Gaussian 09 GINC-KIMIK2034 CBGUSER 000143566 EM64L-G09RevD.01 19-Jul-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 116.0803 0 1 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18503.inp" -scrdir="/scratch/" chk=000143566.chk nprocshared=4 mem=7GB #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 000143566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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 R19 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 2 5 8 9 8 9 9 18 19 6 10 11 7 12 13 14 15 16 17 1.3321 1.4591 1.3489 1.3348 1.3127 1.3655 1.3581 1.015 1.015 1.527 1.0961 1.0962 1.5199 1.0966 1.0966 1.0947 1.0944 1.0947 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 8 9 9 18 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 1 1 3 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 8 8 9 9 18 19 19 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 3 17 17 3 4 4 120.244 112.5155 127.2404 100.253 102.3899 122.1977 122.1945 115.6078 112.0966 107.053 107.2978 110.9809 111.3116 107.8751 111.3552 110.0127 110.0059 109.3405 109.2952 106.7159 110.9852 110.2764 110.9839 108.0892 108.3206 108.0803 109.0476 124.3895 126.5628 115.7939 125.7194 118.4867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 2 2 2 8 8 8 2 2 5 5 1 1 9 9 8 8 18 18 19 19 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 5 5 5 5 5 5 8 8 8 8 9 9 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 6 10 11 6 10 11 3 17 3 17 3 4 1 17 2 4 2 3 2 3 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 -179.9971 -0.0053 89.9949 -148.0843 -32.5028 -89.9956 31.9252 147.5067 0.024 -179.9077 -179.9849 0.0833 -0.0151 179.9955 -0.03 179.8999 0.0292 -179.9806 -0.0132 179.9978 179.9844 -0.0046 -179.531 59.0792 -58.2031 60.8213 -60.5685 -177.8509 -59.3425 179.2678 61.9854 -60.2352 -179.986 60.275 61.5455 -58.2053 -177.9443 178.0234 58.2725 -61.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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= 2775 NPrTT= 14080 LenC2= 2647 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00409 0.00473 0.00785 0.02231 0.02244 0.02328 0.02415 0.03719 0.03982 0.04227 0.04571 0.04926 0.05432 0.05546 0.05620 0.08145 0.09518 0.12075 0.12798 0.13647 0.15981 0.16000 0.16008 0.16109 0.16302 0.21755 0.22009 0.22497 0.24508 0.25120 0.29417 0.31307 0.32538 0.34067 0.34082 0.34132 0.34159 0.34273 0.34301 0.34447 0.35908 0.36782 0.44917 0.45213 0.45727 0.47324 0.51021 0.54300 0.55907 0.67044 RFO step: Lambda=-1.14864754D-07. 1 2 0.00059975 0.00000028 0.00000347 0.00000347 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37 D38 D39 D40 2.66853 2.77268 2.59538 2.59323 2.56244 2.64441 2.60310 1.91632 1.91660 2.91974 2.09007 2.08981 2.91568 2.09201 2.08823 2.09119 2.08701 2.09062 2.05434 2.08734 1.91972 2.27555 1.76999 1.79465 2.09912 2.07275 2.11114 1.96945 1.87444 1.88989 1.92971 1.91442 1.88336 1.94627 1.90627 1.88911 1.92442 1.92881 1.86685 1.94649 1.93422 1.94074 1.87903 1.88165 1.87888 1.93320 2.16214 2.18784 2.00721 2.14990 2.12607 -3.11230 -0.00342 1.16368 -2.98846 -0.95885 -1.93756 0.19348 2.22309 0.00353 3.14103 3.10779 -0.03790 0.00233 -3.13748 -0.00192 -3.13934 -0.00037 3.13947 0.00967 -3.13002 3.13087 -0.00882 -3.10570 1.04616 -0.98046 1.07783 -1.05350 -3.08012 -0.99711 -3.12843 1.12813 -1.06007 3.12997 1.04082 1.06076 -1.03239 -3.12153 3.12103 1.02788 -1.06127 0.00013 -0.00002 -0.00006 0.00003 0.00000 -0.00010 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00006 0.00009 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00013 -0.00023 0.00002 0.00000 -0.00012 0.00005 -0.00001 -0.00001 0.00008 -0.00002 -0.00002 -0.00009 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00019 -0.00007 0.00021 -0.00007 -0.00004 -0.00026 -0.00006 0.00032 -0.00006 0.00013 -0.00003 0.00000 -0.00008 0.00005 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00012 -0.00002 -0.00010 0.00006 -0.00007 0.00001 0.00020 0.00003 -0.00090 -0.00085 -0.00075 -0.00067 -0.00062 -0.00051 0.00009 0.00017 -0.00014 -0.00006 -0.00014 0.00006 -0.00017 -0.00024 0.00020 0.00000 -0.00011 0.00011 -0.00011 0.00011 0.00022 0.00022 0.00019 0.00010 0.00009 0.00006 0.00009 0.00008 0.00005 0.00020 0.00020 0.00017 0.00017 0.00017 0.00015 0.00026 0.00026 0.00024 0.00018 0.00003 -0.00001 0.00006 0.00001 -0.00014 -0.00006 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00009 -0.00013 0.00024 -0.00004 -0.00007 0.00018 0.00015 -0.00032 0.00008 -0.00026 0.00002 0.00010 0.00007 -0.00002 0.00006 0.00002 0.00001 0.00001 -0.00007 -0.00003 0.00009 -0.00002 0.00001 -0.00007 -0.00001 0.00001 0.00013 0.00005 -0.00018 0.00010 -0.00005 -0.00006 -0.00059 0.00017 0.00031 0.00031 0.00016 -0.00061 -0.00061 -0.00076 -0.00016 -0.00016 0.00069 0.00069 -0.00012 0.00023 0.00008 0.00008 0.00003 -0.00032 -0.00032 0.00006 0.00005 0.00042 0.00012 0.00006 0.00007 0.00032 0.00026 0.00028 0.00024 0.00018 0.00020 0.00034 0.00039 0.00039 0.00041 0.00046 0.00046 0.00034 0.00038 0.00038 0.00045 -0.00010 -0.00024 0.00008 0.00001 -0.00026 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00005 -0.00008 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00026 -0.00019 0.00047 -0.00012 -0.00011 -0.00007 0.00009 -0.00001 0.00003 -0.00013 -0.00002 0.00010 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00006 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00025 0.00003 -0.00028 0.00016 -0.00011 -0.00004 -0.00038 0.00019 -0.00059 -0.00054 -0.00059 -0.00128 -0.00123 -0.00127 -0.00007 0.00000 0.00056 0.00063 -0.00026 0.00029 -0.00009 -0.00016 0.00023 -0.00032 -0.00043 0.00016 -0.00006 0.00053 0.00034 0.00027 0.00026 0.00042 0.00035 0.00034 0.00033 0.00027 0.00025 0.00054 0.00058 0.00056 0.00058 0.00063 0.00060 0.00060 0.00064 0.00062 2.66898 2.77258 2.59513 2.59331 2.56245 2.64415 2.60309 1.91632 1.91659 2.91982 2.09009 2.08977 2.91560 2.09199 2.08823 2.09118 2.08701 2.09061 2.05432 2.08708 1.91954 2.27602 1.76987 1.79455 2.09904 2.07283 2.11113 1.96948 1.87432 1.88987 1.92980 1.91441 1.88338 1.94628 1.90627 1.88909 1.92447 1.92875 1.86687 1.94652 1.93422 1.94074 1.87898 1.88165 1.87890 1.93345 2.16216 2.18756 2.00736 2.14979 2.12603 -3.11268 -0.00322 1.16309 -2.98900 -0.95943 -1.93884 0.19225 2.22182 0.00346 3.14103 3.10835 -0.03727 0.00207 -3.13718 -0.00200 -3.13950 -0.00014 3.13915 0.00925 -3.12985 3.13081 -0.00829 -3.10536 1.04643 -0.98020 1.07825 -1.05315 -3.07978 -0.99677 -3.12817 1.12838 -1.05953 3.13055 1.04138 1.06134 -1.03176 -3.12093 3.12163 1.02852 -1.06065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000026 0.001765 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404018e-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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 2 5 8 9 8 9 9 18 19 6 10 11 7 12 13 14 15 16 17 1.4121 1.4672 1.3734 1.3723 1.356 1.3994 1.3775 1.0141 1.0142 1.5451 1.106 1.1059 1.5429 1.107 1.105 1.1066 1.1044 1.1063 1.0871 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 8 9 9 18 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 1 1 3 2 2 3 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 8 8 9 9 18 19 19 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 3 17 17 3 4 4 119.5957 109.992 130.3795 101.4129 102.826 120.2704 118.7595 120.9595 112.8414 107.3976 108.2824 110.5641 109.6882 107.9084 111.5133 109.2211 108.2378 110.2611 110.5129 106.9629 111.5256 110.8228 111.1962 107.6605 107.8104 107.6516 110.7641 123.8812 125.3542 115.0046 123.1803 121.815 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 8 2 2 2 8 8 8 2 2 5 5 1 1 9 9 8 8 18 18 19 19 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 5 5 5 5 5 5 8 8 8 8 9 9 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 6 10 11 6 10 11 3 17 3 17 3 4 1 17 2 4 2 3 2 3 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 -178.3219 -0.1957 66.6739 -171.2263 -54.938 -111.0143 11.0856 127.3739 0.2022 179.9675 178.0632 -2.1715 0.1336 -179.7642 -0.1097 -179.8708 -0.0212 179.8781 0.5543 -179.3367 179.3856 -0.5054 -177.9436 59.9403 -56.1764 61.7552 -60.3609 -176.4776 -57.13 -179.2461 64.6372 -60.7374 179.334 59.6348 60.7771 -59.1515 -178.8507 178.8217 58.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0803 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.332144 0.000000 2.167580 2.287436 0.000000 3.378952 2.396417 2.340570 0.000000 1.459115 2.421095 3.584524 4.737024 0.000000 2.477322 3.261957 4.384996 5.472441 1.527029 0.000000 3.817347 4.592175 5.826656 6.900074 2.516356 1.519854 0.000000 1.348885 2.229415 1.312698 3.375877 2.516076 3.358020 4.713514 0.000000 2.046743 1.334755 1.365510 1.358148 3.454949 4.261020 5.694466 2.087345 0.000000 2.066046 3.237273 3.890159 5.397687 1.096122 2.175302 2.784605 2.661719 4.068118 0.000000 2.069258 2.533830 4.185530 4.899199 1.096194 2.179495 2.777989 3.303257 3.757470 1.772215 0.000000 2.732426 3.678983 4.235768 5.632693 2.163443 1.096596 2.148585 3.183766 4.400859 2.517702 3.082570 0.000000 2.725664 3.070976 4.493332 5.145551 2.163370 1.096613 2.148018 3.722683 4.103423 3.079367 2.531589 1.759786 0.000000 4.135116 5.115962 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-0.52240 -0.53092 0.23080 0.59128 -0.15487 0.01619 0.42086 -0.11986 -0.13032 -0.30582 -0.26194 -0.26016 0.13517 -0.47722 -0.18435 -0.04984 -0.00210 0.03617 -0.00906 0.17016 -0.17655 -0.05535 -1.04614 0.19105 -0.86087 0.23358 -0.96919 -1.13882 1.34306 0.29451 -1.56051 -0.04518 -0.21618 0.24372 -0.16084 -0.41517 -0.13610 -0.04289 -0.05519 -0.20805 0.07854 -0.26836 0.36935 -0.61130 -0.15012 0.53394 -0.01659 0.02342 -0.02430 -0.01188 -0.00262 -0.02506 -0.00345 -0.00794 -0.00655 -0.00011 -0.00012 0.00022 0.00009 0.00000 -0.00012 0.00004 -0.00003 -0.00004 0.00516 0.06442 0.07445 -0.06104 -0.04122 -0.03420 0.09271 -0.06123 0.01160 0.07868 -0.18552 -0.10714 0.00180 0.08882 0.08775 -0.02857 0.01703 0.02136 -0.00203 -0.00522 0.00122 -0.00170 0.00087 0.00484 0.00007 0.00054 0.00375 -0.10478 -0.02198 -0.07180 0.01989 0.03172 -0.07385 0.04011 0.04763 -0.01700 -0.00949 -0.00095 -0.01358 -0.00411 -0.02731 -0.02492 -0.00172 -0.01675 -0.05515 -0.00099 -0.09205 -0.13089 0.00787 0.00061 -0.01042 0.02272 0.03766 0.01074 -0.06894 -0.02066 -0.09583 -0.08674 0.06726 -0.12901 -0.15533 -0.05452 0.01443 0.03425 0.00492 -0.02062 -0.01071 -0.00804 0.00418 -0.01418 0.10978 -0.14139 -0.22460 -0.21010 0.34972 -0.10733 0.72969 0.24014 -0.48165 0.47401 -0.18811 0.52826 -0.03779 0.16168 -0.15374 -0.05470 -0.06085 0.04033 -0.44484 0.34611 0.22315 -0.40158 0.00421 -0.00228 0.00290 0.00284 0.00089 0.00604 -0.01361 -0.00463 0.00676 0.00018 0.00035 0.00009 -0.00029 -0.00054 0.00135 0.00021 -0.00007 0.00013 -0.00422 0.01542 -0.00630 -0.01234 -0.00372 -0.00016 0.03727 -0.02126 0.00369 0.04004 -0.10026 -0.07144 0.00328 0.06221 0.05536 -0.02045 0.01357 0.02021 0.00017 -0.00725 0.00404 0.01266 0.00138 0.04393 -0.00070 0.00989 0.02876 -0.83647 -0.18629 -0.81398 0.22428 0.43165 -0.96777 0.71981 0.77736 -0.32296 -0.09124 -0.37208 0.37953 0.20862 -0.22922 0.37148 0.30413 -0.78771 -0.31233 -0.25197 -0.53463 -0.58275 0.08724 0.38952 -0.03918 -0.03182 0.00543 -0.02756 -0.19198 -0.50001 -0.21117 -0.53537 -0.03286 -0.25493 -0.22092 -0.09981 0.16587 -0.02694 0.03683 -0.32442 0.22152 0.16306 0.73393 -0.10929 0.82460 -0.89490 0.92551 1.04702 -1.18687 -0.03141 -1.58961 -0.55366 0.35886 -0.06857 -0.05798 0.01961 -0.10779 0.15391 -0.26492 -0.10211 -0.11996 -0.21474 0.36744 -0.67426 -0.26533 0.28462 -0.02290 0.04021 -0.04606 -0.00015 0.00664 -0.01359 -0.00386 0.00205 -0.00560 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.15919 0.83099 0.84677 0.62459 1.00554 0.96308 1.13278 0.07055 0.03386 0.38327 1.15981 0.83023 0.89401 0.78109 0.89255 1.02648 0.99350 0.01100 0.19044 0.30063 1.15970 0.83040 0.88662 0.70762 1.05316 0.97896 0.92986 0.18112 0.08437 0.31028 1.15897 0.83148 0.81599 0.69181 0.97250 0.98798 1.22099 0.20115 0.18983 0.53596 1.17429 0.81423 0.74026 0.61065 0.76500 0.97268 0.91937 0.02182 0.19355 0.12702 1.17425 0.81429 0.72936 0.58105 0.86733 0.93652 0.87838 0.04372 0.20779 0.12330 1.17420 0.81438 0.72588 0.67103 0.87711 0.92582 0.92489 0.12672 0.21825 0.21836 1.17426 0.81432 0.77705 0.39258 0.87586 0.91384 0.84733 0.12948 0.11007 0.20284 1.17429 0.81433 0.78950 0.19162 0.87440 0.86813 0.85896 0.04698 0.16537 0.20059 0.51797 0.27566 0.51386 0.24728 0.51779 0.27063 0.51558 0.25093 0.51521 0.27486 0.51437 0.25904 0.51461 0.26886 0.51493 0.21868 0.49356 0.19177 0.48980 0.18222 -1.8602 0.2874 0.2018 1.8931 -45.4352 -53.1825 -55.5038 7.8746 -1.1561 -1.4993 5.9386 -1.8086 -4.1300 7.8746 -1.1561 -1.4993 57.1479 -1.4986 2.4131 7.1944 25.5773 -5.4996 1.2038 -0.6502 1.3206 -2.2414 -1488.2911 -238.9531 -123.3708 72.7364 -21.9505 33.1731 -1.1826 3.4816 1.6363 -303.9467 -301.1316 -67.4884 -8.1654 -0.6746 -4.9319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.412126 0.000000 2.246203 2.337681 0.000000 3.496240 2.418617 2.426544 0.000000 1.467237 2.488661 3.681815 4.837835 0.000000 2.509978 3.129314 4.559810 5.407461 1.545061 0.000000 3.866900 4.529254 6.014236 6.875634 2.552690 1.542912 0.000000 1.373414 2.281777 1.355984 3.478751 2.578766 3.596243 4.939973 0.000000 2.155031 1.372279 1.399360 1.377501 3.559193 4.267301 5.743027 2.153918 0.000000 2.084826 3.377865 3.996818 5.577844 1.106020 2.193398 2.823606 2.695370 4.226857 0.000000 2.096134 2.727075 4.257404 5.085547 1.105882 2.182083 2.773041 3.292735 3.924232 1.788427 0.000000 2.766021 3.490520 4.452364 5.518853 2.176917 1.107044 2.188408 3.509162 4.372231 2.524930 3.092166 0.000000 2.720995 2.799299 4.617566 4.946396 2.162638 1.105043 2.190117 3.928102 4.007212 3.088537 2.524435 1.777775 0.000000 4.205601 5.131073 6.290020 7.482860 2.829710 2.204111 1.106608 5.077785 6.248485 2.650687 3.142958 2.556186 3.117532 0.000000 4.692244 5.209408 6.738180 7.444843 3.515631 2.193568 1.104399 5.744387 6.400984 3.835244 3.788147 2.534142 2.535330 1.784885 0.000000 4.173264 4.682867 6.406230 7.066214 2.815807 2.199734 1.106311 5.375104 5.994654 3.192798 2.580081 3.113856 2.554060 1.788134 1.784544 0.000000 2.175489 3.321671 2.174034 4.498141 2.938132 3.965029 5.133675 1.087111 3.215189 2.621528 3.727828 3.741371 4.536704 5.036558 5.963155 5.653713 0.000000 3.959077 2.653760 3.340910 1.014071 5.140418 5.570667 6.967269 4.232407 2.081859 6.009721 5.245734 5.799993 4.934335 7.691661 7.469615 7.055475 5.296957 0.000000 4.209576 3.316309 2.620435 1.014219 5.625703 6.244509 7.742224 3.887947 2.066524 6.258504 5.938116 6.249532 5.852311 8.286709 8.316150 7.987146 4.794045 1.764980 0.000000 4.4293493 0.8164802 0.7256958 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= 108 108 108 108 108 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 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= 2775 NPrTT= 14080 LenC2= 2648 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -414.775830421460 -414.799851817273 -0.024021395812 -414.926859765929 -0.127007948657 -414.929147406130 -0.002287640201 -414.963032114798 -0.033884708668 -414.965383838747 -0.002351723949 -414.965578310663 -0.000194471916 -414.965588583649 -0.000010272986 -414.965590350668 -0.000001767019 -414.965654036447 -0.000063685779 -414.965654098858 -0.000000062411 -414.965654103567 -0.000000004709 -414.965654117749 -0.000000014183 -414.965654118640 -0.000000000891 -414.965654118699 -0.000000000058 -414.965654118710 -0.000000000011 -414.965654118706 0.000000000004 -414.965654119 17 4.138549666988e+02 -1.864713140476e+03 5.870569445656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19651225. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31864643e-01 1.13061664e-01 7.93752973e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.068049276 -0.028194002 0.015766519 0.012553037 0.048108417 0.003433984 0.036360511 -0.017820879 -0.011395842 0.025097713 0.026833552 -0.001867372 0.003879922 -0.000783194 -0.000948021 -0.000828266 0.001848275 -0.001675414 -0.004253508 0.000525875 -0.000750153 -0.026661225 -0.027984953 0.001928961 0.045859256 0.008383784 -0.010033416 -0.004878369 -0.004969167 0.002587938 -0.001559735 0.004010345 0.002362872 0.002580399 -0.005471209 -0.003879852 0.004557552 0.004631386 -0.001749734 -0.004011174 -0.005565174 0.003682891 -0.005207701 0.001122836 -0.004150966 -0.002344191 0.005204914 0.004625094 -0.002218749 -0.003256732 0.000423350 -0.005521707 0.000658779 0.001416678 -0.005354493 -0.007282853 0.000222482 0.068049276 0.016523189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -414.980407868517 -414.980436637101 -0.000028768584 -414.980436693986 -0.000000056886 -414.980436883171 -0.000000189185 -414.980436931091 -0.000000047919 -414.980436934173 -0.000000003083 -414.980436934355 -0.000000000182 -414.980436934365 -0.000000000010 -414.980436934366 -0.000000000002 -414.980436934 9 4.130756498320e+02 -1.846107909663e+03 5.783088841719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649835. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -14.069147 -14.005750 -14.001980 -13.983649 -9.975081 -9.955812 -9.945860 -9.901203 -9.891993 -0.977215 -0.846043 -0.803921 -0.754895 -0.704538 -0.634475 -0.559403 -0.553869 -0.531990 -0.481434 -0.466503 -0.434890 -0.413661 -0.405433 -0.386016 -0.367796 -0.351472 -0.333114 -0.314730 -0.297667 -0.278799 -0.261794 -0.235520 -0.211194 -0.172336 -0.023029 0.039303 0.064606 0.080845 0.085725 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0.03882 -0.10549 -0.61499 -0.27633 -0.23711 -0.26230 -0.12620 0.02835 0.22043 -0.03095 -0.04833 0.05368 -0.07483 0.21615 -0.08111 -0.52980 -0.95561 0.94591 -0.56937 0.84327 1.10485 -1.18407 0.17715 -1.63937 -0.39547 0.39265 0.09342 -0.01028 0.00813 -0.09808 -0.05811 -0.36585 0.11920 -0.21139 -0.21300 0.21309 -0.55740 -0.55368 0.12123 -0.02445 -0.05176 -0.03059 -0.00054 0.00529 -0.01123 -0.01332 -0.00487 -0.01058 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.83097 0.84536 0.66476 0.98759 0.93555 1.12223 0.09352 0.05566 0.39287 1.16001 0.83010 0.90115 0.82057 0.88467 0.97646 0.97658 0.05108 0.20161 0.31825 1.15983 0.83033 0.89097 0.74644 1.04121 0.95229 0.91568 0.21582 0.08993 0.31422 1.15899 0.83149 0.81518 0.70586 0.97093 0.97853 1.22225 0.20510 0.17887 0.54209 1.17433 0.81426 0.73925 0.62121 0.75223 0.96023 0.92398 0.02380 0.17783 0.14087 1.17429 0.81432 0.72743 0.60007 0.85921 0.92967 0.87057 0.05171 0.19536 0.12448 1.17425 0.81441 0.72421 0.68526 0.86725 0.91810 0.91901 0.13078 0.21833 0.22326 1.17437 0.81436 0.77965 0.39856 0.84472 0.91197 0.83087 0.11407 0.10182 0.21391 1.17440 0.81440 0.78961 0.21608 0.85802 0.85583 0.83455 0.05316 0.13718 0.19954 0.51317 0.28335 0.51118 0.25930 0.51285 0.28144 0.51099 0.24913 0.51060 0.28176 0.51024 0.26382 0.51003 0.27679 0.51160 0.22333 0.49088 0.18676 0.48946 0.18199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C H H H H H H H H H H -0.087823 -0.120474 -0.156714 -0.609288 -0.328001 -0.347113 -0.674848 -0.184298 0.067239 0.203480 0.229522 0.205706 0.239880 0.207642 0.225941 0.213173 0.265069 0.322363 0.328543 0.00000 -7.30955272e-01 1.28051762e-01 5.30978052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8579 0.3255 0.1350 1.8910 -46.3516 -52.2155 -55.5769 8.6054 -2.4990 -2.1306 5.0297 -0.8341 -4.1956 8.6054 -2.4990 -2.1306 48.0170 2.5105 1.1478 7.0339 28.4016 -9.0370 1.3615 0.9285 0.5102 -3.0696 -1526.1270 -260.4180 -128.2377 90.4974 -30.6417 52.8058 12.8461 6.2938 28.7333 -318.1010 -304.8110 -72.8667 -5.2877 -5.8294 -0.0218 0 -414.9804369 6.991E-9 5.473E-5 3.7394721,-0.6201428,-3.1193294,6.3979204,-1.8579157,-1.5840166 C01 [X(C5H10N4)] -0.7309553 0.1280518 0.0530978 @ -0.000122432 -0.000263297 0.000034640 0.000058067 0.000152823 -0.000009225 0.000034725 0.000062295 0.000012213 -0.000056173 -0.000048949 0.000038032 0.000001671 0.000069609 0.000003463 -0.000014567 -0.000008395 0.000001585 0.000023769 0.000005931 0.000004785 -0.000001465 0.000141111 -0.000001830 0.000001126 -0.000120479 -0.000046212 0.000019372 -0.000014415 0.000011739 0.000010130 -0.000011684 -0.000011832 -0.000001916 0.000002269 0.000001190 -0.000007606 0.000006580 -0.000001796 -0.000002938 0.000002684 0.000002762 -0.000003498 -0.000009923 -0.000003755 0.000000565 -0.000000520 -0.000002904 0.000020934 0.000002827 -0.000004031 0.000024537 0.000005445 -0.000014956 0.000015699 0.000026088 -0.000013867 116.0803 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000143566 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0803 0 1 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12119.inp" -scrdir="/scratch/" chk=000143566-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 000143566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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| 0.000283 0.000061 0.012670 0.004121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.484162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 439.7429392441 110 256 110 34 34 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 0 116.0803 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.412126 0.000000 2.246203 2.337681 0.000000 3.496239 2.418616 2.426543 0.000000 1.467237 2.488661 3.681815 4.837835 0.000000 2.509978 3.129313 4.559810 5.407461 1.545061 0.000000 3.866901 4.529254 6.014236 6.875633 2.552689 1.542912 0.000000 1.373414 2.281777 1.355985 3.478751 2.578766 3.596243 4.939973 0.000000 2.155031 1.372279 1.399359 1.377500 3.559193 4.267301 5.743027 2.153918 0.000000 2.084827 3.377866 3.996819 5.577844 1.106020 2.193398 2.823606 2.695370 4.226858 0.000000 2.096134 2.727076 4.257404 5.085546 1.105881 2.182082 2.773041 3.292735 3.924232 1.788427 0.000000 2.766021 3.490521 4.452363 5.518853 2.176917 1.107045 2.188408 3.509162 4.372231 2.524930 3.092166 0.000000 2.720996 2.799299 4.617566 4.946396 2.162639 1.105043 2.190116 3.928103 4.007213 3.088538 2.524435 1.777775 0.000000 4.205602 5.131074 6.290020 7.482860 2.829711 2.204112 1.106608 5.077786 6.248486 2.650687 3.142958 2.556186 3.117532 0.000000 4.692244 5.209409 6.738181 7.444843 3.515631 2.193568 1.104399 5.744387 6.400984 3.835245 3.788146 2.534142 2.535330 1.784884 0.000000 4.173264 4.682867 6.406230 7.066213 2.815807 2.199734 1.106311 5.375103 5.994654 3.192798 2.580080 3.113856 2.554059 1.788135 1.784543 0.000000 2.175489 3.321671 2.174035 4.498140 2.938131 3.965029 5.133674 1.087111 3.215189 2.621528 3.727828 3.741370 4.536704 5.036558 5.963154 5.653713 0.000000 3.959077 2.653760 3.340909 1.014071 5.140418 5.570667 6.967269 4.232407 2.081859 6.009722 5.245735 5.799993 4.934336 7.691662 7.469615 7.055475 5.296957 0.000000 4.209575 3.316308 2.620434 1.014219 5.625702 6.244508 7.742224 3.887947 2.066523 6.258504 5.938115 6.249531 5.852311 8.286709 8.316150 7.987145 4.794045 1.764980 0.000000 C5H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,6,5,8,9,4,3,2,1/CRV:4.3,5.3,7.2,8.2/rA:19NN2N2NCCCC3C3HHHHHHHHHH/rB:s1;;;s1;s5;s6;s1s3;s2s3s4;s5;s5;s6;s6;s7;s7;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 4.4293496 0.8164803 0.7256958 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= 2775 NPrTT= 14080 LenC2= 2648 LenP2D= 9542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -414.801840543621 -414.810809524237 -0.008968980616 -414.936635267997 -0.125825743760 -414.937896678022 -0.001261410025 -414.976804687694 -0.038908009672 -414.979976415328 -0.003171727634 -414.980405184257 -0.000428768929 -414.980425048605 -0.000019864348 -414.980428476053 -0.000003427448 -414.980440190523 -0.000011714470 -414.980440244852 -0.000000054328 -414.980440255588 -0.000000010736 -414.980440267081 -0.000000011494 -414.980440270083 -0.000000003002 -414.980440270329 -0.000000000246 -414.980440270338 -0.000000000010 -414.980440270349 -0.000000000011 -414.980440270 17 4.130756357321e+02 -1.846107816341e+03 5.783088010940e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19650019. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19644812. 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= 6105 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= 4.31D-15 1.67D-09 XBig12= 1.51D+02 6.89D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 8.10D+01 2.18D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 2.13D-01 5.98D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 7.91D-05 1.15D-03. 31 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 5.17D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 6.55D-13 7.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.983 5.332 78.550 5.756 -3.393 52.396 173.848 4.011 148.222 18.880 -13.780 84.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.100S 2017-07-19T09:43:35.000+02:00 -14.06915 -14.00576 -14.00198 -13.98365 -9.97508 -9.95581 -9.94586 -9.90120 -9.89199 -0.97722 -0.84604 -0.80392 -0.75490 -0.70454 -0.63448 -0.55940 -0.55387 -0.53199 -0.48143 -0.46650 -0.43489 -0.41366 -0.40544 -0.38602 -0.36780 -0.35147 -0.33311 -0.31473 -0.29767 -0.27880 -0.26180 -0.23552 -0.21120 -0.17234 -0.02303 0.03930 0.06460 0.08084 0.08573 0.10626 0.11208 0.11572 0.12214 0.13986 0.15456 0.17017 0.17294 0.18501 0.19101 0.19652 0.21430 0.22759 0.24508 0.25340 0.26156 0.27051 0.28794 0.30209 0.31478 0.33007 0.34064 0.34765 0.36496 0.37515 0.39862 0.40699 0.41862 0.44200 0.45682 0.48107 0.50932 0.51598 0.54871 0.58734 0.61720 0.62653 0.64151 0.68812 0.70765 0.75570 0.78286 0.81444 0.85070 0.87623 0.89227 0.93992 0.95876 0.99235 1.02011 1.03462 1.07847 1.08113 1.10154 1.13067 1.16813 1.18743 1.29334 1.34492 1.40144 1.43894 1.44237 22.41356 22.45923 22.49619 22.59434 22.64696 31.42522 31.47136 31.51589 31.51800 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 N N N C C C C C H H H H H H H H H H -0.087774 -0.120489 -0.156718 -0.609264 -0.328062 -0.347135 -0.674824 -0.184249 0.067193 0.203491 0.229530 0.205706 0.239890 0.207638 0.225936 0.213171 0.265054 0.322362 0.328545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N C C C C C -0.087774 -0.120489 -0.156718 0.041642 0.104959 0.098460 -0.028079 0.080805 0.067193 0.00000 7.31687025e-01 -1.09399238e-01 7.85017055e-02 1.07982896e+02 5.33224903e+00 7.85502986e+01 5.75619214e+00 -3.39288946e+00 5.23961049e+01 -9.0449 -4.4355 -0.0001 0.0007 0.0007 0.4918 48.1461 77.3835 87.0402 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 48.1128 77.3751 87.0362 220.0850 244.8048 281.6978 302.3167 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