Gaussian 09 GINC-KIMIK2064 CBGUSER 000276275 EM64L-G09RevD.01 19-Mar-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5715.inp" -scrdir="/scratch/" chk=000276275.chk nprocshared=4 mem=3GB #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 000276275 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 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 2 9 23 3 4 10 5 11 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 24 25 26 1.4907 1.4895 1.0279 1.5491 1.5466 1.1271 1.5326 1.1082 1.1078 1.5317 1.1108 1.107 1.5354 1.1095 1.1084 1.5341 1.1083 1.1089 1.5335 1.1079 1.1096 1.1078 1.1063 1.1022 1.0998 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 24 24 25 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 23 23 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 24 25 26 25 26 26 113.0566 109.7016 109.2776 116.0728 108.8784 106.4328 112.0006 106.4463 106.3966 117.1188 108.1259 108.5216 108.9205 108.1572 105.3795 116.3922 107.8695 108.2914 108.2843 109.4559 106.0603 116.2438 107.822 109.3935 108.9118 108.5484 105.3794 114.3346 109.5373 108.4081 109.8626 109.0307 105.262 114.6234 108.6185 109.3498 109.2795 109.245 105.3116 112.4646 108.921 110.2026 109.1022 110.2523 105.6552 108.3727 115.0828 109.5834 108.3926 107.0209 108.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 23 23 23 2 2 2 23 23 23 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 9 9 9 9 9 9 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 4 10 3 4 10 24 25 26 24 25 26 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 -62.699 169.8496 55.5257 59.5455 -67.9059 177.7702 -176.9257 61.5708 -60.468 60.593 -60.9105 177.0507 -40.2892 -163.7234 82.45 85.5991 -37.8351 -151.6617 -158.5065 78.0593 -35.7673 62.2776 -59.5913 -173.9666 -67.4504 170.6807 56.3054 176.625 54.7562 -59.6191 -44.7282 -167.2808 78.6081 78.2997 -44.2529 -158.3641 -167.6545 69.7929 -44.3183 56.3269 -67.4635 178.1759 177.9771 54.1866 -60.1739 -66.8264 169.3831 55.0226 -33.2124 -155.7376 89.8285 88.7671 -33.7582 -148.192 -156.9866 80.4881 -33.9457 -77.3067 161.6228 46.1489 46.3091 -74.7614 169.7647 161.1862 40.1157 -75.3582 87.4315 -151.6018 -35.9964 -150.4016 -29.4349 86.1705 -35.6657 85.301 -159.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3859 LenP2D= 13983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.98D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00455 0.00478 0.00499 0.00621 0.00846 0.01463 0.01810 0.01986 0.03083 0.03340 0.03530 0.04201 0.04440 0.04570 0.04638 0.04730 0.04888 0.05218 0.05456 0.05732 0.06087 0.06633 0.07080 0.07357 0.07495 0.08444 0.08629 0.08892 0.09004 0.09040 0.09117 0.09348 0.12073 0.12477 0.12801 0.12821 0.14602 0.15520 0.15773 0.16003 0.16074 0.17932 0.21061 0.21722 0.22596 0.26530 0.27365 0.28064 0.28625 0.28895 0.29097 0.29240 0.30760 0.31589 0.32501 0.32651 0.32698 0.32739 0.32780 0.32792 0.32823 0.32825 0.32844 0.32900 0.32962 0.33378 0.33435 0.33515 0.33539 0.33796 0.43179 RFO step: Lambda=-1.54625004D-06. 1 2 3 0.00249795 0.00000570 0.00000000 0.00000499 0.00000329 0.00000329 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 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 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 2.80426 2.78609 1.94220 2.95751 2.93228 2.10034 2.93370 2.09499 2.09628 2.92564 2.09230 2.09682 2.94333 2.09456 2.09506 2.93015 2.09816 2.09534 2.92897 2.09444 2.09821 2.09507 2.09639 2.08850 2.11203 2.09084 2.02217 1.95328 1.96061 2.01514 1.93376 1.84149 1.96180 1.85397 1.84305 2.04407 1.87694 1.90292 1.91296 1.87194 1.84534 2.04695 1.87702 1.87603 1.89219 1.89460 1.86988 2.05298 1.86525 1.90524 1.89894 1.88637 1.84429 2.02589 1.91454 1.87515 1.89244 1.90231 1.84514 2.03376 1.88184 1.91927 1.90623 1.87436 1.83883 1.98092 1.88608 1.92092 1.88974 1.92566 1.85554 1.91060 2.01326 1.90608 1.88076 1.87508 1.87313 -1.11480 2.91301 0.92642 1.16387 -1.09151 -3.07809 -3.08924 1.06985 -1.04078 0.91876 -1.20533 2.96722 -0.77623 -2.93803 1.35214 1.46535 -0.69645 -2.68946 -2.81041 1.31096 -0.68204 1.11354 -1.02274 -3.03098 -1.17002 2.97688 0.96865 3.09913 0.96285 -1.04538 -0.79303 -2.93289 1.36340 1.35037 -0.78949 -2.77638 -2.93740 1.20593 -0.78096 0.98052 -1.17142 3.11407 3.10898 0.95703 -1.04066 -1.14858 2.98266 0.98497 -0.52313 -2.67260 1.61429 1.59945 -0.55002 -2.54630 -2.68906 1.44466 -0.55163 -1.29406 2.89304 0.87369 0.86937 -1.22672 3.03711 2.86997 0.77389 -1.24546 1.42592 -2.76326 -0.73925 -2.72047 -0.62647 1.39754 -0.73477 1.35923 -2.89994 -0.00021 -0.00020 -0.00015 0.00028 0.00020 0.00002 0.00007 -0.00001 -0.00002 0.00003 0.00006 0.00001 0.00004 0.00004 0.00004 -0.00002 0.00003 0.00005 0.00006 0.00000 0.00001 0.00001 0.00003 0.00006 -0.00006 0.00006 0.00015 0.00000 -0.00005 0.00014 0.00005 -0.00010 -0.00016 0.00004 0.00002 0.00012 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00006 0.00000 0.00002 -0.00007 -0.00003 0.00000 0.00004 0.00006 -0.00002 -0.00006 -0.00004 0.00005 -0.00001 0.00000 0.00006 -0.00006 0.00017 -0.00003 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00006 0.00000 -0.00008 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00005 0.00004 0.00001 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00008 -0.00001 -0.00002 0.00005 0.00009 0.00005 0.00010 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00005 -0.00002 0.00004 -0.00002 0.00002 0.00007 0.00001 0.00005 0.00000 -0.00006 -0.00001 0.00002 0.00002 0.00007 0.00003 0.00002 0.00008 -0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00002 0.00005 -0.00002 -0.00007 0.00000 0.00000 0.00005 -0.00002 0.00003 0.00008 0.00002 -0.00001 0.00004 -0.00002 -0.00052 -0.00048 -0.00046 0.00020 0.00004 0.00036 -0.00019 -0.00018 -0.00002 -0.00001 0.00013 -0.00015 0.00015 -0.00008 -0.00008 0.00002 -0.00010 0.00003 -0.00019 0.00004 -0.00022 0.00016 -0.00035 0.00000 -0.00017 -0.00003 0.00124 0.00055 0.00101 0.00063 0.00056 -0.00063 -0.00025 -0.00010 -0.00039 -0.00010 0.00023 0.00007 -0.00051 0.00062 -0.00036 0.00022 0.00020 0.00014 0.00016 -0.00025 -0.00055 0.00050 0.00005 -0.00037 -0.00014 0.00033 -0.00048 0.00047 0.00019 -0.00015 -0.00003 -0.00003 -0.00054 0.00041 0.00033 0.00000 -0.00023 -0.00020 -0.00041 0.00056 0.00022 -0.00014 -0.00001 -0.00043 -0.00024 0.00047 0.00028 0.00044 -0.00043 -0.00038 -0.00045 -0.00120 -0.00194 -0.00142 0.00198 0.00124 0.00176 -0.00023 -0.00022 -0.00016 -0.00320 -0.00320 -0.00314 -0.00119 -0.00062 -0.00036 -0.00003 0.00054 0.00080 -0.00069 -0.00012 0.00014 0.00132 0.00080 0.00127 0.00017 -0.00035 0.00012 0.00064 0.00012 0.00059 -0.00116 -0.00136 -0.00064 -0.00136 -0.00156 -0.00084 -0.00171 -0.00191 -0.00119 -0.00007 -0.00054 0.00008 0.00047 0.00001 0.00063 -0.00022 -0.00068 -0.00007 0.00182 0.00157 0.00187 0.00213 0.00188 0.00218 0.00166 0.00141 0.00171 0.00080 0.00031 0.00055 0.00137 0.00088 0.00112 0.00070 0.00021 0.00045 -0.00202 -0.00139 -0.00192 -0.00146 -0.00084 -0.00137 -0.00215 -0.00153 -0.00206 -0.00093 -0.00105 -0.00012 0.00084 0.00054 -0.00015 0.00023 0.00014 -0.00005 0.00010 0.00009 0.00015 -0.00005 0.00022 0.00021 -0.00031 0.00026 0.00017 0.00033 -0.00002 0.00031 -0.00009 0.00042 0.00020 0.00014 0.00029 0.00081 0.00151 0.00069 -0.00009 -0.00024 0.00029 -0.00057 0.00042 0.00033 0.00007 -0.00035 0.00026 0.00045 0.00001 -0.00049 -0.00018 0.00027 0.00003 0.00013 0.00033 -0.00064 -0.00106 0.00039 0.00093 0.00022 0.00022 -0.00070 -0.00046 0.00016 0.00048 0.00035 0.00000 -0.00057 -0.00046 0.00035 -0.00024 0.00005 0.00078 -0.00050 0.00040 0.00016 -0.00028 0.00017 0.00022 -0.00075 -0.00020 -0.00016 0.00015 0.00027 -0.00033 0.00027 -0.00125 -0.00014 -0.00057 0.00201 0.00312 0.00269 -0.00030 -0.00038 -0.00073 -0.00396 -0.00404 -0.00439 0.00281 0.00245 0.00308 0.00185 0.00149 0.00212 0.00220 0.00185 0.00248 0.00066 0.00040 0.00099 0.00149 0.00122 0.00182 0.00107 0.00081 0.00140 -0.00398 -0.00386 -0.00369 -0.00403 -0.00391 -0.00374 -0.00438 -0.00426 -0.00409 -0.00049 -0.00076 -0.00043 -0.00016 -0.00042 -0.00010 -0.00067 -0.00093 -0.00061 0.00305 0.00303 0.00355 0.00299 0.00297 0.00349 0.00239 0.00237 0.00289 -0.00185 -0.00243 -0.00148 -0.00168 -0.00226 -0.00131 -0.00216 -0.00274 -0.00179 0.00062 0.00119 0.00052 0.00079 0.00136 0.00069 0.00063 0.00121 0.00053 -0.00144 -0.00153 -0.00058 0.00104 0.00058 0.00021 0.00004 -0.00003 -0.00007 0.00009 0.00022 0.00001 0.00010 0.00014 0.00013 -0.00028 0.00016 0.00020 0.00014 0.00002 0.00009 0.00008 0.00007 0.00020 -0.00003 0.00026 0.00204 0.00205 0.00169 0.00054 0.00033 -0.00034 -0.00082 0.00032 -0.00005 -0.00004 -0.00012 0.00034 -0.00006 0.00064 -0.00085 0.00004 0.00046 0.00018 0.00029 0.00008 -0.00119 -0.00057 0.00044 0.00057 0.00009 0.00055 -0.00119 0.00000 0.00036 0.00033 0.00032 -0.00004 -0.00110 -0.00006 0.00068 -0.00024 -0.00018 0.00058 -0.00091 0.00096 0.00038 -0.00042 0.00016 -0.00020 -0.00099 0.00026 0.00012 0.00058 -0.00016 -0.00071 -0.00018 -0.00246 -0.00208 -0.00199 0.00399 0.00437 0.00446 -0.00052 -0.00060 -0.00089 -0.00717 -0.00724 -0.00753 0.00162 0.00183 0.00272 0.00181 0.00203 0.00292 0.00152 0.00173 0.00262 0.00199 0.00120 0.00226 0.00166 0.00087 0.00193 0.00172 0.00093 0.00199 -0.00515 -0.00522 -0.00434 -0.00540 -0.00547 -0.00459 -0.00608 -0.00616 -0.00528 -0.00056 -0.00129 -0.00035 0.00032 -0.00041 0.00053 -0.00089 -0.00162 -0.00068 0.00487 0.00460 0.00542 0.00512 0.00484 0.00567 0.00405 0.00378 0.00460 -0.00104 -0.00212 -0.00092 -0.00030 -0.00138 -0.00018 -0.00146 -0.00253 -0.00134 -0.00140 -0.00020 -0.00141 -0.00068 0.00053 -0.00068 -0.00152 -0.00032 -0.00153 2.80281 2.78456 1.94162 2.95855 2.93286 2.10055 2.93374 2.09496 2.09621 2.92574 2.09252 2.09683 2.94343 2.09470 2.09519 2.92987 2.09832 2.09554 2.92911 2.09446 2.09830 2.09515 2.09646 2.08870 2.11200 2.09110 2.02421 1.95534 1.96230 2.01568 1.93409 1.84115 1.96099 1.85429 1.84300 2.04403 1.87681 1.90326 1.91290 1.87258 1.84449 2.04699 1.87748 1.87621 1.89248 1.89468 1.86869 2.05241 1.86569 1.90581 1.89902 1.88693 1.84310 2.02590 1.91490 1.87548 1.89276 1.90227 1.84403 2.03370 1.88253 1.91903 1.90605 1.87494 1.83792 1.98188 1.88646 1.92050 1.88991 1.92546 1.85455 1.91087 2.01339 1.90667 1.88059 1.87437 1.87294 -1.11726 2.91093 0.92443 1.16786 -1.08714 -3.07364 -3.08977 1.06925 -1.04167 0.91160 -1.21257 2.95969 -0.77461 -2.93620 1.35486 1.46716 -0.69443 -2.68655 -2.80890 1.31270 -0.67942 1.11552 -1.02154 -3.02871 -1.16837 2.97775 0.97058 3.10085 0.96378 -1.04339 -0.79818 -2.93812 1.35906 1.34497 -0.79496 -2.78097 -2.94349 1.19976 -0.78624 0.97996 -1.17271 3.11372 3.10929 0.95662 -1.04013 -1.14947 2.98104 0.98429 -0.51826 -2.66801 1.61971 1.60457 -0.54517 -2.54064 -2.68500 1.44844 -0.54703 -1.29511 2.89092 0.87276 0.86906 -1.22810 3.03693 2.86852 0.77136 -1.24680 1.42452 -2.76346 -0.74066 -2.72115 -0.62594 1.39686 -0.73629 1.35891 -2.90147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000061 0.008262 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.325517e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 2 9 23 3 4 10 5 11 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 24 25 26 1.4839 1.4743 1.0278 1.565 1.5517 1.1115 1.5524 1.1086 1.1093 1.5482 1.1072 1.1096 1.5575 1.1084 1.1087 1.5506 1.1103 1.1088 1.5499 1.1083 1.1103 1.1087 1.1094 1.1052 1.1176 1.1064 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 9 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 24 24 25 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 23 23 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 24 25 26 25 26 26 115.8618 111.915 112.3348 115.4592 110.7963 105.5095 112.4031 106.2245 105.5992 117.1164 107.5406 109.0295 109.6044 107.2544 105.73 117.2816 107.5451 107.4888 108.4146 108.5525 107.1363 117.6271 106.8709 109.1624 108.801 108.0812 105.6703 116.0751 109.6951 107.4379 108.4289 108.9941 105.7186 116.5259 107.8216 109.9661 109.2188 107.3927 105.3571 113.4984 108.0645 110.0604 108.2744 110.3324 106.3148 109.4695 115.3516 109.2105 107.7595 107.4343 107.3223 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 23 23 23 2 2 2 23 23 23 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 9 9 9 9 9 9 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 4 10 3 4 10 24 25 26 24 25 26 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 -63.8735 166.9029 53.08 66.6848 -62.5387 -176.3617 -177.0005 61.2979 -59.6324 52.6413 -69.0603 170.0094 -44.4746 -168.337 77.4721 83.9585 -39.9039 -154.0948 -161.0249 75.1127 -39.0782 63.8009 -58.5989 -173.6621 -67.0375 170.5627 55.4995 177.5672 55.1674 -59.8958 -45.4375 -168.0425 78.1171 77.3705 -45.2344 -159.0748 -168.3006 69.0944 -44.746 56.1799 -67.1175 178.4233 178.1313 54.8338 -59.6254 -65.8089 170.8937 56.4345 -29.9733 -153.129 92.4923 91.6419 -31.5137 -145.8925 -154.0717 82.7727 -31.6061 -74.1443 165.759 50.0585 49.811 -70.2857 174.0138 164.4373 44.3406 -71.3599 81.6994 -158.3231 -42.3558 -155.8715 -35.8939 80.0733 -42.0993 77.8783 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490727 0.000000 2.579137 1.549112 0.000000 2.471110 1.546641 2.566504 0.000000 3.048619 2.629256 1.532580 3.407274 0.000000 3.068340 2.616139 3.212138 1.531674 3.375640 0.000000 3.284908 3.100368 2.605232 3.264335 1.535381 2.550074 0.000000 3.706397 3.139391 2.959802 2.576017 2.582842 1.534072 1.533509 0.000000 1.489549 2.486022 3.107239 3.820601 3.514185 4.509980 4.167472 4.923657 0.000000 2.107873 1.127061 2.158385 2.155575 3.515915 3.534631 4.193216 4.166100 2.663809 0.000000 3.479578 2.167027 1.108194 2.626233 2.162944 3.275149 3.003193 2.900509 4.151514 2.589173 0.000000 3.010163 2.171948 1.107833 3.458907 2.152738 4.280947 3.517632 4.050031 3.014912 2.314771 1.762550 0.000000 2.685862 2.163427 3.502547 1.110830 4.393373 2.155819 4.196244 3.510663 4.017378 2.415042 3.638166 4.255184 0.000000 3.419114 2.166153 2.759586 1.106989 3.785488 2.168170 3.795621 2.882481 4.624622 2.453203 2.369236 3.582037 1.771933 0.000000 4.127467 3.536329 2.149561 4.220904 1.109491 4.148234 2.166243 3.066406 4.477062 4.299506 2.368113 2.524368 5.274949 4.369959 0.000000 2.990593 3.036418 2.169176 4.090924 1.108351 4.111328 2.160671 3.482708 3.032056 3.833372 3.055629 2.381203 4.941218 4.627300 1.763993 0.000000 2.813079 2.934011 3.722205 2.170232 3.679133 1.108349 2.699478 2.176514 4.244971 3.887490 4.059199 4.721309 2.445495 3.079183 4.591201 4.161133 0.000000 4.056676 3.541436 4.167726 2.155989 4.389570 1.108870 3.475329 2.166179 5.528444 4.308356 4.025480 5.233961 2.467791 2.449972 5.051732 5.187504 1.762119 0.000000 4.318651 4.185105 3.494533 4.319917 2.161252 3.443730 1.107900 2.168183 5.066011 5.258303 3.785818 4.298280 5.258554 4.763213 2.329858 2.620479 3.551990 4.216058 0.000000 2.840292 3.163442 3.104386 3.385935 2.172019 2.621352 1.109631 2.169025 3.723253 4.271446 3.740672 3.942564 4.101907 4.178170 3.030676 2.337261 2.300596 3.589147 1.762950 0.000000 4.647244 4.213341 4.043160 3.492036 3.470502 2.163942 2.165796 1.107772 5.884114 5.242046 3.925211 5.118183 4.297516 3.752098 3.800583 4.301594 2.600537 2.366692 2.323470 2.670056 0.000000 4.218081 3.283003 2.792744 2.739800 2.686128 2.179298 2.179436 1.106262 5.345453 4.146401 2.334439 3.823340 3.776606 2.616464 2.863755 3.754860 3.090459 2.610434 2.689700 3.068306 1.764189 0.000000 1.027908 2.076542 2.801526 2.734521 2.742224 2.778964 2.605696 3.218888 2.070347 2.973981 3.698386 3.412736 3.095951 3.745653 3.849857 2.643993 2.309546 3.815886 3.560331 1.929571 4.032279 3.936341 0.000000 2.113912 3.420714 4.113730 4.574878 4.282825 5.075425 4.716525 5.554156 1.102217 3.650467 5.174155 4.074954 4.629659 5.489047 5.269187 3.655332 4.582947 6.063551 5.532103 4.047119 6.411303 6.127642 2.403188 0.000000 2.194826 2.832372 2.863671 4.290445 3.027861 4.879180 3.963264 4.956047 1.099796 3.095980 3.951440 2.553415 4.720061 4.979090 3.838511 2.330244 4.721843 5.959107 4.721822 3.676298 5.917637 5.284642 2.502306 1.785891 0.000000 2.129206 2.742708 3.478098 4.086963 4.240654 5.071664 5.032647 5.617165 1.101994 2.441043 4.400516 3.172886 4.132577 4.748707 5.124836 3.868082 4.924215 6.013622 5.982581 4.698280 6.636392 5.901874 2.977230 1.772110 1.782351 0.000000 2.1519445 1.3635906 1.1027173 -9.88214 -9.88048 -9.88017 -9.87619 -0.81145 -0.73279 -0.68284 -0.67186 -0.59768 -0.57577 -0.56228 -0.49133 -0.48315 -0.43168 -0.40875 -0.40130 -0.39409 -0.37998 -0.35155 -0.35078 -0.34468 -0.34087 -0.32100 -0.31814 -0.28182 -0.27863 -0.27597 -0.26723 -0.25608 -0.25181 -0.15918 0.05628 0.08493 0.09541 0.10680 0.11613 0.12251 0.12665 0.12923 0.14345 0.14852 0.15512 0.16759 0.17436 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0.09904 -0.13981 0.04143 -0.57419 0.11134 0.06137 -0.17463 0.24238 -0.09988 -0.55746 -0.19993 0.21623 0.18840 0.09390 0.71810 0.48732 -0.20132 0.73687 -1.40968 0.27892 -0.31798 -0.03174 0.06236 0.43591 -0.22936 -0.63886 1.07263 1.61915 0.65037 -0.76618 0.33368 0.00816 -0.29770 0.29091 -0.48398 -0.28706 -0.16271 0.13687 -0.14614 -0.07840 0.04847 -0.15660 -0.04766 -0.11854 0.09736 -0.11405 0.02036 -0.00755 -0.01400 -0.02022 0.03318 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15945 0.83087 0.84089 0.78035 0.91976 1.16498 0.93394 0.09508 0.41155 0.16208 1.17441 0.81409 0.72954 0.58308 0.88470 0.87648 0.80764 0.11061 0.05916 0.02444 1.17429 0.81419 0.72382 0.62364 0.90256 0.87411 0.88634 0.18786 0.07839 0.18458 1.17430 0.81416 0.72561 0.62100 0.87288 0.89182 0.89317 0.07731 0.18828 0.17076 1.17429 0.81424 0.72432 0.60240 0.88968 0.88761 0.88337 0.14311 0.17240 0.11525 1.17429 0.81423 0.72556 0.60841 0.88390 0.88092 0.89651 0.15348 0.11294 0.17768 1.17430 0.81422 0.72512 0.61418 0.88346 0.89391 0.88150 0.15356 0.12740 0.16739 1.17428 0.81423 0.72474 0.61695 0.89412 0.86040 0.91024 0.14686 0.05389 0.15690 1.17427 0.81439 0.73339 0.68756 0.83306 0.90397 0.94526 0.12420 0.19431 0.24173 0.51313 0.29256 0.51471 0.28234 0.51639 0.27546 0.51219 0.27201 0.51577 0.29592 0.51509 0.27795 0.51636 0.28362 0.51487 0.27849 0.51547 0.27962 0.51618 0.27449 0.51891 0.28649 0.51627 0.29059 0.51493 0.29147 0.50996 0.24235 0.51451 0.26158 0.51933 0.27953 0.51444 0.26043 0.4569 -1.2514 -0.3710 1.3829 -57.5108 -60.2713 -57.4780 2.1950 0.7397 -1.8323 0.9092 -1.8512 0.9420 2.1950 0.7397 -1.8323 -3.2072 3.6822 2.5493 5.0409 -1.9366 -1.1369 -0.3760 0.7177 -2.3590 3.5316 -900.6702 -545.1527 -288.0720 -8.1300 10.1179 -8.9561 1.4261 -2.1286 -0.2842 -248.0956 -197.4328 -144.1597 -6.2685 6.4492 -1.5737 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483949 0.000000 2.578403 1.565045 0.000000 2.498991 1.551696 2.590022 0.000000 3.087670 2.659760 1.552447 3.428241 0.000000 3.147442 2.647055 3.255836 1.548183 3.404890 0.000000 3.409986 3.174196 2.660557 3.315314 1.557544 2.592893 0.000000 3.815612 3.217589 3.054364 2.628966 2.642833 1.550569 1.549944 0.000000 1.474334 2.506879 3.153533 3.845093 3.625048 4.588459 4.340788 5.062138 0.000000 2.078340 1.111453 2.157943 2.137901 3.536975 3.540802 4.248681 4.221270 2.660281 0.000000 3.481875 2.173530 1.108623 2.655492 2.189535 3.333979 3.060987 3.020033 4.181340 2.561141 0.000000 2.977035 2.193639 1.109302 3.493594 2.159227 4.326513 3.559367 4.142021 3.026649 2.346595 1.768164 0.000000 2.707816 2.160895 3.518770 1.107195 4.412524 2.169265 4.251816 3.552699 4.016515 2.396002 3.655410 4.282755 0.000000 3.432303 2.161895 2.763576 1.109591 3.783960 2.172834 3.813133 2.918273 4.637645 2.428884 2.375292 3.610932 1.783547 0.000000 4.152811 3.556904 2.153462 4.245616 1.108396 4.191525 2.183402 3.147028 4.566787 4.304406 2.387575 2.509847 5.295166 4.370231 0.000000 3.007774 3.058069 2.183833 4.098283 1.108658 4.121733 2.174151 3.520053 3.151846 3.861660 3.076838 2.384301 4.946430 4.620661 1.766771 0.000000 2.911322 2.968068 3.762581 2.188209 3.704612 1.110301 2.746961 2.173827 4.334877 3.904970 4.112354 4.758116 2.468583 3.090040 4.629156 4.164034 0.000000 4.124228 3.557316 4.205611 2.157586 4.421831 1.108806 3.519799 2.180107 5.588462 4.293629 4.080320 5.276255 2.464268 2.446149 5.102965 5.201279 1.768974 0.000000 4.452691 4.250257 3.527208 4.368976 2.170485 3.499986 1.108330 2.182126 5.256479 5.301606 3.815720 4.313571 5.318379 4.767744 2.325291 2.639248 3.628218 4.280057 0.000000 3.034291 3.283774 3.187968 3.472370 2.199957 2.675688 1.110326 2.159630 3.956454 4.382922 3.820489 4.012624 4.200843 4.232435 3.043888 2.351231 2.363391 3.639882 1.764380 0.000000 4.728072 4.276348 4.142997 3.537792 3.535772 2.167838 2.170049 1.108665 5.994110 5.286660 4.074330 5.215673 4.324004 3.807725 3.915856 4.328614 2.552071 2.390726 2.353090 2.594819 0.000000 4.360455 3.414470 2.954535 2.824790 2.793543 2.194311 2.197251 1.109361 5.530707 4.258029 2.529638 3.994131 3.843991 2.682657 2.987636 3.847823 3.096246 2.596123 2.663301 3.079903 1.775055 0.000000 1.027769 2.096875 2.879677 2.754401 2.868961 2.853695 2.804882 3.363258 2.093235 2.963196 3.785377 3.455625 3.073930 3.770895 3.976576 2.734780 2.371405 3.876185 3.782529 2.180020 4.134125 4.115389 0.000000 2.116906 3.442086 4.156329 4.601656 4.386080 5.155823 4.891446 5.686769 1.105189 3.654700 5.207079 4.079780 4.634163 5.506883 5.357187 3.761289 4.677195 6.129344 5.739504 4.282612 6.508670 6.301825 2.403087 0.000000 2.198599 2.875536 2.928397 4.349157 3.179314 5.000969 4.177565 5.144756 1.117639 3.101089 4.001498 2.552887 4.751224 5.020158 3.960700 2.503802 4.851127 6.067241 4.951601 3.937596 6.089580 5.520957 2.594091 1.795574 0.000000 2.114550 2.764556 3.531312 4.096151 4.355909 5.130719 5.195373 5.743588 1.106425 2.446553 4.421378 3.218303 4.112246 4.746317 5.218247 4.005251 4.997514 6.044959 6.157144 4.922659 6.735993 6.080713 2.986652 1.782794 1.791555 0.000000 2.1350455 1.3036209 1.0547960 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3853 LenP2D= 13910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.005978876034 -369.066540660396 -0.060561784362 -369.253814584411 -0.187273924015 -369.255261696370 -0.001447111959 -369.256939919574 -0.001678223204 -369.257004365415 -0.000064445841 -369.257012709272 -0.000008343857 -369.257611450412 -0.000598741140 -369.257612783460 -0.000001333048 -369.257612789228 -0.000000005768 -369.257612845214 -0.000000055986 -369.257612848133 -0.000000002918 -369.257612848394 -0.000000000261 -369.257612848418 -0.000000000024 -369.257612848422 -0.000000000004 -369.257612848 15 3.673956081151e+02 -1.866506550874e+03 6.249874684976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31129311. IVT= 66218 IEndB= 66218 NGot= 402653184 MDV= 372551842 LenX= 372551842 LenY= 372536025 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79774068e-01 -4.92354365e-01 -1.45951046e-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 7 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 -0.008848555 -0.007890101 -0.007414727 -0.003672756 0.012062995 -0.002039842 -0.003872339 -0.002173844 -0.009836417 -0.006162787 0.010601158 -0.003455469 -0.003535362 -0.011334592 0.000447948 0.004707100 0.006929049 0.000893766 0.004263204 -0.007130583 0.005721111 0.008976709 0.000212679 0.004456406 0.001261706 0.011316455 0.006309168 0.005962705 -0.002477543 0.007555971 -0.001124164 0.001255151 -0.000609467 0.000109734 -0.001813115 -0.000421702 -0.000411919 -0.002138287 -0.000319549 0.001268696 -0.001142261 -0.001543212 -0.000810534 0.000683764 -0.000343043 0.000126596 -0.000917785 0.000088009 0.000597455 -0.001246462 0.000842662 -0.000925900 0.000886622 -0.000842251 -0.000927264 -0.000926771 0.000331668 0.003096574 0.000923536 0.000997332 -0.000014976 0.000250566 0.001006838 0.000436504 0.000178283 -0.001539089 0.001094825 0.002282766 0.002684358 -0.001484280 -0.001201708 0.001832477 0.000398767 -0.008584208 -0.002852284 -0.000509735 0.001394237 -0.001950660 0.012062995 0.004340554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -369.260757531147 -369.260832878862 -0.000075347715 -369.260829469931 0.000003408931 -369.260835368107 -0.000005898176 -369.261211446262 -0.000376078155 -369.261212147581 -0.000000701319 -369.261212132040 0.000000015542 -369.261212181283 -0.000000049244 -369.261212182046 -0.000000000762 -369.261212182197 -0.000000000151 -369.261212182200 -0.000000000003 -369.261212182 11 3.671781720646e+02 -1.854454739144e+03 6.191320851417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31127893. IVT= 66218 IEndB= 66218 NGot= 402653184 MDV= 372551842 LenX= 372551842 LenY= 372536025 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= 7750 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 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 -13.966268 -9.913545 -9.902910 -9.886759 -9.886203 -9.884460 -9.883247 -9.880318 -9.878897 -0.808169 -0.725091 -0.677219 -0.669373 -0.595915 -0.573830 -0.562052 -0.488528 -0.483095 -0.427589 -0.403888 -0.398092 -0.394421 -0.380311 -0.349771 -0.346901 -0.342874 -0.338565 -0.320732 -0.315979 -0.281826 -0.280146 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15933 0.83105 0.83096 0.75260 0.92407 1.19013 0.93346 0.10127 0.43750 0.15973 1.17442 0.81409 0.73013 0.58628 0.88468 0.87360 0.81038 0.09730 0.04809 0.02221 1.17432 0.81420 0.72336 0.63750 0.89756 0.86909 0.88130 0.17466 0.07749 0.19034 1.17432 0.81417 0.72541 0.62848 0.86871 0.89040 0.89163 0.07733 0.18177 0.16601 1.17432 0.81425 0.72397 0.61454 0.88192 0.88295 0.88068 0.13338 0.17912 0.11177 1.17432 0.81424 0.72505 0.61772 0.87729 0.87798 0.89280 0.14287 0.11287 0.17814 1.17433 0.81424 0.72470 0.62301 0.87750 0.88677 0.87992 0.14790 0.11501 0.17809 1.17431 0.81425 0.72411 0.62711 0.88810 0.85148 0.90988 0.14324 0.05596 0.16278 1.17429 0.81443 0.73289 0.68574 0.82693 0.90458 0.94317 0.11636 0.20108 0.23968 0.51901 0.28901 0.51449 0.28852 0.51555 0.28346 0.51315 0.27392 0.51426 0.30391 0.51551 0.28264 0.51546 0.28623 0.51426 0.29061 0.51514 0.28409 0.51573 0.28105 0.51694 0.29501 0.51541 0.29577 0.51337 0.29689 0.50680 0.23669 0.51321 0.26735 0.51281 0.29514 0.51311 0.26420 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 N 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 -0.320111 -0.041180 -0.439829 -0.418223 -0.396907 -0.413274 -0.421457 -0.351230 -0.639133 0.191984 0.196994 0.200993 0.212937 0.181827 0.201853 0.198316 0.195136 0.200769 0.203223 0.188047 0.188818 0.189740 0.256518 0.219442 0.192054 0.222692 0.00000 1.63057749e-01 -4.00661008e-01 -8.23314899e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4145 -1.0184 -0.2093 1.1192 -57.6046 -60.1186 -57.0977 2.0346 0.5287 -1.6331 0.6691 -1.8450 1.1759 2.0346 0.5287 -1.6331 -3.3994 4.7932 3.8464 4.9560 -1.3111 -0.4331 -0.7835 1.4151 -2.3143 3.2780 -955.5007 -552.9594 -283.7910 -4.2753 6.5073 -4.7840 0.0489 -5.8000 -1.6819 -258.4149 -204.6858 -145.1411 -6.6621 5.2032 -0.3726 0 -369.2612122 5.433E-9 1.067E-4 0.497423,-1.3717131,0.87429,1.5126582,0.3930933,-1.2141606 C01 [X(C8H17N1)] 0.1630577 -0.400661 -0.0823315 @ -0.000000193 -0.000260856 -0.000262896 -0.000285734 0.000038308 0.000372391 0.000139372 -0.000136013 0.000001829 0.000160997 -0.000083631 0.000031149 -0.000036147 0.000146132 -0.000021563 0.000010844 -0.000155752 -0.000125393 0.000083210 -0.000018822 -0.000172401 -0.000185945 0.000090511 0.000137712 0.000264355 0.000062903 0.000003187 -0.000054851 0.000050286 0.000056460 -0.000028130 0.000006275 -0.000020014 0.000062558 0.000054192 -0.000125219 0.000015098 0.000101204 -0.000049235 -0.000017738 0.000122943 0.000012960 -0.000049778 -0.000110380 0.000020741 0.000002806 -0.000117848 -0.000033729 0.000030760 0.000078147 0.000056325 0.000048331 0.000030949 0.000119856 0.000003522 0.000021113 0.000084955 -0.000002908 -0.000137345 0.000040955 0.000073006 -0.000041743 -0.000109041 0.000043092 0.000015442 -0.000025427 -0.000137725 0.000116704 -0.000038452 -0.000059179 0.000017566 0.000035428 0.000001319 0.000065618 -0.000008251 -0.000080943 0.000044098 0.000017672 110.09230000000001 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000276275 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6143.inp" -scrdir="/scratch/" chk=000276275-Freq.chk nprocshared=4 mem=3GB #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 000276275 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 14 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 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 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 (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| 0.000427 0.000108 0.025017 0.007117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.560594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 498.8832537664 124 284 124 36 36 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 26 26 26 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483949 0.000000 2.578404 1.565046 0.000000 2.498991 1.551696 2.590022 0.000000 3.087669 2.659760 1.552446 3.428241 0.000000 3.147442 2.647054 3.255836 1.548182 3.404890 0.000000 3.409986 3.174196 2.660557 3.315315 1.557544 2.592894 0.000000 3.815612 3.217589 3.054364 2.628966 2.642833 1.550569 1.549945 0.000000 1.474335 2.506880 3.153533 3.845094 3.625048 4.588459 4.340788 5.062139 0.000000 2.078340 1.111453 2.157944 2.137901 3.536975 3.540801 4.248681 4.221270 2.660282 0.000000 3.481874 2.173529 1.108622 2.655492 2.189535 3.333978 3.060987 3.020033 4.181340 2.561140 0.000000 2.977036 2.193639 1.109302 3.493594 2.159227 4.326513 3.559367 4.142021 3.026649 2.346595 1.768163 0.000000 2.707816 2.160895 3.518770 1.107195 4.412524 2.169266 4.251817 3.552700 4.016515 2.396001 3.655410 4.282755 0.000000 3.432303 2.161895 2.763576 1.109591 3.783960 2.172834 3.813133 2.918272 4.637646 2.428884 2.375292 3.610932 1.783547 0.000000 4.152811 3.556904 2.153461 4.245616 1.108396 4.191524 2.183402 3.147028 4.566787 4.304406 2.387574 2.509847 5.295166 4.370230 0.000000 3.007774 3.058068 2.183833 4.098284 1.108657 4.121733 2.174150 3.520053 3.151846 3.861660 3.076838 2.384301 4.946431 4.620660 1.766772 0.000000 2.911322 2.968068 3.762582 2.188209 3.704612 1.110301 2.746961 2.173827 4.334878 3.904971 4.112354 4.758117 2.468583 3.090041 4.629156 4.164034 0.000000 4.124227 3.557316 4.205611 2.157586 4.421831 1.108806 3.519799 2.180106 5.588462 4.293628 4.080319 5.276255 2.464269 2.446149 5.102964 5.201278 1.768973 0.000000 4.452690 4.250256 3.527207 4.368976 2.170485 3.499985 1.108329 2.182126 5.256478 5.301606 3.815719 4.313571 5.318379 4.767743 2.325291 2.639247 3.628218 4.280056 0.000000 3.034291 3.283774 3.187968 3.472371 2.199957 2.675688 1.110326 2.159631 3.956454 4.382923 3.820489 4.012624 4.200844 4.232435 3.043889 2.351231 2.363391 3.639881 1.764379 0.000000 4.728072 4.276348 4.142997 3.537792 3.535773 2.167838 2.170050 1.108665 5.994110 5.286660 4.074330 5.215673 4.324005 3.807726 3.915856 4.328614 2.552071 2.390726 2.353090 2.594819 0.000000 4.360455 3.414470 2.954535 2.824790 2.793543 2.194310 2.197251 1.109361 5.530707 4.258029 2.529638 3.994131 3.843991 2.682657 2.987636 3.847823 3.096246 2.596122 2.663301 3.079903 1.775055 0.000000 1.027769 2.096875 2.879677 2.754401 2.868961 2.853695 2.804882 3.363258 2.093235 2.963196 3.785377 3.455625 3.073931 3.770895 3.976576 2.734779 2.371406 3.876185 3.782529 2.180020 4.134126 4.115389 0.000000 2.116906 3.442086 4.156330 4.601656 4.386080 5.155823 4.891446 5.686770 1.105188 3.654701 5.207078 4.079780 4.634163 5.506883 5.357187 3.761289 4.677195 6.129344 5.739504 4.282612 6.508670 6.301825 2.403087 0.000000 2.198599 2.875536 2.928397 4.349157 3.179313 5.000968 4.177564 5.144756 1.117639 3.101090 4.001497 2.552887 4.751224 5.020158 3.960699 2.503802 4.851127 6.067241 4.951600 3.937596 6.089580 5.520957 2.594090 1.795574 0.000000 2.114550 2.764556 3.531312 4.096151 4.355908 5.130719 5.195373 5.743588 1.106425 2.446553 4.421377 3.218302 4.112246 4.746316 5.218246 4.005251 4.997515 6.044958 6.157144 4.922659 6.735993 6.080713 2.986651 1.782794 1.791555 0.000000 C8H17N 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1350453 1.3036208 1.0547959 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= 3916 NPrTT= 19155 LenC2= 3853 LenP2D= 13910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.017381942892 -369.077120465512 -0.059738522620 -369.257804169594 -0.180683704082 -369.259090382076 -0.001286212482 -369.260861826087 -0.001771444011 -369.260922452380 -0.000060626293 -369.260929707875 -0.000007255495 -369.261211471527 -0.000281763652 -369.261212289860 -0.000000818333 -369.261212265142 0.000000024718 -369.261212326466 -0.000000061324 -369.261212327326 -0.000000000860 -369.261212327469 -0.000000000143 -369.261212327482 -0.000000000013 -369.261212327 14 3.671781766888e+02 -1.854454678572e+03 6.191320357894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31128105. IVT= 66430 IEndB= 66430 NGot= 402653184 MDV= 372551630 LenX= 372551630 LenY= 372535813 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31135153. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 7.73D+01 1.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 3.11D+00 2.55D-01. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 7.44D-03 7.76D-03. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 1.23D-06 1.00D-04. 29 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 4.68D-11 5.96D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 1.65D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.001 -1.369 88.869 -0.472 -0.856 82.444 143.257 -1.208 135.413 1.357 -0.805 140.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.500S 2018-03-19T10:10:06.000+01:00 -13.96627 -9.91353 -9.90291 -9.88676 -9.88621 -9.88446 -9.88325 -9.88032 -9.87889 -0.80817 -0.72509 -0.67722 -0.66937 -0.59592 -0.57383 -0.56205 -0.48853 -0.48310 -0.42758 -0.40390 -0.39809 -0.39442 -0.38031 -0.34977 -0.34690 -0.34288 -0.33856 -0.32073 -0.31598 -0.28183 -0.28015 -0.27612 -0.26628 -0.25571 -0.25200 -0.15345 0.05660 0.08904 0.09573 0.10840 0.11611 0.12373 0.12638 0.13048 0.14164 0.14836 0.15515 0.16643 0.17187 0.18065 0.18317 0.18448 0.18844 0.20379 0.21299 0.22056 0.22518 0.23303 0.24738 0.25307 0.27562 0.28523 0.29131 0.30042 0.30957 0.32126 0.32488 0.33414 0.34870 0.35546 0.36183 0.39381 0.40380 0.41488 0.42530 0.43858 0.45170 0.46007 0.47269 0.50245 0.52319 0.52862 0.55731 0.56440 0.58031 0.61581 0.72763 0.76808 0.79489 0.82364 0.88275 0.89842 0.92507 0.96895 0.98434 1.00064 1.01756 1.03752 1.06748 1.07242 1.08682 1.11889 1.12043 1.14175 1.14947 1.16252 1.17203 1.19870 1.21727 1.25844 1.29740 1.37936 1.43120 1.47999 1.58412 22.47285 22.55543 22.57902 22.60364 22.65944 22.67716 22.69754 22.70491 31.53075 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 N 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 -0.320199 -0.040710 -0.440113 -0.418298 -0.396933 -0.413361 -0.421171 -0.351458 -0.639133 0.191895 0.197045 0.201006 0.212928 0.181845 0.201871 0.198316 0.195169 0.200799 0.203182 0.187993 0.188835 0.189803 0.256500 0.219447 0.192045 0.222698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.063699 0.151185 -0.042062 -0.023525 0.003254 -0.017394 -0.029997 0.027179 -0.004942 0.00000 1.53505433e-01 4.04741405e-01 8.07359130e-02 9.80014328e+01 -1.36864550e+00 8.88689910e+01 -4.72499698e-01 -8.55625919e-01 8.24443708e+01 -20.0216 0.0003 0.0006 0.0009 14.0115 39.9759 97.6844 119.2745 154.3861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.1408 119.1114 154.3095 160.1898 214.0567 254.4239 279.6245 313.9199 372.2184 396.4645 445.0451 528.6348 599.8435 651.3216 719.6604 729.4786 797.5873 826.7428 856.4026 899.3159 925.8908 942.6449 1000.9264 1016.1336 1028.1245 1069.1362 1098.6421 1109.3595 1132.7796 1153.9366 1159.0659 1195.7673 1202.4184 1207.2507 1227.0672 1269.1687 1282.1949 1307.6821 1319.0988 1335.6105 1337.7828 1346.4739 1358.5220 1362.3674 1366.6402 1431.7267 1443.9196 1450.0199 1458.4362 1464.6308 1470.8080 1472.7886 1479.2597 1485.4147 1496.9057 2872.9506 2948.5570 2950.9318 2958.1087 2962.8044 2966.7936 2972.4783 2980.6037 3000.4141 3005.7754 3011.6175 3018.6783 3022.2451 3032.1287 3039.2879 3065.9356 3457.7634 2.5277 2.2581 1.7713 2.0261 1.4250 2.0058 2.2170 2.9770 2.1181 2.0662 2.1520 2.0528 1.4314 2.3386 1.8794 1.7016 2.0663 2.8248 1.6618 1.6850 1.9822 2.1047 1.6483 1.8509 2.0630 1.7039 1.2007 1.7965 1.9856 2.0568 2.6013 1.1197 1.3583 1.5335 1.4498 1.2048 1.1545 1.3210 1.4566 1.3371 1.4856 1.4520 1.3633 1.3843 1.3993 1.1248 1.2011 1.0849 1.0885 1.0762 1.0817 1.0890 1.0834 1.0858 1.0449 1.0559 1.0759 1.0624 1.0607 1.0639 1.0619 1.0662 1.0688 1.0970 1.0747 1.0978 1.0973 1.0999 1.1012 1.1008 1.0996 1.0740 0.0141 0.0189 0.0249 0.0306 0.0385 0.0765 0.1021 0.1728 0.1729 0.1914 0.2511 0.3380 0.3035 0.5845 0.5735 0.5335 0.7744 1.1376 0.7181 0.8029 1.0012 1.1019 0.9730 1.1260 1.2848 1.1475 0.8538 1.3026 1.5012 1.6136 2.0590 0.9433 1.1571 1.3169 1.2861 1.1434 1.1182 1.3309 1.4933 1.4054 1.5665 1.5510 1.4824 1.5138 1.5398 1.3584 1.4754 1.3439 1.3641 1.3602 1.3787 1.3918 1.3967 1.4115 1.3795 5.1347 5.5113 5.4507 5.4685 5.5026 5.5067 5.5502 5.5943 5.8187 5.7208 5.8662 5.8913 5.9193 5.9651 5.9911 6.0899 7.5658 1.3503 0.8008 0.4148 0.3109 2.1825 4.0890 0.0401 4.0917 2.3595 0.7534 0.6815 0.3224 107.3599 12.4724 7.7378 7.5697 10.7792 2.5631 7.7257 5.5238 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