Gaussian 09 GINC-KIMIK2031 CBGUSER 000292112 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.1880999999999 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000292112.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 000292112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 7 10 4 10 14 5 10 23 24 14 7 8 9 15 16 11 17 12 18 13 19 13 20 21 22 1.8261 1.7285 1.4 1.4073 1.4262 1.3486 1.3626 1.0288 1.0288 1.352 1.4915 1.4045 1.4045 1.1095 1.1095 1.3971 1.0892 1.3971 1.0892 1.3986 1.089 1.3986 1.089 1.0883 1.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 4 4 10 5 2 2 23 3 7 7 8 1 1 1 6 6 15 6 6 11 6 6 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 5 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 10 14 14 10 23 24 24 14 8 9 9 6 15 16 15 16 16 11 17 17 12 18 18 2 3 3 13 19 19 13 20 20 12 21 21 5 22 22 101.3489 123.9964 130.7159 105.2877 109.1962 110.3764 110.3775 108.1911 109.6927 120.1791 120.1792 119.6417 103.9228 110.6104 110.6106 113.1966 113.1961 105.4228 120.0251 120.0929 119.8819 120.0251 120.0929 119.8819 123.3181 128.5863 108.0955 120.2204 119.8105 119.969 120.2205 119.8106 119.9689 119.8669 120.0666 120.0665 107.7278 124.7536 127.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 10 7 7 10 10 14 14 4 4 14 14 4 4 10 10 10 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 4 4 4 4 10 10 10 10 14 14 14 14 5 10 10 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 15 16 2 3 23 24 23 24 1 3 1 3 5 22 5 22 14 1 2 2 22 1 15 16 1 15 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 -179.9993 58.212 -58.211 179.9906 -0.0029 -120.2158 120.2313 59.7799 -59.773 0.0019 179.9966 -179.9948 -0.0001 179.9916 0.008 -0.0121 -179.9956 -0.0205 -179.9933 0.0124 0.0201 -179.9969 90.0094 -149.938 -30.0433 -90.0281 30.0245 149.9193 179.815 -0.2975 -0.1478 179.7398 -179.8148 0.2976 0.1479 -179.7397 0.051 -179.9619 -179.8368 0.1503 -0.0512 179.9618 179.8366 -0.1503 0.0464 -179.9536 -179.9407 0.0592 -0.0463 179.9538 179.9406 -0.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5227 LenP2D= 17251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00718 0.00878 0.01296 0.01317 0.01407 0.01573 0.01624 0.01729 0.01837 0.02046 0.02073 0.02085 0.02103 0.02108 0.02114 0.02117 0.02119 0.05202 0.06027 0.06375 0.11095 0.13753 0.14345 0.16000 0.16000 0.16000 0.16001 0.16010 0.16079 0.16112 0.17239 0.22000 0.22003 0.22802 0.23317 0.23699 0.24066 0.25000 0.25152 0.25865 0.30464 0.31804 0.32654 0.32694 0.34904 0.34919 0.34927 0.34988 0.35056 0.36182 0.36803 0.38419 0.39981 0.41560 0.41625 0.42007 0.42959 0.44758 0.45121 0.45907 0.45911 0.47212 0.49750 0.53318 0.56087 RFO step: Lambda=-6.37594488D-06. 1 2 3 0.00148570 0.00000724 0.00000000 0.00000807 0.00000452 0.00000452 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.65907 3.39243 2.63761 2.65054 2.65424 2.73797 2.54868 1.92844 1.92844 2.53342 2.84533 2.68198 2.68199 2.07894 2.07894 2.66826 2.07206 2.66825 2.07206 2.67264 2.07031 2.67265 2.07031 2.07042 2.05397 1.69046 2.17893 2.26712 1.83714 1.86447 2.01653 2.01668 2.05621 1.86726 2.10462 2.10459 2.07398 1.89569 1.84490 1.84496 1.98360 1.98360 1.90073 2.10547 2.08367 2.09404 2.10548 2.08366 2.09404 2.12758 2.22968 1.92593 2.09604 2.09228 2.09486 2.09603 2.09228 2.09487 2.08935 2.09691 2.09692 1.92997 2.15466 2.19855 3.14106 1.00640 -1.00743 -3.14157 -0.00078 -1.89097 1.89160 1.24955 -1.25108 0.00015 -3.14077 -3.14058 0.00168 3.13935 0.00053 -0.00317 3.14120 -0.00223 -3.14060 0.00027 0.00335 -3.14110 1.57120 -2.66393 -0.47692 -1.57042 0.47764 2.66465 3.13787 -0.00229 -0.00370 3.13933 -3.13787 0.00229 0.00370 -3.13933 0.00202 -3.13705 -3.14102 0.00310 -0.00202 3.13705 3.14101 -0.00311 -0.00028 -3.13954 3.13879 -0.00048 0.00027 3.13954 -3.13879 0.00048 -0.00039 0.00038 0.00052 -0.00025 -0.00043 -0.00093 0.00050 -0.00002 -0.00003 0.00017 0.00062 0.00019 0.00019 -0.00006 -0.00006 0.00031 0.00010 0.00031 0.00010 0.00028 0.00009 0.00028 0.00009 0.00010 0.00014 -0.00029 0.00012 -0.00005 -0.00007 -0.00024 0.00008 0.00000 0.00010 0.00027 0.00000 0.00000 0.00000 0.00044 -0.00004 -0.00004 -0.00021 -0.00022 0.00010 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00014 -0.00023 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00010 0.00014 0.00000 0.00004 -0.00004 -0.00001 0.00003 0.00012 -0.00016 0.00018 -0.00011 -0.00001 -0.00003 -0.00005 -0.00008 0.00012 -0.00003 0.00017 0.00002 0.00014 -0.00006 -0.00003 -0.00019 -0.00004 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00046 -0.00037 0.00001 0.00026 -0.00074 0.00016 0.00006 0.00006 -0.00015 0.00039 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00004 0.00005 0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00051 -0.00016 -0.00009 0.00025 0.00061 0.00015 0.00006 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00007 0.00039 0.00039 -0.00017 -0.00018 -0.00042 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00030 0.00035 -0.00065 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00015 -0.00001 0.00016 -0.00012 -0.00018 -0.00006 0.00013 0.00029 0.00018 -0.00046 0.00082 0.00018 -0.00016 -0.00029 -0.00067 -0.00080 0.00154 -0.00039 0.00209 0.00015 0.00193 -0.00079 -0.00065 -0.00249 -0.00050 -0.00013 0.00030 -0.00056 0.00013 0.00057 -0.00029 0.00036 0.00035 0.00010 0.00009 -0.00036 -0.00035 -0.00010 -0.00009 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00231 -0.00024 -0.00027 0.00031 -0.00059 -0.00178 0.00050 -0.00042 -0.00043 0.00028 0.00098 0.00011 0.00011 -0.00001 0.00000 0.00029 0.00009 0.00029 0.00009 0.00022 0.00008 0.00022 0.00008 0.00010 0.00012 -0.00033 0.00129 -0.00056 -0.00073 -0.00109 0.00316 0.00306 0.00288 0.00116 -0.00003 -0.00003 0.00007 0.00095 0.00088 0.00088 -0.00100 -0.00100 -0.00041 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00016 -0.00072 0.00089 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00022 -0.00072 0.00094 0.00019 0.00035 0.00002 -0.00071 0.00070 0.00672 -0.00746 0.00748 -0.00670 0.00004 -0.00115 -0.00056 -0.00175 0.00098 -0.00011 0.00163 0.00053 -0.00020 -0.00004 0.00123 -0.00090 0.00022 0.00009 0.00122 -0.00103 -0.00003 0.00110 -0.00116 -0.00018 0.00006 -0.00006 0.00018 0.00018 -0.00006 0.00006 -0.00018 0.00008 0.00005 -0.00016 -0.00019 -0.00008 -0.00005 0.00016 0.00020 -0.00010 -0.00021 -0.00006 -0.00018 0.00010 0.00021 0.00006 0.00018 -0.00327 -0.00071 -0.00065 0.00032 -0.00033 -0.00252 0.00065 -0.00036 -0.00038 0.00014 0.00138 0.00011 0.00011 0.00002 0.00002 0.00034 0.00012 0.00034 0.00012 0.00027 0.00011 0.00027 0.00011 0.00013 0.00015 0.00017 0.00113 -0.00065 -0.00048 -0.00048 0.00334 0.00314 0.00289 0.00110 -0.00004 -0.00004 0.00008 0.00102 0.00128 0.00127 -0.00117 -0.00118 -0.00082 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00014 -0.00037 0.00023 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00037 -0.00072 0.00110 0.00007 0.00016 -0.00004 -0.00057 0.00099 0.00689 -0.00791 0.00829 -0.00651 -0.00012 -0.00145 -0.00123 -0.00255 0.00252 -0.00050 0.00371 0.00068 0.00173 -0.00083 0.00058 -0.00339 -0.00027 -0.00004 0.00153 -0.00159 0.00011 0.00167 -0.00145 0.00018 0.00041 0.00004 0.00027 -0.00018 -0.00041 -0.00004 -0.00027 0.00005 0.00002 -0.00019 -0.00021 -0.00004 -0.00002 0.00019 0.00021 -0.00013 -0.00018 -0.00011 -0.00015 0.00013 0.00018 0.00011 0.00016 3.65580 3.39173 2.63696 2.65086 2.65392 2.73545 2.54933 1.92807 1.92807 2.53356 2.84670 2.68209 2.68210 2.07896 2.07896 2.66860 2.07218 2.66859 2.07218 2.67291 2.07043 2.67292 2.07043 2.07055 2.05413 1.69063 2.18006 2.26647 1.83666 1.86399 2.01986 2.01982 2.05911 1.86837 2.10458 2.10455 2.07406 1.89671 1.84618 1.84623 1.98244 1.98242 1.89991 2.10547 2.08363 2.09408 2.10548 2.08362 2.09409 2.12772 2.22931 1.92616 2.09601 2.09229 2.09489 2.09600 2.09229 2.09489 2.08936 2.09691 2.09692 1.92960 2.15394 2.19965 3.14113 1.00656 -1.00748 3.14104 0.00021 -1.88407 1.88369 1.25783 -1.25759 0.00003 3.14097 3.14137 -0.00087 -3.14132 0.00002 0.00054 -3.14130 -0.00050 -3.14143 0.00086 -0.00004 -3.14137 1.57116 -2.66240 -0.47851 -1.57031 0.47931 2.66320 3.13804 -0.00188 -0.00366 3.13960 -3.13805 0.00188 0.00366 -3.13960 0.00207 -3.13702 -3.14120 0.00289 -0.00206 3.13702 3.14120 -0.00289 -0.00041 -3.13972 3.13868 -0.00063 0.00040 3.13972 -3.13868 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000930 0.000180 0.006617 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.935269e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 7 10 4 10 14 5 10 23 24 14 7 8 9 15 16 11 17 12 18 13 19 13 20 21 22 1.9363 1.7952 1.3958 1.4026 1.4046 1.4489 1.3487 1.0205 1.0205 1.3406 1.5057 1.4192 1.4192 1.1001 1.1001 1.412 1.0965 1.412 1.0965 1.4143 1.0956 1.4143 1.0956 1.0956 1.0869 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 4 4 10 5 2 2 23 3 7 7 8 1 1 1 6 6 15 6 6 11 6 6 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 5 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 10 14 14 10 23 24 24 14 8 9 9 6 15 16 15 16 16 11 17 17 12 18 18 2 3 3 13 19 19 13 20 20 12 21 21 5 22 22 96.8563 124.8435 129.8961 105.2604 106.8263 115.5385 115.5472 117.8122 106.9863 120.5858 120.584 118.8302 108.6151 105.7052 105.7082 113.6522 113.6518 108.9041 120.6348 119.3855 119.9796 120.6353 119.3849 119.9798 121.9013 127.7511 110.3476 120.0943 119.8787 120.0268 120.0939 119.879 120.0269 119.7111 120.1442 120.1446 110.5792 123.453 125.9676 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 10 7 7 10 10 14 14 4 4 14 14 4 4 10 10 10 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 4 4 4 4 10 10 10 10 14 14 14 14 5 10 10 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 15 16 2 3 23 24 23 24 1 3 1 3 5 22 5 22 14 1 2 2 22 1 15 16 1 15 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 179.9698 57.6625 -57.7217 180.001 -0.0446 -108.3444 108.3806 71.5937 -71.6813 0.0086 180.0471 180.0579 0.0963 -180.1287 0.0301 -0.1814 -180.0225 -0.1277 -179.9432 0.0156 0.192 -179.9717 90.0231 -152.6318 -27.3255 -89.9784 27.3667 152.6731 179.7866 -0.131 -0.2119 179.8704 -179.7867 0.1313 0.2118 -179.8702 0.1158 -179.7395 -179.967 0.1776 -0.1156 179.7395 179.9669 -0.178 -0.0158 -179.8824 179.8393 -0.0273 0.0157 179.8823 -179.8392 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1880999999999 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764148 0.000000 2.789685 2.242465 0.000000 3.152352 1.400013 3.586288 0.000000 3.899674 2.244116 1.348649 3.617448 0.000000 2.621032 5.303879 4.498001 5.764470 5.833154 0.000000 1.826064 4.121136 3.025871 4.849510 4.370188 1.491516 0.000000 3.401467 6.036116 5.338683 6.391635 6.642190 1.404550 2.510701 0.000000 3.401674 6.036392 5.338718 6.392039 6.642201 1.404549 2.510701 2.428348 0.000000 1.728470 1.407333 1.362640 2.478701 2.210009 4.031191 2.750332 4.836216 4.836366 0.000000 4.571075 7.273093 6.699288 7.482070 8.006739 2.426606 3.792997 1.397096 2.798307 6.126818 0.000000 4.571229 7.273322 6.699316 7.482415 8.006748 2.426605 3.792997 2.798306 1.397095 6.126936 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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0.09075 0.24629 1.17439 0.81412 0.75668 0.50462 0.90830 0.77328 0.93940 0.03854 0.21857 0.09515 1.17439 0.81412 0.75668 0.50462 0.90831 0.77326 0.93941 0.03857 0.21843 0.09526 1.17439 0.81414 0.75638 0.52018 0.92522 0.77610 0.91786 0.15755 0.23065 -0.03282 1.17440 0.81421 0.77954 0.41663 0.90622 0.80990 0.85938 0.13028 0.10328 0.24672 0.50381 0.19901 0.50381 0.19901 0.51862 0.23708 0.51862 0.23708 0.51913 0.24924 0.51913 0.24924 0.51920 0.24670 0.51227 0.21056 0.49789 0.19602 0.49789 0.19602 0.5178 -4.5915 -0.0035 4.6206 -68.4357 -94.7175 -82.4894 -21.8950 -0.0172 -0.0156 13.4451 -12.8366 -0.6085 -21.8950 -0.0172 -0.0156 31.8874 -13.2235 -0.0485 5.4934 -116.5864 -0.1210 -17.2951 1.3171 -0.0318 0.0216 -4139.5478 -540.2977 -322.9383 -320.3506 -0.2603 -145.7354 -0.0802 -0.0787 -0.0793 -910.1979 -804.3980 -142.0741 -0.1426 -0.1115 -15.6545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1880999999999 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802019 0.000000 2.829559 2.258726 0.000000 3.171414 1.395763 3.596123 0.000000 4.011968 2.256956 1.448872 3.617812 0.000000 2.806706 5.448706 4.479730 5.977711 5.922841 0.000000 1.936296 4.165513 2.977778 4.922788 4.424010 1.505681 0.000000 3.600142 6.221940 5.342985 6.660054 6.754976 1.419244 2.540864 0.000000 3.599634 6.221029 5.341869 6.659072 6.753456 1.419247 2.540844 2.443590 0.000000 1.795199 1.402606 1.348703 2.480418 2.247118 4.150038 2.793192 4.984635 4.983863 0.000000 4.796980 7.514392 6.724248 7.831772 8.144882 2.459721 3.839783 1.411982 2.823270 6.313195 0.000000 4.796595 7.513632 6.723357 7.830932 8.143616 2.459725 3.839768 2.823279 1.411976 6.312581 2.446071 0.000000 5.298463 8.087005 7.321442 8.359423 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8.496146 8.865592 3.449812 4.715475 3.918836 2.176047 7.066770 3.439927 1.095563 2.179734 9.211827 4.820933 5.569860 5.015323 2.505662 4.346906 0.000000 6.338795 9.137081 8.416600 9.347295 9.855351 3.939960 5.445636 3.441981 3.441978 7.960262 2.181033 2.181041 1.095617 10.190374 5.971666 5.971681 4.347494 4.347497 2.512721 2.512735 0.000000 4.944453 2.199392 3.301941 2.903605 2.165716 7.418451 6.007486 8.199011 8.198607 3.276935 9.548371 9.548019 10.159872 1.086916 5.879372 5.879504 7.887693 7.886933 10.233342 10.232759 11.230102 0.000000 3.745874 2.053697 4.186767 1.020485 4.110982 6.506613 5.499515 7.007730 7.305157 3.129585 8.163715 8.420661 8.809550 2.978492 5.844322 5.570598 6.703155 7.245463 8.722106 9.145921 9.774271 3.160350 0.000000 3.746435 2.053794 4.186555 1.020488 4.110115 6.506963 5.499984 7.306384 7.007055 3.129880 8.421691 8.163089 8.809734 2.979092 5.570719 5.845162 7.247465 6.701660 9.147441 8.720893 9.774412 3.161085 1.747730 0.000000 1.8729534 0.2499210 0.2401788 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5209 LenP2D= 17106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.16D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -964.898886799736 -964.882034159630 0.016852640106 -965.039600554660 -0.157566395030 -965.047431312212 -0.007830757552 -965.105882676960 -0.058451364748 -965.107768948146 -0.001886271186 -965.108113992002 -0.000345043856 -965.108145951487 -0.000031959485 -965.108147232949 -0.000001281462 -965.108150669835 -0.000003436885 -965.108150816704 -0.000000146870 -965.108150786834 0.000000029870 -965.108150992434 -0.000000205600 -965.108150996075 -0.000000003641 -965.108150996514 -0.000000000440 -965.108150996578 -0.000000000064 -965.108150996564 0.000000000014 -965.108150996586 -0.000000000023 -965.108150997 18 9.619853526521e+02 -4.091177148469e+03 1.251627121529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03728635e-01 -1.80641900e+00 -1.38854462e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005419902 -0.034646391 -0.000034868 0.001109173 0.022918544 0.000030952 -0.052624893 -0.000491819 -0.000034311 0.013095819 -0.011655356 -0.000003905 0.054799562 -0.000009801 0.000045329 -0.002581908 0.009188798 0.000008583 -0.000183811 0.031366764 0.000032215 0.002469050 0.000625246 0.004372862 0.002469250 0.000633774 -0.004370140 0.036649384 0.007382074 0.000022629 -0.005037611 -0.002193823 0.009731855 -0.005041259 -0.002172814 -0.009736379 -0.009488480 -0.003383452 -0.000004635 -0.024441338 -0.000984352 -0.000039260 -0.000101219 -0.005795841 0.001433319 -0.000100155 -0.005793836 -0.001444883 0.003024666 0.001269972 0.003578920 0.003024131 0.001279037 -0.003576540 -0.002343964 -0.000693443 0.003959677 -0.002344176 -0.000683692 -0.003961210 -0.004874803 -0.001603970 -0.000001389 0.007862271 -0.002233484 -0.000003694 -0.004961803 -0.001167386 0.005417463 -0.004957983 -0.001154748 -0.005422588 0.054799562 0.012734095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.123081121636 -965.123160547430 -0.000079425794 -965.123157422726 0.000003124703 -965.123163039862 -0.000005617136 -965.123110683031 0.000052356831 -965.123110453142 0.000000229889 -965.123110855271 -0.000000402128 -965.123110968975 -0.000000113704 -965.123110996874 -0.000000027899 -965.123110998347 -0.000000001474 -965.123110998401 -0.000000000054 -965.123110998402 -0.000000000001 -965.123110998 12 9.613753587276e+02 -4.059985082515e+03 1.236492040951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103874 -14.103031 -14.051241 -14.020142 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0.524790 0.563331 0.581921 0.585173 0.601467 0.603665 0.617485 0.623601 0.631768 0.650383 0.654041 0.684636 0.695600 0.724597 0.735606 0.756668 0.800555 0.816398 0.866308 0.881687 0.909995 0.910119 0.922851 0.926902 0.940988 0.978903 1.006612 1.025855 1.056727 1.096876 1.113375 1.120113 1.151714 1.181267 1.218802 1.288956 1.295666 1.338594 1.383295 1.467264 1.478771 5.127329 5.141937 5.223998 7.414934 22.315600 22.423286 22.464484 22.519683 22.546606 22.608653 22.658894 22.662882 22.770554 31.362031 31.415343 31.462439 31.518403 191.667487 121.096125 22.046666 22.050243 22.048442 22.047705 15.954582 15.953931 15.956210 15.955598 15.956230 15.953978 15.956630 15.955908 15.955562 18.393263 17.452938 17.461344 17.473860 1.875623 2.013289 1.542512 1.960010 2.139009 1.743529 1.607232 2.010817 1.707030 1.741243 1.433697 1.831742 1.478905 1.323813 1.740324 1.024000 1.532055 1.214819 1.370021 1.519845 1.300891 1.191031 1.383825 1.240934 1.310626 1.462577 1.577817 1.360792 1.494242 1.752058 1.899409 1.816278 1.135185 1.286174 2.134727 1.862383 1.648057 1.388438 1.852150 2.058975 1.998551 1.856691 2.322822 1.826616 1.566802 1.873737 1.719068 1.185902 1.380960 1.215919 1.191625 1.857442 1.333476 1.273561 1.386322 1.453336 1.764016 0.795790 1.216562 1.274033 1.182987 1.212728 1.354735 1.536749 1.523519 1.342622 1.730866 1.296827 1.171373 1.353527 2.577954 1.788730 2.263182 1.796967 1.848877 1.782511 1.531962 1.868150 1.709673 2.289404 1.908118 1.853088 2.148262 2.239698 2.579878 2.545806 1.873774 1.959395 2.815559 1.956322 2.190407 2.409027 2.106610 2.327019 2.057192 2.385282 2.035577 1.989752 3.172241 2.073485 1.914893 2.253209 2.322776 2.519709 2.892956 2.603676 2.302153 2.266486 2.466725 2.836720 3.142467 2.975256 2.875768 2.774110 3.051330 2.792443 2.975505 3.036864 3.062254 2.887746 2.702919 2.808039 2.600485 2.557780 3.534412 2.750457 3.629019 2.650903 3.041012 3.790625 3.903349 2.935738 13.836021 13.876833 13.880974 29.763247 57.407307 57.402509 57.400599 57.410495 57.406462 57.400918 57.385233 57.395254 57.380771 80.090829 80.060011 80.078517 80.055851 495.230876 9.613753587276D+02 PT882.100S 2018-04-10T09:56:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N N N C C C C C C C C C H H H H H H H H H H 0.365611 -0.216541 -0.077474 -0.500510 -0.081766 0.445938 -0.835846 -0.370432 -0.370476 -0.101858 -0.223047 -0.223046 -0.239640 -0.240575 0.297175 0.297171 0.244302 0.244300 0.231633 0.231635 0.234093 0.277165 0.306093 0.306094 0.00000 -9.98521 -9.96548 -9.93409 -9.92434 -9.91180 -9.91143 -9.91133 -9.91109 -9.91106 -7.70450 -5.72803 -5.72269 -5.71356 -0.99405 -0.90515 -0.78698 -0.77091 -0.75863 -0.72140 -0.67926 -0.67586 -0.61163 -0.58127 -0.55133 -0.55016 -0.52718 -0.51227 -0.50384 -0.46365 -0.42692 -0.42166 -0.41646 -0.39944 -0.39739 -0.37852 -0.36948 -0.35917 -0.33192 -0.30913 -0.30666 -0.30378 -0.27001 -0.26218 -0.25493 -0.25252 -0.23133 -0.22565 -0.20279 -0.19714 -0.05691 -0.04293 -0.03288 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10387 -14.10303 -14.05124 -14.02014 -14.01362 -9.98521 -9.96548 -9.93409 -9.92434 -9.91180 -9.91143 -9.91133 -9.91109 -9.91106 -7.70450 -5.72803 -5.72269 -5.71356 -0.99405 -0.90515 -0.78698 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-0.00323 -0.00415 0.00590 0.00163 -0.04570 0.09960 -0.00888 0.00913 0.00172 0.00094 -0.01213 -0.01595 -0.01621 -0.05046 -0.27086 0.06373 0.01335 -0.69617 -0.59288 0.36995 -0.09518 -0.54333 0.19117 0.08672 1.63660 -0.05513 -0.17940 -0.30412 0.01795 0.09202 -0.27367 -0.32638 -0.21228 0.01622 -0.20894 -0.17412 0.20144 -0.30524 0.16530 -0.09001 -0.12800 -0.03944 -0.01282 0.07721 -0.07025 -0.01417 0.15238 -0.07067 0.11390 -0.05179 0.15901 0.02751 0.15389 -0.13273 0.07805 0.16202 -0.02143 0.07319 0.06210 -0.28060 -0.34053 0.27193 -0.42751 -0.17479 0.07211 -0.35517 0.28948 -0.15815 0.35009 -0.09869 -0.65976 0.13651 0.00809 -0.52610 0.04773 0.36347 0.72097 -0.07149 -1.05689 -0.12964 -0.08992 0.02104 -0.00240 -0.02683 0.05083 0.21939 -1.19002 -0.32323 -0.03442 1.29737 0.51909 -0.16664 -0.59063 -0.05567 -0.00182 0.14184 0.01138 0.11660 -0.10536 -0.05436 0.14656 -0.04444 0.09930 0.04573 -0.00203 0.27099 -0.03629 0.01975 -0.05638 0.02049 0.02122 -0.02803 -0.00546 0.00236 0.01635 0.00263 0.00148 0.00166 -0.00273 -0.00190 -0.00110 -0.06666 0.02157 0.01201 -0.00583 -0.00593 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22727 0.97874 1.00700 1.09468 0.83910 1.78751 1.79531 1.81118 0.21246 0.21141 0.20907 0.56147 0.65943 0.86052 0.27673 0.52630 0.92438 1.15922 0.83109 0.83552 0.66465 0.98634 0.90624 1.17502 0.07111 0.11726 0.41971 1.16010 0.82995 0.90823 0.83334 0.88545 1.02435 0.90383 0.08404 0.16831 0.31146 1.15915 0.83143 0.82554 0.73319 1.28520 0.82728 0.98870 0.55522 0.15117 0.20271 1.16017 0.82994 0.92071 0.81281 0.83789 1.08945 0.86615 0.04632 0.23428 0.29805 1.17439 0.81401 0.75254 0.39893 0.88025 0.78490 0.92050 -0.15481 0.18279 -0.22464 1.17435 0.81409 0.71951 0.86765 0.85054 0.80779 0.98055 0.08169 0.13813 0.36315 1.17441 0.81405 0.75444 0.54994 0.91102 0.76580 0.92840 0.07589 0.23590 0.16536 1.17441 0.81405 0.75444 0.54996 0.91103 0.76581 0.92837 0.07591 0.23597 0.16517 1.17442 0.81420 0.77996 0.43368 0.84510 0.86824 0.84456 -0.01354 0.07004 0.24835 1.17442 0.81415 0.75639 0.51667 0.90699 0.76337 0.93291 0.03227 0.23032 0.09328 1.17442 0.81415 0.75639 0.51667 0.90698 0.76336 0.93293 0.03216 0.23023 0.09347 1.17443 0.81417 0.75650 0.53204 0.92644 0.76309 0.90994 0.15220 0.23704 -0.03072 1.17440 0.81419 0.78323 0.40317 0.92058 0.82145 0.83878 0.13063 0.09256 0.23195 0.50720 0.19417 0.50722 0.19425 0.51545 0.24545 0.51545 0.24544 0.51587 0.25585 0.51587 0.25585 0.51575 0.25378 0.50758 0.21850 0.49256 0.18388 0.49255 0.18384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N N N C C C C C C C C C H H H H H H H H H H 0.276362 -0.166148 -0.109072 -0.559587 -0.095767 0.471130 -0.797441 -0.375202 -0.375128 -0.065030 -0.220772 -0.220774 -0.235127 -0.210942 0.298630 0.298528 0.239097 0.239116 0.228280 0.228282 0.230465 0.273925 0.323562 0.323613 0.00000 1.78542095e-01 -1.87837433e+00 -2.19953908e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4538 -4.7744 -0.0006 4.7959 -67.1087 -95.2575 -82.2411 -21.4594 -0.0055 -0.0027 14.4271 -13.7218 -0.7053 -21.4594 -0.0055 -0.0027 24.6510 -13.8584 -0.0472 6.0560 -106.8572 -0.0488 -17.4978 2.1301 -0.0250 0.0498 -4309.0709 -533.5600 -326.7488 -284.6003 0.2112 -141.3180 -0.0404 0.0931 -0.0444 -972.6233 -835.0166 -142.5174 0.0070 0.0018 -17.0309 0 -965.123111 6.479E-9 3.287E-4 10.72617,-10.2018019,-0.5243681,-15.9545366,-0.0041202,-0.0019758 C01 [X(C9H10N4S1)] 0.1785421 -1.8783743 -0.00022 @ -0.000532168 0.000192814 0.000018775 -0.000123127 0.000859414 0.000226329 0.000782311 0.000814170 -0.000148524 0.000591523 -0.000534504 0.000062082 -0.001132384 -0.000209070 0.000383924 -0.000459074 0.000189538 0.000001894 0.001175058 -0.000481214 -0.000009491 0.000134583 0.000012307 0.000053239 0.000135434 0.000012469 -0.000053955 0.000717813 -0.000455093 -0.000106635 -0.000134357 -0.000029019 0.000183102 -0.000134320 -0.000029196 -0.000182715 -0.000158667 -0.000033602 -0.000000143 -0.000214910 -0.000223746 -0.000406543 -0.000155569 0.000010753 0.000022226 -0.000157975 0.000009077 -0.000021007 0.000059936 0.000028764 0.000077916 0.000060114 0.000029440 -0.000077931 -0.000041885 -0.000003352 0.000079111 -0.000041578 -0.000002978 -0.000079189 -0.000098904 -0.000031266 -0.000000230 0.000115290 -0.000147527 -0.000018784 -0.000203483 -0.000009675 0.000049172 -0.000183661 0.000031497 -0.000052622 196.1880999999999 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000292112 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.1880999999999 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2493.inp" -scrdir="/scratch/" chk=000292112-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 000292112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 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 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| 0.001173 0.000330 0.018086 0.005052 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.498955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.9945732985 168 388 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1880999999999 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802019 0.000000 2.829558 2.258726 0.000000 3.171414 1.395763 3.596122 0.000000 4.011969 2.256956 1.448872 3.617812 0.000000 2.806705 5.448705 4.479730 5.977710 5.922841 0.000000 1.936297 4.165513 2.977777 4.922788 4.424009 1.505682 0.000000 3.600142 6.221940 5.342984 6.660054 6.754976 1.419244 2.540865 0.000000 3.599634 6.221029 5.341869 6.659072 6.753455 1.419247 2.540844 2.443589 0.000000 1.795200 1.402606 1.348702 2.480418 2.247117 4.150038 2.793192 4.984635 4.983864 0.000000 4.796979 7.514391 6.724247 7.831772 8.144881 2.459721 3.839783 1.411982 2.823269 6.313195 0.000000 4.796595 7.513632 6.723356 7.830932 8.143615 2.459725 3.839768 2.823279 1.411976 6.312581 2.446071 0.000000 5.298464 8.087005 7.321442 8.359424 8.761025 2.844347 4.350026 2.448796 2.448789 6.885643 1.414301 1.414306 0.000000 3.961429 1.404566 2.243086 2.536888 1.340631 6.350293 4.926329 7.150708 7.150218 2.230956 8.507007 8.506591 9.113568 0.000000 2.472398 4.231702 2.773531 5.128525 4.164768 2.192358 1.100129 3.437964 2.728696 2.876399 4.620809 4.119903 4.895564 4.807973 0.000000 2.472441 4.232280 2.775009 5.128955 4.166467 2.192353 1.100128 2.728574 3.438065 2.877018 4.119835 4.620892 4.895577 4.808236 1.790193 0.000000 3.654202 6.009438 5.135389 6.485149 6.472016 2.178009 2.744645 1.096488 3.436978 4.828363 2.177899 3.919766 3.442045 6.868675 3.756790 2.517954 0.000000 3.653299 6.007747 5.133313 6.483343 6.469184 2.178006 2.744599 3.436974 1.096488 4.826934 3.919757 2.177895 3.442042 6.867755 2.518185 3.756938 4.342186 0.000000 5.585131 8.223630 7.479808 8.497521 8.867658 3.449808 4.715496 2.176049 3.918826 7.067743 1.095563 3.439928 2.179729 9.212510 5.569740 4.820823 2.505661 5.015313 0.000000 5.584545 8.222398 7.478385 8.496146 8.865592 3.449812 4.715475 3.918836 2.176047 7.066771 3.439927 1.095563 2.179734 9.211827 4.820933 5.569859 5.015323 2.505662 4.346906 0.000000 6.338795 9.137081 8.416600 9.347295 9.855352 3.939961 5.445637 3.441981 3.441978 7.960263 2.181033 2.181042 1.095616 10.190374 5.971666 5.971681 4.347494 4.347497 2.512722 2.512735 0.000000 4.944453 2.199392 3.301941 2.903605 2.165716 7.418450 6.007485 8.199011 8.198606 3.276934 9.548370 9.548018 10.159872 1.086915 5.879372 5.879504 7.887692 7.886933 10.233341 10.232758 11.230102 0.000000 3.745874 2.053698 4.186766 1.020485 4.110982 6.506613 5.499515 7.007731 7.305157 3.129585 8.163715 8.420661 8.809551 2.978491 5.844322 5.570598 6.703155 7.245463 8.722106 9.145921 9.774272 3.160349 0.000000 3.746435 2.053795 4.186554 1.020488 4.110115 6.506963 5.499984 7.306384 7.007054 3.129880 8.421690 8.163089 8.809734 2.979092 5.570719 5.845162 7.247465 6.701660 9.147440 8.720893 9.774413 3.161085 1.747730 0.000000 C9H10N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1880999999999 AuxInfo=1/0/N:13,11,12,8,9,7,14,6,10,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:24SNN2NN2C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;;s1s6;s6;s6;s1s2s3;s8;s9;s11s12;s2s5;s7;s7;s8;s9;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8729536 0.2499210 0.2401788 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= 5886 NPrTT= 29726 LenC2= 5209 LenP2D= 17106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.16D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -964.920115519201 -964.891086934658 0.029028584543 -965.052748725419 -0.161661790761 -965.036209623001 0.016539102418 -965.119260296253 -0.083050673252 -965.122678826183 -0.003418529930 -965.123096274381 -0.000417448198 -965.123147624003 -0.000051349622 -965.123152785156 -0.000005161152 -965.123104604604 0.000048180551 -965.123104756984 -0.000000152379 -965.123104755626 0.000000001357 -965.123104881335 -0.000000125708 -965.123104895451 -0.000000014117 -965.123104895857 -0.000000000406 -965.123104895980 -0.000000000123 -965.123104895991 -0.000000000012 -965.123104896 17 9.613753886832e+02 -4.059985160331e+03 1.236492093454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 3.60D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 1.20D+02 2.54D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 5.84D-01 1.01D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 7.98D-04 3.65D-03. 59 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 1.90D-07 5.13D-05. 14 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 1.53D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 2.14D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-15 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.300 -10.804 104.593 -0.010 -0.010 104.543 348.345 -28.737 218.049 -0.022 -0.059 204.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913S 2018-04-10T10:00:37.000+02:00 -88.10387 -14.10303 -14.05124 -14.02014 -14.01362 -9.98521 -9.96548 -9.93408 -9.92434 -9.91180 -9.91143 -9.91133 -9.91109 -9.91106 -7.70450 -5.72803 -5.72269 -5.71356 -0.99405 -0.90515 -0.78698 -0.77091 -0.75863 -0.72140 -0.67926 -0.67586 -0.61163 -0.58127 -0.55133 -0.55016 -0.52717 -0.51227 -0.50385 -0.46365 -0.42692 -0.42166 -0.41646 -0.39944 -0.39740 -0.37852 -0.36948 -0.35916 -0.33192 -0.30913 -0.30665 -0.30378 -0.27001 -0.26218 -0.25493 -0.25252 -0.23133 -0.22565 -0.20279 -0.19714 -0.05690 -0.04293 -0.03288 -0.00806 -0.00800 0.02188 0.03670 0.08590 0.09320 0.09541 0.10209 0.12239 0.12366 0.12946 0.13477 0.13558 0.15136 0.16236 0.16387 0.17173 0.19935 0.21234 0.22136 0.23909 0.25673 0.26130 0.26447 0.27635 0.28792 0.29046 0.29750 0.30092 0.31955 0.33027 0.33119 0.34528 0.35031 0.35450 0.36066 0.36641 0.36741 0.38911 0.39565 0.39657 0.40173 0.42305 0.43064 0.44115 0.44767 0.46045 0.47955 0.48534 0.49937 0.51061 0.51879 0.52479 0.56333 0.58192 0.58517 0.60146 0.60367 0.61748 0.62360 0.63177 0.65039 0.65404 0.68464 0.69559 0.72460 0.73561 0.75667 0.80055 0.81639 0.86631 0.88169 0.90999 0.91012 0.92285 0.92690 0.94099 0.97891 1.00661 1.02586 1.05673 1.09688 1.11338 1.12012 1.15171 1.18127 1.21880 1.28896 1.29567 1.33859 1.38330 1.46727 1.47877 5.12733 5.14193 5.22400 7.41493 22.31560 22.42328 22.46448 22.51968 22.54661 22.60865 22.65890 22.66288 22.77056 31.36203 31.41534 31.46244 31.51840 191.66749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N N N C C C C C C C C C H H H H H H H H H H 0.276364 -0.166149 -0.109069 -0.559601 -0.095764 0.471111 -0.797438 -0.375190 -0.375115 -0.065012 -0.220774 -0.220775 -0.235129 -0.210945 0.298626 0.298525 0.239092 0.239111 0.228281 0.228283 0.230465 0.273924 0.323565 0.323615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N N N C C C C C C C C C 0.276364 -0.166149 -0.109069 0.087579 -0.095764 0.471111 -0.200287 -0.136098 -0.136004 -0.065012 0.007507 0.007508 -0.004664 0.062979 0.00000 2.00559964e-01 1.87619185e+00 -1.05877177e-03 2.18300142e+02 -1.08040274e+01 1.04593112e+02 -9.68600061e-03 -9.55602861e-03 1.04542550e+02 -16.5672 -5.9801 -3.8553 -0.0023 -0.0019 0.0012 13.3005 25.2117 55.1005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9431 25.0267 55.0586 61.4673 125.4491 184.3148 192.1786 246.0404 254.7559 286.5228 322.3207 359.1347 401.0462 427.1961 464.6124 500.8050 554.5038 616.4412 625.3681 634.2104 656.3851 701.0653 706.6330 764.1777 776.0498 810.6857 851.2344 884.4206 886.4766 896.6847 927.0127 976.9289 990.3510 997.1093 1025.9729 1073.9122 1103.4754 1125.0500 1160.6202 1173.3498 1187.5547 1222.4358 1226.7422 1242.6341 1252.2987 1324.3751 1347.3391 1365.4388 1385.9108 1427.5799 1440.7176 1449.2246 1483.9418 1593.8523 1615.1558 1642.6127 3055.4375 3123.9428 3126.0131 3132.2782 3138.8899 3150.2718 3166.7888 3243.9817 3496.0036 3644.1952 5.2549 4.0845 5.8830 5.2736 7.1936 5.3513 4.9223 4.4541 5.3185 1.1505 2.2483 1.2789 2.7948 7.1252 4.4118 7.7261 6.0865 6.3278 3.8593 4.6219 10.5582 1.8184 4.7229 1.3875 2.1624 3.9408 1.2506 7.3638 1.5248 11.7865 1.4582 1.3925 6.2168 1.3213 2.1874 1.4861 4.5038 1.0822 1.6585 1.0523 1.1115 2.0103 1.2150 2.9176 2.3248 1.2806 10.6499 9.6080 8.8317 4.5891 2.2065 1.1191 2.3800 6.1071 6.1700 1.0960 1.0583 1.0851 1.0892 1.1079 1.0921 1.0965 1.1017 1.0999 1.0406 1.1072 0.0003 0.0015 0.0105 0.0117 0.0667 0.1071 0.1071 0.1589 0.2034 0.0557 0.1376 0.0972 0.2648 0.7661 0.5611 1.1417 1.1026 1.4167 0.8893 1.0953 2.6801 0.5266 1.3895 0.4774 0.7673 1.5259 0.5339 3.3937 0.7060 5.5836 0.7383 0.7830 3.5925 0.7740 1.3566 1.0098 3.2312 0.8071 1.3163 0.8536 0.9236 1.7699 1.0773 2.6544 2.1481 1.3234 11.3907 10.5542 9.9946 5.5103 2.6984 1.3849 3.0879 9.1407 9.4834 1.7424 5.8212 6.2391 6.2709 6.4042 6.3397 6.4115 6.5097 6.8193 7.4936 8.6629 0.0507 3.7419 2.8740 7.2920 7.1078 2.3513 2.3690 3.6843 5.1216 23.4902 0.7478 253.4332 0.0034 0.7181 6.4420 10.6255 21.9703 0.1374 11.1807 34.8679 2.2370 55.3627 7.3426 25.8461 27.0937 9.7530 0.0034 1.0175 0.2311 4.7233 2.5776 0.0038 0.4398 0.0694 6.2849 8.9629 45.8644 1.3739 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