Gaussian 09 GINC-KIMIK2133 CBGUSER 000071545 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7439.inp" -scrdir="/scratch/" chk=000071545.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000071545 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 4 6 8 5 7 9 10 11 7 17 18 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 1.3528 1.3465 1.4105 1.4014 1.4052 1.4439 1.3801 1.3921 1.3964 1.3962 1.3875 1.0877 1.0849 1.3918 1.0878 1.3971 1.0885 1.3949 1.0876 1.3948 1.0876 1.3893 1.0857 1.086 1.3948 1.086 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 6 1 1 5 1 1 2 3 3 10 2 2 7 3 3 6 2 2 12 4 4 13 5 5 14 5 5 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 3 3 3 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 4 6 8 8 5 7 7 2 9 9 10 11 11 7 17 17 6 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 118.2138 118.0876 120.3312 121.5812 114.8904 124.1184 120.9912 121.8482 120.0901 118.0616 120.1065 120.1053 119.7882 120.1975 120.7096 119.0929 117.5345 122.1796 120.2859 120.3954 120.6159 118.9887 121.6239 119.789 118.5871 120.1064 120.8404 119.0532 120.1096 120.8406 119.0498 119.5878 120.1889 120.2233 120.0 119.9199 120.0801 119.9981 120.0071 119.9948 119.9999 120.0176 119.9825 119.9979 119.9993 120.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 6 6 8 8 4 4 8 8 4 4 6 6 1 1 7 7 1 1 5 5 1 1 2 2 3 3 11 11 3 3 10 10 2 2 17 17 2 2 19 19 4 4 20 20 5 5 21 21 5 5 22 22 8 8 23 23 10 10 25 25 11 11 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 7 2 9 1 9 1 9 7 17 7 17 12 19 12 19 10 11 10 11 6 18 6 18 13 20 13 20 14 21 14 21 15 22 15 22 3 18 3 18 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 15 27 15 27 14 27 14 27 -179.995 -0.0048 0.0047 179.9904 -0.0002 -179.9861 179.9854 -0.0005 -0.0046 179.99 -179.99 0.0047 0.0098 -179.9958 179.9948 -0.0108 -90.0045 89.9731 90.0049 -90.0175 0.0 -179.9909 179.9897 -0.0012 -179.9952 0.0121 -0.009 179.9983 179.9903 0.0191 0.0126 -179.9586 -179.9847 -0.0235 -0.0071 179.9542 0.0047 179.9958 -179.9901 0.0011 -0.0095 179.998 179.996 0.0035 0.0094 -179.988 -179.9978 0.0048 -0.0115 -179.9962 179.9603 -0.0245 0.0003 179.9877 -179.9617 0.0258 0.0 179.9974 179.9926 -0.01 0.0047 -179.9904 179.9894 -0.0057 0.0009 179.996 -179.9865 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6379 LenP2D= 21711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.46D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01508 0.01923 0.02019 0.02039 0.02072 0.02104 0.02120 0.02122 0.02146 0.02149 0.02151 0.02153 0.02156 0.02156 0.02156 0.02157 0.02160 0.02168 0.02182 0.02194 0.02214 0.02256 0.02299 0.02339 0.12168 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16026 0.16165 0.21342 0.22000 0.22008 0.22103 0.22400 0.22942 0.23592 0.24543 0.24925 0.24998 0.26213 0.34989 0.35068 0.35086 0.35090 0.35122 0.35257 0.35279 0.35283 0.35300 0.35340 0.35594 0.38142 0.39766 0.41748 0.42161 0.42348 0.42598 0.44151 0.45173 0.45622 0.46279 0.46444 0.46481 0.46736 0.46979 0.47399 0.48553 0.51636 0.56070 RFO step: Lambda=-3.33188250D-06. 1 2 3 0.00183355 0.00000204 0.00000000 0.00000089 0.00000013 0.00000013 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 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 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 2.55400 2.62730 2.74214 2.70710 2.70687 2.84321 2.72053 2.70706 2.67879 2.67880 2.63578 2.07222 2.06805 2.63935 2.07311 2.63998 2.06792 2.67117 2.07107 2.67117 2.07106 2.70761 2.07041 2.07071 2.67235 2.07107 2.67235 2.07106 2.07099 2.06364 2.04536 2.08248 2.15535 2.05617 2.13998 2.08703 2.14190 2.06317 2.07811 2.10149 2.10151 2.08011 2.08708 2.08860 2.10751 2.08841 2.07671 2.11806 2.10088 2.07775 2.10456 2.10057 2.05205 2.13057 2.10150 2.08524 2.09639 2.10149 2.08523 2.09640 2.09991 2.09769 2.08559 2.10443 2.09434 2.08441 2.09752 2.08988 2.09578 2.09753 2.08988 2.09578 2.08821 2.09749 2.09748 -3.14158 0.00000 0.00000 3.14159 -0.00001 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00000 -1.57793 1.57674 1.56368 -1.56484 0.00001 -3.14158 3.14159 0.00000 3.14158 0.00001 -0.00002 -3.14159 -3.13106 0.02214 -0.00239 -3.13236 3.13106 -0.02216 0.00238 3.13235 -0.00001 3.14157 -3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00001 0.00229 -3.13655 3.13220 -0.00664 -0.00229 3.13656 -3.13218 0.00667 0.00001 -3.14159 -3.14159 0.00000 -0.00216 -3.14066 3.13667 -0.00183 0.00216 3.14066 -3.13669 0.00181 -0.00041 0.00030 -0.00071 0.00002 -0.00011 -0.00040 0.00032 -0.00041 -0.00003 -0.00004 -0.00007 -0.00002 -0.00014 0.00010 -0.00004 0.00015 0.00002 0.00000 -0.00005 0.00000 -0.00006 -0.00010 -0.00005 -0.00012 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00001 0.00028 0.00012 -0.00041 0.00017 0.00008 -0.00025 -0.00010 -0.00009 0.00019 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00011 -0.00016 0.00008 0.00008 -0.00014 0.00020 -0.00005 -0.00005 0.00007 -0.00001 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 -0.00002 -0.00002 0.00004 -0.00010 0.00007 0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00046 0.00052 -0.00045 0.00024 0.00003 0.00017 0.00047 0.00016 -0.00004 -0.00004 -0.00039 0.00001 -0.00003 -0.00021 0.00002 -0.00021 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00009 -0.00003 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 -0.00003 -0.00018 0.00004 -0.00027 0.00023 0.00067 0.00014 -0.00081 0.00006 -0.00036 0.00030 -0.00006 -0.00006 0.00012 0.00001 -0.00030 0.00029 -0.00008 -0.00063 0.00071 0.00013 -0.00039 0.00027 -0.00008 -0.00075 0.00083 -0.00009 -0.00013 0.00022 -0.00009 -0.00013 0.00022 0.00009 0.00025 -0.00034 -0.00016 0.00049 -0.00033 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00017 -0.00021 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00048 0.00045 0.00010 0.00007 -0.00048 -0.00045 -0.00010 -0.00007 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 -0.00009 0.00002 -0.00006 0.00000 0.00009 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 -0.00001 -0.00003 0.00010 0.00012 0.00001 0.00003 -0.00064 0.00037 -0.00154 -0.00002 -0.00024 -0.00103 0.00068 -0.00097 -0.00002 -0.00003 -0.00002 -0.00004 -0.00033 0.00032 -0.00010 0.00042 0.00010 0.00002 -0.00011 0.00002 -0.00011 -0.00009 -0.00011 -0.00033 -0.00005 -0.00013 -0.00004 -0.00013 -0.00010 -0.00012 0.00107 0.00047 -0.00154 0.00038 0.00045 -0.00084 -0.00042 -0.00013 0.00055 0.00000 0.00000 -0.00001 -0.00050 -0.00003 0.00053 -0.00049 0.00049 0.00000 -0.00068 0.00122 -0.00055 -0.00034 0.00065 -0.00031 0.00006 0.00049 -0.00055 0.00006 0.00049 -0.00055 0.00017 -0.00038 0.00022 -0.00017 0.00007 0.00010 -0.00016 0.00030 -0.00015 -0.00016 0.00031 -0.00015 0.00022 -0.00011 -0.00011 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00084 0.00026 -0.00084 0.00025 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00105 0.00117 -0.00003 0.00008 -0.00107 -0.00116 0.00001 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00041 -0.00022 0.00031 0.00015 -0.00040 0.00023 -0.00032 -0.00001 -0.00001 0.00000 0.00000 0.00027 0.00024 -0.00025 -0.00028 -0.00029 -0.00026 0.00026 0.00029 -0.00110 0.00089 -0.00199 0.00022 -0.00021 -0.00086 0.00115 -0.00081 -0.00006 -0.00007 -0.00040 -0.00003 -0.00036 0.00011 -0.00008 0.00020 0.00007 -0.00003 -0.00015 -0.00003 -0.00015 -0.00001 -0.00014 -0.00032 -0.00011 -0.00014 -0.00011 -0.00014 -0.00013 -0.00030 0.00111 0.00020 -0.00131 0.00105 0.00059 -0.00165 -0.00035 -0.00050 0.00085 -0.00006 -0.00006 0.00010 -0.00049 -0.00033 0.00082 -0.00056 -0.00014 0.00070 -0.00055 0.00083 -0.00028 -0.00043 -0.00010 0.00052 -0.00003 0.00036 -0.00033 -0.00003 0.00036 -0.00033 0.00025 -0.00013 -0.00012 -0.00033 0.00056 -0.00024 -0.00014 0.00030 -0.00016 -0.00014 0.00030 -0.00016 0.00024 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00105 0.00043 -0.00105 0.00043 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00153 0.00162 0.00007 0.00015 -0.00155 -0.00161 -0.00009 -0.00015 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00032 -0.00019 0.00024 0.00015 -0.00031 0.00021 -0.00025 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00012 -0.00026 -0.00032 -0.00019 -0.00014 0.00026 0.00032 2.55290 2.62819 2.74015 2.70733 2.70666 2.84236 2.72168 2.70625 2.67873 2.67873 2.63538 2.07219 2.06769 2.63946 2.07303 2.64018 2.06799 2.67114 2.07092 2.67114 2.07092 2.70760 2.07027 2.07039 2.67224 2.07093 2.67224 2.07093 2.07086 2.06333 2.04647 2.08268 2.15404 2.05722 2.14058 2.08538 2.14155 2.06268 2.07896 2.10144 2.10145 2.08021 2.08659 2.08827 2.10832 2.08785 2.07658 2.11876 2.10033 2.07858 2.10427 2.10014 2.05195 2.13109 2.10147 2.08560 2.09606 2.10147 2.08559 2.09607 2.10016 2.09756 2.08547 2.10410 2.09491 2.08418 2.09738 2.09019 2.09562 2.09738 2.09018 2.09562 2.08846 2.09736 2.09736 -3.14159 -0.00001 0.00000 -3.14158 0.00001 3.14159 -3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -1.57898 1.57717 1.56262 -1.56441 0.00000 -3.14157 3.14158 0.00001 3.14159 -0.00001 0.00001 -3.14159 -3.12953 0.02376 -0.00232 -3.13221 3.12951 -0.02377 0.00230 3.13221 0.00001 3.14158 -3.14158 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00218 -3.13622 3.13201 -0.00640 -0.00214 3.13626 -3.13198 0.00642 0.00000 3.14159 -3.14159 0.00000 -0.00198 -3.14054 3.13641 -0.00214 0.00196 3.14052 -3.13642 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000116 0.009098 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.084949e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 4 6 8 5 7 9 10 11 7 17 18 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 1.3515 1.3903 1.4511 1.4325 1.4324 1.5046 1.4396 1.4325 1.4176 1.4176 1.3948 1.0966 1.0944 1.3967 1.097 1.397 1.0943 1.4135 1.096 1.4135 1.096 1.4328 1.0956 1.0958 1.4141 1.096 1.4141 1.096 1.0959 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 4 4 6 1 1 5 1 1 2 3 3 10 2 2 7 3 3 6 2 2 12 4 4 13 5 5 14 5 5 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 3 3 3 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 4 6 8 8 5 7 7 2 9 9 10 11 11 7 17 17 6 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 118.2377 117.1905 119.3173 123.4922 117.81 122.612 119.5781 122.7221 118.2111 119.0668 120.4068 120.4075 119.1816 119.5808 119.6679 120.7513 119.657 118.987 121.356 120.3715 119.0463 120.5823 120.3538 117.5737 122.0725 120.4071 119.4754 120.1141 120.4068 119.4751 120.1147 120.3158 120.1888 119.4954 120.5748 119.9971 119.4281 120.1791 119.7415 120.0791 120.1793 119.741 120.0794 119.6458 120.1771 120.1769 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 4 4 3 3 6 6 8 8 4 4 8 8 4 4 6 6 1 1 7 7 1 1 5 5 1 1 2 2 3 3 11 11 3 3 10 10 2 2 17 17 2 2 19 19 4 4 20 20 5 5 21 21 5 5 22 22 8 8 23 23 10 10 25 25 11 11 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 7 2 9 1 9 1 9 7 17 7 17 12 19 12 19 10 11 10 11 6 18 6 18 13 20 13 20 14 21 14 21 15 22 15 22 3 18 3 18 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 15 27 15 27 14 27 14 -179.9995 -0.0002 0.0002 -180.0002 -0.0003 180.0001 -179.9999 0.0005 0.0004 179.9997 180.0 -0.0007 0.0006 -180.0003 180.0009 0.0001 -90.4087 90.3405 89.592 -89.6589 0.0003 -179.9991 179.9996 0.0003 179.9993 0.0005 -0.0012 -179.9999 -179.3967 1.2688 -0.1367 -179.4713 179.3966 -1.2694 0.1366 179.4706 -0.0004 179.9989 -179.9997 -0.0003 -0.001 -180.0009 179.9999 0.0 0.0008 180.0008 -180.0006 -0.0005 0.1314 -179.7109 179.4617 -0.3806 -0.1312 179.7118 -179.4609 0.3821 0.0003 180.0003 -179.9998 0.0002 -0.1236 -179.9465 179.7181 -0.1047 0.1235 179.9464 -179.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409837 0.000000 1.352751 2.730388 0.000000 1.346544 1.410550 2.316340 0.000000 2.357751 4.172829 1.443909 3.602293 0.000000 2.782437 1.401416 2.366454 2.411436 3.706293 0.000000 2.414294 2.417675 1.380067 2.763786 2.457958 1.387491 0.000000 3.683314 1.405197 4.135202 2.442569 5.576815 2.449731 3.712227 0.000000 2.372962 2.403174 3.598282 1.392147 4.729618 3.674585 4.155801 2.775110 0.000000 3.213984 5.020485 2.461244 4.430658 1.396436 4.543783 3.318155 6.391886 5.468324 0.000000 3.213531 5.020125 2.461018 4.430216 1.396191 4.543539 3.318051 6.391402 5.467707 2.415900 0.000000 4.168140 2.427112 4.967073 2.821787 6.356621 3.717215 4.844615 1.391824 2.413130 7.141663 7.141099 0.000000 3.658370 2.788801 4.751405 2.435082 6.001466 4.190044 5.019996 2.403538 1.397102 6.745489 6.744871 1.389336 0.000000 4.454866 6.382707 3.739781 5.735604 2.418678 5.866938 4.573986 7.765058 6.702061 1.394918 2.789761 8.492219 8.024981 0.000000 4.454416 6.382331 3.739537 5.735148 2.418436 5.866682 4.573851 7.764568 6.701430 2.789666 1.394840 8.491637 8.024339 2.416000 0.000000 4.960020 6.964441 4.236647 6.287103 2.792739 6.427061 5.086892 8.367338 7.240216 2.415940 2.416063 9.092305 8.593273 1.394795 1.394992 0.000000 3.870043 2.168835 3.354352 3.408827 4.591092 1.087667 2.139091 2.705496 4.566512 5.367299 5.367045 4.090960 4.847118 6.649501 6.649247 7.205444 0.000000 3.396207 3.403135 2.162506 3.848576 2.720177 2.149529 1.084915 4.595390 5.240652 3.417914 3.417924 5.816060 6.081648 4.497518 4.497498 4.949805 2.463521 0.000000 4.575348 2.171347 4.796964 3.431472 6.231696 2.705415 4.086354 1.087777 3.862843 7.033758 7.033311 2.141940 3.383805 8.406808 8.406355 9.015049 2.504908 4.789320 0.000000 2.617344 3.396381 3.963988 2.151450 4.837601 4.558475 4.799795 3.863419 1.088544 5.485899 5.485244 3.389293 2.142946 6.590605 6.589921 7.078260 5.522482 5.865405 4.951066 0.000000 3.307953 4.851898 2.696773 4.338633 2.165677 4.432660 3.387523 6.141133 5.332269 1.087618 3.407819 6.872107 6.523955 2.145279 3.877178 3.395112 5.214718 3.558828 6.757615 5.409129 0.000000 3.307238 4.851345 2.696501 4.337914 2.165442 4.432342 3.387465 6.140346 5.331205 3.407840 1.087599 6.871157 6.522889 3.877253 2.145156 3.395209 5.214386 3.558967 6.756905 5.407984 4.317400 0.000000 5.253787 3.411810 6.028945 3.907466 7.430209 4.599080 5.815175 2.153038 3.399123 8.204963 8.204361 1.085682 2.151164 9.563200 9.562578 10.174256 4.792088 6.738107 2.464972 4.284532 7.899451 7.898432 0.000000 4.526569 3.874807 5.711417 3.412519 6.884082 5.275972 6.076077 3.389997 2.155232 7.584143 7.583510 2.149949 1.086045 8.814817 8.814145 9.369402 5.919412 7.145642 4.281122 2.459714 7.354799 7.353699 2.480175 0.000000 5.268815 7.141210 4.613248 6.501703 3.402598 6.632803 5.384206 8.489745 7.414449 2.154160 3.875764 9.195088 8.716037 1.086003 3.400132 2.153919 7.377346 5.269188 9.118108 7.269157 2.466228 4.963246 10.250007 9.474686 0.000000 5.268476 7.140985 4.613247 6.501339 3.402605 6.632773 5.384362 8.489323 7.413768 3.875880 2.154377 9.194498 8.715329 3.400216 1.086214 2.154141 7.377310 5.269500 9.117746 7.268357 4.963382 2.466363 10.249344 9.473903 4.297000 0.000000 6.018202 8.050189 5.322623 7.352842 3.878714 7.499361 6.148313 9.452804 8.265488 3.400071 3.400189 10.164468 9.631478 2.153944 2.154159 1.085976 8.253686 5.946675 10.098779 8.043368 4.289255 4.289346 11.247763 10.378119 2.480687 2.480846 0.000000 1.7527821 0.2725637 0.2571877 -9.91131 -9.91024 -9.90925 -9.90883 -9.90418 -9.90144 -9.89900 -9.89895 -9.89849 -9.89846 -9.89812 -0.88322 -0.79397 -0.77864 -0.74693 -0.71539 -0.67736 -0.67694 -0.66936 -0.59927 -0.57951 -0.55339 -0.54669 -0.53385 -0.48566 -0.47829 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1.11836 1.12979 1.14865 1.17137 1.18817 1.21304 1.22951 1.26810 1.31048 1.32691 1.41693 1.46431 1.51046 1.52217 22.26560 22.38742 22.48567 22.53835 22.56279 22.57877 22.58256 22.62797 22.66895 22.68694 22.69723 22.70761 22.77012 22.80714 22.81148 31.57585 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 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0.000000 2.446975 4.318876 1.504564 3.725882 0.000000 2.859143 1.432537 2.450547 2.461208 3.821565 0.000000 2.448764 2.443427 1.439644 2.785234 2.544530 1.394796 0.000000 3.779285 1.432413 4.244397 2.488563 5.748729 2.523615 3.778009 0.000000 2.422403 2.485460 3.653058 1.432514 4.868134 3.772463 4.217737 2.848414 0.000000 3.328929 5.182607 2.536169 4.579460 1.417556 4.666064 3.411888 6.580817 5.636335 0.000000 3.328420 5.182614 2.536182 4.579087 1.417561 4.666458 3.412425 6.580802 5.635704 2.445097 0.000000 4.239358 2.454707 5.047617 2.849735 6.510703 3.786565 4.896818 1.396683 2.457826 7.318863 7.318608 0.000000 3.704612 2.844150 4.807360 2.454865 6.137114 4.275254 5.072333 2.454364 1.397016 6.909228 6.908706 1.432804 0.000000 4.601591 6.564656 3.835602 5.915639 2.456800 5.997625 4.679466 7.974031 6.907372 1.413522 2.824233 8.697125 8.223615 0.000000 4.601223 6.564661 3.835610 5.915350 2.456801 5.997932 4.679857 7.974019 6.906858 2.824229 1.413523 8.696911 8.223177 2.444990 0.000000 5.125175 7.160654 4.346419 6.485689 2.841905 6.567071 5.202833 8.590611 7.466480 2.451040 2.451042 9.314411 8.811886 1.414147 1.414145 0.000000 3.955696 2.193104 3.453767 3.463313 4.712850 1.096570 2.170718 2.776293 4.670340 5.492271 5.492851 4.163659 4.941172 6.776544 6.777013 7.338826 0.000000 3.416616 3.448252 2.190253 3.878235 2.735293 2.175233 1.094363 4.690808 5.310509 3.436995 3.437910 5.895334 6.152303 4.520170 4.520864 4.977891 2.524955 0.000000 4.672577 2.186599 4.910518 3.479384 6.398300 2.765607 4.149478 1.097045 3.945454 7.213600 7.213772 2.171024 3.454011 8.600811 8.600955 9.220684 2.565846 4.889554 0.000000 2.608790 3.464244 3.956079 2.168139 4.912493 4.627575 4.820117 3.942419 1.094296 5.596890 5.596024 3.463619 2.184638 6.747835 6.747118 7.259352 5.602609 5.883615 5.039410 0.000000 3.380827 4.984108 2.740067 4.448691 2.177035 4.535330 3.459984 6.301982 5.460506 1.095961 3.437377 7.017943 6.652071 2.180294 3.920158 3.444246 5.326745 3.577403 6.914879 5.480152 0.000000 3.379925 4.984113 2.740081 4.447998 2.177036 4.536046 3.460921 6.301946 5.459337 3.437373 1.095960 7.017462 6.651097 3.920160 2.180300 3.444250 5.327803 3.578964 6.915191 5.478569 4.341102 0.000000 5.334566 3.450163 6.124497 3.945220 7.596739 4.684009 5.884771 2.165650 3.442049 8.393872 8.393643 1.095613 2.190681 9.778755 9.778559 10.406620 4.883258 6.839956 2.505763 4.363276 8.058456 8.058022 0.000000 4.584595 3.939823 5.776411 3.449220 7.031300 5.371024 6.140270 3.439180 2.164035 7.762322 7.761678 2.190081 1.095773 9.033042 9.032490 9.609819 6.021234 7.226179 4.350315 2.526010 7.495557 7.494362 2.510620 0.000000 5.417197 7.323691 4.710957 6.684168 3.446879 6.762968 5.490614 8.699511 7.624038 2.176286 3.920180 9.403166 8.919636 1.095961 3.439803 2.180482 7.502842 5.296912 9.312063 7.434667 2.507095 5.016094 10.468661 9.699503 0.000000 5.416638 7.323693 4.710963 6.683709 3.446877 6.763443 5.491197 8.699485 7.623208 3.920174 2.176280 9.402810 8.918915 3.439803 1.095959 2.180481 7.503585 5.297955 9.312292 7.433510 5.016089 2.507097 10.468330 9.698588 4.348123 0.000000 6.196675 8.256560 5.442339 7.565901 3.937825 7.644995 6.271520 9.686519 8.509614 3.444552 3.444552 10.400900 9.867853 2.181498 2.181495 1.095921 8.389687 5.981139 10.312112 8.247200 4.350322 4.350326 11.494169 10.639441 2.514330 2.514330 0.000000 1.7108218 0.2588080 0.2445468 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6328 LenP2D= 21457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.867618347623 -631.951227477484 -0.083609129861 -632.055825698065 -0.104598220581 -631.922071445467 0.133754252597 -632.058954213583 -0.136882768115 -632.074133378468 -0.015179164886 -632.074176160107 -0.000042781639 -632.074181800894 -0.000005640787 -632.074138180648 0.000043620246 -632.074138297125 -0.000000116477 -632.074138541367 -0.000000244242 -632.074138657845 -0.000000116478 -632.074138690270 -0.000000032425 -632.074138692740 -0.000000002470 -632.074138692863 -0.000000000123 -632.074138692876 -0.000000000013 -632.074138692887 -0.000000000011 -632.074138693 17 6.299652383134e+02 -3.352771192692e+03 1.148611895663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26370369e-01 7.56236010e-01 2.96401890e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027711298 -0.007599465 -0.000010128 0.010883051 0.018860080 0.000017642 0.005716890 -0.036625869 -0.000013466 0.005057730 0.000530994 0.000016215 -0.016310461 -0.000577311 -0.000186590 -0.008240724 0.021188252 0.000000926 0.018052159 0.032134093 0.000009002 0.020502521 0.001635884 -0.000013028 0.020287530 -0.033375202 -0.000021427 -0.000465013 0.000994821 -0.011252284 -0.000521306 0.000955457 0.011424955 0.011629661 0.024851595 0.000015218 -0.014631406 -0.023202146 -0.000010046 -0.005371415 -0.001119230 -0.008940725 -0.005621040 -0.001169882 0.008922828 -0.013163066 -0.002620551 0.000136503 0.004882495 0.004586865 -0.000001592 -0.005842090 0.002299134 -0.000002080 -0.000008870 0.006636121 0.000002545 -0.005556470 -0.002259677 0.000000452 0.004984859 0.000519593 -0.003563934 0.004991415 0.000520413 0.003575800 0.006601264 0.001288612 -0.000001662 0.002944944 -0.005616202 0.000004517 -0.003180146 -0.000739425 -0.005896030 -0.003094685 -0.000725770 0.005775834 -0.006816529 -0.001371183 0.000010560 0.036625869 0.010784321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.090459359582 -632.090707842534 -0.000248482952 -632.090686243640 0.000021598894 -632.090711166042 -0.000024922401 -632.090683814491 0.000027351550 -632.090683664630 0.000000149861 -632.090684126162 -0.000000461532 -632.090684268280 -0.000000142118 -632.090684299276 -0.000000030996 -632.090684299560 -0.000000000285 -632.090684299688 -0.000000000128 -632.090684299726 -0.000000000037 -632.090684300 12 6.287733076738e+02 -3.313770881637e+03 1.129819914190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 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 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 -13.997186 -9.949217 -9.943861 -9.927456 -9.926427 -9.918029 -9.916679 -9.916280 -9.915387 -9.915300 -9.908874 -9.906360 -9.906259 -9.905904 -9.905744 -9.905715 -0.868436 -0.782476 -0.770685 -0.736941 -0.703707 -0.675096 -0.673284 -0.664242 -0.590313 -0.574965 -0.546945 -0.544523 -0.531610 -0.480792 -0.471685 -0.463700 -0.438660 -0.411433 -0.405034 -0.402702 -0.392934 -0.383589 -0.372643 -0.368849 -0.365926 -0.362131 -0.323303 -0.320073 -0.316085 -0.310278 -0.299453 -0.296455 -0.278090 -0.232034 -0.225076 -0.223221 -0.212586 -0.202689 -0.087354 -0.053220 -0.037166 -0.036374 -0.022615 0.035148 0.091413 0.092903 0.102616 0.110082 0.120644 0.120658 0.129718 0.132133 0.138540 0.142826 0.149994 0.157279 0.161938 0.170946 0.190121 0.204688 0.212263 0.217952 0.223212 0.231871 0.236036 0.242191 0.253134 0.269927 0.273515 0.283703 0.287090 0.291313 0.305300 0.308155 0.320076 0.320803 0.329437 0.339251 0.339297 0.354506 0.355545 0.359700 0.361945 0.370013 0.371455 0.374110 0.381073 0.388467 0.394084 0.398621 0.412872 0.416117 0.418087 0.423888 0.424882 0.432306 0.438283 0.458954 0.461821 0.469168 0.471001 0.486735 0.507478 0.516865 0.538903 0.561702 0.568243 0.582964 0.612242 0.616019 0.618408 0.624216 0.628754 0.653127 0.664768 0.677039 0.697533 0.718301 0.721098 0.739117 0.743989 0.774450 0.813786 0.827868 0.902797 0.918032 0.919459 0.926410 0.949670 0.955240 0.969436 0.979184 1.016389 1.036771 1.037156 1.078536 1.118854 1.125838 1.151002 1.161333 1.174503 1.201075 1.220398 1.248674 1.295428 1.313480 1.400529 1.449275 1.494028 1.502903 22.261489 22.380751 22.480284 22.537074 22.553307 22.564155 22.570038 22.618297 22.654501 22.669169 22.671061 22.679724 22.736893 22.768142 22.780647 31.560399 22.045448 15.954237 15.953737 15.953621 15.954387 15.954252 15.954562 15.955950 15.955904 15.953782 15.954198 15.956405 15.954811 15.956188 15.955210 15.955622 1.799749 1.513417 1.551037 1.639252 1.618005 1.659791 1.608252 1.689846 1.595081 1.587109 1.409884 1.450794 1.534122 1.340438 1.167240 1.236937 1.281183 1.307283 1.315027 1.396644 1.273053 1.389676 1.177609 1.334844 1.060649 1.334524 1.374811 1.079701 1.375094 1.185501 1.540001 1.269261 1.185499 1.216025 1.138627 1.202764 1.277749 1.901864 1.521829 1.483679 1.463829 1.387573 1.518672 1.705739 1.268950 1.343380 1.371574 1.261091 1.844949 1.138349 1.164024 1.121480 1.174119 1.152178 1.161602 1.305863 1.368940 1.342073 1.503236 1.500013 0.823051 1.176363 1.059731 1.122584 1.367154 1.474445 1.203954 1.222433 1.266895 1.448762 1.288492 1.744250 1.471612 1.365441 1.830692 1.299455 1.896913 1.917034 1.261533 1.739070 1.651524 1.794168 1.714456 1.809549 1.388020 1.630083 1.878158 1.477784 2.096772 1.903987 2.223265 1.825142 1.805119 1.798938 1.665274 2.144948 2.087808 2.055562 1.847603 1.913104 2.152521 1.600219 1.584339 1.975350 2.738562 1.926226 2.487617 2.272912 2.055059 2.662100 2.453349 2.004986 2.947480 2.951472 2.051572 2.850434 2.048868 2.355528 2.021706 2.758189 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15979 0.83022 0.88997 0.76327 0.94862 1.13822 0.82699 -0.08193 0.24194 0.28063 1.17435 0.81390 0.75781 0.40888 0.92516 0.91371 0.77255 -0.17038 -0.23490 0.21332 1.17440 0.81389 0.76563 0.44901 0.91396 0.89164 0.75735 -0.08357 0.11442 0.25394 1.17438 0.81383 0.76469 0.41073 0.87193 0.92890 0.77781 0.09067 0.05236 0.21403 1.17436 0.81385 0.75478 0.44313 0.89625 0.77964 0.92058 -0.12191 0.20217 -0.20053 1.17441 0.81401 0.75740 0.53416 0.93202 0.93758 0.73438 0.04445 0.14122 0.23615 1.17439 0.81404 0.75435 0.52730 0.93414 0.92018 0.76018 0.05623 0.11176 0.24721 1.17438 0.81405 0.75304 0.55042 0.91142 0.94172 0.76041 0.06239 0.17200 0.24983 1.17441 0.81400 0.75693 0.54541 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-0.389660 -0.322807 -0.383464 -0.383455 -0.248356 -0.219606 -0.221173 -0.221162 -0.238095 0.243356 0.249362 0.233631 0.264803 0.241497 0.241505 0.230144 0.232116 0.226529 0.226530 0.228303 0.00000 3.76912813e-01 7.37141902e-01 8.44225022e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9580 1.8736 0.0002 2.1043 -74.1032 -88.7905 -90.9585 0.8703 0.0004 -0.0051 10.5142 -4.1731 -6.3411 0.8703 0.0004 -0.0051 13.9431 11.0713 -0.0136 33.5890 -14.3433 -0.0117 -29.8488 -2.2290 -0.0015 0.0226 -4444.4330 -599.0868 -328.7226 43.8656 0.0421 -24.3339 0.0842 0.0172 0.0245 -945.9819 -906.6425 -192.7057 -0.0487 -0.0095 8.8058 0 -632.0906843 8.189E-9 2.58E-4 7.8170219,-3.1025781,-4.7144438,0.6470798,0.0003335,-0.0037707 C01 [X(C15H11N1)] 0.3769128 0.7371419 0.0000844 @ -0.000526255 0.000295934 0.000003789 -0.000498569 -0.001096869 -0.000000987 -0.000058129 -0.000886524 0.000000269 0.001100579 0.000399961 0.000002047 0.000302419 0.000118314 0.000003479 0.000105408 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AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000071545 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5960.inp" -scrdir="/scratch/" chk=000071545-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 000071545 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001101 0.000258 0.012272 0.003256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.642834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.0869806061 182 428 182 54 54 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 27 27 27 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493936 0.000000 1.351519 2.814318 0.000000 1.390309 1.451081 2.353214 0.000000 2.446975 4.318876 1.504563 3.725882 0.000000 2.859143 1.432537 2.450547 2.461208 3.821564 0.000000 2.448763 2.443428 1.439644 2.785235 2.544530 1.394796 0.000000 3.779285 1.432413 4.244397 2.488563 5.748729 2.523616 3.778009 0.000000 2.422404 2.485459 3.653059 1.432514 4.868135 3.772463 4.217738 2.848414 0.000000 3.328929 5.182607 2.536168 4.579460 1.417556 4.666063 3.411887 6.580817 5.636336 0.000000 3.328419 5.182614 2.536182 4.579086 1.417561 4.666457 3.412425 6.580802 5.635704 2.445097 0.000000 4.239359 2.454706 5.047617 2.849735 6.510703 3.786566 4.896819 1.396684 2.457826 7.318862 7.318607 0.000000 3.704613 2.844149 4.807361 2.454865 6.137115 4.275254 5.072334 2.454364 1.397016 6.909228 6.908706 1.432804 0.000000 4.601591 6.564656 3.835602 5.915639 2.456800 5.997625 4.679466 7.974031 6.907373 1.413522 2.824233 8.697125 8.223616 0.000000 4.601222 6.564661 3.835610 5.915350 2.456801 5.997931 4.679857 7.974019 6.906858 2.824230 1.413523 8.696911 8.223177 2.444991 0.000000 5.125175 7.160654 4.346419 6.485689 2.841905 6.567071 5.202832 8.590611 7.466480 2.451041 2.451042 9.314411 8.811886 1.414147 1.414145 0.000000 3.955695 2.193105 3.453768 3.463314 4.712851 1.096570 2.170719 2.776293 4.670340 5.492271 5.492851 4.163659 4.941173 6.776544 6.777014 7.338827 0.000000 3.416615 3.448253 2.190253 3.878235 2.735293 2.175232 1.094363 4.690808 5.310509 3.436994 3.437910 5.895334 6.152303 4.520170 4.520865 4.977890 2.524955 0.000000 4.672577 2.186599 4.910518 3.479385 6.398299 2.765607 4.149478 1.097045 3.945454 7.213600 7.213771 2.171025 3.454011 8.600811 8.600955 9.220684 2.565845 4.889554 0.000000 2.608790 3.464243 3.956078 2.168138 4.912493 4.627575 4.820116 3.942419 1.094296 5.596889 5.596023 3.463618 2.184639 6.747835 6.747117 7.259351 5.602609 5.883615 5.039410 0.000000 3.380827 4.984109 2.740066 4.448691 2.177035 4.535329 3.459984 6.301982 5.460506 1.095961 3.437376 7.017944 6.652072 2.180293 3.920157 3.444246 5.326745 3.577403 6.914880 5.480151 0.000000 3.379924 4.984113 2.740081 4.447997 2.177036 4.536045 3.460921 6.301946 5.459337 3.437373 1.095960 7.017462 6.651097 3.920161 2.180300 3.444250 5.327804 3.578964 6.915190 5.478568 4.341102 0.000000 5.334566 3.450162 6.124497 3.945219 7.596738 4.684009 5.884771 2.165650 3.442048 8.393872 8.393642 1.095612 2.190681 9.778755 9.778558 10.406619 4.883257 6.839956 2.505763 4.363276 8.058456 8.058022 0.000000 4.584596 3.939822 5.776411 3.449219 7.031300 5.371024 6.140270 3.439180 2.164035 7.762321 7.761678 2.190080 1.095772 9.033042 9.032490 9.609819 6.021233 7.226179 4.350315 2.526010 7.495557 7.494362 2.510620 0.000000 5.417197 7.323691 4.710957 6.684168 3.446880 6.762968 5.490614 8.699511 7.624038 2.176287 3.920180 9.403166 8.919637 1.095961 3.439803 2.180482 7.502842 5.296912 9.312063 7.434667 2.507095 5.016094 10.468661 9.699504 0.000000 5.416638 7.323693 4.710963 6.683709 3.446877 6.763442 5.491197 8.699485 7.623208 3.920174 2.176280 9.402810 8.918915 3.439804 1.095959 2.180482 7.503586 5.297955 9.312291 7.433510 5.016089 2.507097 10.468329 9.698588 4.348123 0.000000 6.196675 8.256560 5.442338 7.565900 3.937825 7.644995 6.271520 9.686518 8.509614 3.444552 3.444552 10.400900 9.867853 2.181498 2.181495 1.095921 8.389688 5.981139 10.312112 8.247199 4.350322 4.350326 11.494169 10.639441 2.514329 2.514330 0.000000 C15H11N 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,7,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s3s6;s2;s4;s5;s5;s8;s9s12;s10;s11;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7108219 0.2588080 0.2445468 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= 7021 NPrTT= 36415 LenC2= 6328 LenP2D= 21457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.903587772177 -631.972484618571 -0.068896846394 -632.059921916050 -0.087437297479 -631.817275144431 0.242646771619 -632.062646013512 -0.245370869081 -632.090604590919 -0.027958577407 -632.090674378615 -0.000069787696 -632.090707258207 -0.000032879592 -632.090710231803 -0.000002973595 -632.090684487327 0.000025744476 -632.090684661020 -0.000000173693 -632.090684759962 -0.000000098943 -632.090684923703 -0.000000163741 -632.090684949377 -0.000000025674 -632.090684951310 -0.000000001933 -632.090684951321 -0.000000000011 -632.090684951357 -0.000000000036 -632.090684951 17 6.287733078565e+02 -3.313770890730e+03 1.129819917316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.23D-15 1.19D-09 XBig12= 6.00D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.23D-15 1.19D-09 XBig12= 1.09D+02 1.85D+00. 81 vectors produced by pass 2 Test12= 8.23D-15 1.19D-09 XBig12= 5.57D-01 8.42D-02. 81 vectors produced by pass 3 Test12= 8.23D-15 1.19D-09 XBig12= 2.91D-04 2.04D-03. 66 vectors produced by pass 4 Test12= 8.23D-15 1.19D-09 XBig12= 6.04D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 8.23D-15 1.19D-09 XBig12= 7.04D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.19D-09 XBig12= 1.77D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.300 6.791 134.219 -0.001 0.009 106.043 485.058 16.343 290.454 0.001 0.020 204.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.900S Thu Jun 8 12:24:15 2017 -13.99719 -9.94922 -9.94386 -9.92746 -9.92643 -9.91803 -9.91668 -9.91628 -9.91539 -9.91530 -9.90887 -9.90636 -9.90626 -9.90590 -9.90574 -9.90572 -0.86844 -0.78248 -0.77068 -0.73694 -0.70371 -0.67510 -0.67328 -0.66424 -0.59031 -0.57497 -0.54694 -0.54452 -0.53161 -0.48079 -0.47168 -0.46370 -0.43866 -0.41143 -0.40503 -0.40270 -0.39293 -0.38359 -0.37264 -0.36885 -0.36593 -0.36213 -0.32330 -0.32007 -0.31608 -0.31028 -0.29945 -0.29646 -0.27809 -0.23203 -0.22508 -0.22322 -0.21259 -0.20269 -0.08735 -0.05322 -0.03717 -0.03637 -0.02261 0.03515 0.09141 0.09290 0.10262 0.11008 0.12064 0.12066 0.12972 0.13213 0.13854 0.14283 0.14999 0.15728 0.16194 0.17095 0.19012 0.20469 0.21226 0.21795 0.22321 0.23187 0.23604 0.24219 0.25314 0.26993 0.27352 0.28370 0.28709 0.29131 0.30530 0.30816 0.32008 0.32080 0.32944 0.33925 0.33930 0.35451 0.35554 0.35970 0.36194 0.37001 0.37146 0.37411 0.38107 0.38847 0.39408 0.39862 0.41287 0.41612 0.41809 0.42389 0.42488 0.43231 0.43828 0.45895 0.46182 0.46917 0.47100 0.48674 0.50748 0.51686 0.53890 0.56170 0.56824 0.58296 0.61224 0.61602 0.61841 0.62422 0.62875 0.65313 0.66477 0.67704 0.69753 0.71830 0.72110 0.73912 0.74399 0.77445 0.81379 0.82787 0.90280 0.91803 0.91946 0.92641 0.94967 0.95524 0.96944 0.97918 1.01639 1.03677 1.03716 1.07854 1.11885 1.12584 1.15100 1.16133 1.17450 1.20108 1.22040 1.24867 1.29543 1.31348 1.40053 1.44927 1.49403 1.50290 22.26149 22.38075 22.48028 22.53707 22.55331 22.56416 22.57004 22.61830 22.65450 22.66917 22.67106 22.67972 22.73689 22.76814 22.78065 31.56040 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.002276 0.425592 -0.050656 -0.099332 0.337681 -0.305783 -0.299778 -0.389658 -0.322805 -0.383465 -0.383455 -0.248357 -0.219607 -0.221173 -0.221162 -0.238095 0.243355 0.249363 0.233631 0.264802 0.241498 0.241505 0.230144 0.232117 0.226529 0.226530 0.228303 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 N C C C C C C C C C C C C C C C 0.002276 0.425592 -0.050656 -0.099332 0.337681 -0.062428 -0.050416 -0.156028 -0.058003 -0.141967 -0.141950 -0.018212 0.012510 0.005356 0.005368 -0.009792 0.00000 -3.78418644e-01 7.36365779e-01 -4.10175662e-04 2.65300281e+02 6.79096713e+00 1.34219206e+02 -7.95933766e-04 9.12516745e-03 1.06043196e+02 -61.7625 -9.2189 -0.0004 0.0003 0.0008 5.8953 10.5272 52.8291 71.4642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.7621 52.7994 71.4642 166.0972 169.2649 246.3502 262.0003 347.1540 390.6935 394.7876 400.3015 477.3236 514.7546 534.5846 551.1536 557.1335 613.4650 616.7744 687.8592 698.3070 703.3653 746.2871 766.2359 773.9743 804.5822 845.6783 852.5666 852.6076 886.9027 921.6316 923.4393 965.0929 974.1722 984.7843 988.3184 994.4339 997.7806 1014.6975 1019.6475 1056.8528 1077.6158 1113.8256 1146.9699 1165.9871 1172.0610 1187.2247 1232.7167 1247.8609 1282.2351 1289.4525 1310.9838 1350.3955 1370.3388 1401.1048 1414.1348 1427.4125 1453.2962 1483.6355 1502.7300 1544.7657 1585.5660 1591.2917 1613.7899 1625.8344 3119.3462 3121.9630 3126.6200 3128.5967 3135.6158 3140.3583 3149.4369 3154.6511 3160.2381 3163.8314 3170.0518 3.9419 4.9255 4.9533 3.9993 4.7295 4.8806 5.6600 5.2161 4.0663 2.8833 3.2558 2.8969 7.0184 4.4259 3.5153 5.1056 6.3001 6.9534 6.2053 2.9638 1.6989 3.8630 1.3609 2.3199 3.0074 1.5049 5.3744 1.2499 1.7052 1.4701 5.0033 1.3545 1.3885 1.3748 5.9886 1.3268 1.3313 2.4664 2.7538 2.4314 1.6059 1.7512 1.2107 1.1143 1.0527 1.1162 1.9060 1.7626 3.0755 2.6185 1.3589 4.6067 7.1531 4.3696 2.2072 2.1931 2.7220 2.7580 3.4701 7.3712 6.0456 6.4161 6.2768 6.6317 1.0874 1.0844 1.0891 1.0877 1.0891 1.0926 1.0969 1.0951 1.0972 1.1018 1.0992 0.0089 0.0081 0.0149 0.0650 0.0798 0.1745 0.2289 0.3704 0.3657 0.2648 0.3074 0.3889 1.0957 0.7452 0.6292 0.9337 1.3969 1.5585 1.7299 0.8515 0.4952 1.2676 0.4708 0.8188 1.1470 0.6341 2.3016 0.5353 0.7903 0.7357 2.5138 0.7433 0.7764 0.7855 3.4464 0.7731 0.7809 1.4962 1.6869 1.6000 1.0987 1.2800 0.9384 0.8926 0.8521 0.9269 1.7064 1.6171 2.9792 2.5652 1.3761 4.9495 7.9141 5.0540 2.6006 2.6327 3.3873 3.5768 4.6170 10.3637 8.9548 9.5724 9.6313 10.3283 6.2339 6.2272 6.2728 6.2728 6.3093 6.3483 6.4105 6.4209 6.4561 6.4980 6.5080 0.2944 1.1841 1.2545 3.8045 0.4571 0.0564 0.1489 0.5256 4.6892 0.0010 0.4870 11.0998 0.5546 7.8709 0.0051 5.3170 0.1744 6.6906 3.2845 0.0563 56.2182 13.1376 57.7222 33.7822 0.0898 63.1855 1.2013 2.3534 3.0943 2.7368 6.6857 2.0270 0.1301 2.4707 1.6398 0.0961 0.0858 0.9263 25.7202 2.1915 8.2143 12.2169 0.4026 1.5756 0.0256 2.1291 1.7003 4.6391 9.1615 5.4652 0.5561 14.0853 0.0353 8.8526 16.1793 7.7505 9.0338 21.0684 25.4516 22.0357 1.1584 46.9374 0.0841 8.2174 3.6767 1.6630 8.9538 0.5231 12.7966 19.4971 39.2132 26.9712 13.4745 27.6146 20.6105 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.13 0.04 0.21 0.00 -0.04 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.04 0.20 -0.01 -0.04 -0.20 -0.01 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.20 0.07 0.38 0.00 -0.07 -0.38 0.00 0.00 0.00 0.01 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