Gaussian 09 GINC-KIMIK2034 CBGUSER 000260561 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10781.inp" -scrdir="/scratch/" chk=000260561.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 000260561 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 5 6 7 8 9 10 7 19 11 12 20 21 22 23 13 24 14 25 15 26 16 27 17 28 17 29 18 30 18 31 32 33 1.4146 1.4118 1.4425 1.3924 1.4653 1.3937 1.4774 1.4039 1.4039 1.4271 1.0711 1.4037 1.4037 1.0699 1.1005 1.1 1.1005 1.397 1.0894 1.397 1.0894 1.3973 1.0888 1.3973 1.0888 1.399 1.0896 1.399 1.0896 1.3988 1.0885 1.3988 1.0885 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 2 2 3 1 1 5 1 1 7 1 1 9 2 2 7 2 2 11 3 3 5 3 3 3 21 21 22 4 4 13 4 4 14 6 6 15 6 6 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 6 6 7 8 8 9 10 10 7 19 19 11 12 12 5 20 20 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 18 30 30 18 31 31 14 32 32 16 33 33 108.6406 125.556 125.8035 107.5153 122.7666 129.7181 107.5043 122.2338 130.262 119.4377 119.4372 121.1249 108.1437 126.1815 125.6748 120.0132 120.0127 119.9702 108.1962 126.3835 125.4203 111.8406 111.1302 111.8421 107.2326 107.3023 107.2328 119.0237 120.2315 120.7439 119.0237 120.2316 120.7438 119.8487 119.7507 120.4002 119.8486 119.7496 120.4014 120.336 119.6967 119.9671 120.336 119.6966 119.9672 120.1646 119.8662 119.9691 120.1648 119.8671 119.9681 120.1557 119.922 119.9221 120.0031 119.999 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 8 8 1 1 1 7 7 7 1 1 10 10 1 1 9 9 2 2 19 19 2 2 12 12 2 2 11 11 4 4 24 24 4 4 25 25 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 10 9 10 7 19 7 19 11 12 11 12 5 20 5 20 21 22 23 21 22 23 13 24 13 24 14 25 14 25 3 20 3 20 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 18 30 18 30 18 31 18 31 14 32 14 32 13 32 13 32 16 33 16 33 15 33 15 33 -0.0066 -179.9999 179.9927 -0.0006 -0.0089 179.9996 179.9918 0.0003 90.072 -90.1163 -89.9288 89.8828 0.0193 -179.999 -179.9881 -0.0063 -90.3796 90.3486 89.6288 -89.643 0.0206 -179.9966 -179.9888 -0.0061 60.2018 -179.9924 -60.1853 -119.7876 0.0183 119.8253 179.7408 -0.604 -0.0676 179.5876 -179.7407 0.6038 0.0678 -179.5878 -0.025 179.992 179.9931 0.0102 -179.2827 0.4812 -0.0107 179.7533 179.2831 -0.4819 0.011 -179.7539 -0.0176 179.8357 -179.671 0.1823 0.0173 -179.836 179.6711 -0.1822 -0.0274 179.9164 -179.7898 0.154 0.0267 -179.9163 179.7901 -0.1529 0.1018 179.9217 -179.7512 0.0688 -0.1017 -179.9216 179.7513 -0.0687 0.0651 179.9871 -179.8786 0.0433 -0.0648 -179.9868 179.8782 -0.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8897 LenP2D= 29642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.32D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01065 0.01130 0.01225 0.01400 0.01484 0.01606 0.01670 0.01765 0.01794 0.01903 0.01953 0.02036 0.02046 0.02050 0.02078 0.02079 0.02086 0.02089 0.02102 0.02103 0.02104 0.02105 0.02110 0.02110 0.02115 0.02116 0.02116 0.02118 0.07150 0.07486 0.12827 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16333 0.21963 0.22000 0.22000 0.22018 0.22820 0.23220 0.23495 0.24642 0.24987 0.24992 0.24998 0.25001 0.27793 0.33535 0.33623 0.33725 0.34308 0.34854 0.34858 0.34883 0.34912 0.34947 0.34954 0.34989 0.34994 0.35036 0.35288 0.36862 0.37123 0.37361 0.38076 0.38966 0.40709 0.41472 0.41597 0.41623 0.41699 0.42987 0.44837 0.45192 0.45214 0.45421 0.45466 0.45861 0.45875 0.46081 0.46440 0.49246 RFO step: Lambda=-5.74739373D-06. 1 2 3 0.00138489 0.00000170 0.00000000 0.00000152 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A56 A57 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 2.67704 2.66649 2.73099 2.64673 2.81417 2.64644 2.83873 2.67266 2.67266 2.72103 2.05798 2.68446 2.68446 2.05884 2.09278 2.08404 2.09277 2.67038 2.06950 2.67038 2.06951 2.67070 2.07120 2.67069 2.07120 2.67321 2.07049 2.67321 2.07049 2.67269 2.07129 2.67269 2.07129 2.07044 2.07137 1.91216 2.19131 2.17971 1.86863 2.14267 2.27188 1.87064 2.13201 2.28054 2.09237 2.09236 2.09839 1.88594 2.18278 2.21446 2.10713 2.10713 2.06868 1.88740 2.18643 2.20936 1.96292 1.90894 1.96295 1.87960 1.86608 1.87961 2.09100 2.08188 2.11029 2.09101 2.08188 2.11029 2.10847 2.07732 2.09733 2.10847 2.07732 2.09733 2.09693 2.09062 2.09564 2.09692 2.09062 2.09564 2.09617 2.09228 2.09473 2.09617 2.09228 2.09473 2.09211 2.09553 2.09554 2.08841 2.09739 2.09738 -0.00013 -3.14155 3.14145 0.00003 -0.00012 -3.14155 3.14149 0.00006 1.57659 -1.57743 -1.56502 1.56414 0.00032 -3.14148 -3.14146 -0.00008 -1.58345 1.58237 1.55836 -1.55901 0.00032 -3.14151 -3.14146 -0.00010 1.05414 -3.14151 -1.05395 -2.08725 0.00029 2.08785 3.13156 -0.01343 0.00244 3.14064 -3.13155 0.01345 -0.00243 -3.14062 -0.00040 3.14142 3.14141 0.00005 -3.11783 0.01110 0.00007 3.12899 3.11784 -0.01109 -0.00006 -3.12899 -0.00181 3.13772 -3.13996 -0.00043 0.00180 -3.13771 3.13993 0.00041 -0.00132 3.13659 -3.13009 0.00782 0.00129 -3.13660 3.13008 -0.00781 0.00119 3.14040 -3.13833 0.00088 -0.00119 -3.14040 3.13833 -0.00088 0.00254 3.14026 -3.13537 0.00236 -0.00252 -3.14025 3.13536 -0.00237 -0.00014 -0.00012 -0.00041 -0.00011 -0.00015 -0.00009 0.00058 -0.00006 -0.00006 -0.00010 -0.00014 -0.00012 -0.00012 -0.00016 -0.00016 -0.00009 -0.00016 -0.00023 0.00002 -0.00023 0.00002 -0.00014 0.00000 -0.00014 0.00000 -0.00014 -0.00008 -0.00014 -0.00008 -0.00017 -0.00006 -0.00017 -0.00006 -0.00002 -0.00004 0.00029 0.00006 -0.00034 -0.00021 0.00009 0.00011 -0.00024 0.00044 -0.00020 0.00005 0.00005 -0.00011 0.00007 -0.00050 0.00044 0.00009 0.00010 -0.00020 0.00009 -0.00045 0.00036 -0.00012 -0.00015 -0.00013 0.00015 0.00012 0.00015 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00002 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 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 -0.00030 -0.00028 -0.00018 0.00023 -0.00039 0.00021 -0.00004 -0.00009 -0.00009 -0.00035 0.00004 -0.00015 -0.00015 0.00006 -0.00006 0.00012 -0.00006 -0.00033 0.00012 -0.00033 0.00012 -0.00040 0.00014 -0.00040 0.00014 -0.00007 -0.00001 -0.00007 -0.00001 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00000 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0.00013 -0.00001 0.00000 -0.00014 -0.00013 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00032 -0.00027 -0.00112 -0.00025 -0.00030 -0.00020 0.00195 -0.00010 -0.00010 -0.00016 -0.00035 -0.00021 -0.00020 -0.00041 -0.00049 -0.00029 -0.00049 -0.00045 0.00008 -0.00045 0.00008 -0.00022 0.00001 -0.00022 0.00001 -0.00028 -0.00023 -0.00028 -0.00023 -0.00033 -0.00016 -0.00033 -0.00016 -0.00003 -0.00010 0.00135 0.00020 -0.00155 -0.00100 0.00048 0.00052 -0.00112 0.00196 -0.00084 0.00024 0.00024 -0.00048 0.00032 -0.00336 0.00305 0.00046 0.00049 -0.00094 0.00044 -0.00300 0.00256 -0.00079 -0.00093 -0.00083 0.00103 0.00070 0.00102 0.00029 -0.00051 0.00023 0.00029 -0.00051 0.00023 0.00054 -0.00040 -0.00014 0.00054 -0.00039 -0.00015 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 0.00010 0.00018 -0.00028 0.00010 0.00018 -0.00028 0.00010 -0.00005 0.00003 0.00003 -0.00050 0.00025 0.00025 0.00036 0.00005 0.00036 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-0.00016 0.00000 0.00008 0.00012 0.00001 0.00014 0.00003 -0.00011 0.00000 -0.00014 -0.00003 -0.00023 -0.00014 -0.00014 -0.00005 0.00023 0.00014 0.00014 0.00005 2.67642 2.66595 2.72969 2.64671 2.81348 2.64644 2.84064 2.67247 2.67247 2.72052 2.05767 2.68410 2.68411 2.05849 2.09223 2.08388 2.09222 2.66960 2.06970 2.66960 2.06970 2.67008 2.07135 2.67007 2.07135 2.67286 2.07025 2.67286 2.07025 2.67229 2.07111 2.67229 2.07111 2.07041 2.07127 1.91304 2.19194 2.17821 1.86805 2.14274 2.27239 1.86998 2.13376 2.27945 2.09265 2.09264 2.09783 1.88609 2.17906 2.21804 2.10758 2.10760 2.06776 1.88762 2.18314 2.21242 1.96176 1.90735 1.96175 1.88121 1.86711 1.88121 2.09139 2.08127 2.11052 2.09139 2.08127 2.11052 2.10903 2.07697 2.09712 2.10903 2.07698 2.09711 2.09680 2.09047 2.09592 2.09679 2.09047 2.09592 2.09631 2.09182 2.09505 2.09631 2.09182 2.09505 2.09217 2.09550 2.09551 2.08794 2.09762 2.09762 0.00021 -3.14150 -3.14140 0.00008 0.00019 -3.14150 -3.14139 0.00011 1.57675 -1.57777 -1.56486 1.56380 -0.00052 3.14148 3.14120 0.00001 -1.58336 1.58205 1.55809 -1.55969 -0.00050 3.14146 3.14120 -0.00003 1.05407 -3.14138 -1.05365 -2.08764 0.00010 2.08783 3.13073 -0.01414 0.00211 3.14043 -3.13071 0.01415 -0.00209 -3.14042 0.00064 -3.14133 -3.14136 -0.00015 -3.11851 0.01067 -0.00020 3.12898 3.11852 -0.01066 0.00021 -3.12897 -0.00172 3.13779 -3.13998 -0.00047 0.00169 -3.13780 3.13995 0.00047 -0.00106 3.13676 -3.13010 0.00772 0.00104 -3.13676 3.13008 -0.00773 0.00132 3.14042 -3.13819 0.00091 -0.00130 -3.14040 3.13818 -0.00092 0.00230 3.14012 -3.13551 0.00231 -0.00229 -3.14011 3.13550 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000584 0.000122 0.008270 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.749074e-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 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 5 6 7 8 9 10 7 19 11 12 20 21 22 23 13 24 14 25 15 26 16 27 17 28 17 29 18 30 18 31 32 33 1.4166 1.411 1.4452 1.4006 1.4892 1.4004 1.5022 1.4143 1.4143 1.4399 1.089 1.4206 1.4206 1.0895 1.1074 1.1028 1.1074 1.4131 1.0951 1.4131 1.0951 1.4133 1.096 1.4133 1.096 1.4146 1.0957 1.4146 1.0957 1.4143 1.0961 1.4143 1.0961 1.0956 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A54 A55 A56 A57 2 2 3 1 1 5 1 1 7 1 1 9 2 2 7 2 2 11 3 3 5 3 3 3 21 21 22 4 4 13 4 4 14 6 6 15 6 6 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 5 6 6 7 8 8 9 10 10 7 19 19 11 12 12 5 20 20 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 18 30 30 18 31 31 14 32 32 16 33 33 109.559 125.5531 124.8879 107.0646 122.766 130.1693 107.1797 122.1551 130.6652 119.8839 119.8832 120.229 108.0566 125.064 126.8793 120.7299 120.7294 118.5266 108.14 125.273 126.5869 112.4671 109.3745 112.4685 107.6931 106.9187 107.6935 119.8057 119.2832 120.9108 119.806 119.283 120.9107 120.8065 119.0215 120.168 120.8064 119.0215 120.1681 120.145 119.7836 120.0713 120.1448 119.7838 120.0713 120.1015 119.8787 120.0194 120.1017 119.8788 120.0192 119.8694 120.0652 120.0653 119.6572 120.1714 120.1711 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 D79 D80 D81 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 8 8 1 1 1 7 7 7 1 1 10 10 1 1 9 9 2 2 19 19 2 2 12 12 2 2 11 11 4 4 24 24 4 4 25 25 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 10 9 10 7 19 7 19 11 12 11 12 5 20 5 20 21 22 23 21 22 23 13 24 13 24 14 25 14 25 3 20 3 20 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 18 30 18 30 18 31 18 31 14 32 14 32 13 32 13 32 16 33 16 33 15 33 15 -0.0074 -179.9974 -180.0082 0.0018 -0.0069 -179.9974 -180.0061 0.0034 90.3318 -90.3803 -89.6691 89.6188 0.0185 180.0064 180.0075 -0.0046 -90.7249 90.6629 89.2876 -89.3246 0.0182 180.005 180.0076 -0.0056 60.3977 -179.9954 -60.3871 -119.5904 0.0165 119.6248 179.4251 -0.7694 0.1397 179.9452 -179.4248 0.7705 -0.1394 -179.9441 -0.0231 -180.0096 -180.0107 0.0027 -178.6382 0.6357 0.004 179.2779 178.639 -0.6357 -0.0032 -179.2779 -0.104 179.7778 -179.9062 -0.0244 0.1034 -179.7778 179.9048 0.0237 -0.0754 179.7135 -179.3411 0.4478 0.0739 -179.7139 179.3403 -0.4474 0.0683 179.9318 -179.8131 0.0503 -0.068 -179.9315 179.8128 -0.0507 0.1453 179.9238 -179.6433 0.1352 -0.1445 -179.9231 179.6429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414641 0.000000 1.411817 2.295904 0.000000 1.442487 2.540706 2.541016 0.000000 2.263992 1.392412 2.284982 3.660494 0.000000 2.528265 1.465313 3.697903 3.047061 2.587186 0.000000 2.262573 2.283196 1.393690 3.660628 1.427094 3.722496 0.000000 2.529987 3.706964 1.477367 3.044717 3.738043 5.027741 2.605066 0.000000 2.458096 3.399317 3.399189 1.403887 4.508379 3.693506 4.508299 3.688003 0.000000 2.458093 3.399633 3.398854 1.403891 4.508432 3.694156 4.508242 3.687336 2.445271 0.000000 3.393309 2.485007 4.551263 3.698701 3.457492 1.403714 4.581365 5.816830 3.836679 4.546478 0.000000 3.393078 2.485007 4.551137 3.698244 3.457584 1.403722 4.581548 5.816611 4.545345 3.836908 2.430946 0.000000 3.731857 4.663774 4.661958 2.413583 5.849362 4.726548 5.848569 4.714014 1.396954 2.807397 4.769328 5.351233 0.000000 3.731854 4.664002 4.661714 2.413584 5.849402 4.727052 5.848524 4.713494 2.807398 1.396952 5.352358 4.769322 2.425089 0.000000 4.657230 3.764963 5.891074 4.733632 4.733700 2.423913 5.930179 7.130557 4.771594 5.357343 1.397315 2.800404 5.422748 5.940560 0.000000 4.657050 3.764954 5.890965 4.733263 4.733759 2.423909 5.930310 7.130367 5.356139 4.772029 2.800400 1.397304 5.939329 5.422962 2.422834 0.000000 4.227239 5.181851 5.178757 2.784760 6.415573 5.166947 6.414240 5.150206 2.425482 2.425481 5.450257 5.449621 1.399030 1.399030 5.972075 5.971486 0.000000 5.175316 4.264106 6.458270 5.174331 5.257908 2.798847 6.501433 7.704420 5.454420 5.455318 2.423509 2.423512 5.972172 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AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416628 0.000000 1.411048 2.310040 0.000000 1.445179 2.544837 2.532263 0.000000 2.265606 1.400591 2.300037 3.666278 0.000000 2.551089 1.489196 3.732157 3.063860 2.621103 0.000000 2.262657 2.298950 1.400433 3.660175 1.439905 3.763888 0.000000 2.550267 3.742024 1.502191 3.038364 3.779481 5.077309 2.638089 0.000000 2.474988 3.419133 3.401535 1.414309 4.530130 3.721008 4.521152 3.680247 0.000000 2.474979 3.419473 3.401158 1.414308 4.530175 3.721682 4.521043 3.679545 2.452476 0.000000 3.440623 2.529360 4.609053 3.739435 3.511304 1.420553 4.645279 5.888783 3.885812 4.592905 0.000000 3.440160 2.529355 4.608765 3.738559 3.511538 1.420556 4.645455 5.888336 4.591328 3.885566 2.442004 0.000000 3.767421 4.702614 4.678757 2.446210 5.889751 4.769613 5.877232 4.709001 1.413103 2.828755 4.827731 5.410621 0.000000 3.767416 4.702863 4.678483 2.446212 5.889788 4.770143 5.877148 4.708452 2.828760 1.413103 5.412271 4.827192 2.448550 0.000000 4.726035 3.828807 5.966938 4.801005 4.804441 2.464077 6.011083 7.219443 4.845892 5.430361 1.413271 2.822963 5.506655 6.026596 0.000000 4.725690 3.828800 5.966710 4.800311 4.804613 2.464075 6.011217 7.219071 5.428786 4.845936 2.822961 1.413268 6.024892 5.506392 2.445444 0.000000 4.271640 5.229969 5.202969 2.826503 6.465503 5.218034 6.451315 5.148204 2.450652 2.450650 5.515939 5.514743 1.414602 1.414604 6.063310 6.062205 0.000000 5.255736 4.339130 6.544941 5.254638 5.339310 2.850128 6.593093 7.803694 5.540627 5.541531 2.450022 2.450023 6.069680 6.070510 1.414325 1.414328 6.319928 0.000000 3.317532 2.213638 3.353635 4.674042 1.089036 2.996997 2.267482 4.801828 5.492842 5.492934 3.742449 3.742939 6.843248 6.843323 4.890205 4.890584 7.429295 5.377626 0.000000 3.315329 3.352002 2.215939 4.667223 2.265044 4.784376 1.089494 3.018839 5.481179 5.481008 5.624576 5.624883 6.825440 6.825302 6.984871 6.985117 7.408622 7.578499 2.742857 0.000000 2.903382 4.172646 2.180486 3.055322 4.381449 5.387613 3.362071 1.107449 3.251748 3.864322 5.974438 6.327163 4.173871 4.666189 7.281396 7.573889 4.799255 7.994466 5.415184 3.781750 0.000000 3.443027 4.440958 2.138217 4.115663 4.144667 5.869495 2.780706 1.102829 4.731804 4.731036 6.691357 6.691006 5.771157 5.770525 8.061661 8.061363 6.227341 8.669746 5.048159 2.737420 1.784669 0.000000 2.903335 4.172658 2.180503 3.055163 4.381457 5.387583 3.362255 1.107448 3.864815 3.250758 6.327633 5.973844 4.666523 4.173013 7.574260 7.280868 4.799008 7.994387 5.415181 3.782019 1.779526 1.784673 0.000000 2.686621 3.441113 3.431330 2.171351 4.380506 3.820191 4.374976 3.798128 1.095135 3.438957 3.718340 4.939726 2.187723 3.923804 4.768891 5.773383 3.448630 5.703500 5.276885 5.270294 3.239200 4.729439 4.266432 0.000000 2.686603 3.441700 3.430673 2.171349 4.380585 3.821337 4.374776 3.796938 3.438956 1.095135 4.941533 3.718890 3.923800 2.187722 5.775315 4.769762 3.448628 5.705034 5.277046 5.269982 4.265504 4.728092 3.237656 4.333214 0.000000 3.473070 2.732276 4.466557 3.847175 3.520928 2.174845 4.491576 5.675125 3.725144 4.951274 1.096033 3.433513 4.759743 5.768586 2.180705 3.918941 5.689935 3.443964 3.791776 5.403884 5.621345 6.419342 6.270131 3.255717 5.421837 0.000000 3.472254 2.732268 4.466028 3.845663 3.521343 2.174848 4.491898 5.674301 4.949268 3.723900 3.433513 1.096033 5.766348 4.758151 3.918943 2.180704 5.687876 3.443966 3.792633 5.404449 6.269239 6.418689 5.620278 5.419857 3.255259 4.335669 0.000000 4.648452 5.516537 5.493805 3.438270 6.667450 5.520108 6.655066 5.460898 2.176109 3.924406 5.332411 6.248342 1.095654 3.442225 5.908655 6.747898 2.180553 6.594089 7.586451 7.568441 4.763216 6.468389 5.515875 2.519942 5.019435 5.119129 6.711038 0.000000 4.648446 5.516913 5.493392 3.438274 6.667508 5.520919 6.654935 5.460059 3.924411 2.176111 6.250264 5.332260 3.442225 1.095655 6.750020 5.908875 2.180555 6.595442 7.586571 7.568221 5.515259 6.467392 4.762020 5.019439 2.519944 6.713437 5.117828 4.348881 0.000000 5.539872 4.705356 6.741301 5.555782 5.613630 3.453993 6.784809 7.947326 5.358402 6.275698 2.177634 3.919027 5.919766 6.760070 1.096078 3.439916 6.599746 2.180097 5.657540 7.725566 7.894836 8.780338 8.370409 5.136610 6.726106 2.510109 5.014987 6.133857 7.519866 0.000000 5.539354 4.705350 6.740946 5.554721 5.613894 3.453993 6.785024 7.946730 6.273748 5.357932 3.919025 2.177632 6.757812 5.918840 3.439914 1.096077 6.597948 2.180097 5.658123 7.725965 8.369780 8.779856 7.894015 6.723923 5.137057 5.014984 2.510109 7.517182 6.133389 4.347526 0.000000 5.367268 6.303768 6.275394 3.922131 7.555843 6.199237 7.540526 6.124263 3.443182 3.443181 6.409637 6.408407 2.180467 2.180469 6.808730 6.807555 1.095629 6.999822 8.509575 8.486626 5.714073 7.180274 5.713818 4.355769 4.355770 6.593498 6.591376 2.512504 2.512508 7.263104 7.261153 0.000000 6.330327 5.435219 7.634273 6.241382 6.414926 3.946247 7.685136 8.873341 6.443390 6.444315 3.443923 3.443922 6.826635 6.827513 2.181763 2.181763 7.012552 1.096120 6.395602 8.662543 9.036743 9.754634 9.036651 6.615386 6.616960 4.350732 4.350731 7.268424 7.269884 2.513585 2.513579 7.576952 0.000000 0.5344798 0.3854012 0.2673615 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8878 LenP2D= 29502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.81D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 205 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -710.272267747724 -710.349360720173 -0.077092972449 -710.489874125172 -0.140513404999 -710.005552131095 0.484321994076 -710.526155785689 -0.520603654594 -710.574388293768 -0.048232508079 -710.575186835064 -0.000798541296 -710.575220004269 -0.000033169205 -710.575227715361 -0.000007711092 -710.575010359387 0.000217355974 -710.575011027712 -0.000000668325 -710.575010861878 0.000000165834 -710.575011189736 -0.000000327858 -710.575011203940 -0.000000014204 -710.575011205616 -0.000000001675 -710.575011205737 -0.000000000121 -710.575011205739 -0.000000000003 -710.575011206 17 7.075197725947e+02 -4.064098010916e+03 1.439028733974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42777451e-01 -9.44755276e-01 3.21400654e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001338067 0.007720121 0.000000194 0.006721792 0.002527813 0.000020256 -0.006990545 0.000341816 -0.000023840 -0.003104180 0.013864735 -0.000001107 0.003463951 -0.002864042 -0.000045340 0.006974890 0.003624150 0.000005763 -0.001478536 -0.006656828 0.000047528 0.011936173 -0.001913028 -0.000002921 -0.000997756 0.004288750 -0.002562473 -0.000994996 0.004293014 0.002555435 0.000314631 -0.000260858 -0.004787462 0.000322412 -0.000258863 0.004782854 0.001546517 -0.006011684 -0.009797281 0.001553302 -0.006003609 0.009803274 -0.004533193 -0.003075190 -0.009395681 -0.004541171 -0.003078811 0.009390062 0.002687765 -0.010120209 0.000002910 -0.008227473 -0.005817192 0.000008064 -0.011452783 0.006179819 -0.000003833 0.007541208 0.012017747 -0.000001013 0.002832640 -0.002946189 -0.002945110 -0.001189984 0.002290615 -0.000000567 0.002827948 -0.002942725 0.002946387 -0.000617192 0.003010538 -0.002225730 -0.000617308 0.003012716 0.002224063 0.002230132 0.001939195 -0.003415492 0.002229183 0.001939182 0.003416620 0.000506111 -0.002160425 -0.003466248 0.000507799 -0.002157851 0.003467550 -0.002392800 -0.001574777 -0.004397502 -0.002391753 -0.001573926 0.004399193 0.001155104 -0.004486648 0.000001610 -0.004483822 -0.003147357 -0.000000162 0.013864735 0.004596188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.580163845442 -710.580195189048 -0.000031343606 -710.580188014190 0.000007174858 -710.580198109399 -0.000010095209 -710.580015940634 0.000182168765 -710.580016556515 -0.000000615882 -710.580016404384 0.000000152131 -710.580016697436 -0.000000293052 -710.580016720043 -0.000000022608 -710.580016720930 -0.000000000887 -710.580016720952 -0.000000000022 -710.580016721013 -0.000000000061 -710.580016721 12 7.067927216500e+02 -4.041387216315e+03 1.428098111017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036103 -9.952121 -9.918146 -9.916703 -9.916612 -9.916193 -9.915861 -9.915842 -9.915778 -9.913507 -9.904425 -9.903400 -9.903347 -9.901847 -9.901835 -9.890408 -9.874537 -9.873050 -0.892816 -0.786376 -0.772333 -0.720517 -0.699263 -0.685378 -0.670084 -0.665657 -0.654730 -0.598759 -0.559987 -0.558159 -0.540479 -0.536663 -0.504083 -0.501062 -0.470541 -0.451807 -0.429847 -0.421227 -0.405920 -0.398500 -0.395748 -0.384148 -0.376296 -0.371124 -0.369058 -0.368119 -0.346131 -0.345802 -0.327852 -0.326523 -0.323343 -0.315825 -0.312732 -0.306598 -0.296497 -0.295109 -0.236504 -0.234448 -0.222206 -0.220356 -0.198670 -0.167040 -0.049852 -0.049392 -0.037732 -0.031921 0.008231 0.052308 0.079261 0.080522 0.095394 0.099501 0.106714 0.119972 0.122278 0.130050 0.133869 0.136163 0.138779 0.144501 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1.549500 22.276139 22.348544 22.444573 22.510081 22.537471 22.549757 22.561643 22.592787 22.618183 22.644478 22.659273 22.662567 22.678468 22.697695 22.761391 22.767428 22.787886 31.560688 22.044764 15.956060 15.957205 15.956477 15.954889 15.956260 15.954143 15.955457 15.955278 15.954326 15.956209 15.955366 15.956451 15.954247 15.955175 15.956130 15.955549 15.955748 1.818782 1.509929 1.495103 1.614176 1.566051 1.611461 1.607840 1.542901 1.725554 1.599404 1.597462 1.452243 1.454148 1.549193 1.431506 1.288017 1.122608 1.220498 1.339214 1.329124 1.300040 1.359867 1.305481 1.180846 1.281391 1.318477 1.160664 1.050563 1.246926 1.224675 1.050601 1.283877 1.434160 1.165149 1.280554 1.314949 1.477848 1.349990 1.128941 1.224696 1.139628 1.211560 1.441490 1.299038 1.461421 1.349444 1.463732 1.407141 1.761614 1.482445 1.256101 1.485074 1.669720 1.205555 1.254820 1.083745 1.106123 1.165764 1.114067 1.197267 1.226005 1.158919 1.258104 1.132587 1.231641 1.351008 1.286212 1.039401 1.502362 1.567926 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57.407240 57.406246 57.397127 57.396936 57.391522 57.396866 57.396140 57.389468 57.381462 57.385201 57.382103 80.071644 7.067927216500D+02 PT881.800S 2018-02-19T14:18:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.350810 0.185009 0.329672 0.447600 -0.410371 0.304183 -0.424341 -0.810382 -0.376910 -0.376967 -0.397519 -0.397456 -0.206315 -0.206319 -0.223365 -0.223368 -0.243376 -0.244830 0.265989 0.256148 0.235722 0.241225 0.235726 0.255940 0.255961 0.244272 0.244252 0.233376 0.233375 0.229343 0.229343 0.234179 0.231014 0.00000 -9.91619 -9.91586 -9.91584 -9.91578 -9.91351 -9.90443 -9.90340 -9.90335 -9.90185 -9.90184 -9.89041 -9.87454 -9.87305 -0.89282 -0.78638 -0.77233 -0.72052 -0.69926 -0.68538 -0.67008 -0.66566 -0.65473 -0.59876 -0.55999 -0.55816 -0.54048 -0.53666 -0.50408 -0.50106 -0.47054 -0.45181 -0.42985 -0.42123 -0.40592 -0.39850 -0.39575 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03610 -9.95212 -9.91815 -9.91670 -9.91661 -9.91619 -9.91586 -9.91584 -9.91578 -9.91351 -9.90443 -9.90340 -9.90335 -9.90185 -9.90184 -9.89041 -9.87454 -9.87305 -0.89282 -0.78638 -0.77233 -0.72052 -0.69926 -0.68538 -0.67008 -0.66566 -0.65473 -0.59876 -0.55999 -0.55816 -0.54048 -0.53666 -0.50408 -0.50106 -0.47054 -0.45181 -0.42985 -0.42123 -0.40592 -0.39850 -0.39575 -0.38415 -0.37630 -0.37112 -0.36906 -0.36812 -0.34613 -0.34580 -0.32785 -0.32652 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0.23123 0.02297 0.08223 1.17442 0.81415 0.75568 0.51464 0.86595 0.80739 0.93062 0.09332 0.17426 0.09014 1.17442 0.81415 0.75568 0.51463 0.86594 0.80739 0.93063 0.09327 0.17427 0.09018 1.17443 0.81417 0.75643 0.53784 0.76276 0.92871 0.90900 0.23416 0.14744 -0.02659 1.17443 0.81417 0.75572 0.53465 0.87752 0.81214 0.91067 0.17741 0.21270 -0.02978 0.51393 0.23002 0.51458 0.24033 0.50825 0.25646 0.50941 0.25268 0.50825 0.25645 0.51317 0.23699 0.51317 0.23697 0.51518 0.24776 0.51518 0.24779 0.51541 0.25490 0.51541 0.25490 0.51622 0.25864 0.51622 0.25864 0.51543 0.25396 0.51608 0.25682 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.349281 0.183742 0.319431 0.442219 -0.399856 0.295277 -0.408808 -0.798127 -0.365426 -0.365480 -0.384975 -0.384877 -0.207731 -0.207743 -0.220565 -0.220569 -0.238362 -0.239634 0.256057 0.245087 0.235289 0.237910 0.235293 0.249839 0.249859 0.237058 0.237022 0.229692 0.229692 0.225135 0.225135 0.230602 0.227096 0.00000 3.49396768e-01 -9.31459301e-01 3.55936649e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8881 -2.3675 0.0009 2.5286 -99.3943 -101.7561 -96.6485 1.0109 0.0049 -0.0009 -0.1281 -2.4898 2.6178 1.0109 0.0049 -0.0009 -26.7550 -18.3048 -0.0063 18.1367 -15.1864 -0.0065 -8.0355 -20.1993 -0.0152 -0.0049 -3159.9474 -2028.9299 -568.6030 135.9070 -0.2126 -94.1782 0.2430 -0.1787 0.3024 -836.7903 -593.8356 -477.6858 0.0681 -0.0675 -24.9144 0 -710.5800167 9.009E-9 2.03E-4 -0.0952088,-1.8510904,1.9462992,0.7515621,0.0036493,-0.0006436 C01 [X(C17H15N1)] 0.3493968 -0.9314593 0.0003559 @ -0.000372653 0.000220746 0.000002206 -0.000370367 -0.000208312 0.000021661 -0.000183641 -0.000354414 -0.000021306 -0.000003236 0.000554034 -0.000000393 0.000589381 0.000365434 -0.000042911 0.000250845 0.000208715 0.000003852 -0.000524220 0.000057902 0.000039555 0.001126850 0.000025798 -0.000004301 0.000087928 -0.000339769 0.000109719 0.000088158 -0.000339970 -0.000109950 -0.000207437 -0.000126390 0.000202054 -0.000205744 -0.000132694 -0.000202582 -0.000019607 0.000101669 0.000052648 -0.000018685 0.000101966 -0.000052276 0.000056515 0.000012966 0.000118972 0.000055096 0.000012613 -0.000119412 -0.000032362 0.000135525 0.000000012 0.000011853 0.000013375 0.000001057 -0.000183013 -0.000439913 -0.000003965 0.000299021 -0.000300407 0.000004442 -0.000171927 0.000056692 0.000097178 -0.000172608 -0.000005057 0.000000246 -0.000174709 0.000058690 -0.000097148 -0.000023398 0.000051178 0.000006283 -0.000023286 0.000051196 -0.000006029 0.000010112 0.000008222 0.000008078 0.000009190 0.000008038 -0.000007787 -0.000011979 0.000051570 0.000061072 -0.000012094 0.000051545 -0.000060996 0.000047394 0.000028030 0.000036691 0.000047422 0.000027981 -0.000036494 -0.000000541 0.000017376 0.000000039 0.000031742 0.000025664 -0.000000213 218.1885999999999 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000260561 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11206.inp" -scrdir="/scratch/" chk=000260561-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 000260561 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001140 0.000201 0.019411 0.004377 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.059829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.9163085128 210 492 210 62 62 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416629 0.000000 1.411048 2.310040 0.000000 1.445179 2.544837 2.532262 0.000000 2.265606 1.400590 2.300038 3.666278 0.000000 2.551089 1.489196 3.732158 3.063860 2.621104 0.000000 2.262658 2.298950 1.400434 3.660175 1.439905 3.763889 0.000000 2.550266 3.742024 1.502191 3.038364 3.779480 5.077309 2.638089 0.000000 2.474988 3.419134 3.401535 1.414309 4.530130 3.721008 4.521153 3.680247 0.000000 2.474979 3.419473 3.401158 1.414309 4.530176 3.721682 4.521043 3.679546 2.452476 0.000000 3.440623 2.529360 4.609053 3.739434 3.511304 1.420553 4.645279 5.888782 3.885812 4.592905 0.000000 3.440161 2.529356 4.608765 3.738559 3.511539 1.420556 4.645456 5.888336 4.591328 3.885566 2.442005 0.000000 3.767420 4.702615 4.678757 2.446210 5.889752 4.769613 5.877232 4.709002 1.413103 2.828756 4.827731 5.410622 0.000000 3.767416 4.702863 4.678483 2.446213 5.889788 4.770142 5.877148 4.708452 2.828760 1.413103 5.412271 4.827192 2.448549 0.000000 4.726036 3.828807 5.966939 4.801006 4.804442 2.464077 6.011083 7.219444 4.845892 5.430362 1.413271 2.822964 5.506656 6.026596 0.000000 4.725691 3.828800 5.966711 4.800312 4.804614 2.464075 6.011217 7.219071 5.428787 4.845937 2.822961 1.413267 6.024893 5.506392 2.445444 0.000000 4.271639 5.229969 5.202969 2.826503 6.465503 5.218034 6.451315 5.148204 2.450652 2.450650 5.515938 5.514742 1.414602 1.414603 6.063310 6.062205 0.000000 5.255737 4.339131 6.544942 5.254638 5.339311 2.850128 6.593094 7.803695 5.540627 5.541532 2.450023 2.450024 6.069680 6.070510 1.414325 1.414329 6.319928 0.000000 3.317533 2.213637 3.353636 4.674042 1.089036 2.996997 2.267482 4.801827 5.492842 5.492934 3.742449 3.742939 6.843248 6.843323 4.890205 4.890584 7.429295 5.377626 0.000000 3.315329 3.352001 2.215938 4.667222 2.265044 4.784376 1.089493 3.018838 5.481179 5.481007 5.624576 5.624883 6.825440 6.825302 6.984871 6.985117 7.408621 7.578499 2.742857 0.000000 2.903381 4.172646 2.180486 3.055321 4.381449 5.387613 3.362071 1.107450 3.251748 3.864322 5.974437 6.327163 4.173871 4.666189 7.281396 7.573890 4.799255 7.994466 5.415184 3.781750 0.000000 3.443027 4.440959 2.138217 4.115663 4.144667 5.869496 2.780706 1.102829 4.731805 4.731036 6.691358 6.691006 5.771157 5.770526 8.061662 8.061363 6.227341 8.669747 5.048159 2.737420 1.784670 0.000000 2.903334 4.172658 2.180502 3.055162 4.381457 5.387583 3.362255 1.107448 3.864815 3.250757 6.327633 5.973844 4.666523 4.173013 7.574260 7.280868 4.799008 7.994387 5.415180 3.782019 1.779526 1.784674 0.000000 2.686621 3.441114 3.431330 2.171351 4.380507 3.820191 4.374976 3.798129 1.095135 3.438958 3.718339 4.939727 2.187724 3.923804 4.768891 5.773383 3.448630 5.703500 5.276885 5.270294 3.239200 4.729440 4.266432 0.000000 2.686603 3.441700 3.430673 2.171349 4.380584 3.821337 4.374776 3.796937 3.438956 1.095135 4.941533 3.718890 3.923800 2.187722 5.775315 4.769762 3.448628 5.705035 5.277046 5.269981 4.265503 4.728092 3.237655 4.333215 0.000000 3.473070 2.732277 4.466557 3.847175 3.520929 2.174845 4.491576 5.675125 3.725144 4.951275 1.096033 3.433513 4.759743 5.768586 2.180706 3.918941 5.689935 3.443964 3.791775 5.403883 5.621344 6.419342 6.270131 3.255717 5.421837 0.000000 3.472255 2.732268 4.466028 3.845663 3.521343 2.174848 4.491899 5.674301 4.949268 3.723900 3.433513 1.096033 5.766349 4.758151 3.918944 2.180704 5.687876 3.443967 3.792633 5.404448 6.269239 6.418690 5.620277 5.419857 3.255259 4.335669 0.000000 4.648452 5.516538 5.493806 3.438271 6.667451 5.520108 6.655067 5.460898 2.176110 3.924407 5.332411 6.248343 1.095655 3.442225 5.908656 6.747899 2.180554 6.594089 7.586452 7.568441 4.763216 6.468390 5.515875 2.519943 5.019435 5.119130 6.711039 0.000000 4.648446 5.516914 5.493392 3.438274 6.667508 5.520919 6.654936 5.460059 3.924411 2.176111 6.250264 5.332260 3.442225 1.095655 6.750020 5.908876 2.180554 6.595442 7.586571 7.568220 5.515259 6.467392 4.762020 5.019440 2.519945 6.713437 5.117829 4.348882 0.000000 5.539872 4.705356 6.741301 5.555782 5.613630 3.453993 6.784808 7.947326 5.358402 6.275699 2.177634 3.919027 5.919766 6.760069 1.096077 3.439917 6.599746 2.180097 5.657539 7.725565 7.894835 8.780338 8.370408 5.136610 6.726105 2.510108 5.014987 6.133858 7.519866 0.000000 5.539354 4.705350 6.740946 5.554721 5.613894 3.453992 6.785024 7.946730 6.273748 5.357932 3.919025 2.177632 6.757812 5.918839 3.439914 1.096077 6.597948 2.180098 5.658123 7.725964 8.369780 8.779857 7.894014 6.723923 5.137057 5.014984 2.510109 7.517182 6.133389 4.347526 0.000000 5.367267 6.303769 6.275394 3.922131 7.555843 6.199237 7.540526 6.124264 3.443182 3.443181 6.409637 6.408408 2.180466 2.180469 6.808730 6.807556 1.095629 6.999822 8.509575 8.486626 5.714072 7.180274 5.713818 4.355769 4.355770 6.593499 6.591376 2.512504 2.512508 7.263105 7.261153 0.000000 6.330327 5.435218 7.634273 6.241382 6.414926 3.946246 7.685136 8.873341 6.443390 6.444316 3.443923 3.443921 6.826635 6.827513 2.181762 2.181762 7.012552 1.096119 6.395601 8.662542 9.036742 9.754634 9.036651 6.615386 6.616960 4.350732 4.350731 7.268424 7.269884 2.513585 2.513579 7.576952 0.000000 C17H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:8,18,17,15,16,13,14,11,12,9,10,7,5,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s5;s3;s4;s4;s6;s6;s9;s10;s11;s12;s13s14;s15s16;s5;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5344798 0.3854012 0.2673615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8878 LenP2D= 29502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.81D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -710.298191241756 -710.365605270161 -0.067414028405 -710.495683882225 -0.130078612065 -710.066443743362 0.429240138863 -710.539197419809 -0.472753676447 -710.579326033757 -0.040128613947 -710.580259160530 -0.000933126773 -710.580300249887 -0.000041089357 -710.580305560217 -0.000005310330 -710.580031088614 0.000274471603 -710.580031856856 -0.000000768242 -710.580031637852 0.000000219004 -710.580032023643 -0.000000385791 -710.580032039060 -0.000000015417 -710.580032041101 -0.000000002041 -710.580032041219 -0.000000000118 -710.580032041235 -0.000000000016 -710.580032041 17 7.067925446000e+02 -4.041386732959e+03 1.428097847805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139716. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 3.17D+02 8.52D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 5.29D+01 1.58D+00. 99 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 3.18D-01 6.91D-02. 99 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 8.33D-05 1.25D-03. 74 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 3.20D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 4.45D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 1.07D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.234 -13.776 191.311 -0.023 -0.013 154.890 297.693 -29.807 348.719 -0.076 -0.040 337.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557.900S 2018-02-19T14:29:16.000+01:00 -14.03610 -9.95212 -9.91814 -9.91671 -9.91662 -9.91619 -9.91587 -9.91585 -9.91579 -9.91352 -9.90443 -9.90341 -9.90335 -9.90186 -9.90184 -9.89040 -9.87454 -9.87305 -0.89282 -0.78638 -0.77234 -0.72052 -0.69926 -0.68538 -0.67009 -0.66565 -0.65473 -0.59876 -0.55999 -0.55816 -0.54048 -0.53666 -0.50408 -0.50106 -0.47054 -0.45181 -0.42985 -0.42123 -0.40592 -0.39850 -0.39575 -0.38415 -0.37629 -0.37113 -0.36906 -0.36812 -0.34613 -0.34580 -0.32786 -0.32653 -0.32335 -0.31583 -0.31274 -0.30660 -0.29650 -0.29511 -0.23651 -0.23445 -0.22221 -0.22035 -0.19867 -0.16704 -0.04985 -0.04939 -0.03773 -0.03192 0.00823 0.05231 0.07926 0.08052 0.09540 0.09950 0.10671 0.11996 0.12228 0.13006 0.13387 0.13616 0.13878 0.14450 0.14627 0.15346 0.16392 0.16819 0.17008 0.17935 0.18145 0.19220 0.20194 0.20565 0.21442 0.21865 0.22702 0.23427 0.24074 0.24708 0.25090 0.25669 0.26077 0.27348 0.28549 0.28657 0.29244 0.30442 0.30833 0.31806 0.32510 0.33107 0.34589 0.35155 0.35848 0.35891 0.36075 0.36207 0.36647 0.36673 0.38192 0.38679 0.38696 0.39697 0.40078 0.40573 0.40967 0.41263 0.42622 0.42959 0.43359 0.43962 0.44875 0.45179 0.46801 0.46815 0.48043 0.48642 0.49019 0.50127 0.51414 0.53731 0.56577 0.57096 0.59132 0.59957 0.60036 0.60204 0.61422 0.62332 0.63289 0.65350 0.65464 0.66145 0.69025 0.69142 0.70427 0.70466 0.72451 0.73963 0.76890 0.80676 0.85833 0.86845 0.89627 0.89790 0.90467 0.91688 0.92428 0.94236 0.94247 0.96849 0.98613 1.02829 1.03127 1.05087 1.06077 1.08450 1.09639 1.10039 1.12290 1.12664 1.15316 1.16068 1.17964 1.20563 1.21652 1.25113 1.25791 1.30377 1.33818 1.36546 1.39388 1.48076 1.50768 1.54950 22.27614 22.34854 22.44458 22.51008 22.53747 22.54975 22.56164 22.59279 22.61818 22.64448 22.65927 22.66256 22.67846 22.69769 22.76139 22.76743 22.78788 31.56069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.349329 0.183568 0.319509 0.442371 -0.399817 0.295141 -0.408781 -0.798059 -0.365475 -0.365532 -0.384909 -0.384812 -0.207716 -0.207727 -0.220544 -0.220549 -0.238333 -0.239571 0.256067 0.245087 0.235247 0.237878 0.235251 0.249834 0.249854 0.237036 0.237000 0.229688 0.229688 0.225135 0.225135 0.230598 0.227069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C C C C C C C C C C -0.349329 0.183568 0.319509 0.442371 -0.143750 0.295141 -0.163694 -0.089683 -0.115641 -0.115678 -0.147874 -0.147813 0.021972 0.021961 0.004591 0.004587 -0.007735 -0.012502 0.00000 2.89403116e-01 9.51698776e-01 8.46523864e-05 1.84234329e+02 -1.37762245e+01 1.91311061e+02 -2.25231501e-02 -1.25346396e-02 1.54890042e+02 -57.7078 -24.6816 -11.6063 -8.0979 -0.0008 -0.0001 0.0006 11.7627 44.7839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.6853 -23.7340 44.7839 49.4760 86.6788 99.2619 114.2954 198.2887 223.5625 235.3980 298.4519 340.2631 370.1752 401.7386 407.0695 409.7641 437.2643 520.9453 565.4986 604.9474 609.0562 628.8945 636.3288 671.9101 690.9868 697.9874 703.7510 706.5765 768.1481 771.9114 782.2543 842.1755 848.3611 854.4506 916.3399 925.1093 930.5972 970.7538 975.3574 977.9406 989.1400 990.0586 994.4133 996.1864 999.1734 1025.1434 1026.5151 1043.2404 1044.5874 1073.1751 1074.3480 1097.2386 1170.7254 1171.4490 1176.4396 1184.4961 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