Gaussian 09 GINC-KIMIK2035 CBGUSER 000242461 EM64L-G09RevD.01 17-Jan-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 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16464.inp" -scrdir="/scratch/" chk=000242461.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 000242461 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 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 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 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 1.0078250 1.0078250 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 2 10 11 3 4 14 5 15 16 6 17 18 7 19 20 7 8 9 12 21 13 22 23 24 25 26 27 28 13 29 30 1.5108 1.4949 1.4965 1.5452 1.5452 1.1204 1.5311 1.1084 1.1069 1.5034 1.1079 1.1135 1.5041 1.1096 1.1112 1.4079 1.4047 1.404 1.3958 1.0883 1.3958 1.0883 1.1016 1.0994 1.1019 1.0995 1.1033 1.1018 1.3985 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 1 1 1 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 12 7 7 13 1 1 1 23 23 24 1 1 1 26 26 27 8 8 13 9 9 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 3 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 12 30 30 112.1672 110.6671 108.8955 108.6212 110.3743 111.5073 108.3417 109.264 108.6729 110.3033 109.3562 110.9254 110.5124 110.0256 105.6237 113.005 109.9951 109.2096 109.7859 108.6279 105.9629 113.0869 109.2158 109.9079 110.112 108.5965 105.6543 122.0405 118.5654 119.3806 121.488 118.9244 119.5766 120.6451 119.8026 119.5522 120.5974 119.8006 119.6019 108.9615 114.8825 109.4108 108.7744 106.3281 108.1415 114.8256 109.4034 108.7191 108.3047 108.4622 106.8313 119.926 119.9968 120.0772 119.8741 120.0282 120.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 4 4 4 14 14 14 1 1 1 3 3 3 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 8 8 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 3 4 14 3 4 14 23 24 25 23 24 25 26 27 28 26 27 28 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 12 21 12 21 13 22 13 22 13 29 13 29 12 30 12 30 9 30 9 30 -171.6148 -52.9708 67.9223 66.5533 -174.8026 -53.9095 70.6509 -51.6582 -173.4843 -166.5107 71.1802 -50.646 64.3075 -57.6865 -174.0131 -59.4272 178.5789 62.2523 -175.8455 62.4204 -53.6794 64.2369 -57.4973 -173.597 -54.0035 -175.7377 68.1626 -167.7035 69.2147 -46.6784 -48.889 -171.9709 72.136 69.7267 -53.3551 -169.2483 -47.9356 -170.9206 73.6029 73.1114 -49.8736 -165.3501 -170.6305 66.3844 -49.092 19.191 -162.1519 142.3888 -38.9541 -102.1634 76.4937 17.0398 -164.1698 139.5267 -41.6829 -105.2343 73.5561 -2.4608 178.7566 178.8927 0.1101 -178.785 1.0942 -0.0914 179.7879 -178.8951 1.1646 -0.0812 179.9785 0.0419 179.9938 -179.8376 0.1142 0.0315 -179.9276 179.9719 0.0128 -0.0114 179.9477 -179.9632 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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= 6328 NPrTT= 31699 LenC2= 5974 LenP2D= 20511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.95D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00433 0.00487 0.00548 0.00633 0.01105 0.01301 0.01590 0.01733 0.02074 0.02082 0.02089 0.02123 0.02124 0.02133 0.02670 0.03125 0.03983 0.04300 0.04809 0.05187 0.05386 0.05781 0.06066 0.06793 0.06812 0.07132 0.07298 0.07914 0.08426 0.09493 0.09709 0.10196 0.11759 0.14609 0.14938 0.15926 0.15986 0.16000 0.16000 0.16005 0.16037 0.16071 0.16147 0.16322 0.18042 0.18684 0.21551 0.22000 0.22775 0.23813 0.24062 0.24655 0.27304 0.28165 0.29452 0.29981 0.31382 0.31620 0.32207 0.32349 0.32559 0.32625 0.32706 0.32863 0.32937 0.33065 0.33312 0.33472 0.33632 0.33718 0.33782 0.34999 0.35008 0.35078 0.35201 0.35867 0.38834 0.39946 0.41428 0.44356 0.45719 0.46063 0.49867 RFO step: Lambda=-6.62841367D-09. 1 2 0.00053680 0.00000017 0.00000040 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.82618 2.80138 2.79956 2.92543 2.92677 2.12774 2.91556 2.09289 2.08612 2.88588 2.08906 2.09841 2.87799 2.09166 2.09906 2.68619 2.68130 2.67957 2.66535 2.07462 2.66550 2.07455 2.08210 2.11755 2.08689 2.11763 2.08182 2.08679 2.67401 2.07085 2.07095 1.97526 1.97259 1.91807 1.95046 1.92849 1.91911 1.89171 1.87960 1.89283 1.93428 1.88949 1.93969 1.93113 1.89300 1.87564 1.99881 1.93089 1.86848 1.88899 1.91059 1.86128 1.97120 1.91704 1.90109 1.91702 1.90256 1.85090 2.12938 2.07733 2.07630 2.10187 2.09870 2.08246 2.11955 2.07662 2.08702 2.11771 2.07681 2.08866 1.93559 1.97808 1.90105 1.88865 1.87358 1.88341 1.97561 1.93863 1.90150 1.88882 1.88335 1.87240 2.08591 2.09731 2.09997 2.08440 2.09846 2.10032 -3.04381 -0.93584 1.15302 1.04477 -3.13044 -1.04159 1.11203 -1.01629 -3.11296 -2.94765 1.20721 -0.88945 0.99770 -1.13135 3.09301 -1.22729 2.92685 0.86802 -3.04935 1.11298 -0.94304 1.10459 -1.01627 -3.07230 -0.93985 -3.06070 1.16646 -2.93003 1.21287 -0.80867 -0.78739 -2.92768 1.33397 1.24853 -0.89176 -2.91330 -0.88822 -3.03475 1.22828 1.20798 -0.93856 -2.95871 -3.02198 1.11466 -0.90549 0.28004 -2.88208 2.44285 -0.71927 -1.81808 1.30299 0.35220 -2.80838 2.49875 -0.66184 -1.76346 1.35914 -0.04806 3.11235 3.11404 -0.00873 -3.11383 0.02521 0.00787 -3.13628 -3.11869 0.02451 0.00413 -3.13586 -0.00215 3.13940 -3.14117 0.00038 0.00164 -3.13886 -3.14157 0.00112 -0.00264 3.13785 3.13900 -0.00369 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00006 -0.00001 -0.00006 0.00002 0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 0.00048 0.00053 0.00069 0.00059 0.00063 -0.00035 -0.00036 -0.00031 -0.00045 -0.00046 -0.00041 0.00014 0.00021 0.00011 0.00014 0.00020 0.00011 0.00017 0.00021 0.00020 0.00018 0.00022 0.00022 0.00018 0.00022 0.00021 -0.00026 -0.00019 -0.00030 -0.00036 -0.00029 -0.00040 -0.00030 -0.00023 -0.00034 0.00018 0.00024 0.00017 0.00014 0.00020 0.00013 0.00011 0.00017 0.00010 0.00028 0.00033 0.00026 0.00031 0.00033 0.00038 -0.00032 -0.00032 -0.00038 -0.00038 -0.00035 -0.00035 0.00008 0.00008 0.00002 0.00003 -0.00006 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 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-0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00070 0.00065 0.00073 0.00072 0.00068 0.00075 -0.00052 -0.00046 -0.00047 -0.00061 -0.00054 -0.00055 0.00001 0.00007 -0.00005 -0.00004 0.00003 -0.00010 0.00015 0.00021 0.00021 0.00010 0.00016 0.00016 0.00009 0.00016 0.00016 -0.00010 -0.00003 -0.00012 -0.00019 -0.00012 -0.00022 -0.00016 -0.00009 -0.00019 0.00016 0.00022 0.00015 0.00012 0.00019 0.00011 0.00009 0.00015 0.00007 0.00012 0.00018 0.00011 0.00017 0.00019 0.00025 -0.00027 -0.00027 -0.00035 -0.00035 -0.00029 -0.00029 0.00011 0.00011 0.00005 0.00006 -0.00008 -0.00007 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 2.82623 2.80146 2.79961 2.92541 2.92675 2.12773 2.91560 2.09288 2.08612 2.88590 2.08905 2.09840 2.87798 2.09166 2.09904 2.68618 2.68128 2.67954 2.66532 2.07461 2.66546 2.07454 2.08206 2.11755 2.08688 2.11765 2.08182 2.08677 2.67398 2.07083 2.07093 1.97537 1.97248 1.91805 1.95034 1.92861 1.91910 1.89167 1.87964 1.89283 1.93433 1.88948 1.93972 1.93106 1.89300 1.87564 1.99873 1.93095 1.86844 1.88894 1.91064 1.86135 1.97117 1.91700 1.90113 1.91702 1.90254 1.85097 2.12941 2.07731 2.07629 2.10189 2.09868 2.08246 2.11956 2.07661 2.08702 2.11772 2.07679 2.08867 1.93552 1.97807 1.90105 1.88864 1.87366 1.88342 1.97555 1.93865 1.90158 1.88879 1.88329 1.87246 2.08591 2.09731 2.09997 2.08440 2.09847 2.10032 -3.04311 -0.93518 1.15375 1.04549 -3.12976 -1.04083 1.11151 -1.01675 -3.11343 -2.94826 1.20667 -0.89001 0.99770 -1.13127 3.09295 -1.22733 2.92688 0.86792 -3.04920 1.11319 -0.94283 1.10469 -1.01611 -3.07214 -0.93975 -3.06055 1.16661 -2.93012 1.21284 -0.80879 -0.78758 -2.92780 1.33375 1.24837 -0.89185 -2.91348 -0.88806 -3.03453 1.22842 1.20811 -0.93837 -2.95860 -3.02190 1.11481 -0.90542 0.28016 -2.88190 2.44296 -0.71910 -1.81788 1.30324 0.35193 -2.80865 2.49839 -0.66219 -1.76375 1.35885 -0.04795 3.11246 3.11410 -0.00868 -3.11391 0.02513 0.00785 -3.13630 -3.11873 0.02446 0.00408 -3.13591 -0.00217 3.13939 -3.14119 0.00036 0.00164 -3.13886 -3.14156 0.00112 -0.00261 3.13788 3.13901 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002853 0.000537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238269e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 2 10 11 3 4 14 5 15 16 6 17 18 7 19 20 7 8 9 12 21 13 22 23 24 25 26 27 28 13 29 30 1.4956 1.4824 1.4815 1.5481 1.5488 1.126 1.5428 1.1075 1.1039 1.5271 1.1055 1.1104 1.523 1.1069 1.1108 1.4215 1.4189 1.418 1.4104 1.0978 1.4105 1.0978 1.1018 1.1206 1.1043 1.1206 1.1017 1.1043 1.415 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 2 2 10 1 1 1 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 12 7 7 13 1 1 1 23 23 24 1 1 1 26 26 27 8 8 13 9 9 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 3 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 12 30 30 113.1742 113.0213 109.8973 111.7531 110.4945 109.9571 108.3871 107.6933 108.4512 110.8259 108.26 111.1359 110.6455 108.4608 107.4663 114.5234 110.6317 107.0559 108.2311 109.469 106.6435 112.9415 109.8384 108.9245 109.8374 109.0085 106.0488 122.0042 119.0221 118.9635 120.428 120.2468 119.3164 121.441 118.9814 119.5775 121.336 118.9927 119.6712 110.9012 113.3355 108.9223 108.2115 107.3482 107.9112 113.1939 111.0753 108.9482 108.2217 107.9079 107.2807 119.5139 120.1667 120.3194 119.4274 120.233 120.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 4 4 4 14 14 14 1 1 1 3 3 3 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 8 8 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 3 4 14 3 4 14 23 24 25 23 24 25 26 27 28 26 27 28 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 12 21 12 21 13 22 13 22 13 29 13 29 12 30 12 30 9 30 9 -174.3976 -53.6196 66.063 59.8608 -179.3612 -59.6786 63.7148 -58.2292 -178.3593 -168.8879 69.1681 -50.962 57.1638 -64.8214 177.2163 -70.3187 167.6962 49.7338 -174.7146 63.7691 -54.0323 63.2881 -58.2281 -176.0296 -53.8492 -175.3654 66.8331 -167.8781 69.4923 -46.3334 -45.1141 -167.7436 76.4307 71.5356 -51.0939 -166.9196 -50.8911 -173.8785 70.3752 69.2122 -53.7753 -169.5215 -173.147 63.8655 -51.8807 16.0449 -165.1311 139.9651 -41.211 -104.168 74.6559 20.1797 -160.9084 143.1677 -37.9204 -101.0389 77.873 -2.7538 178.3243 178.4216 -0.5003 -178.4092 1.4442 0.451 -179.6956 -178.6876 1.4043 0.2363 -179.6717 -0.123 179.8743 -179.9756 0.0217 0.0937 -179.8434 -179.9988 0.064 -0.1514 179.7857 179.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.510753 0.000000 2.482079 1.545174 0.000000 2.509039 1.545151 2.505532 0.000000 3.841889 2.524596 1.531082 2.991582 0.000000 3.849590 2.542361 2.873336 1.503447 2.540920 0.000000 4.340970 2.896123 2.532267 2.547209 1.504051 1.407863 0.000000 5.004598 3.822048 4.270293 2.500636 3.819943 1.404699 2.428114 0.000000 5.744740 4.290345 3.817287 3.824598 2.505171 2.429902 1.403963 2.790002 0.000000 1.494904 2.494268 3.829792 2.902733 5.015728 4.373621 5.203123 5.237187 6.568753 0.000000 1.496506 2.473416 2.980891 3.839089 4.333507 5.011563 5.205276 6.266437 6.569694 2.433770 0.000000 6.256565 4.959063 5.132953 3.793870 4.310507 2.433113 2.806973 1.395755 2.418344 6.592223 7.432388 0.000000 6.567899 5.147872 4.951232 4.312093 3.796751 2.809420 2.431924 2.418951 1.395787 7.165333 7.562888 1.398450 0.000000 2.186017 1.120366 2.187483 2.179727 2.716366 2.868960 3.093784 4.058206 4.371189 2.845391 2.707118 5.096133 5.224677 0.000000 2.737288 2.179794 1.108428 2.711191 2.182242 3.117814 2.907563 4.406498 4.111173 4.076388 3.417347 5.274314 5.153753 3.102674 0.000000 2.689900 2.198728 1.106870 3.481767 2.174866 3.941980 3.476297 5.345728 4.659857 4.138605 2.589490 6.175109 5.890396 2.590502 1.764828 0.000000 2.836474 2.187646 3.473983 1.107944 3.935332 2.148399 3.372679 2.666807 4.527744 2.641199 4.167091 4.031036 4.792008 2.470255 3.763645 4.345959 0.000000 2.647525 2.181671 2.839010 1.113539 3.543560 2.137717 3.140022 2.903858 4.349164 3.036512 4.089679 4.181801 4.769156 3.095037 2.592728 3.800850 1.773725 0.000000 4.641698 3.480407 2.166471 3.916673 1.109562 3.361440 2.154293 4.522861 2.694523 5.926024 5.019642 4.800431 4.053747 3.772635 2.448109 2.546229 4.929658 4.269404 0.000000 4.202628 2.884088 2.176626 3.580162 1.111225 3.153214 2.136113 4.358511 2.885347 5.302967 4.433105 4.767344 4.169196 2.632836 3.090054 2.446899 4.340370 4.336950 1.769560 0.000000 5.121747 4.171354 4.892288 2.690992 4.700113 2.162703 3.415286 1.088330 3.878314 5.058511 6.485263 2.151982 3.402660 4.440558 4.966164 5.961322 2.479128 2.931728 5.463907 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15955 0.83070 0.83984 0.79942 0.88282 0.88219 1.19739 0.08928 0.03222 0.39880 1.17442 0.81408 0.72989 0.56339 0.79302 0.87686 0.89894 -0.01841 0.01007 0.14287 1.17427 0.81416 0.72130 0.63912 0.87978 0.88237 0.90590 0.13498 0.12892 0.19078 1.17422 0.81407 0.72065 0.66953 0.87310 0.89778 0.92079 0.11190 0.18726 0.24053 1.17422 0.81416 0.72072 0.65587 0.87808 0.89668 0.91601 0.11871 0.17622 0.21549 1.17434 0.81380 0.75331 0.40646 0.91195 0.92334 0.77028 -0.07695 -0.16409 0.19913 1.17434 0.81381 0.75435 0.40271 0.92447 0.91190 0.76884 -0.10986 -0.12291 0.20374 1.17434 0.81400 0.75151 0.53738 0.92823 0.93758 0.76955 0.03290 0.20841 0.25337 1.17434 0.81400 0.75149 0.53610 0.92722 0.93911 0.76902 0.03780 0.19876 0.25327 1.17428 0.81431 0.73402 0.69547 0.93643 0.82060 0.92555 0.21525 0.11669 0.22092 1.17428 0.81428 0.73387 0.69203 0.87433 0.88446 0.92193 0.17484 0.16594 0.20491 1.17437 0.81412 0.75389 0.51370 0.93258 0.92977 0.76364 0.07391 0.05534 0.24511 1.17437 0.81412 0.75399 0.51577 0.94091 0.92138 0.76362 0.14764 -0.02368 0.24520 0.51323 0.28959 0.51089 0.25811 0.51710 0.28186 0.51486 0.25298 0.50667 0.25282 0.51250 0.26438 0.51119 0.26840 0.52128 0.24033 0.52104 0.24182 0.51695 0.23533 0.51644 0.28425 0.51420 0.26665 0.51609 0.28754 0.51621 0.25970 0.51455 0.25979 0.52055 0.25091 0.52060 0.25072 -0.7222 -0.1501 0.9424 1.1968 -74.8534 -72.6193 -83.5770 -0.4970 -2.9106 -0.0905 2.1632 4.3973 -6.5605 -0.4970 -2.9106 -0.0905 36.2509 4.9468 -4.8143 14.3823 2.5125 9.3320 5.1668 -1.0312 -3.3064 -1.3599 -2819.9493 -777.6203 -153.7718 4.7009 11.1433 12.6505 -7.5499 8.0568 -7.3151 -602.5849 -585.7842 -165.6299 -2.1924 8.7006 1.6955 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495551 0.000000 2.519776 1.548071 0.000000 2.501464 1.548778 2.511538 0.000000 3.876228 2.544645 1.542846 3.002853 0.000000 3.875910 2.587336 2.888205 1.527144 2.555936 0.000000 4.389813 2.952917 2.555698 2.579479 1.522966 1.421471 0.000000 5.038254 3.882585 4.296823 2.539267 3.849494 1.418885 2.446875 0.000000 5.807643 4.365419 3.855682 3.868190 2.550622 2.450514 1.417968 2.802877 0.000000 1.482428 2.485800 3.855059 2.913265 5.030345 4.409676 5.247902 5.289580 6.627495 0.000000 1.481462 2.482807 2.995501 3.843070 4.375797 5.059357 5.273330 6.328496 6.661297 2.426352 0.000000 6.313736 5.045057 5.180265 3.850694 4.365948 2.467869 2.843254 1.410443 2.439905 6.662442 7.523747 0.000000 6.639595 5.241279 5.002487 4.374004 3.856201 2.847731 2.465868 2.440914 1.410521 7.242070 7.668109 1.415025 0.000000 2.157300 1.125954 2.173430 2.184109 2.711618 2.928772 3.156080 4.148135 4.466214 2.806149 2.751342 5.218310 5.350286 0.000000 2.782718 2.167375 1.107511 2.705565 2.193603 3.098166 2.897411 4.390287 4.105033 4.122209 3.400545 5.270080 5.152870 3.084040 0.000000 2.749830 2.201732 1.103929 3.488152 2.162796 3.953609 3.487138 5.370395 4.686616 4.174104 2.631924 6.217860 5.932708 2.564814 1.783021 0.000000 2.842256 2.197130 3.476680 1.105481 3.918202 2.147226 3.375108 2.691162 4.541182 2.673905 4.203143 4.067996 4.828127 2.467515 3.766596 4.352451 0.000000 2.605119 2.154212 2.852372 1.110432 3.585366 2.166940 3.192585 2.938268 4.409371 3.020830 4.023690 4.237406 4.838872 3.074615 2.603994 3.812904 1.777170 0.000000 4.692634 3.502679 2.182798 3.951894 1.106861 3.389061 2.165333 4.562831 2.720165 5.959875 5.046746 4.856527 4.100506 3.756840 2.492818 2.522713 4.935117 4.353809 0.000000 4.188973 2.862862 2.173895 3.539598 1.110777 3.143642 2.157601 4.371424 2.969480 5.247249 4.472118 4.829141 4.258416 2.576067 3.095207 2.432412 4.256651 4.326085 1.771655 0.000000 5.136270 4.217089 4.913454 2.717853 4.727421 2.174394 3.438461 1.097840 3.900716 5.098950 6.528218 2.173298 3.434949 4.516766 4.949401 5.983477 2.504974 2.945330 5.509183 5.235631 0.000000 6.421564 4.986718 4.207963 4.749581 2.740513 3.440946 2.173665 3.900674 1.097804 7.376258 7.091946 3.434848 2.174350 5.027310 4.488797 4.849005 5.488720 5.285156 2.530395 3.008088 4.998512 0.000000 2.139386 2.787093 4.175559 2.588954 5.225256 4.068663 5.138382 4.711882 6.450085 1.101802 3.387751 6.119465 6.873914 3.252845 4.282205 4.729363 2.154916 2.505310 6.165020 5.576503 4.344023 7.310906 0.000000 2.183862 2.789926 4.256577 3.273394 5.226882 4.623935 5.425918 5.452354 6.754799 1.120558 2.808381 6.777814 7.347049 2.646625 4.761287 4.520377 2.804372 3.696743 6.237030 5.220608 5.269127 7.489903 1.800368 0.000000 2.116347 3.428330 4.633953 3.932657 5.940876 5.450073 6.262948 6.316703 7.657749 1.104336 2.587764 7.702389 8.294464 3.782485 4.788616 4.792416 3.720975 3.853716 6.800175 6.171429 6.068148 8.379329 1.777399 1.798988 0.000000 2.181317 2.776048 3.372503 4.210133 4.496675 5.309142 5.437952 6.572255 6.775721 2.815814 1.120601 7.714935 7.804204 2.569200 4.054722 2.915898 4.435684 4.644111 5.232383 4.313148 6.810999 7.155827 3.852493 2.741716 3.079699 0.000000 2.140589 2.794847 2.692370 4.210896 4.088047 5.235386 5.199047 6.587421 6.526536 3.387373 1.101652 7.677694 7.651973 3.186505 2.986717 2.034573 4.801840 4.316235 4.542384 4.258594 6.925933 6.819837 4.229359 3.851108 3.558195 1.800398 0.000000 2.115796 3.426000 4.005931 4.616044 5.441674 5.952726 6.285361 7.150182 7.687768 2.578541 1.104281 8.408311 8.645088 3.738903 4.239573 3.641226 4.856359 4.632178 6.081047 5.575506 7.229063 8.151549 3.558713 3.051463 2.247581 1.798941 1.776463 0.000000 7.214524 6.014369 6.241402 4.716917 5.461754 3.457407 3.939074 2.177991 3.436664 7.423465 8.482589 1.095847 2.183752 6.177181 6.287954 7.291832 4.774172 5.021404 5.933175 5.901807 2.503031 4.345015 6.777186 7.518028 8.443091 8.678199 8.689730 9.324890 0.000000 7.718177 6.306428 5.977038 5.469826 4.728749 3.943603 3.456223 3.437548 2.178813 8.335087 8.709952 2.184011 1.095898 6.375917 6.111436 6.855146 5.903215 5.910617 4.809336 5.059157 4.344572 2.505773 7.962448 8.417863 9.389657 8.819756 8.648984 9.703002 2.521797 0.000000 1.8929609 0.4529067 0.3746753 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6328 NPrTT= 31699 LenC2= 5969 LenP2D= 20457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.31D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.239299422850 -521.329486123044 -0.090186700194 -521.482971625955 -0.153485502911 -521.482215505639 0.000756120316 -521.484914560657 -0.002699055018 -521.485086625559 -0.000172064902 -521.485106253100 -0.000019627542 -521.484978679406 0.000127573694 -521.484978859807 -0.000000180401 -521.484978896884 -0.000000037077 -521.484978940500 -0.000000043616 -521.484978942891 -0.000000002391 -521.484978943179 -0.000000000288 -521.484978943203 -0.000000000024 -521.484978943203 0.000000000000 -521.484978943 15 5.190224015134e+02 -2.785460817947e+03 9.574883840628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84118706e-01 -5.90415694e-02 3.70783727e-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 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 1 1 -0.002432098 -0.000181680 0.016891549 -0.008161593 0.002225307 -0.016264294 -0.002054954 -0.002530755 0.000464681 -0.010759375 0.003724179 -0.000622618 -0.004077714 -0.011758869 0.000354099 -0.001521052 0.003251510 0.000823740 -0.000184069 -0.004612607 -0.000254126 0.000995691 0.002727876 0.000200063 0.002358884 -0.001707394 0.000021701 0.000821944 -0.001572130 -0.016717693 0.001664186 -0.000079180 -0.016966267 0.006673267 0.008906706 -0.000298623 0.010037393 -0.004486237 0.000982974 -0.001101910 -0.000347398 0.000992663 0.000425315 0.003440299 0.001358816 0.004029062 0.000100310 0.001333017 0.001991192 -0.001034751 -0.000323613 -0.003243294 -0.002259244 0.001932474 0.000744489 0.000892028 0.001329271 -0.001253694 -0.000185341 -0.000280920 -0.002446519 0.005551057 -0.000135748 0.000635424 -0.006078877 0.000186454 0.000851891 0.001853710 0.001262511 0.001770238 -0.000473116 0.010933805 -0.002098967 -0.001670374 -0.000320879 0.001165657 0.001380538 0.011245567 -0.002642725 0.001107169 0.001288607 -0.001966058 0.001249580 0.000101480 0.004152082 0.003911788 0.000092053 0.005627309 -0.001344104 0.000389257 0.016966267 0.005032206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.489728421837 -521.489742070585 -0.000013648748 -521.489741971351 0.000000099234 -521.489742165141 -0.000000193790 -521.489742169054 -0.000000003913 -521.489742170694 -0.000000001640 -521.489742170828 -0.000000000134 -521.489742170851 -0.000000000023 -521.489742171 8 5.186597564543e+02 -2.774074772198e+03 9.519873885112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.986038 -9.924027 -9.905968 -9.905749 -9.905038 -9.903582 -9.896795 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1.21511 0.80930 0.24180 -1.17432 -2.33705 -0.43691 -0.09608 -0.07310 0.03856 -0.07994 -0.06286 -0.06851 0.00834 -0.00118 -0.02314 -0.01571 -0.06106 -0.07180 -0.02317 0.00279 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15943 0.83085 0.83095 0.77124 0.88929 0.89059 1.21799 0.08072 0.02555 0.40473 1.17441 0.81410 0.72918 0.55850 0.79551 0.87554 0.89843 -0.01801 -0.00137 0.14817 1.17427 0.81418 0.72127 0.64469 0.87695 0.88176 0.90634 0.13036 0.12888 0.18868 1.17424 0.81408 0.72097 0.66981 0.86373 0.89639 0.92298 0.11780 0.18768 0.23178 1.17425 0.81416 0.72048 0.66672 0.87027 0.89408 0.91477 0.12488 0.18131 0.20601 1.17439 0.81384 0.75177 0.43782 0.90155 0.91557 0.76457 -0.07321 -0.16605 0.20208 1.17439 0.81384 0.75282 0.43326 0.91562 0.90364 0.76377 -0.11235 -0.13010 0.20611 1.17438 0.81403 0.75078 0.55103 0.92025 0.93040 0.76623 0.02538 0.20083 0.25817 1.17438 0.81403 0.75079 0.55053 0.91850 0.93193 0.76592 0.04249 0.19453 0.25803 1.17429 0.81431 0.73302 0.69733 0.93519 0.82565 0.91472 0.21539 0.11641 0.21332 1.17429 0.81431 0.73342 0.69409 0.86627 0.88755 0.92206 0.16147 0.16654 0.21402 1.17441 0.81415 0.75346 0.52726 0.92486 0.92201 0.75986 0.07229 0.05761 0.24898 1.17441 0.81416 0.75374 0.52836 0.93453 0.91215 0.75989 0.14255 -0.02045 0.24898 0.51163 0.30483 0.51118 0.26466 0.51755 0.27324 0.51551 0.25545 0.50733 0.25339 0.51317 0.26428 0.51085 0.27110 0.51712 0.25202 0.51682 0.25292 0.51696 0.23601 0.50882 0.30317 0.51356 0.27028 0.50852 0.30496 0.51622 0.25124 0.51352 0.27070 0.51659 0.25885 0.51656 0.25865 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 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 H H -0.101340 0.025524 -0.467378 -0.599461 -0.566912 0.277683 0.279000 -0.391484 -0.401130 -0.639633 -0.634011 -0.254885 -0.248306 0.183536 0.224155 0.209216 0.229036 0.239282 0.222554 0.218051 0.230854 0.230255 0.247029 0.188009 0.216163 0.186518 0.232545 0.215783 0.224555 0.224792 0.00000 -3.30639941e-01 -8.51176984e-02 3.25592952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8404 -0.2163 0.8276 1.1992 -74.1720 -72.6708 -84.1184 -0.2873 -2.4915 -0.1573 2.8151 4.3162 -7.1313 -0.2873 -2.4915 -0.1573 33.3189 4.5932 -4.0485 14.1261 2.4639 6.1647 4.2223 -1.5997 -3.2368 -2.2538 -2871.4673 -779.9631 -152.4596 3.7956 18.6820 12.0684 -4.4752 15.3021 -3.6441 -615.3549 -602.3087 -167.5103 -1.5471 10.2691 3.0760 0 -521.4897422 7.328E-9 7.996E-6 2.0929515,3.2090186,-5.3019701,-0.2135868,-1.852351,-0.1169785 C01 [X(C12H17N1)] -0.3306399 -0.0851177 0.325593 @ 0.000004680 -0.000008779 -0.000011927 0.000017414 -0.000005438 -0.000001322 -0.000017958 0.000011308 -0.000002610 -0.000004249 0.000012737 -0.000002657 0.000019986 -0.000014305 0.000013233 0.000004160 -0.000002702 0.000001935 0.000010793 0.000004264 0.000003210 0.000001776 -0.000004184 -0.000001009 0.000000917 0.000015701 0.000004188 -0.000017313 0.000030561 -0.000008766 -0.000007526 -0.000011280 -0.000013426 -0.000007887 0.000002174 0.000001171 -0.000006960 0.000005542 0.000002639 -0.000001966 0.000001173 -0.000002641 0.000008011 -0.000005308 0.000004214 0.000006445 -0.000002210 0.000002769 0.000002010 -0.000001782 -0.000001017 -0.000004346 -0.000009214 0.000000573 0.000002455 0.000003938 0.000000109 0.000004234 0.000008505 0.000000013 -0.000003414 -0.000000926 -0.000003087 0.000000611 0.000008887 0.000006532 -0.000002455 -0.000017584 0.000001297 -0.000003122 -0.000002993 -0.000005401 0.000001229 -0.000009000 -0.000004263 -0.000001066 -0.000003767 0.000002678 0.000003050 -0.000007903 0.000002586 0.000001869 -0.000010316 0.000007314 -0.000006643 0.000003018 -0.000000540 -0.000004738 0.000009884 0.000004205 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242461 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14255.inp" -scrdir="/scratch/" chk=000242461-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 000242461 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 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 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 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 1.0078250 1.0078250 2 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 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| 0.000197 0.000039 0.018866 0.006421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.050022e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.9378723448 164 380 164 48 48 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495551 0.000000 2.519776 1.548070 0.000000 2.501465 1.548778 2.511537 0.000000 3.876228 2.544645 1.542847 3.002853 0.000000 3.875910 2.587336 2.888205 1.527144 2.555936 0.000000 4.389814 2.952917 2.555698 2.579478 1.522967 1.421472 0.000000 5.038255 3.882586 4.296823 2.539267 3.849495 1.418886 2.446875 0.000000 5.807643 4.365419 3.855682 3.868190 2.550622 2.450514 1.417968 2.802877 0.000000 1.482427 2.485800 3.855058 2.913266 5.030345 4.409676 5.247902 5.289581 6.627495 0.000000 1.481462 2.482807 2.995500 3.843070 4.375797 5.059357 5.273331 6.328496 6.661297 2.426351 0.000000 6.313737 5.045058 5.180265 3.850693 4.365949 2.467870 2.843255 1.410443 2.439906 6.662443 7.523748 0.000000 6.639596 5.241279 5.002488 4.374004 3.856202 2.847731 2.465868 2.440914 1.410521 7.242070 7.668109 1.415026 0.000000 2.157300 1.125953 2.173430 2.184109 2.711618 2.928771 3.156080 4.148136 4.466214 2.806149 2.751343 5.218311 5.350286 0.000000 2.782718 2.167375 1.107510 2.705564 2.193603 3.098165 2.897411 4.390286 4.105033 4.122208 3.400545 5.270080 5.152871 3.084040 0.000000 2.749830 2.201731 1.103929 3.488151 2.162795 3.953609 3.487138 5.370394 4.686616 4.174103 2.631924 6.217860 5.932708 2.564814 1.783020 0.000000 2.842256 2.197130 3.476680 1.105481 3.918202 2.147226 3.375108 2.691163 4.541182 2.673905 4.203142 4.067996 4.828127 2.467515 3.766596 4.352451 0.000000 2.605120 2.154213 2.852372 1.110431 3.585366 2.166940 3.192585 2.938268 4.409371 3.020830 4.023690 4.237406 4.838872 3.074615 2.603994 3.812903 1.777170 0.000000 4.692634 3.502679 2.182798 3.951894 1.106861 3.389060 2.165333 4.562831 2.720165 5.959875 5.046746 4.856528 4.100506 3.756840 2.492818 2.522713 4.935117 4.353809 0.000000 4.188973 2.862861 2.173896 3.539597 1.110777 3.143641 2.157600 4.371424 2.969480 5.247248 4.472119 4.829142 4.258416 2.576067 3.095207 2.432411 4.256650 4.326085 1.771654 0.000000 5.136270 4.217089 4.913453 2.717853 4.727421 2.174394 3.438461 1.097841 3.900716 5.098950 6.528218 2.173298 3.434949 4.516765 4.949401 5.983477 2.504974 2.945330 5.509183 5.235630 0.000000 6.421565 4.986718 4.207964 4.749580 2.740514 3.440946 2.173665 3.900674 1.097803 7.376258 7.091947 3.434848 2.174350 5.027310 4.488797 4.849005 5.488719 5.285156 2.530395 3.008088 4.998511 0.000000 2.139387 2.787093 4.175559 2.588955 5.225257 4.068664 5.138383 4.711882 6.450085 1.101802 3.387751 6.119466 6.873915 3.252845 4.282205 4.729363 2.154917 2.505311 6.165020 5.576504 4.344023 7.310907 0.000000 2.183862 2.789926 4.256577 3.273395 5.226882 4.623935 5.425918 5.452355 6.754799 1.120559 2.808382 6.777815 7.347050 2.646625 4.761287 4.520377 2.804372 3.696744 6.237030 5.220608 5.269127 7.489904 1.800369 0.000000 2.116347 3.428331 4.633952 3.932658 5.940876 5.450074 6.262949 6.316703 7.657749 1.104337 2.587763 7.702390 8.294465 3.782485 4.788615 4.792416 3.720976 3.853717 6.800175 6.171429 6.068149 8.379330 1.777399 1.798989 0.000000 2.181316 2.776048 3.372503 4.210133 4.496675 5.309141 5.437952 6.572255 6.775720 2.815814 1.120602 7.714935 7.804204 2.569200 4.054722 2.915898 4.435683 4.644111 5.232383 4.313148 6.810998 7.155827 3.852493 2.741715 3.079698 0.000000 2.140589 2.794846 2.692369 4.210895 4.088046 5.235386 5.199047 6.587420 6.526535 3.387373 1.101651 7.677694 7.651973 3.186504 2.986717 2.034573 4.801840 4.316235 4.542384 4.258593 6.925933 6.819837 4.229358 3.851107 3.558194 1.800398 0.000000 2.115796 3.425999 4.005930 4.616044 5.441674 5.952726 6.285361 7.150182 7.687768 2.578540 1.104280 8.408311 8.645088 3.738903 4.239573 3.641226 4.856359 4.632178 6.081047 5.575506 7.229063 8.151549 3.558713 3.051463 2.247580 1.798941 1.776463 0.000000 7.214525 6.014370 6.241402 4.716917 5.461755 3.457407 3.939075 2.177991 3.436665 7.423465 8.482590 1.095847 2.183753 6.177182 6.287954 7.291832 4.774172 5.021404 5.933175 5.901808 2.503031 4.345015 6.777187 7.518028 8.443092 8.678199 8.689730 9.324890 0.000000 7.718178 6.306428 5.977038 5.469825 4.728749 3.943602 3.456223 3.437547 2.178813 8.335086 8.709952 2.184011 1.095898 6.375916 6.111436 6.855146 5.903214 5.910616 4.809336 5.059157 4.344571 2.505772 7.962449 8.417863 9.389657 8.819755 8.648983 9.703001 2.521797 0.000000 C12H17N 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,9,8,5,3,4,7,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:30NCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s6;s7;s1;s1;s8;s9s12;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8929610 0.4529067 0.3746752 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= 6328 NPrTT= 31699 LenC2= 5969 LenP2D= 20457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.31D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.255304672164 -521.340414431558 -0.085109759394 -521.487264324469 -0.146849892911 -521.486890850619 0.000373473850 -521.489605552229 -0.002714701610 -521.489735051218 -0.000129498989 -521.489755273755 -0.000020222537 -521.489756559100 -0.000001285345 -521.489746176672 0.000010382428 -521.489746378107 -0.000000201434 -521.489746363393 0.000000014714 -521.489746396691 -0.000000033299 -521.489746397571 -0.000000000880 -521.489746397662 -0.000000000091 -521.489746397657 0.000000000005 -521.489746398 15 5.186597409372e+02 -2.774074771399e+03 9.519874117193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791961. 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= 13530 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= 5.99D-15 1.08D-09 XBig12= 2.36D+02 8.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 5.89D+01 1.95D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 2.64D-01 6.39D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 3.94D-05 6.37D-04. 42 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 6.03D-09 7.02D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 6.88D-13 5.59D-08. 2 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 6.33D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.149 1.514 136.714 -1.466 2.785 81.140 272.399 0.592 258.700 -6.092 9.771 139.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.200S 2018-01-17T09:28:46.000+01:00 -13.98604 -9.92403 -9.90597 -9.90575 -9.90503 -9.90358 -9.89679 -9.89648 -9.89510 -9.89449 -9.89433 -9.89220 -9.88794 -0.83189 -0.77620 -0.72417 -0.69014 -0.66128 -0.64375 -0.62755 -0.57978 -0.55531 -0.53270 -0.51803 -0.48270 -0.44718 -0.42825 -0.42106 -0.39918 -0.39066 -0.38783 -0.38391 -0.36918 -0.35623 -0.35128 -0.34405 -0.33686 -0.33178 -0.31721 -0.31089 -0.30013 -0.29434 -0.28926 -0.27446 -0.26450 -0.21170 -0.20448 -0.15845 -0.03102 -0.02443 0.08105 0.08825 0.09458 0.10207 0.10776 0.10997 0.11692 0.13043 0.13734 0.13989 0.14125 0.14689 0.15037 0.16159 0.16535 0.17077 0.17639 0.18251 0.18572 0.20083 0.21046 0.21734 0.22187 0.23081 0.23598 0.24265 0.25257 0.26681 0.27150 0.27729 0.28599 0.29501 0.31111 0.32157 0.32684 0.33160 0.34107 0.35119 0.35968 0.36515 0.36754 0.37220 0.37416 0.38818 0.39901 0.40724 0.41116 0.41902 0.43120 0.43491 0.43831 0.44601 0.45192 0.47561 0.49051 0.50819 0.52687 0.53697 0.54526 0.57705 0.58488 0.59637 0.61927 0.63446 0.66449 0.68125 0.74380 0.76825 0.77891 0.80505 0.85009 0.86814 0.90555 0.91836 0.93237 0.93462 0.94858 0.98044 0.99200 1.02578 1.03655 1.04112 1.06045 1.08638 1.09117 1.11138 1.11969 1.14214 1.14443 1.16318 1.19307 1.20618 1.22930 1.25263 1.30650 1.32573 1.33852 1.43216 1.47229 1.51455 1.59842 22.34205 22.52221 22.55441 22.58865 22.59405 22.60451 22.63808 22.67754 22.69075 22.71707 22.73591 22.80178 31.56346 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 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 H H -0.101370 0.025379 -0.467332 -0.599371 -0.567009 0.277684 0.279050 -0.391457 -0.401151 -0.639561 -0.633974 -0.254886 -0.248311 0.183575 0.224156 0.209218 0.229021 0.239273 0.222565 0.218070 0.230848 0.230252 0.247014 0.187996 0.216147 0.186513 0.232540 0.215780 0.224553 0.224790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.101370 0.208954 -0.033959 -0.131077 -0.126375 0.277684 0.279050 -0.160609 -0.170900 0.011596 0.000860 -0.030333 -0.023521 0.00000 3.33872248e-01 8.63008276e-02 3.21899859e-01 1.74148745e+02 1.51397036e+00 1.36713563e+02 -1.46639326e+00 2.78497626e+00 8.11397360e+01 -2.8452 -0.0006 -0.0004 -0.0004 15.6195 23.4373 40.3702 69.8381 125.3572 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 39.9893 69.6849 125.3526 159.8809 185.7925 209.0797 252.7747 258.2635 306.2449 316.9581 339.7707 422.4950 432.1808 461.0772 478.7170 494.4272 516.0266 581.9319 607.0275 709.3286 733.6187 750.2720 794.0971 827.3954 867.3640 881.9830 897.8490 917.5049 953.9856 984.2237 1017.3360 1029.3509 1037.0335 1042.9572 1073.7554 1084.5212 1114.5743 1115.3488 1133.0163 1142.9029 1172.5435 1194.9375 1200.8005 1215.2411 1219.7676 1247.9618 1252.1188 1265.7150 1308.9642 1311.8984 1338.8125 1345.2380 1371.5462 1386.0399 1418.7457 1441.1718 1446.0337 1453.6014 1456.7693 1467.7830 1471.1497 1477.2408 1480.9913 1491.6525 1493.7817 1594.9708 1614.4633 2798.9837 2843.7921 2859.5370 2955.4460 2962.8593 2996.1594 3024.0311 3031.7927 3035.1997 3037.4569 3065.0912 3091.0175 3095.6180 3106.8904 3111.1461 3133.3311 3156.2096 2.8263 3.1111 2.5884 2.4653 1.9987 1.3191 1.4579 2.1499 2.3985 3.3720 2.9325 2.5197 2.8261 2.8297 2.5911 2.4748 3.3845 3.4353 5.0811 3.0958 4.2628 1.2178 2.3366 3.4234 1.5893 2.2772 1.5048 2.4848 1.4101 1.3199 2.3642 1.6487 2.3598 2.2159 2.2019 1.3344 1.8470 2.0181 1.4053 1.2602 1.0634 1.7253 2.4850 1.5319 2.0525 1.3935 2.1269 1.5309 1.3899 1.3170 1.5550 1.5075 1.9069 3.6543 1.1395 2.3849 1.1632 1.1493 1.0918 1.0796 1.0748 1.0564 1.0969 1.2873 1.5500 6.5240 6.4522 1.0799 1.0578 1.0579 1.0655 1.0628 1.0640 1.0917 1.0921 1.0760 1.0735 1.1010 1.0985 1.0989 1.0864 1.0892 1.0925 1.1004 0.0027 0.0089 0.0240 0.0371 0.0406 0.0340 0.0549 0.0845 0.1325 0.1996 0.1995 0.2650 0.3110 0.3544 0.3499 0.3564 0.5310 0.6854 1.1031 0.9177 1.3517 0.4039 0.8681 1.3808 0.7045 1.0437 0.7147 1.2324 0.7561 0.7533 1.4417 1.0293 1.4953 1.4201 1.4957 0.9248 1.3519 1.4791 1.0629 0.9698 0.8614 1.4515 2.1111 1.3329 1.7992 1.2787 1.9647 1.4450 1.4031 1.3354 1.6421 1.6073 2.1135 4.1362 1.3514 2.9184 1.4331 1.4308 1.3652 1.3703 1.3706 1.3582 1.4175 1.6875 2.0378 9.7785 9.9087 4.9846 5.0401 5.0968 5.4832 5.4969 5.6275 5.8821 5.9146 5.8405 5.8352 6.0943 6.1839 6.2042 6.1787 6.2113 6.3194 6.4587 0.5821 0.4006 0.2928 0.0367 0.2140 0.7930 3.6023 4.4747 7.0275 0.0285 0.6105 0.2578 5.8265 0.9342 2.4609 1.5532 2.9538 1.6408 6.4894 0.2575 0.4639 66.1711 19.9925 1.3055 8.3318 7.7468 6.9912 0.3097 4.8803 0.0042 17.9054 15.0958 13.6029 18.2427 1.9373 2.5823 13.4519 0.5552 8.1328 3.2670 0.1068 7.8254 0.7582 1.6481 1.5325 4.8495 3.1004 2.3202 0.4319 1.0032 4.0951 5.5212 24.3318 1.7113 2.0588 5.4925 10.8789 0.6384 25.3902 8.2756 4.2920 12.5003 8.3339 9.7296 49.2452 4.6758 0.9622 65.5370 69.3523 198.3957 30.2555 19.0565 19.3602 34.9652 20.0448 30.2598 72.7923 47.9174 38.3725 35.2253 18.2262 2.2377 30.7730 37.0368 7 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 1 1 -0.02 -0.04 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