Gaussian 09 GINC-KIMIK2131 CBGUSER 000005530 EM64L-G09RevD.01 14-Apr-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 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9481.inp" -scrdir="/scratch/" chk=000005530.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 000005530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 15 16 3 4 5 11 4 12 13 14 6 7 8 17 9 18 10 19 10 20 21 1.4651 1.0192 1.0191 1.497 1.4971 1.4903 1.0885 1.5005 1.0859 1.0831 1.0849 1.3948 1.3948 1.3949 1.0869 1.3949 1.0859 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 15 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 5 11 5 11 11 2 4 12 12 12 13 14 13 14 14 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 110.0476 110.0211 106.0813 119.2032 116.7464 119.181 115.1294 115.3147 119.7569 119.891 113.3645 117.7421 116.2393 121.9406 117.4246 116.0103 118.5306 113.0984 120.0259 119.9713 120.0028 119.9988 120.5833 119.4179 120.0021 121.777 118.2063 120.0018 120.0027 119.9955 119.995 120.029 119.9752 119.9995 120.0022 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 5 5 11 11 5 5 11 11 3 3 4 4 11 11 1 1 12 12 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 12 2 4 12 1 12 1 12 13 14 13 14 6 7 6 7 6 7 13 14 13 14 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -156.2269 -85.9332 57.5643 87.2344 157.5281 -58.9744 -141.7324 3.0367 4.3904 149.1595 -5.2393 142.3614 -148.6463 -1.0457 79.9356 -100.07 150.0053 -30.0003 -66.6526 113.3418 137.3809 -2.2723 -5.1154 -144.7685 -179.9927 0.012 0.0129 -179.9824 -179.9968 -1.4124 -0.0024 178.582 -0.0139 -179.9869 179.9815 0.0085 -0.0071 179.6765 -178.6416 1.042 0.0044 -179.9045 179.9774 0.0685 0.0062 179.915 -179.6776 0.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3270 LenP2D= 11832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.46D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00372 0.01177 0.01755 0.02036 0.02069 0.02149 0.02156 0.02157 0.02157 0.02172 0.02189 0.02213 0.02293 0.02654 0.03306 0.03698 0.04001 0.08788 0.10095 0.10417 0.13123 0.15405 0.15790 0.15959 0.16002 0.16003 0.16134 0.16201 0.16418 0.18615 0.21952 0.22004 0.23569 0.24546 0.25236 0.28819 0.30089 0.33894 0.34909 0.35111 0.35194 0.35237 0.35272 0.35279 0.35455 0.35512 0.36021 0.37076 0.42243 0.42880 0.44549 0.44810 0.46290 0.46421 0.47718 0.50725 RFO step: Lambda=-1.12673637D-07. 1 2 0.00109443 0.00000097 0.00000103 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.72839 1.93256 1.93205 2.93579 2.91849 2.82223 2.06927 2.88497 2.08655 2.06774 2.06650 2.68685 2.68834 2.66799 2.07346 2.66820 2.07333 2.67245 2.07151 2.67282 2.07169 2.07049 2.01840 2.01812 1.98419 2.12071 1.97412 2.13252 1.99566 2.00895 2.05413 2.04941 2.07167 1.98735 2.01896 2.05615 2.03522 2.07118 2.03897 2.01265 2.08505 2.13881 2.05926 2.11491 2.07952 2.08876 2.11070 2.09420 2.07827 2.09822 2.09037 2.09459 2.10192 2.08936 2.09190 2.08136 2.10096 2.10087 -2.43479 -1.23273 1.33640 1.46716 2.66922 -1.04484 -2.46910 0.07232 0.03336 2.57478 -0.01714 2.48925 -2.57597 -0.06958 2.45103 -0.67792 -2.59449 0.55975 -0.03971 3.11453 2.52234 -0.01449 -0.06392 -2.60075 -3.12861 0.01446 0.00091 -3.13920 3.12466 -0.02354 -0.00447 3.13052 0.00279 -3.13834 -3.14029 0.00177 0.00436 -3.14129 -3.13068 0.00685 -0.00295 -3.14116 3.13817 -0.00004 -0.00058 3.13763 -3.13811 0.00010 -0.00002 -0.00002 0.00000 0.00008 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00007 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00014 0.00019 0.00007 0.00007 -0.00003 0.00006 -0.00020 -0.00001 0.00002 -0.00008 -0.00006 0.00013 0.00002 -0.00001 0.00004 -0.00004 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00024 -0.00039 -0.00040 0.00023 -0.00005 0.00048 -0.00035 -0.00016 -0.00027 0.00014 0.00017 0.00006 -0.00025 -0.00037 0.00015 -0.00017 0.00016 0.00012 0.00020 -0.00021 0.00001 -0.00001 -0.00008 0.00009 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00262 -0.00260 -0.00257 -0.00120 -0.00119 -0.00115 0.00077 0.00077 0.00073 0.00073 -0.00006 -0.00018 0.00006 -0.00006 0.00162 0.00153 0.00179 0.00170 0.00162 0.00153 0.00073 0.00051 0.00056 0.00034 -0.00002 0.00006 0.00007 0.00014 0.00005 0.00047 -0.00004 0.00038 -0.00006 -0.00010 -0.00013 -0.00018 0.00002 0.00000 -0.00040 -0.00042 0.00003 0.00009 0.00007 0.00013 -0.00001 -0.00007 0.00001 -0.00005 -0.00035 -0.00013 -0.00014 0.00023 -0.00010 -0.00006 0.00002 0.00009 0.00003 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00014 -0.00012 0.00001 0.00013 -0.00052 0.00047 -0.00017 0.00002 0.00003 0.00034 0.00011 -0.00032 -0.00019 0.00010 0.00005 -0.00005 0.00014 -0.00018 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00038 0.00027 0.00028 0.00069 0.00090 0.00065 0.00030 0.00005 -0.00004 -0.00016 -0.00060 -0.00073 -0.00103 -0.00077 -0.00076 -0.00049 -0.00025 0.00002 -0.00002 0.00018 -0.00051 -0.00031 0.00015 0.00010 -0.00010 -0.00016 -0.00002 -0.00023 0.00024 0.00004 -0.00003 -0.00004 0.00003 0.00002 -0.00025 -0.00007 -0.00005 0.00013 0.00002 -0.00014 0.00003 -0.00012 0.00012 0.00027 -0.00007 0.00009 -0.00006 0.00001 0.00005 0.00030 -0.00003 -0.00009 0.00008 -0.00011 0.00002 0.00005 -0.00004 -0.00008 0.00016 0.00004 0.00001 0.00005 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00038 -0.00051 -0.00040 0.00036 -0.00057 0.00096 -0.00052 -0.00014 -0.00024 0.00048 0.00029 -0.00027 -0.00044 -0.00027 0.00020 -0.00021 0.00030 -0.00006 0.00012 -0.00014 0.00001 -0.00002 -0.00007 0.00009 -0.00002 -0.00010 0.00012 0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00265 -0.00263 -0.00218 -0.00093 -0.00091 -0.00046 0.00167 0.00141 0.00103 0.00078 -0.00010 -0.00034 -0.00054 -0.00078 0.00058 0.00076 0.00104 0.00121 0.00137 0.00155 0.00071 0.00068 0.00005 0.00003 0.00013 0.00015 -0.00003 -0.00002 0.00002 0.00024 0.00019 0.00041 -0.00008 -0.00014 -0.00010 -0.00016 -0.00024 -0.00007 -0.00045 -0.00028 0.00005 -0.00005 0.00010 0.00001 0.00011 0.00020 -0.00006 0.00003 2.72832 1.93257 1.93210 2.93609 2.91846 2.82214 2.06935 2.88486 2.08657 2.06779 2.06645 2.68678 2.68850 2.66803 2.07347 2.66825 2.07329 2.67241 2.07152 2.67285 2.07170 2.07050 2.01802 2.01761 1.98380 2.12107 1.97355 2.13347 1.99514 2.00881 2.05388 2.04989 2.07196 1.98708 2.01852 2.05587 2.03542 2.07097 2.03927 2.01259 2.08518 2.13867 2.05927 2.11489 2.07944 2.08885 2.11068 2.09410 2.07839 2.09826 2.09033 2.09460 2.10189 2.08935 2.09194 2.08137 2.10092 2.10089 -2.43744 -1.23536 1.33422 1.46623 2.66831 -1.04530 -2.46743 0.07374 0.03440 2.57556 -0.01725 2.48891 -2.57652 -0.07036 2.45161 -0.67716 -2.59345 0.56096 -0.03834 3.11608 2.52305 -0.01381 -0.06387 -2.60072 -3.12848 0.01461 0.00088 -3.13922 3.12468 -0.02330 -0.00428 3.13093 0.00271 -3.13848 -3.14039 0.00161 0.00413 -3.14135 -3.13114 0.00657 -0.00291 -3.14121 3.13827 -0.00003 -0.00047 3.13783 -3.13817 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.004324 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496199e-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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 15 16 3 4 5 11 4 12 13 14 6 7 8 17 9 18 10 19 10 20 21 1.4438 1.0227 1.0224 1.5536 1.5444 1.4935 1.095 1.5267 1.1042 1.0942 1.0935 1.4218 1.4226 1.4118 1.0972 1.412 1.0972 1.4142 1.0962 1.4144 1.0963 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 15 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 5 11 5 11 11 2 4 12 12 12 13 14 13 14 14 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 115.6461 115.63 113.6858 121.5076 113.1087 122.1843 114.343 115.1044 117.6928 117.4227 118.698 113.8665 115.6781 117.8086 116.6097 118.6699 116.8244 115.3164 119.4648 122.5448 117.9866 121.1754 119.1476 119.6769 120.934 119.9887 119.0762 120.2191 119.7695 120.0114 120.4312 119.7113 119.8572 119.2529 120.3759 120.3709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 15 15 15 16 16 16 5 5 11 11 5 5 11 11 3 3 4 4 11 11 1 1 12 12 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 12 2 4 12 1 12 1 12 13 14 13 14 6 7 6 7 6 7 13 14 13 14 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 -139.5031 -70.6303 76.5702 84.062 152.9348 -59.8648 -141.4689 4.1438 1.9116 147.5243 -0.9821 142.6237 -147.5923 -3.9865 140.4336 -38.8419 -148.6531 32.0713 -2.275 178.4494 144.5194 -0.8303 -3.6623 -149.012 -179.2562 0.8286 0.0523 -179.863 179.0296 -1.3489 -0.2562 179.3654 0.1598 -179.8134 -179.9253 0.1014 0.25 -179.9824 -179.375 0.3927 -0.1691 -179.9754 179.804 -0.0022 -0.0332 179.773 -179.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562218 0.000000 1.465127 1.497044 0.000000 2.566996 1.497092 1.500544 0.000000 3.823471 1.490330 2.576695 2.576444 0.000000 4.346182 2.499390 3.336655 3.796973 1.394815 0.000000 4.884371 2.498673 3.497382 2.990341 1.394779 2.415893 0.000000 5.691979 3.780998 4.606504 4.949816 2.415946 1.394896 2.789686 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0.72960 0.97480 -0.56357 -0.98996 1.44698 2.11323 0.47803 -0.78324 -2.23304 1.83477 0.26772 -0.96165 2.43284 -0.04794 0.02225 -0.07831 0.11449 0.01955 -0.02030 -0.02366 -0.04354 0.05996 -0.01275 0.00000 -0.00004 -0.00016 -0.00012 -0.00034 -0.00034 -0.00010 0.00003 0.00004 -0.00007 0.00281 0.02868 0.02539 0.06362 0.03687 0.09242 -0.02998 -0.01711 -0.04786 0.07885 0.09393 0.01875 0.14426 0.01696 -0.00980 -0.00163 -0.13235 0.02468 0.09990 0.04235 -0.13791 0.00196 -0.02373 -0.00073 -0.00029 -0.00024 0.00037 -0.00035 -0.00493 0.03320 -0.03455 0.00757 -0.02244 -0.00969 0.00876 -0.05227 -0.00264 -0.00488 -0.04338 -0.00052 0.02801 -0.02441 -0.05063 0.07191 -0.02941 0.13478 0.02786 0.02628 0.01662 0.05749 0.03951 -0.05378 0.04748 -0.02082 0.01797 0.00830 0.05471 0.06074 0.11588 -0.00052 0.05079 -0.04453 0.02633 -0.01437 0.00556 0.02653 0.01615 0.04775 0.03340 0.02996 0.00408 -0.01230 0.06056 -0.01520 0.16336 -0.10687 0.01105 -0.03237 -0.00230 -0.01003 0.08231 0.00670 0.08869 0.15653 -0.00457 -0.01904 0.05378 -0.00218 0.12012 -0.05230 0.07728 -0.02425 0.20038 -0.91586 -0.08987 0.29411 0.64243 -0.68444 -0.19982 0.12618 -0.17654 0.71347 0.02216 -0.00583 0.01221 0.00165 0.00085 0.00713 0.00238 0.00045 0.01169 0.00007 -0.00024 -0.00003 -0.00091 0.00106 0.00236 0.00246 0.00129 -0.00040 -0.00026 0.00028 -0.00186 -0.00673 -0.00216 -0.00298 -0.00185 -0.01093 0.00370 -0.00251 0.01061 0.04251 0.04887 0.01035 0.07934 0.00713 -0.03955 0.00046 -0.11635 0.02773 0.09892 0.04220 -0.13235 -0.00165 -0.01808 -0.00173 0.00172 -0.00125 0.00597 -0.00522 -0.00658 0.31958 -0.49202 0.11252 -0.35769 -0.25833 0.37565 -0.58504 -0.08936 -0.05492 -0.11971 0.41765 0.36600 -0.21233 -0.35886 0.42153 -0.02676 1.25786 0.11021 0.16009 0.13409 -0.11585 -0.08369 0.06617 0.09006 0.19210 0.00731 1.17454 1.68360 2.03897 1.39107 0.14844 0.51159 -0.53577 0.46709 -0.15782 0.26791 -0.15778 -0.07069 -0.00217 0.35409 0.03690 -0.14870 0.17365 -0.34604 0.29382 3.83464 0.73346 0.33888 -0.45310 -0.04514 -0.05606 0.81266 0.08192 0.06307 -0.85049 -0.19404 -0.04262 -0.05092 0.29662 -0.24528 0.45510 0.96547 0.17176 -0.42912 2.39499 0.23060 -1.21470 -2.15821 2.38634 0.91086 -0.85533 0.49395 -2.22422 -0.09892 0.05260 -0.12179 -0.01424 -0.01431 -0.03888 -0.06874 -0.01583 -0.02600 0.01401 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15942 0.83097 0.84702 0.78982 0.94109 0.94884 1.16672 0.19717 0.17190 0.49453 1.17415 0.81416 0.73595 0.51646 0.87520 0.91190 0.90859 0.02290 0.14790 0.16540 1.17422 0.81435 0.74022 0.49039 0.84408 0.88228 0.91236 0.05300 0.10368 0.20507 1.17415 0.81434 0.73319 0.58531 0.93858 0.85487 0.92535 0.21670 0.09464 0.21182 1.17436 0.81391 0.75967 0.38125 0.90849 0.93125 0.77022 -0.11530 -0.27991 0.18320 1.17434 0.81402 0.75206 0.52991 0.92669 0.93680 0.77548 0.09639 0.16855 0.24036 1.17435 0.81399 0.75240 0.54503 0.92344 0.94090 0.77190 0.07664 0.19769 0.24027 1.17438 0.81412 0.75577 0.50708 0.92209 0.93970 0.76373 0.01723 0.11015 0.23506 1.17438 0.81410 0.75622 0.50147 0.92527 0.93688 0.76324 0.03816 0.08477 0.24064 1.17438 0.81415 0.75521 0.51404 0.93633 0.91936 0.77141 0.15370 -0.02976 0.23878 0.51444 0.20805 0.52286 0.23370 0.51786 0.25127 0.51432 0.23665 0.50961 0.23388 0.51038 0.23367 0.52077 0.23858 0.52064 0.23360 0.52120 0.24983 0.52134 0.24962 0.52085 0.24784 0.0633 0.5274 1.4609 1.5545 -56.8871 -52.7839 -61.8318 1.6955 4.2455 0.5845 0.2805 4.3837 -4.6642 1.6955 4.2455 0.5845 -30.3659 5.4202 -3.7118 -2.2722 6.2164 28.2100 5.6150 0.4570 0.9436 6.7613 -1641.3153 -386.6299 -121.4279 15.2518 79.9273 12.2869 -2.6450 1.7494 0.8320 -312.1179 -314.4980 -98.8417 24.7933 0.9495 0.8764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565713 0.000000 1.443800 1.553552 0.000000 2.538806 1.544399 1.526659 0.000000 3.851301 1.493460 2.658767 2.659450 0.000000 4.809177 2.518130 3.852688 3.885567 1.421820 0.000000 4.567060 2.557371 3.185460 3.159900 1.422610 2.437981 0.000000 6.091134 3.824587 5.047850 5.081464 2.468431 1.411841 2.820669 0.000000 5.899516 3.848913 4.556353 4.549391 2.466278 2.815991 1.411951 2.440360 0.000000 6.561335 4.352646 5.341290 5.358803 2.859644 2.450118 2.452987 1.414197 1.414394 0.000000 2.668390 1.095011 2.224388 2.231228 2.194796 2.669172 3.495039 4.079184 4.660811 4.902281 0.000000 2.198806 2.240711 1.104156 2.238458 2.794464 4.068823 2.850576 5.047294 4.124691 5.077223 3.107251 0.000000 3.456531 2.271381 2.265132 1.094201 2.865753 4.182937 2.888024 5.173064 4.194381 5.185903 3.137445 2.531076 0.000000 2.702467 2.256973 2.243489 1.093543 3.539040 4.590372 4.194916 5.863206 5.558544 6.277406 2.486599 3.138543 1.848363 0.000000 1.022665 3.387437 2.099646 2.926297 4.700630 5.753003 5.271857 7.026138 6.635657 7.413364 3.542484 2.685760 3.722840 2.887454 0.000000 1.022397 3.046545 2.099258 3.407997 4.139324 4.910293 4.901616 6.135352 6.125701 6.667517 3.017778 2.594148 4.311087 3.654064 1.712074 0.000000 4.787202 2.712548 4.107113 4.152921 2.178340 1.097227 3.433446 2.175122 3.913211 3.441539 2.398636 4.550435 4.667969 4.645402 5.760636 4.818720 0.000000 4.362110 2.791658 2.933921 2.866838 2.188121 3.438849 1.097159 3.917669 2.168649 3.439360 3.863534 2.403588 2.350740 3.935958 4.889223 4.820719 4.349236 0.000000 6.903128 4.692809 5.974473 6.018273 3.456573 2.175270 3.916840 1.096197 3.436335 2.179994 4.753604 6.040736 6.178474 6.717372 7.872919 6.868611 2.499363 5.013849 0.000000 6.602244 4.729809 5.225955 5.207380 3.455030 3.912269 2.174819 3.435353 1.096291 2.178589 5.627274 4.630516 4.676398 6.241248 7.246813 6.855193 5.009492 2.488511 4.344965 0.000000 7.628955 5.448267 6.409890 6.429552 3.955301 3.444470 3.446542 2.183454 2.183577 1.095658 5.977461 6.082619 6.194961 7.350756 8.478547 7.698433 4.347600 4.342442 2.516530 2.514136 0.000000 3.4462744 0.7282699 0.6658111 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.507557990883 -403.574407803373 -0.066849812490 -403.698115039213 -0.123707235840 -403.699218538539 -0.001103499326 -403.701047108567 -0.001828570028 -403.701068195782 -0.000021087215 -403.701078145097 -0.000009949315 -403.701079785068 -0.000001639972 -403.701079899920 -0.000000114852 -403.701079883385 0.000000016535 -403.701079916331 -0.000000032946 -403.701079917844 -0.000000001513 -403.701079917868 -0.000000000024 -403.701079917876 -0.000000000008 -403.701079917865 0.000000000011 -403.701079918 15 4.021949299147e+02 -1.909035103318e+03 6.176101525401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209604. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48971440e-02 2.07480453e-01 5.74759220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003883779 -0.002873145 -0.001502649 -0.020870788 0.002328253 -0.011472245 0.027111377 0.020241166 0.010369238 0.016510257 -0.023690824 0.001461503 0.017757319 -0.002909183 -0.005170737 -0.002174124 0.010705996 -0.000579956 -0.006376933 -0.010226134 0.000258957 -0.003669705 0.010986125 -0.000184828 -0.006902889 -0.007701647 0.001833302 -0.013899427 -0.000114788 0.003139584 0.003716447 0.003868262 -0.003282034 -0.011409588 -0.001353268 0.008242366 -0.007374018 -0.004712297 0.002047249 0.006372000 -0.000028226 -0.002819107 0.010291244 -0.007826144 0.002869736 -0.002824466 0.011467285 -0.005961928 0.005104405 0.004416580 -0.001301753 0.006445594 -0.003526204 -0.000806722 -0.003273743 0.006066705 0.000296588 -0.003861748 -0.005647814 0.001086846 -0.006787435 0.000529304 0.001476590 0.027111377 0.008650900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.713417225172 -403.713445116052 -0.000027890880 -403.713445074202 0.000000041850 -403.713445226162 -0.000000151960 -403.713445235151 -0.000000008990 -403.713445238927 -0.000000003776 -403.713445238949 -0.000000000022 -403.713445238958 -0.000000000009 -403.713445238956 0.000000000002 -403.713445239 9 4.015623808539e+02 -1.893847462649e+03 6.104221914786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207569. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -13.976133 -9.932815 -9.910690 -9.904412 -9.900171 -9.899500 -9.897530 -9.897297 -9.897264 -9.896493 -0.821018 -0.771066 -0.741149 -0.670233 -0.665967 -0.563978 -0.538586 -0.527390 -0.502814 -0.464422 -0.443263 -0.434759 -0.413220 -0.395700 -0.382063 -0.365561 -0.350483 -0.332219 -0.322255 -0.301977 -0.291177 -0.275774 -0.252883 -0.219018 -0.206112 -0.176089 -0.032197 -0.029060 0.069726 0.083218 0.093740 0.105487 0.112786 0.121187 0.122518 0.135018 0.142880 0.146084 0.155063 0.166812 0.185535 0.199448 0.208044 0.232128 0.242087 0.248880 0.267922 0.277707 0.284431 0.297239 0.303320 0.325078 0.335706 0.336192 0.350903 0.362194 0.366954 0.376669 0.392083 0.393379 0.407544 0.411950 0.417000 0.422875 0.433846 0.438485 0.453472 0.469150 0.473647 0.500446 0.514680 0.530234 0.544234 0.589719 0.616464 0.628236 0.641513 0.668006 0.695842 0.713222 0.779961 0.804595 0.912122 0.920009 0.926700 0.937914 0.947784 0.972204 0.994199 1.014994 1.046567 1.066443 1.099583 1.153713 1.173645 1.197932 1.213780 1.274803 1.305546 1.379228 1.417150 1.491673 22.307135 22.503236 22.554886 22.564621 22.608469 22.630918 22.686298 22.697902 22.783228 31.480595 22.049506 15.960050 15.955857 15.956189 15.955833 15.955967 15.956275 15.956700 15.954834 15.955011 1.655290 1.541301 1.642020 1.613954 1.614682 1.483799 1.424738 1.430286 1.387242 0.969206 1.232679 1.292137 1.299594 1.289674 1.358593 1.191675 1.225857 1.151926 1.025172 1.360158 1.369083 1.181336 1.370719 1.130393 1.314162 1.569293 1.386164 1.429579 1.173960 1.512119 1.188282 1.092334 1.238831 1.354525 1.266222 1.215026 1.215957 1.166188 1.380793 1.244077 1.319809 1.059455 1.144481 1.269123 1.109171 1.247855 1.291475 1.190147 1.276759 1.328231 1.588569 1.490457 1.519850 1.333135 1.368587 1.596446 1.672547 1.781696 1.695528 1.755077 2.084085 2.329302 2.019076 1.775656 2.070008 2.041366 2.434922 1.856841 1.978938 2.055424 2.176740 1.813028 1.573858 2.245761 1.904669 2.982752 2.326099 1.996674 2.324084 2.540406 2.368953 2.421353 2.959727 2.989445 2.986412 2.977852 3.068133 3.025978 2.939136 2.604154 3.038056 2.982441 2.728343 2.578028 2.602605 2.587171 2.691897 2.685273 2.721756 2.821702 3.374959 2.899219 57.414006 57.421699 57.403145 57.406377 57.380999 57.396895 57.393186 57.389924 57.380223 80.072225 4.015623808539D+02 PT1513.900S 2017-04-14T03:12:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.547486 -0.272609 -0.219651 -0.548941 0.472865 -0.414604 -0.436612 -0.239294 -0.235122 -0.247575 0.277505 0.243436 0.230864 0.249034 0.256509 0.255956 0.240647 0.245761 0.228967 0.229040 0.231311 0.00000 -9.89950 -9.89753 -9.89730 -9.89726 -9.89649 -0.82102 -0.77107 -0.74115 -0.67023 -0.66597 -0.56398 -0.53859 -0.52739 -0.50281 -0.46442 -0.44326 -0.43476 -0.41322 -0.39570 -0.38206 -0.36556 -0.35048 -0.33222 -0.32225 -0.30198 -0.29118 -0.27577 -0.25288 -0.21902 -0.20611 -0.17609 -0.03220 -0.02906 0.06973 0.08322 0.09374 0.10549 0.11279 0.12119 0.12252 0.13502 0.14288 0.14608 0.15506 0.16681 0.18553 0.19945 0.20804 0.23213 0.24209 0.24888 0.26792 0.27771 0.28443 0.29724 0.30332 0.32508 0.33571 0.33619 0.35090 0.36219 0.36695 0.37667 0.39208 0.39338 0.40754 0.41195 0.41700 0.42288 0.43385 0.43849 0.45347 0.46915 0.47365 0.50045 0.51468 0.53023 0.54423 0.58972 0.61646 0.62824 0.64151 0.66801 0.69584 0.71322 0.77996 0.80460 0.91212 0.92001 0.92670 0.93791 0.94778 0.97220 0.99420 1.01499 1.04657 1.06644 1.09958 1.15371 1.17365 1.19793 1.21378 1.27480 1.30555 1.37923 1.41715 1.49167 22.30714 22.50324 22.55489 22.56462 22.60847 22.63092 22.68630 22.69790 22.78323 31.48060 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 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 -13.97613 -9.93282 -9.91069 -9.90441 -9.90017 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15922 0.83129 0.82637 0.74794 0.92440 0.97294 1.20637 0.17879 0.21372 0.53685 1.17424 0.81415 0.73235 0.58795 0.86526 0.89452 0.89478 0.01035 0.20093 0.17693 1.17428 0.81439 0.73672 0.50353 0.84196 0.88920 0.87592 0.06670 0.11906 0.16308 1.17425 0.81434 0.73624 0.59205 0.92128 0.86897 0.88512 0.22059 0.15252 0.15280 1.17442 0.81400 0.76168 0.39071 0.90281 0.87461 0.80416 -0.15022 -0.18687 0.04150 1.17439 0.81406 0.75172 0.54678 0.91745 0.87891 0.81601 0.10479 0.19062 0.24115 1.17436 0.81404 0.74837 0.56632 0.91905 0.88411 0.81526 0.10092 0.18016 0.21919 1.17442 0.81415 0.75502 0.52421 0.91899 0.88063 0.80307 0.03970 0.13432 0.18508 1.17442 0.81413 0.75508 0.52314 0.91512 0.88130 0.80660 0.01061 0.14323 0.21893 1.17441 0.81419 0.75404 0.52668 0.93136 0.86705 0.80682 0.14915 0.05325 0.17390 0.51507 0.22564 0.51660 0.23539 0.51314 0.25161 0.51087 0.24044 0.50008 0.22764 0.50064 0.22554 0.51659 0.25421 0.51728 0.25924 0.51658 0.26078 0.51670 0.26235 0.51619 0.25762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.597878 -0.351444 -0.184835 -0.518150 0.573211 -0.435870 -0.421799 -0.229591 -0.242567 -0.250855 0.259290 0.248003 0.235250 0.248691 0.272280 0.273812 0.229199 0.223479 0.222635 0.220947 0.226190 0.00000 3.97374250e-01 -5.67348000e-02 4.23521029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0100 -0.1442 1.0765 1.4832 -51.9080 -56.3879 -60.1182 -1.0580 3.1789 -2.5731 4.2301 -0.2499 -3.9802 -1.0580 3.1789 -2.5731 -1.7256 -1.6277 -5.7056 -3.3133 -1.4285 18.2470 6.7177 0.8257 -1.8275 12.4255 -1572.7166 -324.4707 -230.9432 12.9698 39.9817 45.6651 28.8504 -22.2512 38.4126 -343.3227 -321.6178 -82.1017 18.5942 1.3994 23.4081 0 -403.7134452 4.428E-9 4.137E-5 3.1449453,-0.1857667,-2.9591786,-0.7866191,2.3634438,-1.9130532 C01 [X(C9H11N1)] 0.3973743 -0.0567348 0.423521 @ -0.000001631 0.000023546 -0.000043520 -0.000152657 -0.000107007 -0.000025510 0.000168324 -0.000017708 0.000032080 0.000036661 0.000073784 0.000028941 0.000004860 0.000121519 -0.000057407 0.000017997 -0.000011904 0.000014384 0.000006296 -0.000059799 0.000038465 -0.000025621 -0.000022052 0.000021735 -0.000028544 -0.000003622 0.000000357 0.000008154 0.000014289 -0.000009088 0.000030228 0.000004656 -0.000003023 -0.000031568 -0.000032316 -0.000027168 -0.000004955 0.000004035 -0.000016301 -0.000004250 -0.000008707 0.000008127 -0.000020824 0.000002425 0.000016371 -0.000008843 -0.000005877 0.000009311 0.000004870 -0.000002187 0.000001315 0.000000628 0.000027890 -0.000000390 -0.000000172 0.000003882 0.000004606 0.000002183 -0.000006350 0.000001111 -0.000001138 0.000001504 0.000005604 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005530 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27593.inp" -scrdir="/scratch/" chk=000005530-Freq.chk nprocshared=8 mem=21GB #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 000005530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 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 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 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 (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| 0.000226 0.000066 0.010199 0.003633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.1494261421 122 284 122 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565714 0.000000 1.443801 1.553553 0.000000 2.538806 1.544399 1.526660 0.000000 3.851302 1.493460 2.658766 2.659450 0.000000 4.809177 2.518130 3.852688 3.885567 1.421820 0.000000 4.567060 2.557370 3.185459 3.159900 1.422609 2.437981 0.000000 6.091134 3.824587 5.047850 5.081464 2.468431 1.411841 2.820669 0.000000 5.899516 3.848913 4.556352 4.549391 2.466277 2.815991 1.411951 2.440359 0.000000 6.561336 4.352647 5.341291 5.358804 2.859645 2.450118 2.452987 1.414197 1.414394 0.000000 2.668390 1.095011 2.224388 2.231228 2.194797 2.669172 3.495039 4.079184 4.660811 4.902282 0.000000 2.198806 2.240711 1.104156 2.238459 2.794464 4.068824 2.850576 5.047294 4.124691 5.077224 3.107251 0.000000 3.456532 2.271381 2.265133 1.094202 2.865753 4.182937 2.888024 5.173064 4.194381 5.185903 3.137445 2.531076 0.000000 2.702468 2.256973 2.243490 1.093542 3.539040 4.590372 4.194916 5.863206 5.558543 6.277407 2.486599 3.138543 1.848363 0.000000 1.022665 3.387437 2.099647 2.926298 4.700630 5.753003 5.271857 7.026139 6.635657 7.413365 3.542483 2.685760 3.722841 2.887454 0.000000 1.022397 3.046545 2.099258 3.407998 4.139324 4.910293 4.901617 6.135352 6.125701 6.667517 3.017778 2.594148 4.311087 3.654065 1.712074 0.000000 4.787203 2.712548 4.107113 4.152922 2.178341 1.097227 3.433446 2.175122 3.913210 3.441539 2.398636 4.550435 4.667969 4.645402 5.760636 4.818720 0.000000 4.362111 2.791657 2.933921 2.866838 2.188120 3.438848 1.097159 3.917669 2.168648 3.439360 3.863534 2.403589 2.350740 3.935958 4.889224 4.820719 4.349236 0.000000 6.903128 4.692809 5.974473 6.018274 3.456573 2.175270 3.916840 1.096197 3.436335 2.179994 4.753604 6.040737 6.178475 6.717372 7.872919 6.868611 2.499363 5.013848 0.000000 6.602244 4.729809 5.225955 5.207380 3.455030 3.912269 2.174819 3.435353 1.096291 2.178589 5.627274 4.630516 4.676397 6.241247 7.246814 6.855193 5.009492 2.488511 4.344965 0.000000 7.628956 5.448267 6.409890 6.429553 3.955301 3.444470 3.446543 2.183454 2.183578 1.095658 5.977461 6.082620 6.194962 7.350756 8.478547 7.698434 4.347599 4.342442 2.516530 2.514136 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4462741 0.7282698 0.6658111 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.535912002797 -403.596263595208 -0.060351592410 -403.710500981872 -0.114237386665 -403.711537118149 -0.001036136277 -403.713311932848 -0.001774814698 -403.713334579934 -0.000022647087 -403.713343342272 -0.000008762338 -403.713405730513 -0.000062388241 -403.713405817652 -0.000000087139 -403.713405807508 0.000000010144 -403.713405851976 -0.000000044468 -403.713405854201 -0.000000002225 -403.713405854223 -0.000000000022 -403.713405854226 -0.000000000003 -403.713405854 14 4.015625534758e+02 -1.893847748140e+03 6.104223626677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207773. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29204888. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 2.59D+02 7.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 4.69D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 1.97D-01 8.96D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 4.12D-05 8.46D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 1.19D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 6.00D-13 7.47D-08. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 3.80D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.038 1.786 97.107 -6.047 1.871 61.053 245.497 4.745 195.693 -16.060 8.189 95.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.500S 2017-04-14T03:13:19.000+02:00 -13.97613 -9.93282 -9.91068 -9.90441 -9.90017 -9.89949 -9.89752 -9.89730 -9.89725 -9.89649 -0.82102 -0.77106 -0.74115 -0.67023 -0.66596 -0.56398 -0.53858 -0.52739 -0.50281 -0.46442 -0.44326 -0.43476 -0.41322 -0.39570 -0.38206 -0.36556 -0.35048 -0.33222 -0.32225 -0.30197 -0.29117 -0.27577 -0.25288 -0.21902 -0.20611 -0.17609 -0.03220 -0.02905 0.06973 0.08322 0.09373 0.10549 0.11278 0.12119 0.12251 0.13503 0.14289 0.14609 0.15507 0.16681 0.18555 0.19945 0.20807 0.23213 0.24206 0.24889 0.26793 0.27769 0.28445 0.29726 0.30332 0.32509 0.33572 0.33621 0.35090 0.36221 0.36697 0.37667 0.39209 0.39340 0.40756 0.41196 0.41702 0.42292 0.43385 0.43849 0.45347 0.46916 0.47366 0.50046 0.51470 0.53028 0.54419 0.58971 0.61645 0.62824 0.64152 0.66799 0.69579 0.71323 0.77996 0.80459 0.91213 0.92002 0.92669 0.93792 0.94779 0.97221 0.99418 1.01499 1.04655 1.06649 1.09960 1.15372 1.17365 1.19794 1.21378 1.27481 1.30556 1.37922 1.41716 1.49168 22.30714 22.50324 22.55489 22.56462 22.60847 22.63092 22.68630 22.69791 22.78323 31.48060 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 N C C C C C C C C C H H H H H H H H H H H -0.597890 -0.351422 -0.184812 -0.518149 0.573223 -0.435865 -0.421762 -0.229614 -0.242565 -0.250833 0.259279 0.247996 0.235252 0.248678 0.272283 0.273815 0.229182 0.223453 0.222645 0.220930 0.226174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.051791 -0.092143 0.063184 -0.034220 0.573223 -0.206682 -0.198308 -0.006969 -0.021635 -0.024658 0.00000 -4.15935793e-01 -2.10389721e-01 -3.50994674e-01 1.44038116e+02 1.78648813e+00 9.71074622e+01 -6.04723606e+00 1.87147242e+00 6.10528248e+01 -19.2185 -9.1767 -0.0001 0.0004 0.0006 2.8945 50.5298 105.4073 155.4721 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 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