Gaussian 09 GINC-KIMIK2021 CBGUSER 000239967 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.13379999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26038.inp" -scrdir="/scratch/" chk=000239967.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 000239967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 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 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 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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 5 6 15 6 13 13 14 13 23 24 7 8 9 10 16 11 17 14 18 12 19 12 20 21 22 1.4327 1.3966 1.0234 1.3717 1.3857 1.3902 1.3568 1.3835 1.0084 1.0093 1.4131 1.4041 1.4255 1.3944 1.0867 1.3965 1.0926 1.3958 1.0811 1.3989 1.0897 1.3979 1.0901 1.087 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 13 13 23 1 1 7 1 1 2 5 5 10 5 5 11 6 6 14 7 7 12 8 8 12 10 10 11 2 2 3 3 3 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 15 15 13 14 23 24 24 7 8 8 2 9 9 10 16 16 11 17 17 14 18 18 12 19 19 12 20 20 11 21 21 3 4 4 9 22 22 128.3166 115.6133 115.8794 116.344 115.9525 119.2026 118.8766 117.564 116.1726 123.5297 120.2551 120.2063 118.3822 121.4083 119.4408 120.8921 119.6658 119.2716 120.8727 119.8553 117.6782 121.6617 120.66 120.5447 119.5595 119.8956 120.8502 119.298 119.8516 119.6364 120.1503 120.2133 125.4481 116.996 117.5245 123.1432 115.6498 121.2063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 5 5 15 15 13 13 6 6 14 14 13 13 23 23 24 24 1 1 8 8 1 1 7 7 1 1 2 2 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 7 8 7 8 2 9 2 9 1 9 3 4 2 4 9 22 2 3 2 3 10 16 10 16 11 17 11 17 14 18 14 18 12 19 12 19 12 20 12 20 3 22 3 22 11 21 11 21 10 21 10 21 159.7672 -22.6041 -14.9629 162.6658 -0.5002 -179.8611 174.2181 -5.1428 179.9462 -0.7125 1.8602 -176.042 -1.8958 175.9964 0.788 -179.5114 -13.231 168.696 -169.245 12.682 177.9322 -2.4936 0.2205 179.7948 -177.9331 2.307 -0.3968 179.8433 179.1183 -1.0017 -0.2346 179.6454 0.0414 179.9038 -179.5382 0.3243 0.3164 -179.8546 -179.9212 -0.0923 0.193 -179.4914 -179.6883 0.6273 -0.123 179.8688 -179.985 0.0067 -0.0581 179.9502 -179.8861 0.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 5460 NPrTT= 28290 LenC2= 5024 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00439 0.00881 0.01496 0.01746 0.01786 0.01858 0.01902 0.01921 0.01970 0.01984 0.02029 0.02067 0.02110 0.02113 0.02122 0.02131 0.02136 0.02142 0.02171 0.02260 0.05012 0.15516 0.15990 0.15998 0.16000 0.16000 0.16001 0.16002 0.16008 0.16026 0.16078 0.21995 0.22005 0.22442 0.23152 0.23597 0.24572 0.24985 0.25018 0.25871 0.33861 0.34308 0.34813 0.34895 0.35163 0.35233 0.35960 0.37962 0.40075 0.40936 0.41507 0.43676 0.43977 0.44201 0.44928 0.45439 0.45898 0.46130 0.46278 0.46352 0.47196 0.48601 0.49209 0.52946 0.54109 0.61533 RFO step: Lambda=-2.59630112D-07. 1 2 3 0.00186478 0.00000310 0.00000000 0.00000177 0.00000077 0.00000077 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 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 2.68367 2.63095 1.93151 2.57875 2.59819 2.59940 2.58459 2.59869 1.91946 1.92033 2.69209 2.68605 2.70909 2.66113 2.07584 2.66766 2.06010 2.65195 2.06695 2.67363 2.07060 2.67127 2.07150 2.06931 2.07034 2.30054 1.99483 1.98781 2.03426 2.00221 2.08881 2.07133 2.12303 2.03487 2.16641 2.08191 2.10074 2.06675 2.11569 2.10405 2.09051 2.08862 2.08414 2.07191 2.12714 2.04032 2.12779 2.11507 2.09997 2.08512 2.09809 2.11903 2.07426 2.08989 2.07728 2.10127 2.10464 2.21527 2.03378 2.03414 2.15862 2.01814 2.10643 3.13362 -0.00902 -0.00448 3.13606 0.00210 -3.13854 3.14022 -0.00043 -3.14106 -0.00044 -0.00071 3.14048 0.00111 -3.14008 -0.00038 3.14145 0.00409 -3.13787 3.13962 -0.00234 3.14095 -0.00066 0.00035 -3.14125 -3.14076 0.00085 -0.00025 3.14137 -3.14150 0.00034 0.00105 -3.14030 -0.00031 3.14155 3.14130 -0.00003 0.00009 -3.14147 -3.14152 0.00010 -0.00062 3.14072 3.14073 -0.00111 0.00015 -3.14159 3.14147 -0.00027 -0.00004 -3.14149 3.14153 0.00008 -0.00010 -0.00005 0.00002 0.00000 -0.00006 -0.00003 0.00011 0.00005 0.00001 0.00001 0.00004 0.00009 0.00005 0.00001 0.00006 0.00005 -0.00001 0.00002 0.00003 0.00008 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00010 -0.00005 -0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00005 0.00005 -0.00008 -0.00012 0.00006 -0.00002 0.00015 0.00012 0.00006 -0.00003 0.00000 0.00018 0.00008 0.00024 -0.00006 0.00015 0.00014 0.00018 0.00008 0.00017 0.00005 0.00010 -0.00002 0.00008 -0.00014 0.00006 -0.00002 -0.00003 0.00007 0.00016 -0.00023 -0.00009 0.00004 0.00005 -0.00012 0.00007 0.00005 0.00001 -0.00003 0.00002 0.00001 0.00021 -0.00022 -0.00010 0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00008 -0.00007 -0.00001 0.00002 0.00011 -0.00013 -0.00032 -0.00047 -0.00049 -0.00064 -0.00089 -0.00060 -0.00073 -0.00043 0.00031 0.00000 0.00037 0.00034 -0.00037 -0.00033 -0.00002 -0.00003 -0.00213 -0.00216 0.00226 0.00224 -0.00031 -0.00022 -0.00017 -0.00008 0.00033 0.00061 0.00017 0.00045 -0.00062 -0.00060 -0.00033 -0.00030 0.00006 0.00012 -0.00004 0.00003 -0.00006 -0.00005 -0.00035 -0.00034 0.00034 0.00035 0.00031 0.00032 0.00005 -0.00012 -0.00001 -0.00019 -0.00005 0.00012 -0.00006 0.00011 -0.00031 -0.00015 0.00008 -0.00003 -0.00005 -0.00001 0.00011 0.00005 -0.00008 -0.00007 0.00006 0.00013 0.00011 -0.00011 0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00009 0.00002 0.00000 -0.00001 0.00030 -0.00013 -0.00016 0.00010 0.00000 -0.00012 -0.00022 0.00035 0.00009 0.00007 -0.00016 0.00005 -0.00001 -0.00004 0.00015 -0.00014 -0.00001 0.00000 -0.00025 0.00025 -0.00003 0.00007 -0.00004 -0.00004 -0.00003 0.00007 0.00008 -0.00011 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00005 0.00000 0.00001 0.00005 -0.00006 0.00338 0.00372 0.00124 0.00158 -0.00126 -0.00315 0.00087 -0.00102 -0.00095 0.00099 -0.00012 0.00063 -0.00063 -0.00138 0.00054 0.00025 -0.00190 -0.00123 0.00027 0.00094 0.00020 0.00022 -0.00012 -0.00010 -0.00028 -0.00026 0.00007 0.00009 0.00085 0.00059 -0.00105 -0.00131 0.00016 -0.00011 0.00014 -0.00013 -0.00007 -0.00012 -0.00009 -0.00014 0.00024 0.00055 0.00050 0.00081 -0.00016 0.00008 0.00012 0.00036 0.00011 -0.00012 0.00016 -0.00007 -0.00019 -0.00014 0.00003 0.00001 -0.00014 -0.00013 0.00017 0.00003 0.00007 0.00005 0.00013 0.00010 0.00010 0.00006 0.00018 0.00024 -0.00004 0.00014 0.00013 0.00023 0.00005 0.00008 0.00007 0.00009 -0.00004 0.00038 -0.00027 -0.00010 0.00008 -0.00002 -0.00004 -0.00006 0.00011 0.00000 0.00010 -0.00011 -0.00007 0.00006 0.00001 0.00016 -0.00017 0.00001 0.00001 -0.00004 0.00003 -0.00013 0.00010 0.00003 -0.00006 0.00000 0.00006 0.00005 -0.00012 0.00008 -0.00005 -0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00004 0.00016 -0.00020 0.00306 0.00325 0.00076 0.00095 -0.00215 -0.00375 0.00015 -0.00145 -0.00065 0.00099 0.00025 0.00097 -0.00100 -0.00172 0.00053 0.00022 -0.00404 -0.00339 0.00253 0.00317 -0.00011 0.00000 -0.00029 -0.00018 0.00005 0.00035 0.00025 0.00054 0.00023 0.00000 -0.00138 -0.00161 0.00022 0.00001 0.00011 -0.00010 -0.00014 -0.00017 -0.00044 -0.00048 0.00058 0.00091 0.00081 0.00113 -0.00010 -0.00004 0.00011 0.00017 0.00006 0.00000 0.00010 0.00004 2.68349 2.63081 1.93155 2.57876 2.59806 2.59927 2.58475 2.59872 1.91953 1.92039 2.69222 2.68615 2.70919 2.66119 2.07602 2.66790 2.06006 2.65209 2.06708 2.67386 2.07065 2.67135 2.07157 2.06940 2.07030 2.30092 1.99455 1.98771 2.03434 2.00218 2.08877 2.07127 2.12315 2.03487 2.16652 2.08180 2.10067 2.06681 2.11570 2.10420 2.09035 2.08863 2.08415 2.07187 2.12717 2.04019 2.12789 2.11510 2.09991 2.08512 2.09816 2.11908 2.07414 2.08996 2.07723 2.10126 2.10470 2.21530 2.03376 2.03412 2.15865 2.01829 2.10624 3.13669 -0.00577 -0.00373 3.13701 -0.00005 3.14089 3.14036 -0.00188 3.14148 0.00055 -0.00046 3.14144 0.00011 3.14139 0.00015 -3.14151 0.00006 -3.14126 -3.14103 0.00084 3.14084 -0.00066 0.00006 -3.14143 -3.14071 0.00120 0.00000 -3.14128 -3.14127 0.00033 -0.00034 3.14127 -0.00009 3.14156 3.14141 -0.00013 -0.00004 3.14154 3.14122 -0.00038 -0.00004 -3.14156 3.14154 0.00002 0.00004 3.14155 3.14158 -0.00010 0.00002 -3.14148 -3.14156 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000030 0.007774 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.306995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 5 6 15 6 13 13 14 13 23 24 7 8 9 10 16 11 17 14 18 12 19 12 20 21 22 1.4201 1.3922 1.0221 1.3646 1.3749 1.3755 1.3677 1.3752 1.0157 1.0162 1.4246 1.4214 1.4336 1.4082 1.0985 1.4117 1.0902 1.4034 1.0938 1.4148 1.0957 1.4136 1.0962 1.095 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 6 6 13 13 13 23 1 1 7 1 1 2 5 5 10 5 5 11 6 6 14 7 7 12 8 8 12 10 10 11 2 2 3 3 3 9 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 15 15 13 14 23 24 24 7 8 8 2 9 9 10 16 16 11 17 17 14 18 18 12 19 19 12 20 20 11 21 21 3 4 4 9 22 22 131.8113 114.2951 113.8933 116.5548 114.718 119.68 118.6784 121.6407 116.5892 124.1263 119.2845 120.3637 118.4159 121.2203 120.553 119.7776 119.6694 119.4123 118.7116 121.8761 116.9019 121.9134 121.1848 120.3192 119.4688 120.212 121.4117 118.8466 119.7417 119.0193 120.3939 120.5868 126.9255 116.5272 116.5474 123.6796 115.6307 120.6897 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 15 15 5 5 15 15 13 13 6 6 14 14 13 13 23 23 24 24 1 1 8 8 1 1 7 7 1 1 2 2 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 13 13 13 13 14 14 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 7 8 7 8 2 9 2 9 1 9 3 4 2 4 9 22 2 3 2 3 10 16 10 16 11 17 11 17 14 18 14 18 12 19 12 19 12 20 12 20 3 22 3 22 11 21 11 21 10 21 10 179.5433 -0.517 -0.2568 179.6829 0.1205 180.1747 179.9213 -0.0245 180.0307 -0.025 -0.0405 179.936 0.0635 180.0869 -0.0217 -180.008 0.2345 -179.7864 -180.1129 -0.1338 179.9631 -0.0378 0.0203 -179.9806 -179.9523 0.0488 -0.0141 -180.013 -179.9948 0.0193 0.0599 180.074 -0.0175 179.9976 179.9833 -0.0015 0.0053 180.0067 180.0043 0.0057 -0.0354 -180.0498 179.9507 -0.0637 0.0084 180.0 179.9932 -0.0152 -0.0024 -179.994 -180.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 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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 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 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 1.15909 0.83118 0.81578 0.76813 0.95838 0.97805 1.18906 0.12537 0.17091 0.48617 1.15965 0.83043 0.87463 0.74279 1.02107 1.00915 0.92532 0.13261 0.12616 0.32885 1.15972 0.83042 0.88482 0.72405 1.10024 0.93750 0.89969 0.25906 -0.03642 0.31271 1.15909 0.83131 0.82684 0.72562 1.00331 0.95733 1.19059 0.16170 0.18409 0.53039 1.17440 0.81410 0.76756 0.30433 0.83690 0.91921 0.81775 -0.09099 -0.16284 0.15517 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0.6541 -1.1158 -55.9105 -9.6290 6.2067 22.3905 -9.7149 15.1538 4.9112 -0.3307 6.4835 -14.2869 -3548.4870 -679.0215 -122.2325 -41.9195 -18.2907 -86.3371 -24.2228 5.0261 -7.0189 -578.1746 -676.3450 -174.6928 -13.4625 22.3068 -15.2487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391906 0.000000 4.205936 2.460672 0.000000 4.730341 2.338873 2.339673 0.000000 1.420138 3.031146 5.273482 5.237976 0.000000 1.392237 1.364614 2.813956 3.572559 2.567371 0.000000 2.420189 4.430917 6.569789 6.661983 1.424593 3.776162 0.000000 2.510394 2.964503 5.419629 4.752749 1.421395 3.148826 2.455766 0.000000 2.427563 2.438310 2.443108 4.097509 3.808822 1.433587 4.807013 4.564713 0.000000 3.724253 5.434606 7.732541 7.503499 2.460097 5.008198 1.408207 2.835834 6.146843 0.000000 3.776455 4.327396 6.787956 5.884924 2.446210 4.552704 2.811515 1.411666 5.957818 2.437271 0.000000 4.264353 5.403688 7.837641 7.180057 2.846610 5.333857 2.448740 2.463948 6.644623 1.414822 1.413575 0.000000 3.620640 1.374904 1.375545 1.375168 4.400763 2.330250 5.789218 4.274521 2.722343 6.809198 5.585495 6.734103 0.000000 3.686359 2.777160 1.367704 3.560587 4.978073 2.417670 6.104579 5.480833 1.403351 7.395993 6.892078 7.746761 2.310002 0.000000 1.022113 3.269631 4.700347 5.577092 2.062994 2.033663 2.501844 3.377007 2.509735 3.907961 4.508974 4.736576 4.363883 3.902025 0.000000 2.624931 4.931448 6.810027 7.248352 2.188721 4.007616 1.098486 3.451734 4.754411 2.172815 3.909994 3.441298 6.226104 6.133212 2.253087 0.000000 2.750603 2.238521 4.669225 3.721342 2.167397 2.870902 3.437140 1.090156 4.291830 3.925840 2.192400 3.459304 3.413327 4.964183 3.749198 4.343528 0.000000 2.690658 3.432860 3.426931 5.191221 4.103703 2.215711 4.820907 5.115129 1.093784 6.220254 6.446731 6.930905 3.816056 2.180680 2.328254 4.518667 5.041220 0.000000 4.588046 6.466722 8.704977 8.579408 3.448498 5.932146 2.168359 3.931512 6.967854 1.095712 3.434837 2.182308 7.840782 8.272931 4.583289 2.490986 5.021458 6.909077 0.000000 4.668374 4.754799 7.170793 5.919978 3.434364 5.242943 3.907694 2.165092 6.674873 3.432337 1.096191 2.176525 5.874843 7.463495 5.484027 5.006177 2.516470 7.275607 4.344380 0.000000 5.359204 6.418621 8.868914 8.069409 3.941639 6.416279 3.441973 3.454960 7.737407 2.183691 2.184624 1.095033 7.722499 8.824451 5.809648 4.345910 4.366232 8.022398 2.520209 2.514602 0.000000 4.595547 3.872235 2.089794 4.424650 5.948034 3.427707 6.983942 6.541447 2.176948 8.319237 7.952909 8.756172 3.293384 1.095575 4.637498 6.890349 6.055878 2.528890 9.143740 8.549565 9.841864 0.000000 4.816193 2.516315 3.267910 1.015733 5.043045 3.872492 6.452956 4.302207 4.683352 7.128000 5.272918 6.632323 2.075107 4.379607 5.757397 7.168531 3.217816 5.763295 8.221063 5.160635 7.443689 5.320211 0.000000 5.630534 3.261380 2.500699 1.016197 6.224857 4.388802 7.646242 5.768930 4.672039 8.514302 6.889305 8.193540 2.065185 3.855950 6.420035 8.192674 4.734327 5.747280 9.587252 6.883045 9.073773 4.530723 1.774068 0.000000 1.7299363 0.3679663 0.3034274 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= 157 157 157 157 157 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 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= 5460 NPrTT= 28290 LenC2= 5015 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.49D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.057989130297 -605.107714667451 -0.049725537154 -605.249752763226 -0.142038095775 -605.252037953680 -0.002285190454 -605.286963530304 -0.034925576624 -605.288642931113 -0.001679400809 -605.288810884431 -0.000167953318 -605.288837684767 -0.000026800336 -605.288839944102 -0.000002259335 -605.288811902279 0.000028041823 -605.288811913473 -0.000000011194 -605.288812028025 -0.000000114552 -605.288812060189 -0.000000032165 -605.288812068322 -0.000000008133 -605.288812068579 -0.000000000257 -605.288812068597 -0.000000000018 -605.288812068605 -0.000000000008 -605.288812069 17 6.025533889755e+02 -3.007065775845e+03 1.000107781742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65752200e-01 2.99263098e-01 1.90720408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000749564 -0.010995353 0.001650845 0.008190988 -0.000676780 -0.001933675 -0.000558619 -0.021240145 0.000799074 -0.001133358 0.009628312 0.004789245 0.014560698 0.017741424 -0.000175930 -0.001448847 -0.001826705 0.000633106 0.001652961 -0.000647754 -0.000716437 0.010141851 -0.010536697 -0.004840482 -0.001505377 0.000407283 -0.000577792 -0.009399161 0.006132607 0.002360677 -0.001553308 -0.007524543 -0.001338935 -0.009931330 -0.005897096 0.000646816 -0.001208524 0.013376731 -0.003282910 0.002713194 0.001456899 0.001260568 0.001170060 -0.002259785 0.000461011 0.001845424 0.006800858 0.001574372 -0.000210530 0.003847919 0.001887842 -0.002233395 0.008694281 -0.000982413 -0.003478072 0.002181752 0.001106257 -0.000005975 -0.003718973 -0.001207231 -0.005151849 -0.002514115 0.000297930 -0.001650890 -0.000681612 0.000094496 -0.009306017 -0.003195299 -0.000953279 0.009249639 0.001446791 -0.001553154 0.021240145 0.005875304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.294008396145 -605.294022826815 -0.000014430670 -605.294022469991 0.000000356824 -605.294023017829 -0.000000547838 -605.294023040104 -0.000000022275 -605.294023043623 -0.000000003519 -605.294023043766 -0.000000000143 -605.294023043780 -0.000000000014 -605.294023043790 -0.000000000010 -605.294023044 9 6.023486707006e+02 -2.999425614847e+03 9.963621882669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.043890 -14.012787 -13.993136 -13.987160 -10.001404 -9.992222 -9.954600 -9.942003 -9.908270 -9.908181 -9.907209 -9.903390 -9.899896 -9.894813 -0.921342 -0.883529 -0.821470 -0.804675 -0.767702 -0.706389 -0.674660 -0.666660 -0.601868 -0.592692 -0.552943 -0.546321 -0.504106 -0.499020 -0.474433 -0.443172 -0.436939 -0.426766 -0.413197 -0.396688 -0.390214 -0.384182 -0.373055 -0.361984 -0.355428 -0.318590 -0.312366 -0.301511 -0.281850 -0.253983 -0.249356 -0.224310 -0.202345 -0.195750 -0.180439 -0.058064 -0.038539 -0.033316 -0.007993 0.048249 0.069843 0.088058 0.095901 0.108205 0.110933 0.114448 0.132383 0.136530 0.142784 0.152631 0.167604 0.175230 0.181375 0.190311 0.222125 0.226043 0.238599 0.249187 0.251968 0.253244 0.269891 0.279554 0.293297 0.301797 0.312662 0.320031 0.321870 0.326222 0.335197 0.336765 0.348995 0.359493 0.361609 0.366672 0.376687 0.382569 0.390647 0.398672 0.399928 0.410849 0.416553 0.425655 0.437378 0.440157 0.445655 0.461089 0.479864 0.484842 0.488287 0.526520 0.539891 0.569643 0.572688 0.576444 0.612461 0.618938 0.620119 0.625801 0.640737 0.658516 0.665387 0.703015 0.710382 0.756453 0.786350 0.806983 0.836126 0.855479 0.856548 0.897659 0.909336 0.923274 0.939874 0.952697 0.957363 0.990699 1.011856 1.025408 1.053438 1.102129 1.134544 1.154111 1.185474 1.201691 1.266834 1.288275 1.354970 1.373692 1.408005 1.455101 1.492106 1.543244 22.286379 22.370168 22.450783 22.525917 22.554412 22.562133 22.636204 22.679584 22.682761 22.774878 31.454755 31.503437 31.532449 31.566620 22.044827 22.045919 22.045232 22.046381 15.958205 15.957408 15.957289 15.956170 15.954812 15.954309 15.956230 15.955876 15.956229 15.954300 1.828062 1.907996 1.910114 2.062772 1.579082 1.739196 1.601837 1.732283 1.683403 1.661106 1.508913 1.560384 1.470547 1.426721 1.344412 1.388295 1.437470 1.613610 1.471183 1.148736 1.428976 1.400943 1.209408 1.448457 1.197508 1.406337 1.117449 1.363372 1.296311 1.384104 1.900210 1.133143 1.615039 1.906761 1.547010 1.689836 1.503681 1.520675 1.754980 1.280077 1.342940 2.096316 1.345757 1.756894 1.303447 1.372072 1.247411 1.228633 1.370337 1.406419 1.617822 1.753622 1.582641 1.893419 1.093755 1.182402 1.071585 1.501914 1.215050 1.715092 1.390100 1.282767 1.804726 1.548390 1.496341 1.316280 1.441674 1.406025 1.438468 1.330797 1.674836 2.152974 1.399571 1.866918 1.695753 1.507971 2.366577 2.251388 1.507139 2.049631 2.365641 2.201893 2.301553 1.594778 1.954673 2.727874 1.639329 2.098868 2.245407 1.853882 2.484388 3.074940 2.099225 2.821575 2.642833 2.108694 2.704194 1.716576 2.889280 1.872406 1.878456 2.109176 3.067002 2.488962 2.650265 2.764517 2.738348 2.597436 2.822833 2.764524 2.870405 2.945393 2.850629 2.643675 2.938062 2.786156 2.813844 2.948235 2.832771 2.699287 2.580613 2.649423 2.616095 2.537825 3.164195 2.752724 3.276409 2.825422 3.732485 3.840076 3.260452 3.898037 57.408992 57.406125 57.399643 57.399052 57.407747 57.406717 57.391732 57.395955 57.389740 57.381426 80.072025 80.071339 80.072784 80.070878 6.023486707006D+02 PT1006.100S Fri Feb 2 12:11:09 2018 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.482126 -0.150645 -0.071791 -0.570271 0.464405 0.294456 -0.467011 -0.326564 -0.373251 -0.201051 -0.229735 -0.260482 -0.003827 -0.248264 0.304076 0.229979 0.296154 0.226620 0.227847 0.227067 0.231174 0.239142 0.318964 0.325134 0.00000 -9.99222 -9.95460 -9.94200 -9.90827 -9.90818 -9.90721 -9.90339 -9.89990 -9.89481 -0.92134 -0.88353 -0.82147 -0.80467 -0.76770 -0.70639 -0.67466 -0.66666 -0.60187 -0.59269 -0.55294 -0.54632 -0.50411 -0.49902 -0.47443 -0.44317 -0.43694 -0.42677 -0.41320 -0.39669 -0.39021 -0.38418 -0.37305 -0.36198 -0.35543 -0.31859 -0.31237 -0.30151 -0.28185 -0.25398 -0.24936 -0.22431 -0.20235 -0.19575 -0.18044 -0.05806 -0.03854 -0.03332 -0.00799 0.04825 0.06984 0.08806 0.09590 0.10820 0.11093 0.11445 0.13238 0.13653 0.14278 0.15263 0.16760 0.17523 0.18137 0.19031 0.22212 0.22604 0.23860 0.24919 0.25197 0.25324 0.26989 0.27955 0.29330 0.30180 0.31266 0.32003 0.32187 0.32622 0.33520 0.33676 0.34900 0.35949 0.36161 0.36667 0.37669 0.38257 0.39065 0.39867 0.39993 0.41085 0.41655 0.42566 0.43738 0.44016 0.44566 0.46109 0.47986 0.48484 0.48829 0.52652 0.53989 0.56964 0.57269 0.57644 0.61246 0.61894 0.62012 0.62580 0.64074 0.65852 0.66539 0.70301 0.71038 0.75645 0.78635 0.80698 0.83613 0.85548 0.85655 0.89766 0.90934 0.92327 0.93987 0.95270 0.95736 0.99070 1.01186 1.02541 1.05344 1.10213 1.13454 1.15411 1.18547 1.20169 1.26683 1.28827 1.35497 1.37369 1.40801 1.45510 1.49211 1.54324 22.28638 22.37017 22.45078 22.52592 22.55441 22.56213 22.63620 22.67958 22.68276 22.77488 31.45476 31.50344 31.53245 31.56662 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 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 -14.04389 -14.01279 -13.99314 -13.98716 -10.00140 -9.99222 -9.95460 -9.94200 -9.90827 -9.90818 -9.90721 -9.90339 -9.89990 -9.89481 -0.92134 -0.88353 -0.82147 -0.80467 -0.76770 -0.70639 -0.67466 -0.66666 -0.60187 -0.59269 -0.55294 -0.54632 -0.50411 -0.49902 -0.47443 -0.44317 -0.43694 -0.42677 -0.41320 -0.39669 -0.39021 -0.38418 -0.37305 -0.36198 -0.35543 -0.31859 -0.31237 -0.30151 -0.28185 -0.25398 -0.24936 -0.22431 -0.20235 -0.19575 -0.18044 -0.05806 -0.03854 -0.03332 -0.00799 0.04825 0.06984 0.08806 0.09590 0.10820 0.11093 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0.48837 0.17970 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.461195 -0.150609 -0.076393 -0.587936 0.436357 0.300848 -0.455075 -0.331626 -0.373133 -0.199683 -0.218256 -0.259500 0.005007 -0.246828 0.303514 0.215543 0.309026 0.221323 0.224656 0.221062 0.227224 0.239995 0.323748 0.331929 0.00000 -3.90295756e-01 2.83256655e-01 7.38329950e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9920 0.7200 0.0188 1.2259 -81.7377 -60.6589 -88.6662 -4.2284 -0.1840 0.8013 -4.7168 16.3620 -11.6453 -4.2284 -0.1840 0.8013 -56.6094 -10.5917 3.5470 23.0494 -10.8119 1.3870 6.1501 1.4340 0.2535 0.4865 -3627.0997 -680.9793 -96.1622 -61.8634 7.4101 -84.9948 -2.9469 11.6104 -11.9271 -585.2138 -707.9552 -180.9695 3.9312 0.4715 -9.8238 0 -605.294023 5.692E-9 5.744E-5 -3.5068114,12.1647792,-8.6579678,-3.1436964,-0.136787,0.5957813 C01 [X(C10H10N4)] -0.3902958 0.2832567 0.0073833 @ -0.000024534 -0.000174611 0.000030803 0.000089898 0.000020756 -0.000054021 -0.000003911 -0.000123440 0.000018557 0.000019960 -0.000103858 -0.000112010 0.000168224 0.000198720 -0.000038842 -0.000089277 -0.000000578 0.000077981 -0.000060643 -0.000089970 0.000008039 -0.000004625 -0.000110067 -0.000018960 0.000007836 0.000046599 -0.000022916 -0.000008634 0.000077583 -0.000029762 -0.000046494 0.000018113 0.000002871 -0.000001191 -0.000068182 0.000018383 -0.000041754 0.000054587 0.000056407 0.000015497 0.000068370 -0.000033377 -0.000005360 0.000021885 0.000002252 0.000018906 0.000055509 0.000007949 0.000011888 0.000027792 0.000027841 -0.000000129 0.000032972 -0.000023241 -0.000003711 0.000013061 0.000004968 0.000011407 -0.000021863 -0.000007513 -0.000019709 -0.000007929 -0.000003810 -0.000020045 0.000008760 0.000016184 -0.000035664 0.000015975 0.000048606 0.000022067 0.000039817 0.000023610 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239967 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26550.inp" -scrdir="/scratch/" chk=000239967-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 000239967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 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 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 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| 0.000196 0.000058 0.024060 0.006460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.4207347818 160 376 160 49 49 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 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391906 0.000000 4.205937 2.460673 0.000000 4.730342 2.338873 2.339674 0.000000 1.420139 3.031145 5.273482 5.237977 0.000000 1.392238 1.364614 2.813956 3.572559 2.567371 0.000000 2.420189 4.430917 6.569790 6.661984 1.424593 3.776163 0.000000 2.510394 2.964503 5.419629 4.752749 1.421394 3.148826 2.455765 0.000000 2.427564 2.438311 2.443108 4.097510 3.808823 1.433588 4.807013 4.564714 0.000000 3.724252 5.434606 7.732541 7.503499 2.460097 5.008199 1.408206 2.835834 6.146844 0.000000 3.776455 4.327396 6.787957 5.884925 2.446210 4.552704 2.811514 1.411666 5.957819 2.437271 0.000000 4.264353 5.403688 7.837641 7.180057 2.846610 5.333857 2.448739 2.463948 6.644623 1.414822 1.413574 0.000000 3.620640 1.374903 1.375546 1.375169 4.400763 2.330249 5.789218 4.274520 2.722343 6.809198 5.585495 6.734102 0.000000 3.686359 2.777160 1.367704 3.560587 4.978073 2.417669 6.104579 5.480833 1.403351 7.395993 6.892077 7.746761 2.310002 0.000000 1.022112 3.269630 4.700348 5.577092 2.062994 2.033663 2.501844 3.377006 2.509736 3.907960 4.508973 4.736576 4.363882 3.902025 0.000000 2.624930 4.931448 6.810028 7.248352 2.188722 4.007616 1.098486 3.451734 4.754411 2.172815 3.909994 3.441298 6.226103 6.133212 2.253086 0.000000 2.750603 2.238521 4.669226 3.721343 2.167397 2.870902 3.437140 1.090156 4.291831 3.925840 2.192400 3.459304 3.413326 4.964182 3.749198 4.343528 0.000000 2.690659 3.432860 3.426931 5.191221 4.103703 2.215712 4.820907 5.115129 1.093784 6.220254 6.446731 6.930905 3.816056 2.180680 2.328255 4.518667 5.041220 0.000000 4.588046 6.466722 8.704978 8.579408 3.448498 5.932146 2.168358 3.931512 6.967855 1.095713 3.434837 2.182309 7.840782 8.272930 4.583289 2.490986 5.021459 6.909077 0.000000 4.668374 4.754799 7.170793 5.919978 3.434363 5.242942 3.907693 2.165092 6.674873 3.432337 1.096191 2.176524 5.874842 7.463494 5.484026 5.006177 2.516469 7.275607 4.344380 0.000000 5.359204 6.418621 8.868914 8.069409 3.941638 6.416278 3.441972 3.454960 7.737407 2.183691 2.184624 1.095033 7.722499 8.824451 5.809647 4.345910 4.366232 8.022398 2.520209 2.514602 0.000000 4.595547 3.872234 2.089794 4.424650 5.948034 3.427706 6.983941 6.541446 2.176947 8.319236 7.952908 8.756172 3.293383 1.095575 4.637498 6.890349 6.055877 2.528889 9.143740 8.549564 9.841863 0.000000 4.816193 2.516315 3.267910 1.015733 5.043045 3.872491 6.452955 4.302207 4.683352 7.128000 5.272918 6.632322 2.075107 4.379607 5.757397 7.168531 3.217816 5.763295 8.221063 5.160635 7.443689 5.320211 0.000000 5.630534 3.261380 2.500699 1.016197 6.224856 4.388801 7.646242 5.768929 4.672038 8.514302 6.889304 8.193540 2.065185 3.855950 6.420035 8.192674 4.734327 5.747280 9.587252 6.883045 9.073772 4.530722 1.774068 0.000000 C10H10N4 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 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s6;s7;s8;s10s11;s2s3s4;s3s9;s1;s7;s8;s9;s10;s11;s12;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7299364 0.3679663 0.3034274 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= 5460 NPrTT= 28290 LenC2= 5015 LenP2D= 17209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.49D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.073161046876 -605.120097922290 -0.046936875415 -605.254778427763 -0.134680505472 -605.247973881270 0.006804546493 -605.291304531090 -0.043330649820 -605.293844120834 -0.002539589744 -605.294014598753 -0.000170477919 -605.294059242468 -0.000044643715 -605.294061375548 -0.000002133080 -605.294023196577 0.000038178971 -605.294023225993 -0.000000029417 -605.294023329392 -0.000000103399 -605.294023369365 -0.000000039973 -605.294023374792 -0.000000005427 -605.294023374958 -0.000000000166 -605.294023374989 -0.000000000032 -605.294023374999 -0.000000000010 -605.294023375 17 6.023486762833e+02 -2.999425613121e+03 9.963621786812e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 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= 7.25D-15 1.33D-09 XBig12= 6.00D+02 1.95D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.22D+02 3.06D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 6.40D-01 8.89D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 3.76D-04 1.83D-03. 57 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 8.49D-08 3.25D-05. 12 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 4.32D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 7.79D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.804 1.800 153.626 0.074 -0.056 53.322 427.484 -6.540 334.229 0.183 -0.140 77.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.600S Fri Feb 2 12:15:29 2018 -14.04389 -14.01279 -13.99314 -13.98716 -10.00140 -9.99222 -9.95460 -9.94200 -9.90827 -9.90818 -9.90721 -9.90339 -9.89990 -9.89481 -0.92134 -0.88353 -0.82147 -0.80468 -0.76770 -0.70639 -0.67466 -0.66666 -0.60187 -0.59269 -0.55294 -0.54632 -0.50411 -0.49902 -0.47443 -0.44317 -0.43694 -0.42677 -0.41320 -0.39669 -0.39021 -0.38418 -0.37305 -0.36198 -0.35543 -0.31859 -0.31237 -0.30151 -0.28185 -0.25398 -0.24936 -0.22431 -0.20235 -0.19575 -0.18044 -0.05806 -0.03854 -0.03332 -0.00799 0.04825 0.06984 0.08806 0.09590 0.10820 0.11093 0.11445 0.13238 0.13653 0.14278 0.15263 0.16760 0.17523 0.18137 0.19031 0.22212 0.22604 0.23860 0.24918 0.25196 0.25324 0.26989 0.27956 0.29330 0.30180 0.31266 0.32003 0.32187 0.32622 0.33519 0.33676 0.34899 0.35949 0.36161 0.36667 0.37669 0.38257 0.39065 0.39867 0.39992 0.41085 0.41656 0.42565 0.43738 0.44016 0.44565 0.46109 0.47986 0.48484 0.48829 0.52652 0.53989 0.56964 0.57269 0.57644 0.61246 0.61894 0.62012 0.62580 0.64074 0.65852 0.66539 0.70301 0.71038 0.75645 0.78635 0.80698 0.83613 0.85547 0.85655 0.89766 0.90934 0.92327 0.93987 0.95269 0.95736 0.99070 1.01185 1.02541 1.05344 1.10213 1.13454 1.15411 1.18547 1.20169 1.26683 1.28827 1.35497 1.37369 1.40800 1.45510 1.49210 1.54324 22.28638 22.37017 22.45078 22.52592 22.55441 22.56213 22.63620 22.67958 22.68276 22.77488 31.45476 31.50344 31.53245 31.56662 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.461193 -0.150592 -0.076382 -0.587940 0.436365 0.300831 -0.455068 -0.331655 -0.373129 -0.199686 -0.218262 -0.259494 0.005000 -0.246833 0.303513 0.215544 0.309033 0.221326 0.224658 0.221065 0.227223 0.239996 0.323749 0.331930 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 N N N N C C C C C C C C C C -0.157680 -0.150592 -0.076382 0.067738 0.436365 0.300831 -0.239524 -0.022622 -0.151803 0.024972 0.002803 -0.032271 0.005000 -0.006837 0.00000 3.89610847e-01 -2.84270924e-01 -2.64290626e-03 2.31804433e+02 1.80049118e+00 1.53626033e+02 7.43789876e-02 -5.56578857e-02 5.33223486e+01 -2.5114 -0.0007 -0.0003 0.0005 5.5718 6.3863 38.8807 60.1185 107.2109 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 38.5688 60.1137 107.2094 166.6100 202.7237 257.8233 258.7341 303.0551 407.5644 409.1402 441.8228 464.8208 504.7537 537.3148 570.3551 577.5046 610.1599 615.5920 658.3338 677.2329 696.7989 759.8231 764.7313 769.5248 803.8033 840.5785 848.9185 912.8562 925.5847 952.7364 957.0189 969.5027 984.3846 999.5781 1026.3687 1062.8488 1093.6071 1126.3124 1169.9620 1185.8179 1223.9784 1256.6241 1309.0286 1318.0550 1336.8587 1388.0149 1428.8867 1446.4976 1470.9445 1493.8922 1494.8991 1555.6460 1570.9003 1602.5429 1613.7111 1618.7183 3104.1844 3128.9483 3134.5350 3141.8332 3161.8212 3164.1237 3197.5906 3536.5341 3563.0505 3722.5505 3.8476 5.5064 5.0166 4.9090 5.9475 4.2015 4.1979 6.4303 2.9298 2.9434 1.7831 1.7674 2.5744 1.0410 7.1345 6.9096 1.2412 6.3851 6.8975 4.2332 1.9356 6.2119 1.7555 2.6649 2.3060 1.2789 5.4552 1.4328 6.5753 1.3911 2.5241 1.3452 6.1318 1.3038 2.1110 2.2365 1.6718 1.5604 1.0583 1.1129 3.0309 2.5272 2.0823 1.6722 2.0157 5.2276 2.6084 2.5977 3.1839 2.4478 2.9492 4.5141 3.3458 2.4202 2.3137 4.8869 1.0887 1.0865 1.0890 1.0931 1.0981 1.1000 1.0946 1.0754 1.0442 1.1058 0.0034 0.0117 0.0340 0.0803 0.1440 0.1645 0.1656 0.3480 0.2867 0.2903 0.2051 0.2250 0.3864 0.1771 1.3674 1.3577 0.2723 1.4256 1.7613 1.1439 0.5537 2.1130 0.6049 0.9298 0.8778 0.5324 2.3163 0.7034 3.3189 0.7440 1.3621 0.7449 3.5008 0.7675 1.3102 1.4886 1.1780 1.1663 0.8535 0.9221 2.6753 2.3512 2.1023 1.7116 2.1224 5.9339 3.1377 3.2024 4.0589 3.2186 3.8831 6.4364 4.8646 3.6621 3.5498 7.5444 6.1809 6.2675 6.3039 6.3575 6.4679 6.4883 6.5938 7.9246 7.8101 9.0282 0.1268 0.0000 0.1033 6.6450 6.7796 4.2261 4.2381 0.5991 8.1018 0.0230 148.9142 138.4411 35.7174 11.4930 5.8521 2.7101 33.2395 1.5012 1.4582 2.4111 45.2456 1.1479 92.0222 0.4953 95.5145 0.3341 1.3246 14.5098 15.0329 0.3746 0.1325 0.0358 2.2734 3.1068 10.5934 2.0227 10.1146 1.6342 0.0110 4.1781 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