Gaussian 09 GINC-KIMIK2125 CBGUSER 000007894 EM64L-G09RevD.01 16-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 74.06020000000001 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6645.inp" -scrdir="/scratch/" chk=000007894.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 000007894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 18 19 3 5 6 7 4 8 9 10 11 12 13 14 15 16 17 1.4593 1.0193 1.0191 1.5406 1.5308 1.5294 1.0975 1.5296 1.0981 1.0983 1.0932 1.0953 1.0939 1.0954 1.096 1.095 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 18 3 3 3 5 5 6 2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 18 19 19 5 6 7 6 7 7 4 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 109.6629 109.3448 106.2515 109.8154 112.4745 108.6701 109.6931 108.2518 107.8226 113.3332 108.5763 109.3535 109.4217 109.4582 106.465 110.1555 107.3514 109.5925 111.2659 110.3107 108.0894 111.7946 111.5278 110.5663 108.5875 106.4448 107.7017 110.9676 111.2132 110.5787 108.1338 107.8226 107.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 3 10 11 3 10 11 4 8 9 4 8 9 4 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 10 11 1 10 11 1 10 11 -60.6579 178.046 60.884 -176.7881 61.9158 -55.2461 57.1319 178.9355 -65.2817 179.5909 -58.6056 57.1772 -61.1071 60.6965 176.4793 -68.8283 52.9591 172.7689 167.0785 -71.1341 48.6757 49.6694 171.4567 -68.7335 177.9347 -61.6493 58.3313 -59.5374 60.8786 -179.1408 58.1397 178.5558 -61.4637 179.7351 -61.3341 58.6215 58.4053 177.3361 -62.7083 -57.9094 61.0214 -179.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 1953 NPrTT= 9481 LenC2= 1924 LenP2D= 7168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.04D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00263 0.00287 0.00393 0.00425 0.02194 0.03405 0.03558 0.04455 0.04742 0.04908 0.05043 0.05450 0.05500 0.05569 0.05582 0.05649 0.08822 0.09441 0.12542 0.12670 0.15913 0.15969 0.15999 0.16006 0.16010 0.16043 0.16194 0.16950 0.17253 0.17484 0.21901 0.23578 0.28921 0.29891 0.30089 0.30849 0.33695 0.33888 0.33940 0.34004 0.34175 0.34198 0.34208 0.34273 0.34295 0.34547 0.34776 0.40747 0.44494 0.44772 RFO step: Lambda=-4.62666063D-08. 1 2 3 0.00124768 0.00000191 0.00000000 0.00000192 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.79233 1.93778 1.93612 2.93159 2.92643 2.92446 2.10136 2.91603 2.10094 2.09405 2.09029 2.11644 2.08836 2.09286 2.09047 2.09020 2.09247 2.09080 1.98448 2.00148 1.95264 1.95656 1.92591 1.88246 1.92720 1.88468 1.88458 2.00003 1.89382 1.91955 1.89180 1.89488 1.85842 1.92611 1.87832 1.98909 1.91296 1.89259 1.86293 1.95516 1.92791 1.93641 1.88252 1.87792 1.88118 1.94215 1.93028 1.94305 1.88080 1.88472 1.88034 -1.01770 -3.10442 1.11656 2.98768 0.90096 -1.16125 1.10542 -3.06113 -1.03471 -3.02192 -0.90529 1.12113 -0.96712 1.14951 -3.10725 -1.07763 1.02142 3.10649 3.05044 -1.13370 0.95137 0.99359 3.09265 -1.10547 3.10336 -1.08995 0.99994 -1.00704 1.08283 -3.11047 1.04986 3.13974 -1.05356 3.06072 -1.15682 0.87069 0.94298 3.00862 -1.24705 -1.06905 0.99659 3.02411 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00025 -0.00037 -0.00011 -0.00008 -0.00017 -0.00003 0.00013 0.00010 0.00006 -0.00007 -0.00004 -0.00002 0.00011 -0.00003 0.00006 0.00001 -0.00018 -0.00011 0.00004 0.00024 0.00000 -0.00003 0.00005 -0.00003 -0.00003 0.00004 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00003 0.00000 -0.00286 -0.00280 -0.00261 -0.00208 -0.00202 -0.00184 -0.00049 -0.00043 -0.00039 -0.00050 -0.00044 -0.00040 -0.00054 -0.00048 -0.00044 -0.00151 -0.00154 -0.00151 -0.00132 -0.00135 -0.00133 -0.00153 -0.00156 -0.00153 -0.00093 -0.00095 -0.00100 -0.00107 -0.00108 -0.00113 -0.00084 -0.00085 -0.00090 0.00093 0.00073 0.00089 0.00095 0.00075 0.00091 0.00083 0.00064 0.00080 0.00008 0.00006 0.00006 0.00009 -0.00014 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00014 0.00004 0.00000 0.00013 0.00008 -0.00010 -0.00014 0.00004 0.00000 0.00006 0.00011 0.00006 -0.00021 -0.00002 0.00002 0.00008 -0.00009 0.00011 -0.00012 0.00002 -0.00006 -0.00010 0.00001 0.00001 0.00011 0.00003 0.00009 -0.00002 -0.00009 -0.00002 0.00003 0.00001 -0.00097 -0.00116 -0.00118 -0.00086 -0.00105 -0.00107 -0.00026 -0.00014 -0.00007 -0.00029 -0.00017 -0.00010 -0.00013 -0.00001 0.00006 0.00038 0.00029 0.00027 0.00029 0.00020 0.00018 0.00038 0.00029 0.00028 -0.00038 -0.00036 -0.00042 -0.00036 -0.00034 -0.00040 -0.00056 -0.00054 -0.00060 -0.00066 -0.00049 -0.00048 -0.00078 -0.00061 -0.00059 -0.00068 -0.00051 -0.00049 0.00014 0.00004 0.00004 0.00001 -0.00013 0.00004 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00029 -0.00051 -0.00007 -0.00008 -0.00005 0.00004 0.00003 -0.00004 0.00010 -0.00007 0.00002 0.00009 0.00017 -0.00024 0.00005 0.00002 -0.00010 -0.00020 0.00015 0.00012 0.00002 -0.00009 -0.00005 -0.00002 -0.00002 0.00014 0.00004 0.00014 -0.00008 -0.00010 -0.00003 0.00006 0.00001 -0.00383 -0.00396 -0.00379 -0.00295 -0.00308 -0.00291 -0.00075 -0.00057 -0.00045 -0.00080 -0.00062 -0.00050 -0.00068 -0.00049 -0.00038 -0.00113 -0.00125 -0.00124 -0.00103 -0.00115 -0.00115 -0.00115 -0.00127 -0.00126 -0.00131 -0.00131 -0.00141 -0.00143 -0.00142 -0.00153 -0.00140 -0.00139 -0.00150 0.00027 0.00025 0.00042 0.00017 0.00015 0.00032 0.00015 0.00013 0.00030 2.79248 1.93783 1.93616 2.93161 2.92630 2.92450 2.10139 2.91600 2.10092 2.09404 2.09033 2.11641 2.08838 2.09289 2.09046 2.09021 2.09250 2.09079 1.98419 2.00097 1.95257 1.95648 1.92586 1.88251 1.92723 1.88464 1.88468 1.99996 1.89383 1.91964 1.89197 1.89464 1.85846 1.92614 1.87822 1.98889 1.91310 1.89271 1.86295 1.95507 1.92786 1.93639 1.88250 1.87807 1.88122 1.94229 1.93020 1.94295 1.88077 1.88478 1.88035 -1.02152 -3.10838 1.11277 2.98473 0.89788 -1.16416 1.10467 -3.06170 -1.03516 -3.02272 -0.90590 1.12063 -0.96779 1.14902 -3.10763 -1.07876 1.02018 3.10525 3.04940 -1.13485 0.95022 0.99245 3.09138 -1.10673 3.10205 -1.09125 0.99853 -1.00847 1.08141 -3.11199 1.04846 3.13834 -1.05506 3.06099 -1.15658 0.87111 0.94315 3.00877 -1.24673 -1.06890 0.99672 3.02441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.005831 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572404e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 18 19 3 5 6 7 4 8 9 10 11 12 13 14 15 16 17 1.4776 1.0254 1.0246 1.5513 1.5486 1.5476 1.112 1.5431 1.1118 1.1081 1.1061 1.12 1.1051 1.1075 1.1062 1.1061 1.1073 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 18 3 3 3 5 5 6 2 2 2 4 4 8 1 1 1 3 3 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 18 19 19 5 6 7 6 7 7 4 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 113.7021 114.6763 111.8782 112.1026 110.3464 107.8573 110.4204 107.9845 107.9784 114.5933 108.5078 109.9822 108.392 108.5688 106.4794 110.3581 107.6198 113.9665 109.6043 108.4373 106.7382 112.0226 110.4609 110.948 107.8602 107.5969 107.7839 111.277 110.5968 111.3287 107.7618 107.9865 107.7354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 3 10 11 3 10 11 4 8 9 4 8 9 4 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 10 11 1 10 11 1 10 -58.3096 -177.8701 63.9743 171.1816 51.6211 -66.5345 63.3359 -175.39 -59.2846 -173.1433 -51.8693 64.2361 -55.4117 65.8624 -178.0322 -61.7437 58.5232 177.9887 174.7771 -64.956 54.5095 56.9288 177.1957 -63.3388 177.8097 -62.4493 57.2923 -57.6993 62.0416 -178.2167 60.1527 179.8937 -60.3647 175.3664 -66.281 49.8868 54.0289 172.3814 -71.4508 -61.2519 57.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 74.06020000000001 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.838934 0.000000 2.451063 1.540595 0.000000 1.459340 2.565129 1.529615 0.000000 4.332068 1.530762 2.513073 2.992543 0.000000 5.003152 1.529426 2.552258 3.924120 2.502049 0.000000 4.139126 1.097451 2.158773 2.807365 2.144743 2.137992 0.000000 2.685365 2.158032 1.098096 2.159300 3.458287 2.770220 2.475967 0.000000 2.682118 2.168207 1.098288 2.159910 2.787999 2.771228 3.065026 1.759460 0.000000 2.067914 2.844145 2.178930 1.093181 2.669788 4.257346 3.201990 3.076995 2.518157 0.000000 2.097917 2.809515 2.168503 1.095273 3.340673 4.232867 2.606803 2.515431 3.071347 1.771500 0.000000 4.108176 2.187077 2.848938 2.738262 1.093912 3.459785 2.439041 3.825315 3.281316 2.180886 2.913388 0.000000 4.358392 2.184908 2.717836 3.243008 1.095424 2.855913 3.067142 3.738160 2.546284 2.772107 3.881971 1.777784 0.000000 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-0.14162 -0.10336 0.17792 0.82277 0.81503 -0.33772 -0.33478 0.01836 0.02042 -0.12474 -0.02920 -0.13283 -0.03341 -0.01819 -0.04126 0.07849 -0.17028 -0.47029 0.52211 0.00429 0.00376 -0.00179 -0.00306 0.00002 -0.01261 0.00170 0.00048 0.00075 0.00138 0.00058 0.00030 0.00250 -0.01281 -0.03109 0.00489 -0.02317 0.01816 -0.11876 -0.10693 -0.03963 0.00272 0.10113 -0.00440 -0.02321 0.03645 0.03807 0.08025 -0.05051 0.04957 0.03686 -0.81073 -0.26009 -0.24304 -0.74772 -0.49191 0.82958 -0.61330 -0.37209 -0.22747 0.20288 0.43063 -0.61893 -0.52557 -0.08033 -0.47535 0.37602 -0.50258 -0.16384 -0.24708 0.37121 0.06580 -0.04060 0.00272 0.21315 -0.01556 -0.12557 0.12101 0.15386 0.06336 -0.16029 0.34409 0.40472 0.62964 0.32771 0.69320 1.19676 -1.18891 -0.02351 -0.01308 -1.75800 -1.06762 0.13634 0.43707 0.14185 0.09729 0.08355 -0.05721 0.27515 -0.10991 0.15756 0.51036 -0.25173 0.18737 0.36016 0.08516 -0.06592 -0.00465 0.01192 -0.03136 0.01411 -0.07243 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15942 0.83096 0.84706 0.79178 0.91616 0.93903 1.20218 0.15175 0.14102 0.54182 1.17431 0.81420 0.72663 0.52078 0.86042 0.85699 0.90516 0.02569 0.00760 0.13068 1.17429 0.81419 0.72825 0.59909 0.86396 0.88688 0.91876 0.06082 0.13760 0.18029 1.17429 0.81427 0.73296 0.61251 0.81654 0.91376 0.91839 0.05469 0.18891 0.22471 1.17423 0.81431 0.72672 0.68526 0.92177 0.88498 0.91356 0.23048 0.15105 0.22869 1.17424 0.81429 0.72732 0.68270 0.89448 0.90635 0.91831 0.17718 0.19785 0.22453 0.52246 0.28022 0.51949 0.29551 0.51454 0.27053 0.52376 0.23938 0.52431 0.29160 0.51820 0.26044 0.51428 0.27072 0.51581 0.27222 0.51559 0.27097 0.51446 0.27411 0.51622 0.27089 0.51156 0.24302 0.51281 0.22982 -0.1087 -0.0553 1.7558 1.7601 -38.6303 -39.2190 -41.5490 0.2295 -5.1629 0.8809 1.1691 0.5804 -1.7496 0.2295 -5.1629 0.8809 -18.3981 3.8689 0.0692 -7.2061 -2.2928 16.8287 3.4510 0.2163 1.5008 -2.3030 -744.9557 -234.1288 -87.3572 -2.8708 -34.6809 -2.7914 1.9339 0.4400 -0.1378 -166.9576 -166.1030 -55.4720 5.1421 1.9403 1.2880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.887095 0.000000 2.480125 1.551333 0.000000 1.477639 2.603901 1.543095 0.000000 4.516048 1.548602 2.571515 3.150855 0.000000 5.014118 1.547559 2.543826 3.946966 2.542726 0.000000 4.134233 1.111993 2.168211 2.797620 2.167507 2.166517 0.000000 2.667088 2.176611 1.111770 2.167892 3.517173 2.700506 2.521944 0.000000 2.725983 2.193051 1.108121 2.167512 2.816099 2.822724 3.092803 1.778458 0.000000 2.096773 2.906189 2.179464 1.106134 2.867701 4.336553 3.222592 3.083546 2.477881 0.000000 2.186828 2.766566 2.174543 1.119972 3.398526 4.172317 2.496170 2.565656 3.084208 1.786460 0.000000 4.245401 2.214245 2.864777 2.858130 1.105112 3.518088 2.510936 3.886006 3.211808 2.306241 2.991115 0.000000 4.669761 2.196308 2.816517 3.507296 1.107492 2.834620 3.095449 3.804137 2.607216 3.097219 4.046933 1.788446 0.000000 5.572303 2.201559 3.534278 4.164710 1.106231 2.757078 2.537273 4.356223 3.821593 3.897353 4.238210 1.784431 1.788482 0.000000 5.977421 2.204691 3.516525 4.788588 2.786806 1.106086 2.519905 3.725408 3.841498 5.074363 4.864089 3.789880 3.191144 2.541144 0.000000 5.207237 2.196968 2.815729 4.292123 2.812052 1.107286 3.096052 3.059412 2.642319 4.563462 4.764897 3.849146 2.653093 3.112858 1.787947 0.000000 5.079726 2.205586 2.784738 4.203750 3.515681 1.106406 2.522232 2.474870 3.173609 4.828991 4.349346 4.383847 3.851049 3.780942 1.789790 1.787906 0.000000 1.025432 4.167705 2.726919 2.110238 5.080949 5.101269 4.323733 2.473601 3.065714 2.986727 2.565873 4.947737 5.290145 6.092550 6.101078 5.347606 4.941947 0.000000 1.024552 4.702185 3.403816 2.120665 5.147928 5.938989 4.859501 3.660762 3.637989 2.403739 2.593533 4.683692 5.315827 6.192613 6.856408 6.149972 6.051175 1.698294 0.000000 6.6334034 1.6909456 1.4455802 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= 86 86 86 86 86 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 1953 NPrTT= 9481 LenC2= 1925 LenP2D= 7137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.47D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -252.488582165364 -252.551261326932 -0.062679161568 -252.709389656454 -0.158128329522 -252.709849279643 -0.000459623190 -252.711146359085 -0.001297079441 -252.711158377539 -0.000012018454 -252.711159915779 -0.000001538240 -252.711169429144 -0.000009513365 -252.711169487064 -0.000000057921 -252.711169487852 -0.000000000787 -252.711169489035 -0.000000001183 -252.711169489119 -0.000000000084 -252.711169489123 -0.000000000004 -252.711169489123 0.000000000000 -252.711169489 14 2.516665244432e+02 -1.097407467287e+03 3.376276212791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7960258. IVT= 41980 IEndB= 41980 NGot= 4160749568 MDV= 4153708178 LenX= 4153708178 LenY= 4153700341 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.27772836e-02 -2.17601841e-02 6.90797800e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012991169 0.004525551 -0.005072494 -0.001705134 -0.003899217 -0.005983182 0.005196384 -0.002714249 0.003583779 0.003789387 0.002958736 -0.003147364 0.004935771 -0.005707236 0.004564160 -0.002085787 0.004256520 0.001834185 -0.000801490 -0.000522838 0.008759975 -0.002849917 0.007903581 0.003038932 -0.001412937 -0.000729363 -0.006321382 0.003600044 -0.005905068 -0.002835295 0.008936374 -0.004767160 0.014664935 -0.004990899 -0.005150962 0.001261052 -0.001549333 0.000387961 -0.007019670 0.006950681 -0.002331936 0.000581582 0.006180961 -0.002337343 0.001895500 0.000441646 0.000299869 -0.007348430 0.000214886 0.007947565 0.001629975 -0.000817775 0.013028088 -0.000812629 -0.011041694 -0.007242497 -0.003273631 0.014664935 0.005475157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -252.717016877848 -252.717024051137 -0.000007173288 -252.717024066478 -0.000000015341 -252.717024088318 -0.000000021840 -252.717024091715 -0.000000003397 -252.717024091759 -0.000000000043 -252.717024091763 -0.000000000004 -252.717024091766 -0.000000000003 -252.717024092 8 2.512833703210e+02 -1.090198006905e+03 3.343008955838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7959441. IVT= 41980 IEndB= 41980 NGot= 4160749568 MDV= 4153708178 LenX= 4153708178 LenY= 4153700341 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= 3741 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 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 -13.963516 -9.910343 -9.895377 -9.879489 -9.874943 -9.874764 -0.788485 -0.717979 -0.633261 -0.605507 -0.542513 -0.491269 -0.436857 -0.401565 -0.392697 -0.375982 -0.363746 -0.336282 -0.327607 -0.309172 -0.299146 -0.274120 -0.270740 -0.267787 -0.165522 0.069963 0.093016 0.106502 0.116296 0.125398 0.137075 0.146662 0.152494 0.160216 0.175926 0.178750 0.191514 0.191794 0.211081 0.212777 0.224511 0.248838 0.260300 0.281817 0.286743 0.304004 0.332389 0.339049 0.352789 0.355176 0.374427 0.386846 0.432104 0.460705 0.478435 0.480810 0.505149 0.526957 0.539484 0.620475 0.741306 0.818917 0.863788 0.932403 0.948206 0.968134 0.984994 1.001320 1.046668 1.055303 1.068115 1.084966 1.114410 1.144140 1.170142 1.201929 1.259894 1.298356 1.341980 1.461049 22.486488 22.590236 22.640458 22.662735 22.678647 31.478165 22.050109 15.960228 15.960409 15.957704 15.957167 15.957392 1.762172 1.364346 1.473190 1.337334 1.429579 1.223168 1.116397 1.125917 1.100238 1.001524 1.108682 1.158180 1.019207 1.135452 1.101632 1.310737 1.265490 1.156099 1.609334 1.145706 1.064196 1.113267 1.083534 1.013407 0.920758 1.190579 0.855569 1.197568 1.130778 1.147440 1.341033 1.094959 1.113771 1.064897 1.238600 1.561879 1.391334 1.558814 1.292916 1.389335 1.516793 1.296324 1.943411 1.220062 1.318772 1.722993 2.257440 2.292717 1.949293 2.066788 2.428368 1.960996 2.131338 1.925113 2.198235 2.337745 3.068663 3.113186 3.252386 3.178046 2.560754 3.060977 2.740373 2.763384 2.643701 2.641280 2.562961 2.577461 2.631868 2.625227 2.604872 2.866243 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85 86 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15931 0.83121 0.83166 0.76846 0.91417 0.93520 1.22534 0.17296 0.15933 0.57592 1.17436 0.81422 0.72533 0.53967 0.85372 0.84795 0.89796 0.02842 0.00588 0.13547 1.17433 0.81420 0.72757 0.60688 0.85682 0.88283 0.90969 0.04566 0.13856 0.18780 1.17436 0.81431 0.73118 0.61644 0.80442 0.89874 0.91195 0.05518 0.17396 0.21653 1.17427 0.81434 0.72545 0.69286 0.91398 0.87792 0.90693 0.22786 0.15377 0.22229 1.17428 0.81431 0.72574 0.69348 0.89036 0.89513 0.91123 0.18350 0.19279 0.22441 0.51627 0.29738 0.51390 0.30903 0.51125 0.27735 0.51794 0.26592 0.51419 0.31225 0.51315 0.26930 0.50967 0.28325 0.51122 0.27933 0.51135 0.27851 0.50995 0.28278 0.51163 0.27771 0.50315 0.24054 0.50386 0.22630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C H H H H H H H H H H H H H -0.573547 -0.022969 -0.344346 -0.397066 -0.709682 -0.705230 0.186346 0.177070 0.211396 0.216132 0.173561 0.217556 0.207084 0.209456 0.210147 0.207272 0.210652 0.256318 0.269848 0.00000 -1.05089052e-01 -1.19522490e-02 5.12565605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2671 -0.0304 1.3028 1.3303 -37.6842 -39.0658 -41.6659 0.0665 -3.7336 1.0202 1.7878 0.4062 -2.1940 0.0665 -3.7336 1.0202 -23.8724 4.9713 -2.2877 -7.8498 -1.7837 11.7849 3.3446 0.2081 1.1638 -2.7976 -739.8775 -243.1880 -89.1504 5.0438 -14.0105 4.0587 1.8754 8.3945 -0.5399 -170.5965 -170.0503 -58.3050 5.9491 3.8385 4.2925 0 -252.7170241 2.387E-9 1.966E-5 1.3291779,0.3019721,-1.63115,0.0494572,-2.7758369,0.7585133 C01 [X(C5H13N1)] -0.1050891 -0.0119522 0.5125656 @ -0.000031289 0.000040092 -0.000061381 -0.000018792 -0.000023498 -0.000003254 0.000009635 0.000029596 -0.000015476 0.000041412 -0.000031971 0.000021602 0.000017642 0.000014740 0.000038666 0.000014687 0.000019835 0.000014662 -0.000003785 -0.000003411 0.000010864 0.000006703 -0.000001382 -0.000012213 -0.000013442 -0.000017423 -0.000002594 -0.000015112 -0.000025138 0.000000853 -0.000021581 0.000016077 -0.000006719 -0.000012868 0.000012099 0.000008815 0.000000663 0.000000381 -0.000000482 0.000001317 0.000023422 0.000009686 0.000003567 0.000014621 0.000003208 0.000001795 -0.000009793 -0.000008529 -0.000019006 -0.000002584 -0.000009473 0.000014035 -0.000013327 0.000018260 0.000024418 -0.000042339 -0.000006497 74.06020000000001 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000007894 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23344.inp" -scrdir="/scratch/" chk=000007894-Freq.chk nprocshared=12 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 000007894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000074 0.000027 0.013374 0.003557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.988894e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 251.8967245573 86 196 86 25 25 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.887095 0.000000 2.480124 1.551333 0.000000 1.477640 2.603901 1.543094 0.000000 4.516047 1.548602 2.571514 3.150854 0.000000 5.014118 1.547560 2.543826 3.946966 2.542726 0.000000 4.134233 1.111993 2.168211 2.797620 2.167506 2.166517 0.000000 2.667088 2.176612 1.111770 2.167892 3.517173 2.700506 2.521944 0.000000 2.725982 2.193051 1.108121 2.167512 2.816099 2.822725 3.092803 1.778458 0.000000 2.096774 2.906189 2.179464 1.106135 2.867700 4.336553 3.222593 3.083546 2.477881 0.000000 2.186827 2.766566 2.174542 1.119971 3.398525 4.172317 2.496170 2.565656 3.084208 1.786460 0.000000 4.245401 2.214245 2.864776 2.858130 1.105112 3.518088 2.510936 3.886005 3.211808 2.306240 2.991114 0.000000 4.669761 2.196308 2.816517 3.507296 1.107492 2.834620 3.095449 3.804136 2.607215 3.097218 4.046932 1.788446 0.000000 5.572303 2.201559 3.534277 4.164710 1.106231 2.757079 2.537272 4.356223 3.821593 3.897353 4.238210 1.784431 1.788482 0.000000 5.977420 2.204691 3.516525 4.788588 2.786806 1.106086 2.519904 3.725408 3.841498 5.074363 4.864089 3.789880 3.191144 2.541143 0.000000 5.207237 2.196968 2.815729 4.292123 2.812052 1.107286 3.096052 3.059412 2.642319 4.563462 4.764897 3.849146 2.653093 3.112858 1.787947 0.000000 5.079726 2.205586 2.784738 4.203750 3.515680 1.106405 2.522231 2.474871 3.173610 4.828991 4.349346 4.383847 3.851048 3.780941 1.789790 1.787906 0.000000 1.025431 4.167705 2.726919 2.110238 5.080948 5.101269 4.323733 2.473601 3.065714 2.986727 2.565872 4.947737 5.290144 6.092549 6.101078 5.347606 4.941947 0.000000 1.024552 4.702186 3.403816 2.120665 5.147928 5.938989 4.859502 3.660762 3.637989 2.403740 2.593533 4.683692 5.315827 6.192613 6.856408 6.149972 6.051176 1.698294 0.000000 C5H13N 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 74.06020000000001 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:19NCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 6.6334042 1.6909456 1.4455803 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= 1953 NPrTT= 9481 LenC2= 1925 LenP2D= 7137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.47D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -252.506917097178 -252.565390121034 -0.058473023856 -252.715424215172 -0.150034094138 -252.715757497187 -0.000333282015 -252.717124238277 -0.001366741089 -252.717133932210 -0.000009693933 -252.717135525044 -0.000001592835 -252.717061384524 0.000074140520 -252.717061436078 -0.000000051554 -252.717061435620 0.000000000459 -252.717061438084 -0.000000002464 -252.717061438116 -0.000000000032 -252.717061438120 -0.000000000003 -252.717061438118 0.000000000001 -252.717061438 14 2.512831989599e+02 -1.090197810503e+03 3.343008255479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7959933. IVT= 42472 IEndB= 42472 NGot= 2818572288 MDV= 2811530406 LenX= 2811530406 LenY= 2811522569 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= 3741 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818572008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7957844. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.54D-15 1.67D-09 XBig12= 5.13D+01 1.82D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.54D-15 1.67D-09 XBig12= 1.78D+00 3.54D-01. 57 vectors produced by pass 2 Test12= 2.54D-15 1.67D-09 XBig12= 1.80D-03 6.83D-03. 56 vectors produced by pass 3 Test12= 2.54D-15 1.67D-09 XBig12= 1.80D-07 5.63D-05. 16 vectors produced by pass 4 Test12= 2.54D-15 1.67D-09 XBig12= 3.35D-12 2.56D-07. 3 vectors produced by pass 5 Test12= 2.54D-15 1.67D-09 XBig12= 2.08D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 246 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.874 0.306 61.208 -0.746 0.205 52.597 95.600 -0.503 92.713 -2.361 0.054 87.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT232.400S 2017-04-16T02:34:06.000+02:00 -13.96352 -9.91034 -9.89538 -9.87950 -9.87495 -9.87477 -0.78848 -0.71798 -0.63326 -0.60551 -0.54251 -0.49127 -0.43686 -0.40157 -0.39270 -0.37598 -0.36375 -0.33628 -0.32761 -0.30917 -0.29915 -0.27412 -0.27074 -0.26779 -0.16552 0.06997 0.09301 0.10650 0.11629 0.12540 0.13707 0.14666 0.15249 0.16021 0.17592 0.17875 0.19151 0.19179 0.21108 0.21277 0.22451 0.24884 0.26030 0.28182 0.28674 0.30400 0.33239 0.33905 0.35278 0.35517 0.37439 0.38684 0.43210 0.46070 0.47843 0.48081 0.50515 0.52695 0.53947 0.62046 0.74129 0.81891 0.86379 0.93240 0.94820 0.96812 0.98500 1.00133 1.04666 1.05530 1.06811 1.08496 1.11441 1.14414 1.17014 1.20193 1.25988 1.29836 1.34197 1.46105 22.48648 22.59023 22.64046 22.66273 22.67864 31.47816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C H H H H H H H H H H H H H -0.573559 -0.023037 -0.344474 -0.397000 -0.709703 -0.705225 0.186364 0.177094 0.211448 0.216126 0.173562 0.217574 0.207113 0.209457 0.210152 0.207278 0.210661 0.256320 0.269850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.047388 0.163327 0.044067 -0.007312 -0.075559 -0.077135 0.00000 1.23016399e-01 1.10997144e-02 5.08635078e-01 7.18736006e+01 3.06195517e-01 6.12076948e+01 -7.46466225e-01 2.05043468e-01 5.25966918e+01 -10.5014 -0.0006 -0.0003 0.0002 5.8103 25.9454 85.9072 110.3132 178.5350 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 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 85.6651 110.0121 178.5165 210.1271 237.3373 246.3272 322.8306 373.5277 429.5753 454.6222 596.8283 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