Gaussian 09 GINC-KIMIK2079 CBGUSER 000269347 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10986.inp" -scrdir="/scratch/" chk=000269347.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 000269347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 6 20 5 8 17 29 30 5 7 18 19 8 9 10 11 12 13 21 14 22 15 23 16 24 16 25 17 26 17 27 28 1.4217 1.408 1.0039 1.347 1.4113 1.4143 1.0096 1.0097 1.491 1.5026 1.1155 1.1182 1.4408 1.4045 1.4049 1.4024 1.407 1.3862 1.0847 1.3912 1.0915 1.3931 1.0905 1.3854 1.0882 1.4189 1.0894 1.4131 1.0869 1.4116 1.0866 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 17 17 29 5 5 5 7 7 18 1 1 2 1 1 8 4 4 10 2 2 6 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 3 3 14 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 20 20 8 29 30 30 7 18 19 18 19 19 2 4 4 8 9 9 10 11 11 6 12 12 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15 106.581 126.7758 126.5735 106.1016 116.5301 116.5146 112.2041 113.2102 108.7096 108.8464 111.2819 110.2569 104.1141 112.0002 122.706 125.2782 105.74 132.5383 121.7212 120.0403 120.5512 119.4084 109.5751 130.5234 119.9014 116.9134 121.1709 121.9156 120.729 119.6293 119.6415 120.7231 119.9596 119.3171 117.8032 119.8625 122.3343 121.8695 119.6671 118.4634 119.6257 120.0253 120.3457 119.6349 119.9856 120.3766 121.7911 119.7626 118.4463 119.9702 120.0202 119.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 20 5 5 20 20 8 8 5 5 29 29 30 30 7 7 18 18 19 19 5 5 18 18 19 19 1 1 9 9 1 1 8 8 4 4 11 11 4 4 10 10 2 2 6 6 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 5 5 8 8 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 4 2 4 8 9 8 9 1 4 6 12 14 15 14 15 1 2 1 2 1 2 10 11 10 11 10 11 2 12 2 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 13 28 13 28 12 28 12 28 3 15 3 15 3 14 3 14 0.4302 179.0619 177.5398 -3.8285 -0.4512 179.8038 -177.5684 2.6866 -0.2111 -178.8007 -0.0861 179.9404 160.0088 -24.1826 23.8632 -160.3281 23.8746 -157.6795 -100.3319 78.1139 146.8603 -34.6939 74.0791 -106.0084 -163.1288 16.7838 -48.123 131.7895 0.3433 -179.68 -179.8776 0.0991 179.6498 -0.339 -0.0616 179.9495 -179.9965 -0.1389 0.0899 179.9476 -179.9259 -0.0856 -0.0128 179.8274 179.8981 -0.1003 -0.0731 179.9285 0.0029 -179.9975 179.9917 -0.0088 0.1325 179.4831 -179.7251 -0.3745 -0.285 -179.6743 179.8737 0.4844 0.016 -179.9839 -179.9856 0.0145 0.0202 -179.9799 -179.9794 0.0205 175.3841 -0.4307 -3.9644 -179.7792 -175.3063 0.5063 4.0806 179.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7307 LenP2D= 24296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00627 0.00829 0.01386 0.01500 0.01505 0.01524 0.01742 0.01777 0.01801 0.01957 0.01981 0.02038 0.02042 0.02051 0.02071 0.02091 0.02101 0.02128 0.02135 0.02144 0.02149 0.02183 0.02943 0.04301 0.04848 0.06544 0.10433 0.13529 0.15613 0.15987 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16144 0.16361 0.22004 0.22007 0.22069 0.22733 0.23031 0.23969 0.24530 0.24673 0.25000 0.25060 0.25787 0.27846 0.31787 0.32045 0.32885 0.33485 0.34653 0.34790 0.34892 0.34944 0.35048 0.35190 0.35299 0.35542 0.36109 0.39611 0.40973 0.41342 0.41697 0.41928 0.42399 0.42868 0.44271 0.44739 0.45093 0.45402 0.45983 0.46035 0.46329 0.46953 0.47736 0.48463 0.52635 0.58590 RFO step: Lambda=-1.36515290D-06. 1 2 3 0.00229963 0.00000281 0.00000000 0.00000232 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65232 2.64908 1.92644 2.54145 2.67573 2.63896 1.91919 1.91924 2.85096 2.88365 2.09431 2.08883 2.71939 2.66487 2.68520 2.67815 2.67122 2.66838 2.06990 2.65862 2.07370 2.66582 2.07414 2.66575 2.06804 2.69567 2.07084 2.69687 2.07347 2.69150 2.07310 2.07046 1.88185 2.17348 2.22581 1.83573 2.10940 2.10929 2.06400 1.99253 1.89767 1.85863 1.91025 1.94837 1.85018 1.95824 2.12966 2.19438 1.82451 2.32155 2.13712 2.11030 2.12040 2.05249 1.92443 2.26677 2.09197 2.03761 2.13276 2.11281 2.12182 2.08136 2.08000 2.12330 2.08288 2.07699 2.05990 2.09785 2.12543 2.12096 2.08265 2.07958 2.10293 2.09346 2.08679 2.10111 2.09279 2.08928 2.11881 2.08716 2.07721 2.10757 2.11089 2.06473 0.00316 3.10129 3.08050 -0.10454 -0.00580 3.13403 -3.08065 0.05918 0.00105 -3.09515 -0.00483 -3.13983 3.12372 -0.01903 0.01633 -3.12642 0.57011 -2.62105 -1.56811 1.52392 2.72835 -0.46281 1.09456 -2.04926 -3.05728 0.08208 -1.01450 2.12487 0.00665 -3.14078 -3.13341 0.00234 3.14080 0.00167 -0.00281 3.14124 3.13649 -0.00092 -0.00296 -3.14037 -3.13689 -0.00228 0.00255 3.13715 3.13408 -0.00799 -0.00037 3.14074 0.00144 -3.13931 3.14061 -0.00015 0.00120 -3.13659 3.13860 0.00081 -0.00036 3.13765 -3.13499 0.00302 -0.00095 3.14053 3.14113 -0.00058 0.00041 -3.14107 3.14117 -0.00031 3.14152 0.00106 -0.00386 3.13886 3.14126 -0.00147 0.00324 -3.13949 -0.00018 0.00017 -0.00009 0.00023 0.00019 -0.00016 -0.00009 -0.00009 0.00009 -0.00016 0.00000 0.00000 0.00012 -0.00026 -0.00014 -0.00002 -0.00019 0.00010 -0.00007 -0.00018 -0.00001 -0.00025 -0.00001 0.00004 -0.00003 -0.00029 -0.00004 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00011 0.00009 -0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00007 0.00012 -0.00019 0.00003 0.00002 -0.00005 0.00018 -0.00018 0.00000 -0.00007 0.00005 0.00002 0.00002 0.00007 -0.00010 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00008 -0.00008 0.00002 -0.00010 0.00009 0.00006 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00009 0.00002 0.00007 -0.00009 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 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 -0.00058 0.00027 -0.00017 0.00040 0.00050 -0.00075 -0.00030 -0.00031 0.00055 -0.00046 -0.00011 -0.00007 0.00040 -0.00061 -0.00025 -0.00007 -0.00050 0.00025 -0.00021 -0.00040 -0.00003 -0.00051 -0.00003 0.00018 -0.00012 -0.00076 -0.00009 0.00011 -0.00003 0.00013 -0.00004 -0.00008 0.00002 -0.00096 0.00098 -0.00043 0.00002 -0.00007 -0.00005 -0.00037 -0.00078 0.00001 0.00021 0.00014 0.00087 0.00047 0.00053 -0.00101 -0.00009 0.00016 -0.00007 0.00087 -0.00064 -0.00024 0.00004 0.00001 -0.00005 0.00005 0.00067 -0.00072 0.00006 0.00020 -0.00026 0.00020 0.00009 -0.00029 0.00003 0.00054 -0.00057 0.00002 -0.00069 0.00067 0.00034 -0.00028 -0.00006 0.00021 -0.00019 -0.00001 0.00003 -0.00058 0.00055 0.00017 0.00039 -0.00056 0.00025 0.00007 0.00100 0.00081 0.00017 -0.00015 -0.00052 -0.00084 -0.00056 -0.00041 0.00067 0.00020 -0.00150 -0.00176 0.00312 0.00286 -0.00343 -0.00360 -0.00286 -0.00303 -0.00350 -0.00367 0.00529 0.00539 0.00416 0.00426 0.00545 0.00555 -0.00052 -0.00010 -0.00024 0.00018 0.00023 0.00019 -0.00014 -0.00018 0.00013 -0.00002 0.00003 -0.00012 -0.00011 -0.00044 -0.00002 -0.00035 0.00043 0.00026 -0.00008 -0.00025 0.00001 0.00000 0.00005 0.00004 0.00007 -0.00014 0.00022 0.00001 -0.00009 -0.00011 0.00024 0.00022 -0.00004 -0.00010 0.00012 0.00006 0.00008 0.00014 0.00009 0.00015 -0.00042 -0.00017 -0.00022 0.00003 0.00043 0.00018 0.00045 0.00020 -0.00011 0.00016 0.00000 0.00009 0.00014 0.00024 0.00009 0.00010 -0.00005 -0.00007 0.00008 -0.00001 0.00003 -0.00010 -0.00012 0.00013 -0.00004 0.00016 0.00001 0.00006 0.00001 -0.00003 0.00000 0.00010 0.00002 -0.00012 -0.00001 -0.00007 -0.00001 0.00006 0.00002 0.00001 0.00005 0.00007 -0.00011 0.00022 0.00020 0.00010 -0.00019 0.00016 0.00029 -0.00020 -0.00013 0.00000 -0.00014 -0.00013 0.00018 -0.00004 0.00011 -0.00001 -0.00010 0.00023 -0.00030 0.00007 -0.00024 0.00019 0.00005 0.00008 0.00003 -0.00010 -0.00008 0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00004 0.00012 -0.00016 0.00000 -0.00016 0.00016 0.00005 -0.00004 -0.00001 -0.00007 0.00011 -0.00004 -0.00007 -0.00015 0.00022 -0.00005 0.00001 0.00004 0.00010 0.00022 0.00015 0.00028 -0.00010 0.00002 -0.00016 -0.00004 -0.00005 -0.00019 -0.00002 0.00004 0.00176 0.00209 -0.00199 -0.00166 0.00207 0.00222 0.00191 0.00205 0.00203 0.00218 -0.00196 -0.00198 -0.00156 -0.00159 -0.00182 -0.00184 0.00007 0.00002 -0.00003 -0.00008 0.00005 -0.00016 0.00019 -0.00002 0.00006 -0.00007 0.00009 -0.00005 0.00005 0.00010 0.00002 0.00008 -0.00014 -0.00003 -0.00008 0.00004 -0.00014 -0.00018 0.00007 0.00003 -0.00021 0.00013 -0.00008 0.00027 -0.00001 -0.00025 -0.00006 -0.00030 0.00012 0.00009 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00006 0.00055 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0.00363 0.00371 -0.00044 -0.00008 -0.00027 0.00009 0.00028 0.00003 0.00005 -0.00020 0.00019 -0.00010 0.00012 -0.00017 -0.00007 -0.00034 0.00000 -0.00027 0.00028 0.00023 -0.00016 -0.00021 -0.00013 -0.00018 0.00012 0.00007 -0.00015 -0.00001 0.00014 0.00028 -0.00009 -0.00035 0.00018 -0.00008 0.00008 -0.00002 0.00013 0.00004 0.00006 0.00016 0.00012 0.00021 0.00013 0.00005 -0.00002 -0.00009 -0.00001 0.00007 0.00025 0.00032 2.65163 2.64950 1.92627 2.54194 2.67638 2.63845 1.91898 1.91903 2.85147 2.88312 2.09428 2.08875 2.71982 2.66416 2.68483 2.67821 2.67068 2.66879 2.06971 2.65829 2.07368 2.66527 2.07411 2.66603 2.06794 2.69480 2.07075 2.69691 2.07343 2.69169 2.07308 2.07038 1.88191 2.17260 2.22667 1.83552 2.10961 2.10931 2.06375 1.99232 1.89718 1.85843 1.91033 1.94851 1.85091 1.95857 2.13037 2.19333 1.82453 2.32170 2.13695 2.11141 2.11947 2.05231 1.92423 2.26696 2.09198 2.03773 2.13346 2.11199 2.12179 2.08161 2.07977 2.12349 2.08292 2.07674 2.05996 2.09851 2.12471 2.12097 2.08181 2.08041 2.10332 2.09315 2.08671 2.10125 2.09271 2.08922 2.11877 2.08643 2.07798 2.10769 2.11130 2.06420 0.00351 3.10158 3.08166 -0.10345 -0.00573 3.13389 -3.08133 0.05829 0.00044 -3.09575 -0.00419 -3.13959 3.12398 -0.01870 0.01746 -3.12522 0.56875 -2.62243 -1.56906 1.52294 2.72688 -0.46430 1.09789 -2.04586 -3.05468 0.08476 -1.01087 2.12857 0.00621 -3.14086 -3.13368 0.00244 3.14108 0.00170 -0.00277 3.14103 3.13668 -0.00101 -0.00285 -3.14053 -3.13696 -0.00263 0.00255 3.13688 3.13437 -0.00776 -0.00053 3.14054 0.00132 -3.13949 3.14073 -0.00008 0.00105 -3.13660 3.13874 0.00109 -0.00045 3.13730 -3.13482 0.00294 -0.00087 3.14051 3.14126 -0.00054 0.00048 -3.14091 3.14129 -0.00010 -3.14154 0.00111 -0.00388 3.13877 3.14125 -0.00140 0.00349 -3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000072 0.008645 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.914766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 6 20 5 8 17 29 30 5 7 18 19 8 9 10 11 12 13 21 14 22 15 23 16 24 16 25 17 26 17 27 28 1.4035 1.4018 1.0194 1.3449 1.4159 1.3965 1.0156 1.0156 1.5087 1.526 1.1083 1.1054 1.439 1.4102 1.4209 1.4172 1.4135 1.412 1.0953 1.4069 1.0974 1.4107 1.0976 1.4107 1.0944 1.4265 1.0958 1.4271 1.0972 1.4243 1.097 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 5 5 6 5 17 17 29 5 5 5 7 7 18 1 1 2 1 1 8 4 4 10 2 2 6 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 3 3 14 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 20 20 8 29 30 30 7 18 19 18 19 19 2 4 4 8 9 9 10 11 11 6 12 12 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15 107.8221 124.5315 127.5295 105.1795 120.8598 120.8535 118.2587 114.1635 108.7286 106.4916 109.4493 111.6333 106.0073 112.1987 122.0204 125.7286 104.5369 133.015 122.448 120.9113 121.4898 117.5987 110.2615 129.8762 119.8613 116.7463 122.1982 121.0553 121.5711 119.2534 119.1751 121.6562 119.34 119.0026 118.0235 120.1982 121.7783 121.5218 119.3271 119.1511 120.4888 119.9465 119.5643 120.3849 119.908 119.7067 121.399 119.5856 119.0155 120.7547 120.9453 118.3 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 6 6 20 20 5 5 20 20 8 8 5 5 29 29 30 30 7 7 18 18 19 19 5 5 18 18 19 19 1 1 9 9 1 1 8 8 4 4 11 11 4 4 10 10 2 2 6 6 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 5 5 8 8 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 2 4 2 4 8 9 8 9 1 4 6 12 14 15 14 15 1 2 1 2 1 2 10 11 10 11 10 11 2 12 2 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 13 28 13 28 12 28 12 28 3 15 3 15 3 14 3 0.1808 177.691 176.4999 -5.9899 -0.3323 179.5666 -176.5084 3.3906 0.0602 -177.3392 -0.277 -179.8989 178.9761 -1.0904 0.9357 -179.1308 32.6652 -150.1749 -89.846 87.314 156.3228 -26.5172 62.7137 -117.4138 -175.1695 4.703 -58.1266 121.7458 0.3812 -179.9534 -179.5313 0.1341 179.9547 0.0955 -0.1612 179.9796 179.7074 -0.0525 -0.1698 -179.9297 -179.7307 -0.1309 0.1458 179.7456 179.5698 -0.4577 -0.0212 179.9513 0.0827 -179.8695 179.9437 -0.0085 0.0687 -179.7135 179.8288 0.0466 -0.0206 179.7743 -179.6217 0.1732 -0.0547 179.9391 179.9733 -0.033 0.0238 -179.97 179.976 -0.0177 -180.0042 0.0606 -0.2212 179.8436 179.9808 -0.0841 0.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295732 0.000000 6.118247 7.725670 0.000000 2.556372 2.521358 5.721919 0.000000 1.421707 1.346984 6.434596 1.490993 0.000000 1.407988 2.330289 7.370118 3.700393 2.268514 0.000000 2.906373 3.756542 4.219693 1.502560 2.499316 4.268336 0.000000 2.271311 1.411334 8.248113 3.657583 2.204701 1.440772 4.642894 0.000000 2.574651 3.661453 8.016167 5.050446 3.658299 1.404466 5.442062 2.485201 0.000000 3.439739 4.320973 3.714564 2.518884 3.200922 4.665950 1.404861 5.085286 5.724359 0.000000 3.596934 4.787461 3.715687 2.523199 3.479362 5.000189 1.402380 5.569734 6.034097 2.423864 0.000000 3.605677 2.559649 9.587961 5.001101 3.587728 2.465033 6.037871 1.406952 2.880709 6.412151 6.974115 0.000000 3.751263 4.180516 9.358366 6.044022 4.570796 2.378341 6.626600 2.789474 1.386187 6.886871 7.308903 2.450328 0.000000 4.429113 5.643021 2.448199 3.802353 4.470020 5.653456 2.430301 6.278479 6.524561 1.391185 2.804460 7.594906 7.761718 0.000000 4.555273 6.012589 2.447540 3.806555 4.676935 5.936720 2.429732 6.682257 6.802333 2.804055 1.393098 8.081066 8.143823 2.444775 0.000000 4.149024 3.755552 10.060543 6.024151 4.543600 2.771500 6.876471 2.391083 2.451928 7.179566 7.710249 1.385421 1.418948 8.227649 8.700663 0.000000 4.909201 6.377404 1.414257 4.310209 5.084165 6.224038 2.807660 6.992540 7.024724 2.424019 2.424505 8.359506 8.351101 1.413104 1.411631 8.936516 0.000000 3.138372 2.957471 6.222350 1.115466 2.129391 4.216752 2.172239 4.106588 5.542272 3.434313 2.645954 5.387943 6.499340 4.589916 4.030284 6.435428 4.831140 0.000000 3.396714 2.707993 6.209011 1.118207 2.133211 4.359507 2.161371 4.019624 5.743521 2.756793 3.319772 5.239136 6.603540 4.094734 4.497369 6.393985 4.811674 1.761527 0.000000 1.003874 3.255792 5.315429 2.864779 2.176676 2.162083 2.696648 3.248475 2.964826 3.175174 3.108095 4.536698 4.293280 3.904045 3.851102 4.923842 4.196751 3.426096 3.815611 0.000000 2.919877 4.503717 7.624115 5.475897 4.227337 2.173978 5.597409 3.472086 1.084715 5.823704 6.007938 3.965424 2.165169 6.416274 6.587382 3.443356 6.775156 5.970175 6.274138 2.940359 0.000000 3.546750 4.008912 4.595470 2.719555 3.151984 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6.284980 1.105360 2.108238 4.351586 2.189535 3.984524 5.746403 2.883219 3.312381 5.203353 6.618950 4.218674 4.528795 6.394698 4.913468 1.767962 0.000000 1.019429 3.246723 5.568979 2.817910 2.152052 2.178406 2.733834 3.244333 2.993632 3.159002 3.286426 4.546194 4.344019 3.974351 4.079426 4.963379 4.393322 3.264699 3.790863 0.000000 2.951789 4.540530 7.925553 5.497570 4.249626 2.198759 5.678814 3.497916 1.095345 5.803006 6.249116 3.995003 2.188473 6.464671 6.872782 3.472088 6.986165 5.895626 6.303520 2.994577 0.000000 3.423909 3.842728 4.617163 2.763584 3.046864 4.374317 2.178816 4.561447 5.443526 1.097353 3.425011 5.761922 6.457128 2.165340 3.913802 6.592229 3.448775 3.827435 2.810436 3.423599 5.722439 0.000000 4.083135 5.088013 4.618531 2.773578 3.854737 5.442805 2.176598 5.923384 6.495279 3.426416 1.097587 7.313948 7.763174 3.912216 2.167069 8.113879 3.447158 2.384265 3.558748 3.635622 6.511854 4.337972 0.000000 4.425562 2.875266 10.402967 5.415091 4.115282 3.463811 6.601634 2.179895 3.994028 6.862316 7.748466 1.094361 3.473809 8.148756 8.916989 2.193986 9.114930 5.799830 5.397040 5.423546 5.089356 6.232910 7.876634 0.000000 4.715575 5.311199 10.259448 7.109428 5.641110 3.402794 7.641841 3.913667 2.170379 7.722156 8.425404 3.454668 1.095843 8.549583 9.196803 2.181436 9.269598 7.510400 7.685539 5.157967 2.513894 7.368128 8.639965 4.366080 0.000000 5.157686 6.206780 2.693836 4.737247 5.211885 6.182237 3.457420 6.743013 6.948025 2.173574 3.911884 7.947288 8.104627 1.097234 3.444771 8.544944 2.187652 5.597587 4.968729 4.692490 6.865449 2.489562 5.009430 8.547780 8.840729 0.000000 5.617723 7.049381 2.697162 4.744034 5.723843 6.981031 3.457143 7.732924 7.800866 3.913476 2.176424 9.139240 9.181578 3.446000 1.097039 9.770489 2.186478 4.726300 5.430733 4.848372 7.536253 5.010814 2.489868 9.815700 9.927757 4.357486 0.000000 5.255108 4.713705 11.297470 7.085292 5.598424 3.888150 8.003539 3.418292 3.455833 8.143062 9.021446 2.171760 2.179786 9.233904 10.025941 1.095639 10.141030 7.480657 7.347085 6.056329 4.360080 7.574708 9.186320 2.528025 2.491725 9.537978 10.866041 0.000000 6.959093 8.496951 1.015590 6.380388 7.207690 8.217840 4.872070 9.064209 8.871123 4.561824 4.074345 10.420612 10.241436 3.377842 2.672855 10.936234 2.106303 6.696268 6.923773 6.126798 8.480614 5.512280 4.779557 11.141360 10.887523 3.706374 2.483403 12.010604 0.000000 6.811804 8.226694 1.015617 6.375862 7.047572 7.954274 4.869922 8.738851 8.579167 4.068919 4.561912 10.018542 9.867428 2.670796 3.376869 10.514007 2.106263 6.957363 6.781308 6.074780 8.245981 4.774810 5.512142 10.711773 10.502261 2.477238 3.709553 11.546799 1.743441 0.000000 1.2821789 0.2073047 0.1930182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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= 8256 NPrTT= 42591 LenC2= 7274 LenP2D= 24157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.343838775161 -704.396298164364 -0.052459389202 -704.543234939754 -0.146936775390 -704.015600260055 0.527634679699 -704.565251255381 -0.549650995326 -704.619099579520 -0.053848324139 -704.619848865722 -0.000749286202 -704.619881351468 -0.000032485746 -704.619895925935 -0.000014574467 -704.619985919510 -0.000089993575 -704.619986166577 -0.000000247067 -704.619986143638 0.000000022939 -704.619986400508 -0.000000256870 -704.619986408827 -0.000000008320 -704.619986409097 -0.000000000269 -704.619986409177 -0.000000000080 -704.619986409179 -0.000000000002 -704.619986409 17 7.015479769049e+02 -3.769560804206e+03 1.297817385715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92457885e+00 9.55057204e-01 6.63585843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018912746 -0.020590332 -0.010499269 0.003582111 -0.001257136 -0.001341788 -0.002329568 -0.007413863 -0.007789710 0.001398370 -0.011693710 -0.014604832 -0.013578776 0.004350078 0.008727444 0.003835639 -0.002222158 -0.003694935 -0.004591986 -0.002969408 -0.008168152 0.012839953 0.006261801 0.000391202 0.016953868 0.003307736 -0.002075516 -0.003513248 -0.005209695 0.001649928 -0.001742112 0.002067034 -0.004845426 0.008466109 -0.010528678 -0.010089682 -0.016538452 -0.000649608 0.004203397 0.002736178 0.000881602 0.003033463 0.003991930 0.002853905 0.002310093 -0.012341989 0.006789404 0.008586952 0.010490196 0.010263448 0.011742549 0.000835631 0.000680450 0.004557192 -0.004626624 0.006761494 0.002084594 0.011454621 0.007363694 0.003198263 0.001503011 0.006147671 0.004167286 -0.001812070 -0.002945903 0.000587431 -0.001535920 0.000867770 -0.003894586 -0.002012306 -0.003143357 -0.001877602 -0.002229255 0.002775688 0.002688631 0.002600993 -0.001974952 0.005803538 0.003901911 0.005503394 -0.001172359 -0.004483579 -0.001103839 0.000382065 0.004229311 0.010424758 -0.004720551 0.001428798 -0.005597290 0.010660382 0.020590332 0.007025120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.624452211579 -704.627277677706 -0.002825466126 -704.627255609298 0.000022068408 -704.627290173780 -0.000034564482 -704.627291170350 -0.000000996570 -704.627374789509 -0.000083619160 -704.627375155755 -0.000000366246 -704.627375014153 0.000000141602 -704.627375222108 -0.000000207955 -704.627375227580 -0.000000005472 -704.627375227926 -0.000000000346 -704.627375228023 -0.000000000097 -704.627375227983 0.000000000040 -704.627375228 13 7.010498272462e+02 -3.751533392617e+03 1.289147902081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.042385 -14.013380 -13.976400 -9.961968 -9.956197 -9.936843 -9.917520 -9.910513 -9.909149 -9.907780 -9.905861 -9.905112 -9.904440 -9.904134 -9.898757 -9.895413 -9.894501 -0.926567 -0.845433 -0.795447 -0.771905 -0.758896 -0.707898 -0.677119 -0.665880 -0.659852 -0.622509 -0.561853 -0.560181 -0.547967 -0.534806 -0.522403 -0.482018 -0.479156 -0.477395 -0.447645 -0.421005 -0.413648 -0.401711 -0.389349 -0.386311 -0.380771 -0.379099 -0.374638 -0.363836 -0.345412 -0.339693 -0.322818 -0.310595 -0.305747 -0.300819 -0.289807 -0.270214 -0.261345 -0.227988 -0.208776 -0.198094 -0.192525 -0.175776 -0.043858 -0.038239 -0.022054 -0.009036 0.016685 0.051530 0.064758 0.093743 0.094980 0.099598 0.103117 0.118802 0.122193 0.134767 0.141354 0.142231 0.150960 0.152922 0.154826 0.158905 0.163992 0.180496 0.186297 0.193843 0.205574 0.217772 0.220145 0.233225 0.239610 0.244711 0.264917 0.274933 0.281656 0.286497 0.289426 0.300640 0.308668 0.314184 0.321860 0.329948 0.336420 0.339231 0.346203 0.354016 0.358258 0.363767 0.368221 0.379298 0.380815 0.384571 0.387837 0.396304 0.401122 0.403139 0.408042 0.413153 0.416520 0.419379 0.432581 0.436101 0.442122 0.447839 0.461335 0.476052 0.486138 0.490923 0.497338 0.506724 0.515955 0.531016 0.548929 0.584117 0.593578 0.610895 0.621338 0.623204 0.633169 0.642851 0.646504 0.655644 0.663550 0.685372 0.698533 0.713792 0.734773 0.739687 0.786661 0.798574 0.834358 0.861146 0.893145 0.904319 0.907426 0.920168 0.934455 0.943021 0.953113 0.964603 0.971500 0.995865 1.011352 1.035613 1.047129 1.059543 1.108010 1.116644 1.137700 1.157138 1.180413 1.185382 1.193613 1.207094 1.287033 1.344768 1.372835 1.426473 1.447597 1.463971 1.470834 1.522205 22.290270 22.365693 22.495689 22.538091 22.555469 22.577466 22.582003 22.630704 22.647195 22.672279 22.684585 22.705716 22.778989 22.780822 31.486928 31.503996 31.585228 22.044123 22.047159 22.046632 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15915 0.83107 0.82765 0.74789 0.99636 1.03923 1.08554 0.17403 0.26378 0.32899 1.15981 0.83025 0.88769 0.76884 0.89657 1.05547 0.95721 -0.07277 0.29633 0.27663 1.15902 0.83143 0.80968 0.75610 1.04331 1.09364 1.02000 0.32059 0.38054 0.27976 1.17419 0.81415 0.71898 0.71373 0.85295 0.95016 0.90616 0.08443 0.24356 0.17839 1.17445 0.81407 0.77630 0.32886 0.91948 0.79626 0.81362 -0.06551 0.15754 0.12164 1.17432 0.81400 0.76044 0.29544 0.81092 0.91306 0.87488 -0.03720 0.02037 0.09005 1.17434 0.81407 0.74560 0.39908 0.86163 0.85585 0.88029 -0.00627 -0.02614 -0.15903 1.17435 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0.19877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.453693 -0.056038 -0.694057 -0.636680 0.163273 0.283714 0.460573 -0.011106 -0.377473 -0.355660 -0.434641 -0.345857 -0.216791 -0.407845 -0.409209 -0.234941 0.476929 0.234007 0.250105 0.325595 0.231099 0.240052 0.232574 0.246494 0.220975 0.217724 0.217066 0.222718 0.305261 0.305833 0.00000 1.84281425e+00 1.30380348e+00 9.15507876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6840 3.3139 2.3270 6.1917 -79.5594 -97.5674 -95.2117 5.5549 3.7020 -1.4587 11.2201 -6.7879 -4.4322 5.5549 3.7020 -1.4587 94.5517 12.1359 16.1376 15.0430 49.9028 76.2435 36.4578 8.9380 10.8229 -9.1673 -5181.5506 -606.8080 -697.8233 177.0117 254.2218 -219.7113 -110.8290 77.9098 -124.7807 -1038.0287 -1044.1022 -221.9490 13.3047 -15.3817 -101.6234 0 -704.6273752 6.566E-9 1.476E-4 8.3418448,-5.0466495,-3.2951953,4.1299496,2.7523223,-1.0845389 C01[X(C14H13N3)] 1.8428143 1.3038035 0.9155079 @ 0.000132516 -0.000019685 -0.000043695 0.000007704 -0.000200109 -0.000279474 -0.000076490 -0.000060128 -0.000057279 0.000249321 -0.000032994 -0.000171657 0.000127173 0.000442125 0.000335704 -0.000224487 0.000236425 0.000177084 -0.000138606 -0.000198760 0.000190837 -0.000421544 -0.000113033 0.000168435 0.000328735 -0.000076158 -0.000177655 0.000127436 0.000106375 -0.000034351 0.000124663 0.000066918 0.000083239 0.000270303 -0.000031063 -0.000104086 -0.000279682 -0.000310288 -0.000111024 -0.000159952 -0.000029968 -0.000148521 -0.000237065 -0.000087918 -0.000179908 0.000037338 0.000321493 0.000202673 0.000229297 0.000078201 0.000184820 -0.000017212 0.000066949 0.000022827 -0.000016659 -0.000002132 0.000036148 0.000005058 -0.000096973 -0.000095848 -0.000096010 -0.000049549 0.000013390 0.000017717 0.000005229 0.000019976 0.000022514 0.000014988 0.000016498 -0.000059208 0.000047462 0.000034978 0.000091311 0.000032813 0.000001443 -0.000019283 -0.000012368 -0.000025400 -0.000010378 -0.000016323 0.000005366 0.000034523 -0.000057010 -0.000063435 -0.000046863 -0.000062556 0.000074092 -0.000002173 0.000038037 -0.000075175 210.16989999999993 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269347 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27008.inp" -scrdir="/scratch/" chk=000269347-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 000269347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000156 0.092670 0.031621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.739576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.7082997632 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281445 0.000000 6.344630 7.807372 0.000000 2.547839 2.540546 5.797382 0.000000 1.403549 1.344878 6.561867 1.508662 0.000000 1.401830 2.342425 7.571853 3.709283 2.267036 0.000000 2.974049 3.779704 4.271445 1.525963 2.547424 4.323697 0.000000 2.246921 1.415936 8.369635 3.667884 2.193356 1.439038 4.672187 0.000000 2.578939 3.681923 8.254215 5.059959 3.661581 1.410189 5.500371 2.497409 0.000000 3.426311 4.252384 3.737790 2.564261 3.177927 4.613160 1.420949 5.000677 5.668232 0.000000 3.806635 4.928124 3.739874 2.568334 3.633628 5.208353 1.417216 5.742184 6.255152 2.427649 0.000000 3.590904 2.563092 9.702546 5.018005 3.581858 2.468718 6.067377 1.413550 2.899684 6.314558 7.155406 0.000000 3.773257 4.215952 9.590186 6.079982 4.593605 2.403081 6.701066 2.818146 1.412047 6.832014 7.552189 2.474188 0.000000 4.487857 5.612189 2.454598 3.865413 4.494136 5.661597 2.468138 6.239171 6.530556 1.406883 2.814679 7.535374 7.759592 0.000000 4.789573 6.147547 2.454434 3.871713 4.833054 6.162718 2.469220 6.855652 7.052200 2.816477 1.410692 8.261384 8.407937 2.447965 0.000000 4.161096 3.787172 10.235950 6.063394 4.563237 2.792826 6.938162 2.421117 2.476885 7.105928 7.936112 1.410657 1.426489 8.195890 8.933666 0.000000 5.096165 6.456509 1.396475 4.400916 5.204731 6.378692 2.874972 7.090480 7.192722 2.460363 2.459914 8.449199 8.518960 1.427122 1.424280 9.069152 0.000000 3.052270 3.034442 6.258006 1.108261 2.139628 4.176034 2.164032 4.131025 5.485305 3.465199 2.641939 5.435517 6.495634 4.630824 4.050345 6.475488 4.885845 0.000000 3.381912 2.654243 6.284979 1.105359 2.108238 4.351585 2.189535 3.984524 5.746403 2.883219 3.312380 5.203353 6.618950 4.218674 4.528795 6.394699 4.913468 1.767961 0.000000 1.019429 3.246723 5.568979 2.817910 2.152052 2.178405 2.733834 3.244333 2.993632 3.159002 3.286427 4.546193 4.344019 3.974351 4.079425 4.963378 4.393322 3.264699 3.790862 0.000000 2.951789 4.540530 7.925553 5.497570 4.249626 2.198759 5.678814 3.497916 1.095345 5.803006 6.249116 3.995003 2.188473 6.464671 6.872781 3.472088 6.986165 5.895626 6.303519 2.994577 0.000000 3.423909 3.842728 4.617163 2.763584 3.046864 4.374316 2.178816 4.561447 5.443526 1.097354 3.425011 5.761922 6.457128 2.165340 3.913803 6.592229 3.448775 3.827435 2.810436 3.423599 5.722439 0.000000 4.083136 5.088014 4.618531 2.773579 3.854737 5.442805 2.176598 5.923384 6.495280 3.426416 1.097587 7.313948 7.763175 3.912216 2.167069 8.113880 3.447158 2.384266 3.558748 3.635622 6.511854 4.337973 0.000000 4.425562 2.875266 10.402967 5.415091 4.115282 3.463811 6.601635 2.179895 3.994028 6.862316 7.748466 1.094361 3.473809 8.148757 8.916989 2.193986 9.114930 5.799830 5.397041 5.423546 5.089356 6.232910 7.876635 0.000000 4.715575 5.311198 10.259447 7.109427 5.641110 3.402795 7.641841 3.913667 2.170379 7.722156 8.425404 3.454668 1.095842 8.549583 9.196802 2.181436 9.269598 7.510400 7.685539 5.157967 2.513894 7.368128 8.639965 4.366080 0.000000 5.157686 6.206780 2.693836 4.737247 5.211885 6.182237 3.457420 6.743013 6.948025 2.173574 3.911884 7.947288 8.104627 1.097234 3.444770 8.544944 2.187651 5.597587 4.968729 4.692491 6.865450 2.489562 5.009430 8.547780 8.840730 0.000000 5.617723 7.049380 2.697162 4.744034 5.723843 6.981030 3.457143 7.732923 7.800866 3.913476 2.176424 9.139240 9.181578 3.446000 1.097039 9.770489 2.186478 4.726300 5.430733 4.848372 7.536253 5.010814 2.489867 9.815700 9.927757 4.357485 0.000000 5.255108 4.713705 11.297469 7.085292 5.598424 3.888150 8.003539 3.418293 3.455833 8.143061 9.021446 2.171761 2.179786 9.233904 10.025941 1.095638 10.141030 7.480657 7.347085 6.056329 4.360080 7.574708 9.186320 2.528025 2.491725 9.537978 10.866040 0.000000 6.959093 8.496951 1.015589 6.380387 7.207690 8.217840 4.872069 9.064209 8.871122 4.561823 4.074345 10.420612 10.241436 3.377842 2.672855 10.936233 2.106303 6.696269 6.923772 6.126798 8.480613 5.512280 4.779556 11.141360 10.887522 3.706373 2.483403 12.010603 0.000000 6.811803 8.226693 1.015617 6.375862 7.047572 7.954274 4.869922 8.738851 8.579167 4.068919 4.561912 10.018541 9.867428 2.670796 3.376869 10.514007 2.106262 6.957363 6.781308 6.074780 8.245980 4.774810 5.512142 10.711772 10.502261 2.477237 3.709553 11.546799 1.743441 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:13,16,9,12,10,11,14,15,4,7,17,6,8,5,3,1,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:30NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2s4;s1;s4;s2s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s3s14s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2821788 0.2073047 0.1930182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7274 LenP2D= 24157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.366372966587 -704.417393414392 -0.051020447805 -704.556150810910 -0.138757396518 -704.055671545071 0.500479265838 -704.574950084779 -0.519278539707 -704.626738349364 -0.051788264585 -704.627409912466 -0.000671563102 -704.627439970172 -0.000030057707 -704.627454065879 -0.000014095707 -704.627336702519 0.000117363360 -704.627336752031 -0.000000049512 -704.627336997228 -0.000000245197 -704.627337181530 -0.000000184301 -704.627337193594 -0.000000012064 -704.627337194483 -0.000000000889 -704.627337194595 -0.000000000112 -704.627337194620 -0.000000000025 -704.627337195 17 7.010500593459e+02 -3.751533723893e+03 1.289148027589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 4.92D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.01D+02 1.54D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 4.59D-01 6.53D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 2.33D-04 2.47D-03. 66 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 5.03D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 6.40D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.84D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.284 9.391 150.085 -17.788 -1.613 117.063 425.272 35.382 314.415 -52.662 -10.415 232.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.300S 2018-02-28T13:00:05.000+01:00 -14.04239 -14.01337 -13.97640 -9.96196 -9.95619 -9.93686 -9.91752 -9.91051 -9.90914 -9.90777 -9.90585 -9.90512 -9.90443 -9.90413 -9.89876 -9.89542 -9.89451 -0.92657 -0.84543 -0.79545 -0.77190 -0.75890 -0.70790 -0.67712 -0.66588 -0.65985 -0.62251 -0.56185 -0.56018 -0.54796 -0.53481 -0.52240 -0.48202 -0.47915 -0.47739 -0.44765 -0.42100 -0.41365 -0.40171 -0.38935 -0.38631 -0.38077 -0.37910 -0.37464 -0.36383 -0.34541 -0.33969 -0.32282 -0.31060 -0.30575 -0.30082 -0.28981 -0.27021 -0.26135 -0.22798 -0.20878 -0.19809 -0.19253 -0.17577 -0.04386 -0.03824 -0.02205 -0.00904 0.01668 0.05154 0.06476 0.09375 0.09499 0.09960 0.10311 0.11880 0.12219 0.13477 0.14135 0.14224 0.15096 0.15293 0.15483 0.15890 0.16400 0.18051 0.18632 0.19380 0.20557 0.21776 0.22015 0.23322 0.23963 0.24472 0.26494 0.27490 0.28163 0.28649 0.28948 0.30064 0.30868 0.31419 0.32188 0.32991 0.33641 0.33922 0.34619 0.35404 0.35829 0.36377 0.36823 0.37929 0.38082 0.38459 0.38781 0.39631 0.40114 0.40314 0.40805 0.41323 0.41653 0.41939 0.43260 0.43612 0.44213 0.44783 0.46133 0.47605 0.48613 0.49095 0.49734 0.50673 0.51594 0.53102 0.54896 0.58412 0.59360 0.61090 0.62135 0.62322 0.63318 0.64286 0.64650 0.65562 0.66356 0.68538 0.69854 0.71380 0.73477 0.73971 0.78668 0.79857 0.83435 0.86114 0.89315 0.90433 0.90743 0.92018 0.93446 0.94302 0.95311 0.96459 0.97154 0.99586 1.01133 1.03566 1.04714 1.05952 1.10804 1.11665 1.13771 1.15713 1.18041 1.18537 1.19363 1.20710 1.28703 1.34480 1.37284 1.42651 1.44759 1.46397 1.47084 1.52221 22.29028 22.36569 22.49569 22.53810 22.55547 22.57747 22.58200 22.63071 22.64719 22.67228 22.68458 22.70573 22.77899 22.78082 31.48694 31.50399 31.58523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.453630 -0.056060 -0.694138 -0.636783 0.163392 0.283583 0.460948 -0.011098 -0.377458 -0.355827 -0.434766 -0.345914 -0.216777 -0.407863 -0.409235 -0.234902 0.477011 0.234001 0.250076 0.325578 0.231094 0.240056 0.232609 0.246529 0.220974 0.217728 0.217069 0.222710 0.305264 0.305828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.128052 -0.056060 -0.083046 -0.152707 0.163392 0.283583 0.460948 -0.011098 -0.146363 -0.115771 -0.202157 -0.099384 0.004197 -0.190135 -0.192166 -0.012191 0.477011 0.00000 1.95467289e+00 1.39069953e+00 -4.23146113e-01 2.49283743e+02 9.39105582e+00 1.50085458e+02 -1.77883678e+01 -1.61297804e+00 1.17062976e+02 -10.3046 -6.5358 -0.0008 -0.0008 -0.0006 1.9760 13.5677 24.7164 40.9997 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 13.0291 24.2485 40.9974 120.2963 135.2914 217.5512 252.0856 274.5658 309.8790 321.5088 351.7493 372.0587 388.6506 409.7911 429.5802 439.3868 499.9613 506.6863 563.9423 582.6348 613.2900 625.7700 637.0637 654.1350 687.6364 730.9925 753.2871 772.2866 777.1182 816.4599 819.9945 829.8938 836.5943 856.9513 880.2190 921.5332 934.3582 946.8099 957.9455 968.1256 973.9789 1000.7542 1007.2158 1019.6912 1108.9700 1127.4485 1158.1588 1165.4552 1189.2520 1195.8733 1212.6605 1217.5161 1256.1447 1288.2110 1303.3473 1314.4751 1325.0332 1362.4223 1384.8582 1411.9677 1433.8062 1443.0513 1457.6255 1474.6723 1517.0963 1520.3117 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