Gaussian 09 GINC-KIMIK2032 CBGUSER 000219602 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 86.07090000000001 0 1 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30531.inp" -scrdir="/scratch/" chk=000219602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.1563 1.5632 1.536 1.5359 1.539 1.4494 1.1141 1.1141 1.0968 1.0956 1.0946 1.0968 1.0946 1.0956 1.0947 1.0947 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 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 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 109.6315 109.6331 107.8194 110.1404 109.7898 109.7901 112.8784 109.4823 109.4848 109.579 109.581 105.5753 111.7564 111.3259 111.9777 106.9341 107.2914 107.2752 111.7537 111.9773 111.3249 107.2915 106.9375 107.2762 111.9811 111.9785 110.9693 107.7187 106.9568 106.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 1 1 7 7 3 3 10 10 -1 -2 180.1978 estimate D2E/DX2|estimate D2E/DX2 180.1118 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -60.5382 61.8119 177.1073 60.485 -177.1649 -61.8695 179.974 -57.6759 57.6195 62.0665 -178.4305 -58.3425 -58.6498 60.8533 -179.0587 -179.6623 -60.1592 59.9288 -62.1478 58.259 178.3474 58.5674 178.9743 -60.9374 179.5798 -60.0134 60.075 60.5157 -60.6042 179.956 -58.8716 -179.9915 60.5687 179.9051 58.7852 -60.6546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2049 LenP2D= 7769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.20D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00251 0.00290 0.00306 0.04514 0.04708 0.04976 0.05025 0.05276 0.05378 0.05423 0.05491 0.05519 0.05550 0.05574 0.07647 0.08242 0.14123 0.14266 0.14754 0.15963 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16093 0.16395 0.23253 0.25404 0.28562 0.28879 0.29848 0.31038 0.32175 0.32313 0.34038 0.34072 0.34121 0.34175 0.34226 0.34276 0.34286 0.34297 0.36208 1.04508 RFO step: Lambda=-2.51954919D-07. 1 2 0.00056022 0.00000021 0.00000031 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.25625 2.96793 2.92893 2.92911 2.93082 2.78396 2.09333 2.09336 2.08831 2.08903 2.09083 2.08824 2.09077 2.08885 2.09098 2.09109 2.08853 1.91680 1.91621 1.87284 1.92083 1.91843 1.91817 1.98834 1.91105 1.91020 1.89052 1.89008 1.86989 1.94172 1.92412 1.94258 1.88383 1.88675 1.88269 1.94134 1.94177 1.92406 1.88687 1.88425 1.88347 1.94421 1.94393 1.92434 1.88749 1.88085 1.88060 3.13366 3.13750 -1.05661 1.06316 3.10799 1.05769 -3.10572 -1.06089 -3.14137 -1.02160 1.02323 1.06695 -3.12691 -1.03845 -1.04457 1.04475 3.13321 3.12360 -1.07026 1.01820 -1.06780 1.03693 3.12581 1.04408 -3.13437 -1.04550 -3.12394 -1.01921 1.06967 1.05950 -1.04947 -3.13633 -1.02421 -3.13319 1.06313 -3.14082 1.03339 -1.05347 -0.00040 -0.00011 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00016 -0.00009 -0.00010 -0.00010 -0.00028 0.00002 0.00002 0.00007 0.00005 0.00005 0.00007 0.00005 0.00006 0.00006 0.00006 0.00005 -0.00006 -0.00006 0.00008 0.00006 -0.00001 0.00000 0.00012 -0.00012 -0.00012 0.00028 0.00030 -0.00049 0.00015 0.00014 0.00014 -0.00021 -0.00016 -0.00009 0.00015 0.00014 0.00016 -0.00016 -0.00021 -0.00010 0.00010 0.00012 0.00008 -0.00007 -0.00012 -0.00012 0.00033 -0.00027 -0.00002 0.00033 -0.00040 -0.00002 0.00033 -0.00040 -0.00001 0.00034 -0.00039 0.00039 0.00033 0.00040 0.00047 0.00041 0.00048 0.00044 0.00037 0.00045 -0.00046 -0.00047 -0.00041 -0.00055 -0.00055 -0.00049 -0.00052 -0.00053 -0.00046 -0.00012 -0.00018 -0.00016 -0.00009 -0.00014 -0.00012 -0.00015 -0.00021 -0.00019 -0.00031 -0.00055 0.00003 0.00007 0.00018 0.00022 0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00001 -0.00005 -0.00006 -0.00003 -0.00003 -0.00005 -0.00009 -0.00005 0.00012 -0.00002 0.00003 0.00001 -0.00016 0.00012 0.00014 -0.00001 0.00003 -0.00013 0.00004 -0.00011 0.00006 0.00000 -0.00002 0.00003 0.00007 0.00004 -0.00013 -0.00002 -0.00001 0.00004 0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00073 -0.00044 0.00051 0.00048 0.00048 0.00039 0.00036 0.00036 0.00045 0.00042 0.00042 0.00043 0.00039 0.00039 0.00056 0.00052 0.00052 0.00053 0.00049 0.00050 -0.00026 -0.00021 -0.00021 -0.00042 -0.00036 -0.00037 -0.00039 -0.00033 -0.00033 0.00000 -0.00006 -0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00000 -0.00041 -0.00039 -0.00006 -0.00003 0.00008 -0.00007 0.00002 0.00003 0.00006 0.00000 0.00001 0.00006 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00015 -0.00011 0.00019 0.00004 0.00002 0.00002 -0.00005 0.00000 0.00002 0.00027 0.00033 -0.00062 0.00019 0.00003 0.00020 -0.00020 -0.00018 -0.00006 0.00021 0.00018 0.00003 -0.00018 -0.00022 -0.00006 0.00014 0.00014 0.00006 -0.00006 -0.00015 -0.00015 -0.00040 -0.00072 0.00049 0.00081 0.00008 0.00037 0.00069 -0.00004 0.00044 0.00076 0.00003 0.00082 0.00071 0.00079 0.00103 0.00092 0.00100 0.00098 0.00087 0.00094 -0.00073 -0.00068 -0.00062 -0.00096 -0.00092 -0.00085 -0.00091 -0.00086 -0.00080 -0.00013 -0.00024 -0.00019 -0.00006 -0.00018 -0.00012 -0.00013 -0.00025 -0.00019 2.25584 2.96755 2.92887 2.92908 2.93090 2.78389 2.09335 2.09338 2.08837 2.08903 2.09084 2.08830 2.09078 2.08885 2.09101 2.09112 2.08853 1.91665 1.91611 1.87303 1.92087 1.91845 1.91819 1.98829 1.91105 1.91023 1.89080 1.89041 1.86927 1.94191 1.92415 1.94278 1.88363 1.88657 1.88263 1.94156 1.94195 1.92410 1.88669 1.88403 1.88341 1.94435 1.94407 1.92440 1.88743 1.88070 1.88045 3.13327 3.13679 -1.05612 1.06397 3.10807 1.05806 -3.10503 -1.06093 -3.14093 -1.02083 1.02326 1.06778 -3.12619 -1.03766 -1.04354 1.04568 3.13421 3.12458 -1.06939 1.01914 -1.06853 1.03625 3.12519 1.04311 -3.13529 -1.04635 -3.12485 -1.02007 1.06887 1.05938 -1.04972 -3.13652 -1.02428 -3.13337 1.06301 -3.14095 1.03314 -1.05366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000048 0.002433 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.298517e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.194 1.5706 1.5499 1.55 1.5509 1.4732 1.1077 1.1078 1.1051 1.1055 1.1064 1.105 1.1064 1.1054 1.1065 1.1066 1.1052 -DE/DX = -0.0004|-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 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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 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 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 109.8247 109.791 107.3057 110.0553 109.9181 109.9032 113.9235 109.495 109.4466 108.3191 108.2938 107.1368 111.2524 110.2438 111.3019 107.9354 108.103 107.8702 111.2307 111.2551 110.2406 108.1097 107.9597 107.915 111.395 111.3792 110.2566 108.1452 107.7646 107.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 1 7 3 10 -1 179.5456 -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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 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 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -60.5393 60.9147 178.0749 60.6013 -177.9446 -60.7845 -179.9874 -58.5333 58.6268 61.132 -179.1585 -59.4985 -59.8496 59.8599 179.5199 178.9691 -61.3213 58.3386 -61.1806 59.4118 179.0955 59.8212 -179.5864 -59.9027 -178.9887 -58.3963 61.2875 60.7051 -60.1303 -179.6987 -58.6831 -179.5185 60.9131 -179.9556 59.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.07090000000001 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.523289 0.000000 2.605715 1.563181 0.000000 3.744605 1.535958 2.532985 0.000000 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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 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 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 1.16034 0.82968 0.94562 0.72164 1.03548 0.87807 0.83879 0.16463 0.20744 0.21053 1.17440 0.81411 0.73119 0.45330 0.83563 0.85287 0.87167 0.00376 -0.01827 -0.01903 1.17426 0.81416 0.72663 0.65088 0.84146 0.90771 0.94234 0.05514 0.13521 0.21099 1.17422 0.81427 0.72494 0.69906 0.93329 0.92232 0.86895 0.23466 0.22159 0.13020 1.17422 0.81427 0.72496 0.69905 0.93327 0.89002 0.90127 0.23442 0.16605 0.18594 1.17423 0.81425 0.72591 0.69666 0.88462 0.91141 0.92409 0.16190 0.20528 0.22508 1.17460 0.81370 0.78387 0.31128 0.92866 0.82257 0.79121 0.14035 0.20059 0.21419 0.50268 0.25154 0.50267 0.25150 0.51325 0.24216 0.51402 0.26796 0.51536 0.27091 0.51324 0.24217 0.51537 0.27088 0.51403 0.26800 0.51538 0.26862 0.51537 0.26863 0.51349 0.26069 -3.8532 -1.3311 -0.4208 4.0983 -55.4068 -42.3156 -43.1024 -2.3416 -0.7848 0.2457 -8.4652 4.6260 3.8392 -2.3416 -0.7848 0.2457 -18.0472 -4.7175 -4.1156 6.1951 -3.6235 -1.6013 6.6579 -3.1460 0.5933 -0.1740 -808.7588 -229.1730 -225.2808 -24.8687 -8.8776 -3.4340 -2.5170 0.3207 1.0630 -154.3576 -155.9733 -74.7733 0.4022 -2.0767 0.6063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.598217 0.000000 2.667137 1.570562 0.000000 3.824069 1.549922 2.553437 0.000000 3.824580 1.550019 2.552989 2.540181 0.000000 5.002333 1.550922 2.514198 2.538790 2.538639 0.000000 1.193956 2.552164 1.473207 3.043612 3.043596 3.860994 0.000000 3.195154 2.203399 1.107741 2.795838 3.512561 2.726965 2.103161 0.000000 3.195016 2.202782 1.107757 3.512507 2.793432 2.727016 2.102848 1.782515 0.000000 3.191533 2.205712 2.817859 1.105084 2.799079 3.512085 2.729406 3.175526 3.836061 0.000000 4.787282 2.193179 3.521336 1.105467 2.783950 2.793901 4.060661 3.804952 4.364478 1.787640 0.000000 4.201755 2.207348 2.805761 1.106421 3.514495 2.786104 3.396689 2.592449 3.811182 1.790313 1.787981 0.000000 3.192114 2.205499 2.817350 2.798531 1.105050 3.511788 2.729314 3.836260 3.173083 2.603018 3.143787 3.821864 0.000000 4.201277 2.206819 2.803750 3.514087 1.106389 2.785631 3.395302 3.809031 2.588058 3.821853 3.802024 4.380048 1.790336 0.000000 4.787950 2.193151 3.520898 2.784237 1.105371 2.793331 4.060772 4.364765 3.802461 3.144839 2.570379 3.802182 1.787810 1.788386 0.000000 5.310731 2.209468 2.768206 2.790603 3.514272 1.106500 4.154362 2.515336 3.087451 3.808972 3.148065 2.580235 4.379806 3.810871 3.811031 0.000000 5.307772 2.209314 2.763121 3.514271 2.794384 1.106559 4.150640 3.079265 2.509723 4.379885 3.813716 3.809266 3.811622 2.584039 3.153676 1.792049 0.000000 5.791607 2.194026 3.492352 2.790866 2.786075 1.105204 4.717479 3.751720 3.748927 3.811978 2.590078 3.137604 3.808148 3.130547 2.584417 1.786632 1.786520 0.000000 4.2296740 1.6590884 1.6440140 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2049 LenP2D= 7755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.366502544890 -289.411484330058 -0.044981785168 -289.516078270586 -0.104593940527 -289.075568660309 0.440509610276 -289.508453284536 -0.432884624227 -289.564208383783 -0.055755099247 -289.564295052722 -0.000086668939 -289.564322310783 -0.000027258061 -289.564326906933 -0.000004596150 -289.564395948400 -0.000069041467 -289.564396079469 -0.000000131070 -289.564396075351 0.000000004118 -289.564396081363 -0.000000006012 -289.564396083368 -0.000000002004 -289.564396083432 -0.000000000064 -289.564396083429 0.000000000003 -289.564396083 16 2.882653463107e+02 -1.267454652206e+03 3.917490478851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10127401. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51595201e+00 -5.23681312e-01 -1.65561491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.074700093 0.037191262 0.011648578 -0.001629643 -0.001951933 -0.000602494 -0.012138668 -0.011825313 -0.003623012 0.001734318 0.002728402 0.002908405 0.001711580 0.004032104 -0.000905417 -0.001945797 0.000254423 0.000111464 -0.060362174 -0.034028394 -0.010651839 0.001295703 0.003856702 -0.000746175 0.001269556 0.002816132 0.002782464 0.005273113 0.002703419 -0.000016037 -0.005854203 0.003578236 -0.000334918 -0.000535785 -0.006874944 0.004019239 0.005254448 0.002158485 0.001571550 -0.000449489 -0.003527529 -0.007165048 -0.005863423 0.002781787 0.002223324 0.000677954 -0.006204970 0.005025722 0.000717989 -0.002350360 -0.007633545 -0.003855572 0.004662491 0.001387740 0.074700093 0.015430330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -289.568575203150 -289.568789376074 -0.000214172924 -289.568792452251 -0.000003076176 -289.568793108480 -0.000000656230 -289.568852509131 -0.000059400651 -289.568852629988 -0.000000120857 -289.568852551776 0.000000078212 -289.568852649224 -0.000000097448 -289.568852651262 -0.000000002038 -289.568852651393 -0.000000000131 -289.568852651395 -0.000000000001 -289.568852651 11 2.879098398666e+02 -1.260520280651e+03 3.885030715599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10126523. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -14.010631 -9.946765 -9.943174 -9.937306 -9.896801 -9.890735 -9.890723 -0.834164 -0.765817 -0.672952 -0.628623 -0.625230 -0.507666 -0.458171 -0.428981 -0.421346 -0.384472 -0.381204 -0.347017 -0.338850 -0.328227 -0.321130 -0.303654 -0.299593 -0.292767 -0.283569 -0.278740 -0.013240 -0.005223 0.060464 0.097591 0.105853 0.106883 0.120675 0.129632 0.139096 0.143890 0.145265 0.154996 0.157839 0.172919 0.191575 0.211382 0.218831 0.231857 0.245377 0.265285 0.270795 0.280761 0.294923 0.315242 0.336282 0.346788 0.354978 0.376785 0.381198 0.409240 0.409975 0.460940 0.468061 0.473827 0.510438 0.518375 0.563743 0.657963 0.671952 0.701642 0.804482 0.854954 0.940560 0.945978 0.948695 0.996032 1.035468 1.068433 1.083679 1.103601 1.138830 1.139637 1.151636 1.241092 1.257083 1.269454 1.318207 1.356258 22.426055 22.552561 22.629303 22.629419 22.637332 22.650410 31.492686 22.047873 15.949467 15.956756 15.961841 15.956580 15.955898 15.957132 2.195395 1.386297 1.474175 1.331322 1.330835 1.418140 1.263789 0.951055 0.970815 1.047810 0.981866 1.087392 1.053573 1.055697 1.279577 1.572063 1.280528 1.623831 1.421151 1.444061 1.742910 1.726423 1.182817 1.102130 1.111454 1.328841 1.161667 1.107659 0.947531 1.175504 1.129185 1.012475 1.142732 0.818022 1.074302 1.311384 1.630398 1.519127 1.430764 1.169030 1.346919 1.240825 1.125191 1.807079 1.418594 2.068821 1.991295 0.988313 1.524543 1.295996 2.978090 1.911392 1.661548 1.698807 1.884191 1.968229 2.131374 1.844605 2.136559 1.967208 3.613862 3.670538 3.134788 3.146858 3.191595 3.146389 2.655443 2.908644 2.674320 2.567719 2.635515 2.564264 2.634353 3.018350 2.611602 2.594235 2.970479 3.672363 57.416347 57.413416 57.398249 57.396392 57.396097 57.367420 80.060722 2.879098398666D+02 PT353S 2017-11-27T21:21:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H 0.007781 0.300371 -0.458780 -0.723495 -0.723475 -0.723438 -0.181018 0.245779 0.245827 0.244593 0.218017 0.213731 0.244582 0.213751 0.217973 0.215995 0.215990 0.225816 0.00000 -9.89073 -9.89072 -0.83416 -0.76582 -0.67295 -0.62862 -0.62523 -0.50767 -0.45817 -0.42898 -0.42135 -0.38447 -0.38120 -0.34702 -0.33885 -0.32823 -0.32113 -0.30365 -0.29959 -0.29277 -0.28357 -0.27874 -0.01324 -0.00522 0.06046 0.09759 0.10585 0.10688 0.12068 0.12963 0.13910 0.14389 0.14527 0.15500 0.15784 0.17292 0.19157 0.21138 0.21883 0.23186 0.24538 0.26529 0.27080 0.28076 0.29492 0.31524 0.33628 0.34679 0.35498 0.37678 0.38120 0.40924 0.40997 0.46094 0.46806 0.47383 0.51044 0.51838 0.56374 0.65796 0.67195 0.70164 0.80448 0.85495 0.94056 0.94598 0.94870 0.99603 1.03547 1.06843 1.08368 1.10360 1.13883 1.13964 1.15164 1.24109 1.25708 1.26945 1.31821 1.35626 22.42606 22.55256 22.62930 22.62942 22.63733 22.65041 31.49269 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 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 -14.01063 -9.94677 -9.94317 -9.93731 -9.89680 -9.89073 -9.89072 -0.83416 -0.76582 -0.67295 -0.62862 -0.62523 -0.50767 -0.45817 -0.42898 -0.42135 -0.38447 -0.38120 -0.34702 -0.33885 -0.32823 -0.32113 -0.30365 -0.29959 -0.29277 -0.28357 -0.27874 -0.01324 -0.00522 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-0.49914 -0.55940 0.51195 0.14140 -0.04522 0.06771 0.07894 -0.10363 -0.00474 0.04800 -0.00619 0.00001 -0.00031 -0.00008 -0.00020 -0.00029 0.00000 -0.00016 0.00219 0.03423 -0.04873 0.10162 0.00003 -0.09183 0.05070 -0.00014 -0.04521 0.04253 -0.00059 -0.24888 -0.00012 -0.00117 0.06560 -0.02779 0.00055 -0.03148 0.00013 -0.07542 0.02083 -0.00008 -0.03251 -0.00418 -0.00025 0.04740 -0.04286 -0.04322 -0.10172 -0.00226 -0.05296 -0.00041 -0.03125 0.00323 0.00052 0.00025 0.07359 0.00136 0.05399 0.01405 -0.00047 -0.10680 0.00052 -0.07687 -0.01082 0.00274 0.11962 0.00067 -0.01827 0.00015 0.00936 0.04980 -0.00036 0.02038 -0.10743 -0.00186 -0.00112 -0.00161 0.14178 0.07028 -0.12191 0.21865 -0.16309 -0.24640 -0.00211 -0.16925 0.01484 0.64509 -0.67194 -0.00343 -0.77539 0.01707 -0.00786 0.30549 0.69797 0.00335 -0.23135 -0.12734 0.02213 -0.00354 -0.00224 0.00851 -0.00125 0.00323 -0.00109 0.00000 0.00231 0.00049 -0.00048 0.00327 -0.00002 -0.00097 0.00077 -0.00148 -0.01390 0.01743 0.00001 -0.03381 0.00018 0.00027 -0.03477 0.04177 -0.00017 -0.17881 -0.00032 -0.00075 0.06959 -0.00613 0.00035 -0.03373 -0.00014 -0.06941 -0.00817 -0.00176 -0.67140 -0.21594 -0.00449 0.27406 -0.24851 -0.58491 -0.97973 -0.00913 -0.02000 -0.00202 -0.57912 0.74452 0.01560 0.00295 1.19420 0.01899 1.38600 0.32779 -0.00933 -0.52881 0.00168 0.24689 0.06335 0.01974 0.86891 0.00742 -0.94137 0.00816 0.48270 0.65370 -0.00434 0.86349 -0.48522 -0.01244 -0.02104 -0.00917 0.90569 0.02646 0.24987 -0.52906 0.95815 1.00731 0.01308 -0.25268 -0.02311 -1.72044 1.17245 0.00060 1.70663 -0.03831 0.01612 -0.28290 -0.71869 0.00575 -0.03401 -0.07525 -0.08910 -0.04317 0.03697 -0.13772 -0.03451 0.04393 0.00205 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 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 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 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 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 1.16043 0.82963 0.95223 0.74708 1.01624 0.86373 0.83193 0.17399 0.22104 0.22537 1.17444 0.81411 0.73014 0.46909 0.82881 0.84723 0.86599 0.00989 -0.00825 -0.01010 1.17428 0.81416 0.72881 0.64971 0.82915 0.90684 0.94473 0.05264 0.13751 0.20480 1.17426 0.81429 0.72384 0.70685 0.92790 0.91575 0.86142 0.23177 0.21671 0.13043 1.17426 0.81429 0.72388 0.70674 0.92792 0.88309 0.89406 0.23170 0.16344 0.18348 1.17427 0.81427 0.72457 0.70463 0.87876 0.90469 0.91724 0.16062 0.20169 0.22249 1.17468 0.81375 0.78840 0.34036 0.91550 0.80458 0.77402 0.12981 0.20442 0.22241 0.50511 0.24835 0.50512 0.24852 0.50974 0.24928 0.51025 0.27657 0.51075 0.28103 0.50975 0.24930 0.51077 0.28110 0.51029 0.27656 0.51072 0.27762 0.51072 0.27783 0.50992 0.26783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H -0.021673 0.278654 -0.442627 -0.703217 -0.702856 -0.703228 -0.167927 0.246533 0.246365 0.240984 0.213176 0.208223 0.240943 0.208127 0.213150 0.211660 0.211458 0.222253 0.00000 -1.55169865e+00 -5.13339650e-01 -1.63460673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9440 -1.3048 -0.4155 4.1750 -55.9624 -42.5232 -43.3529 -2.2307 -0.7596 0.2616 -8.6829 4.7563 3.9266 -2.2307 -0.7596 0.2616 -21.1530 -4.4662 -4.3565 5.7734 -2.9107 -1.4218 6.1581 -3.3230 0.8279 -0.1407 -840.7220 -233.6367 -229.3573 -23.7558 -8.6986 -2.0684 -2.4879 0.9811 0.8703 -158.8909 -160.7879 -76.2507 0.4528 -2.2336 1.3935 0 -289.5688527 7.693E-9 8.554E-5 -6.4555106,3.536193,2.9193176,-1.6584346,-0.5647731,0.1945212 C01 [X(C6H11N1)] -1.5516986 -0.5133396 -0.1634607 @ -0.000367404 -0.000143973 -0.000061283 0.000058930 -0.000053581 -0.000015062 -0.000026258 0.000175333 0.000038962 -0.000002104 -0.000046941 -0.000073165 -0.000000643 -0.000081703 0.000019149 0.000016312 0.000024455 0.000008294 0.000369458 0.000147761 0.000090296 -0.000015661 -0.000028612 -0.000034850 -0.000022557 -0.000054759 0.000020690 0.000011426 0.000029050 0.000028554 -0.000005606 0.000014269 0.000003416 0.000011237 0.000007869 0.000028588 0.000012047 0.000036359 -0.000017793 0.000013278 0.000008993 -0.000022416 -0.000004224 0.000011802 -0.000007576 -0.000017279 -0.000021675 0.000014542 -0.000015873 -0.000015146 -0.000016972 -0.000015081 -0.000009503 -0.000003373 86.07090000000001 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000219602 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2521.inp" -scrdir="/scratch/" chk=000219602-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 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 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 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 (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| 0.000371 0.000090 0.006264 0.002290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.158568e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 294.5385204554 92 212 92 27 27 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.598218 0.000000 2.667136 1.570563 0.000000 3.824069 1.549921 2.553437 0.000000 3.824581 1.550019 2.552989 2.540180 0.000000 5.002332 1.550922 2.514198 2.538789 2.538639 0.000000 1.193956 2.552164 1.473206 3.043613 3.043596 3.860994 0.000000 3.195154 2.203399 1.107741 2.795838 3.512561 2.726965 2.103161 0.000000 3.195016 2.202783 1.107757 3.512507 2.793432 2.727016 2.102848 1.782515 0.000000 3.191533 2.205711 2.817858 1.105084 2.799078 3.512084 2.729406 3.175526 3.836060 0.000000 4.787282 2.193179 3.521336 1.105467 2.783950 2.793901 4.060662 3.804953 4.364478 1.787640 0.000000 4.201756 2.207348 2.805761 1.106421 3.514495 2.786104 3.396690 2.592450 3.811182 1.790313 1.787981 0.000000 3.192114 2.205498 2.817350 2.798531 1.105050 3.511788 2.729315 3.836260 3.173082 2.603018 3.143787 3.821864 0.000000 4.201277 2.206819 2.803751 3.514088 1.106389 2.785631 3.395303 3.809031 2.588058 3.821853 3.802024 4.380048 1.790336 0.000000 4.787950 2.193151 3.520899 2.784237 1.105371 2.793331 4.060772 4.364765 3.802461 3.144839 2.570379 3.802182 1.787810 1.788387 0.000000 5.310730 2.209468 2.768207 2.790602 3.514271 1.106500 4.154362 2.515335 3.087451 3.808972 3.148065 2.580235 4.379806 3.810872 3.811031 0.000000 5.307772 2.209314 2.763121 3.514271 2.794384 1.106559 4.150640 3.079266 2.509723 4.379885 3.813715 3.809266 3.811621 2.584039 3.153676 1.792050 0.000000 5.791607 2.194027 3.492352 2.790867 2.786075 1.105204 4.717479 3.751720 3.748927 3.811978 2.590078 3.137604 3.808148 3.130547 2.584417 1.786632 1.786519 0.000000 C6H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,5,6,3,7,2,1/E:(1,2,3)/CRV:5.2,7.1/rA:18N1CCCCCC2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 4.2296745 1.6590883 1.6440139 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= 2080 NPrTT= 10333 LenC2= 2049 LenP2D= 7755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.380820890583 -289.414773297530 -0.033952406947 -289.501318594614 -0.086545297084 -289.098457298864 0.402861295751 -289.524894227393 -0.426436928530 -289.568312452164 -0.043418224771 -289.568896986335 -0.000584534170 -289.568954778433 -0.000057792098 -289.568962278690 -0.000007500257 -289.568851861999 0.000110416692 -289.568851978836 -0.000000116838 -289.568851954165 0.000000024671 -289.568851983009 -0.000000028844 -289.568851985774 -0.000000002765 -289.568851985802 -0.000000000028 -289.568851985804 -0.000000000002 -289.568851986 16 2.879098197382e+02 -1.260520211573e+03 3.885030193936e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10126679. IVT= 45238 IEndB= 45238 NGot= 939524096 MDV= 930326078 LenX= 930326078 LenY= 930317173 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10124806. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.08D-15 1.75D-09 XBig12= 9.24D+01 5.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.08D-15 1.75D-09 XBig12= 9.25D+01 3.39D+00. 54 vectors produced by pass 2 Test12= 3.08D-15 1.75D-09 XBig12= 5.58D-01 1.02D-01. 54 vectors produced by pass 3 Test12= 3.08D-15 1.75D-09 XBig12= 1.60D-04 1.74D-03. 21 vectors produced by pass 4 Test12= 3.08D-15 1.75D-09 XBig12= 1.82D-08 3.46D-05. 2 vectors produced by pass 5 Test12= 3.08D-15 1.75D-09 XBig12= 5.39D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.473 -5.305 61.607 -0.033 0.012 59.254 137.631 -19.624 100.916 -0.115 0.058 90.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.400S 2017-11-27T21:23:06.000+01:00 -14.01064 -9.94677 -9.94317 -9.93731 -9.89680 -9.89074 -9.89072 -0.83417 -0.76582 -0.67296 -0.62862 -0.62523 -0.50767 -0.45818 -0.42898 -0.42135 -0.38448 -0.38120 -0.34701 -0.33885 -0.32823 -0.32113 -0.30365 -0.29959 -0.29277 -0.28357 -0.27874 -0.01324 -0.00523 0.06046 0.09759 0.10585 0.10688 0.12067 0.12963 0.13909 0.14388 0.14526 0.15500 0.15784 0.17291 0.19158 0.21138 0.21883 0.23186 0.24537 0.26528 0.27079 0.28076 0.29492 0.31525 0.33628 0.34679 0.35498 0.37679 0.38120 0.40923 0.40997 0.46094 0.46807 0.47381 0.51043 0.51837 0.56373 0.65793 0.67194 0.70162 0.80449 0.85495 0.94056 0.94598 0.94870 0.99601 1.03547 1.06844 1.08368 1.10360 1.13883 1.13964 1.15164 1.24109 1.25710 1.26946 1.31820 1.35627 22.42605 22.55256 22.62930 22.62942 22.63733 22.65041 31.49267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H -0.021648 0.278599 -0.442778 -0.703174 -0.702839 -0.703088 -0.167931 0.246573 0.246389 0.240966 0.213179 0.208211 0.240925 0.208126 0.213183 0.211629 0.211444 0.222234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.021648 0.278599 0.050184 -0.040818 -0.040604 -0.057782 -0.167931 0.00000 1.55513054e+00 -5.28172434e-01 -3.39597272e-03 8.04734287e+01 -5.30474409e+00 6.16067241e+01 -3.30871915e-02 1.21292372e-02 5.92536923e+01 -9.1417 -0.0008 -0.0008 -0.0003 2.9315 13.7062 82.6298 141.0360 189.7769 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 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 82.5247 141.0358 189.7292 250.6398 256.7790 298.4666 311.6909 378.3443 380.8722 394.1426 394.4581 541.8602 736.2382 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