2.182440 2.185761 1.094967 6.347524 8.409688 8.216209 7.425333 6.613707 4.343761 4.357448 8.552986 7.859275 8.751255 2.517447 2.518771 0.000000 C14H13N3 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 0 210.16989999999993 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,16.2/rA:30NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6826797 0.3668609 0.2766575 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= 7625 LenP2D= 25596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.23D-04 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.297071510123 -704.257793408261 0.039278101862 -704.474627784571 -0.216834376310 -704.506821095535 -0.032193310964 -704.530413785365 -0.023592689830 -704.539291312612 -0.008877527247 -704.542195681441 -0.002904368829 -704.542354301949 -0.000158620509 -704.542372426741 -0.000018124792 -704.542407058331 -0.000034631590 -704.542406666145 0.000000392186 -704.542407585405 -0.000000919260 -704.542407632657 -0.000000047252 -704.542407742791 -0.000000110133 -704.542407760298 -0.000000017507 -704.542407760484 -0.000000000186 -704.542407760508 -0.000000000024 -704.542407760519 -0.000000000011 -704.542407761 18 7.009996865598e+02 -3.848436899691e+03 1.337172869843e+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=190201987. 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= 8.69D-15 1.08D-09 XBig12= 5.00D+02 1.27D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.31D+02 2.96D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 5.14D-01 6.46D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 2.75D-04 1.51D-03. 67 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 6.45D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 5.74D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.38D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.530 7.558 183.558 -15.478 9.743 127.028 345.393 24.297 401.464 -45.348 42.068 264.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1977.500S Tue Nov 7 17:38:38 2017 -14.07965 -14.06435 -14.03400 -9.96898 -9.95520 -9.94027 -9.92968 -9.91940 -9.91881 -9.91740 -9.91700 -9.91553 -9.90738 -9.90672 -9.90587 -9.90157 -9.90101 -1.00140 -0.85122 -0.79324 -0.76796 -0.74393 -0.68683 -0.68423 -0.67678 -0.67438 -0.60404 -0.58508 -0.56152 -0.55390 -0.53486 -0.51487 -0.49164 -0.47884 -0.44889 -0.44055 -0.42789 -0.41028 -0.40744 -0.39914 -0.38845 -0.38487 -0.37863 -0.37353 -0.36801 -0.36378 -0.33357 -0.32413 -0.31834 -0.31768 -0.31179 -0.30394 -0.28352 -0.25769 -0.24222 -0.23799 -0.22613 -0.21653 -0.18479 -0.07809 -0.05264 -0.05052 -0.03596 -0.01852 0.05719 0.07170 0.08575 0.08593 0.09384 0.10369 0.11247 0.11669 0.12285 0.12810 0.13332 0.13554 0.13899 0.14671 0.14857 0.15706 0.16057 0.17305 0.18108 0.19931 0.21008 0.21707 0.22872 0.22924 0.23460 0.25057 0.26001 0.26421 0.27235 0.27988 0.28366 0.29190 0.29885 0.30817 0.31234 0.32442 0.33452 0.33786 0.34204 0.34746 0.35383 0.35731 0.36031 0.37341 0.37540 0.38003 0.38218 0.38699 0.39475 0.39783 0.40780 0.41369 0.42012 0.42461 0.43051 0.44292 0.44477 0.45257 0.46411 0.47276 0.48679 0.49242 0.50325 0.51945 0.53567 0.53969 0.55115 0.57328 0.59021 0.60341 0.61246 0.61518 0.62802 0.63404 0.64060 0.64554 0.66024 0.66844 0.69777 0.70463 0.71483 0.74393 0.76405 0.85308 0.86607 0.89243 0.89926 0.91148 0.91444 0.93168 0.95680 0.96545 0.98329 0.99729 1.00661 1.01888 1.03669 1.06057 1.07237 1.09675 1.11084 1.12602 1.14937 1.16944 1.20815 1.24616 1.28704 1.30247 1.30763 1.35400 1.36495 1.46786 1.49282 1.50201 1.58592 22.27659 22.31566 22.50848 22.54507 22.55430 22.56043 22.57436 22.62507 22.63476 22.65415 22.67378 22.68796 22.76639 22.77577 31.31390 31.51627 31.54404 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.283001 -0.005284 -0.057471 -0.281310 -0.564213 0.499427 0.415427 -0.439293 -0.347635 -0.334480 -0.380740 -0.220459 -0.229720 -0.241258 -0.229520 -0.199935 -0.259121 0.261944 0.263239 0.253765 0.232807 0.249984 0.248519 0.278361 0.229031 0.230225 0.232174 0.223725 0.226273 0.228542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.283001 -0.005284 -0.057471 -0.019366 -0.047209 0.499427 0.415427 -0.206486 -0.097651 -0.085961 -0.102380 0.008572 0.000504 -0.009084 -0.005795 0.026338 -0.030580 0.00000 8.90615982e-01 -1.05012131e+00 -7.10739074e-01 1.97529761e+02 7.55783715e+00 1.83557585e+02 -1.54775369e+01 9.74347947e+00 1.27027666e+02 -10.0536 -4.2408 -0.0008 -0.0007 -0.0005 7.5757 32.5708 38.4229 48.2998 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 32.5493 38.3901 48.2629 74.7029 119.0863 155.5397 186.4002 251.7005 272.9158 304.1750 362.1886 401.8450 407.8199 451.1241 476.6696 506.2923 545.5171 604.2644 612.8121 614.5140 665.1357 694.0230 705.0203 752.9937 758.5964 768.5857 807.5551 826.1193 834.0540 854.9821 877.4913 903.7463 922.8613 950.0781 969.9847 972.0376 978.9727 983.1772 989.9484 990.1717 998.8326 1015.9570 1020.2587 1031.6526 1036.4895 1085.3274 1095.5589 1141.6166 1172.1736 1173.9397 1187.9660 1191.1543 1211.2639 1247.9399 1259.5820 1295.3807 1327.1629 1339.9114 1347.3246 1381.2907 1388.1543 1408.7871 1444.6307 1449.1124 1458.6814 1482.7670 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