Gaussian 09 GINC-KIMIK2066 CBGUSER 000137724 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5678.inp" -scrdir="/scratch/" chk=000137724.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 2 4 6 9 3 10 11 5 12 13 8 14 15 7 16 17 7 18 19 20 21 22 1.5402 1.53 1.507 1.0982 1.5277 1.0984 1.0963 1.5299 1.096 1.0969 1.5158 1.0965 1.097 1.4989 1.0966 1.0958 1.3404 1.0867 1.0862 1.094 1.0948 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 2 4 4 6 1 1 1 3 3 10 2 2 2 5 5 12 1 1 1 8 8 14 3 3 3 7 7 16 1 1 7 5 5 6 4 4 4 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 6 9 6 9 9 3 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 7 18 18 6 19 19 20 21 22 21 22 22 111.5636 112.1685 106.9054 109.8077 108.3311 107.8828 112.1858 108.938 110.6463 108.5269 109.9759 106.3692 111.3951 109.9798 109.6567 109.5336 109.577 106.5792 111.322 111.3954 109.3895 109.2834 108.4659 106.8408 113.3365 109.6351 108.9939 108.2747 109.4358 106.9684 123.5222 118.1319 118.3017 123.3746 117.4693 119.1521 112.2692 111.5455 109.6993 108.6714 106.8761 107.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 4 6 6 6 9 9 9 2 2 2 6 6 6 9 9 9 2 2 4 4 9 9 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 1 1 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 3 10 11 3 10 11 3 10 11 8 14 15 8 14 15 8 14 15 7 18 7 18 7 18 5 12 13 5 12 13 5 12 13 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 6 19 6 19 6 19 5 19 5 19 -81.3687 158.4512 41.8557 42.3057 -77.8743 165.5302 160.3656 40.1855 -76.41 -173.6545 64.0912 -53.7978 61.3451 -60.9092 -178.7982 -56.2463 -178.5006 63.6104 -13.3997 164.1376 111.2517 -71.211 -130.878 46.6592 -57.3209 -178.9588 64.1518 63.0977 -58.5402 -175.4296 179.0785 57.4406 -59.4488 41.7121 -79.3868 163.8368 163.6088 42.51 -74.2664 -79.807 159.0942 42.3178 -69.7343 52.5157 171.5922 53.7321 175.9821 -64.9414 169.8633 -67.8868 51.1897 -13.083 167.6612 108.7789 -70.4769 -134.9613 45.7829 -1.4262 177.8177 -178.9596 0.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2881 LenP2D= 10622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.17D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00381 0.00541 0.00621 0.01288 0.01378 0.01785 0.03082 0.03190 0.03584 0.04166 0.04454 0.04728 0.04925 0.04994 0.05486 0.05628 0.05654 0.05873 0.06044 0.07550 0.08060 0.08185 0.08613 0.09392 0.10080 0.12063 0.12432 0.14867 0.15948 0.15991 0.16000 0.16069 0.16117 0.17400 0.19355 0.21585 0.23017 0.27573 0.28475 0.28671 0.30047 0.31048 0.31734 0.32595 0.33794 0.33912 0.33949 0.34024 0.34056 0.34082 0.34085 0.34127 0.34213 0.34300 0.34445 0.34906 0.35259 0.35494 0.56264 RFO step: Lambda=-2.12238073D-07. 1 2 3 0.00217710 0.00000279 0.00000000 0.00000203 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.93783 2.95061 2.87863 2.10264 2.92428 2.09509 2.09348 2.92331 2.09141 2.09300 2.91817 2.09330 2.09653 2.87013 2.10035 2.09537 2.57067 2.07707 2.07829 2.08751 2.09209 2.08896 1.95283 1.92956 1.88677 1.96122 1.85213 1.87653 1.95247 1.90505 1.91495 1.89514 1.92624 1.86784 1.93164 1.92635 1.91086 1.92258 1.90636 1.86475 1.99111 1.90529 1.88335 1.90990 1.90610 1.86375 1.95209 1.92015 1.92420 1.90653 1.91402 1.84369 2.16419 2.04162 2.07729 2.15788 2.04271 2.08259 1.94459 1.93771 1.93770 1.88205 1.87909 1.87997 -1.41822 2.76723 0.72562 0.78203 -1.31572 2.92586 2.83172 0.73398 -1.30763 -3.07397 1.06672 -0.95256 1.02638 -1.11612 -3.13539 -1.01987 3.12081 1.10153 -0.24589 2.88134 1.94965 -1.20630 -2.30187 0.82537 -1.07280 3.07746 1.02954 1.03072 -1.10221 3.13306 3.07298 0.94005 -1.10788 0.76780 -1.35433 2.90232 2.90294 0.78081 -1.24573 -1.33721 2.82384 0.79730 -1.13474 0.96332 3.05415 1.00524 3.10330 -1.08905 3.03965 -1.14547 0.94536 -0.24111 2.90409 1.88886 -1.24913 -2.38144 0.76376 -0.02627 3.11164 3.12996 -0.01532 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00004 0.00004 0.00001 0.00002 0.00004 0.00002 -0.00004 0.00012 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00002 0.00001 -0.00002 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00006 0.00001 0.00003 -0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00013 0.00016 -0.00003 -0.00007 0.00014 0.00002 -0.00017 -0.00012 -0.00010 -0.00003 0.00017 -0.00014 -0.00006 -0.00001 -0.00009 -0.00007 0.00009 -0.00009 -0.00007 -0.00010 -0.00013 -0.00003 0.00013 -0.00004 -0.00012 0.00036 -0.00021 -0.00015 0.00008 0.00023 -0.00007 -0.00021 0.00013 -0.00017 -0.00012 0.00025 -0.00003 -0.00001 -0.00002 -0.00007 0.00034 0.00007 -0.00021 0.00002 -0.00005 -0.00020 -0.00011 -0.00014 0.00014 -0.00014 0.00017 0.00009 0.00013 -0.00002 -0.00011 -0.00005 0.00003 0.00003 0.00017 0.00003 0.00027 -0.00004 -0.00030 -0.00015 -0.00112 -0.00107 -0.00096 -0.00059 -0.00054 -0.00042 -0.00086 -0.00081 -0.00070 0.00063 0.00032 0.00063 0.00032 0.00000 0.00032 0.00043 0.00011 0.00043 0.00085 0.00071 0.00126 0.00112 0.00111 0.00097 -0.00017 -0.00025 -0.00029 0.00003 -0.00005 -0.00009 -0.00023 -0.00030 -0.00035 0.00063 0.00097 0.00086 0.00086 0.00120 0.00109 0.00075 0.00110 0.00099 0.00129 0.00137 0.00137 0.00163 0.00171 0.00171 0.00138 0.00146 0.00146 -0.00046 -0.00095 -0.00080 -0.00129 -0.00068 -0.00117 -0.00034 0.00016 -0.00020 0.00030 -0.00003 -0.00019 -0.00001 0.00012 -0.00006 0.00009 0.00015 0.00007 0.00011 0.00017 -0.00014 0.00016 0.00010 0.00009 0.00015 -0.00008 0.00010 0.00010 0.00005 0.00013 0.00008 0.00020 -0.00052 0.00032 -0.00024 -0.00017 0.00049 0.00014 0.00011 0.00006 -0.00022 0.00021 -0.00006 -0.00010 -0.00009 -0.00029 0.00008 -0.00006 0.00031 0.00007 0.00014 0.00013 0.00015 0.00009 -0.00047 -0.00004 -0.00020 -0.00024 0.00009 0.00020 0.00003 0.00015 0.00016 0.00004 -0.00019 -0.00025 0.00026 -0.00002 0.00021 0.00015 -0.00020 0.00020 -0.00035 -0.00002 -0.00111 -0.00148 -0.00127 -0.00148 -0.00185 -0.00164 -0.00127 -0.00163 -0.00142 0.00110 0.00079 0.00069 0.00121 0.00090 0.00080 0.00083 0.00052 0.00042 0.00137 0.00119 0.00081 0.00062 0.00139 0.00121 0.00008 0.00042 0.00046 0.00036 0.00070 0.00074 0.00032 0.00066 0.00070 0.00155 0.00160 0.00150 0.00108 0.00113 0.00103 0.00131 0.00136 0.00126 0.00123 0.00173 0.00167 0.00157 0.00206 0.00201 0.00129 0.00179 0.00173 -0.00177 -0.00131 -0.00207 -0.00161 -0.00176 -0.00130 0.00029 -0.00018 0.00047 0.00000 0.00010 -0.00003 -0.00004 0.00005 0.00008 0.00010 -0.00002 -0.00004 0.00000 0.00013 0.00003 0.00002 0.00004 0.00008 0.00006 -0.00015 0.00019 0.00001 -0.00002 0.00003 -0.00004 0.00017 -0.00039 0.00027 -0.00036 0.00019 0.00028 0.00000 0.00020 0.00029 -0.00029 0.00000 0.00006 -0.00027 -0.00021 -0.00004 0.00005 -0.00007 0.00029 0.00000 0.00047 0.00020 -0.00006 0.00011 -0.00053 -0.00024 -0.00031 -0.00037 0.00023 0.00006 0.00019 0.00024 0.00028 0.00001 -0.00030 -0.00030 0.00029 0.00001 0.00038 0.00017 0.00007 0.00016 -0.00065 -0.00017 -0.00223 -0.00255 -0.00222 -0.00207 -0.00238 -0.00206 -0.00213 -0.00244 -0.00212 0.00173 0.00111 0.00132 0.00153 0.00090 0.00112 0.00126 0.00063 0.00085 0.00222 0.00190 0.00206 0.00174 0.00250 0.00218 -0.00009 0.00017 0.00017 0.00039 0.00065 0.00065 0.00010 0.00036 0.00036 0.00218 0.00257 0.00237 0.00193 0.00233 0.00212 0.00206 0.00246 0.00225 0.00252 0.00310 0.00305 0.00320 0.00378 0.00372 0.00267 0.00325 0.00319 -0.00223 -0.00226 -0.00287 -0.00290 -0.00244 -0.00248 -0.00005 -0.00002 0.00027 0.00031 2.93793 2.95059 2.87859 2.10269 2.92436 2.09520 2.09346 2.92327 2.09142 2.09313 2.91820 2.09332 2.09657 2.87021 2.10041 2.09522 2.57086 2.07708 2.07826 2.08754 2.09205 2.08913 1.95245 1.92983 1.88641 1.96140 1.85241 1.87653 1.95266 1.90533 1.91466 1.89514 1.92630 1.86757 1.93143 1.92631 1.91091 1.92251 1.90664 1.86475 1.99158 1.90548 1.88329 1.91001 1.90557 1.86351 1.95178 1.91978 1.92443 1.90659 1.91421 1.84393 2.16447 2.04164 2.07698 2.15758 2.04300 2.08260 1.94498 1.93788 1.93777 1.88222 1.87843 1.87980 -1.42045 2.76468 0.72340 0.77996 -1.31810 2.92381 2.82959 0.73153 -1.30975 -3.07224 1.06783 -0.95124 1.02791 -1.11521 -3.13428 -1.01862 3.12145 1.10238 -0.24367 2.88324 1.95171 -1.20456 -2.29936 0.82755 -1.07289 3.07763 1.02970 1.03111 -1.10156 3.13370 3.07307 0.94040 -1.10752 0.76998 -1.35175 2.90469 2.90487 0.78314 -1.24361 -1.33515 2.82630 0.79955 -1.13222 0.96642 3.05719 1.00844 3.10708 -1.08533 3.04232 -1.14222 0.94855 -0.24334 2.90183 1.88599 -1.25203 -2.38388 0.76128 -0.02632 3.11162 3.13023 -0.01501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.008383 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291663e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 2 4 6 9 3 10 11 5 12 13 8 14 15 7 16 17 7 18 19 20 21 22 1.5546 1.5614 1.5233 1.1127 1.5475 1.1087 1.1078 1.5469 1.1067 1.1076 1.5442 1.1077 1.1094 1.5188 1.1115 1.1088 1.3603 1.0991 1.0998 1.1047 1.1071 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A40 A41 A42 2 2 2 4 4 6 1 1 1 3 3 10 2 2 2 5 5 12 1 1 1 8 8 14 3 3 3 7 7 16 1 1 7 5 5 6 4 4 4 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 6 9 6 9 9 3 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 7 18 18 6 19 19 20 21 22 21 22 22 111.8892 110.5556 108.1037 112.3694 106.1195 107.5175 111.868 109.1511 109.7184 108.5836 110.3652 107.0191 110.6748 110.3719 109.4841 110.1556 109.2261 106.8424 114.0823 109.1649 107.9081 109.4289 109.2115 106.7847 111.8464 110.0167 110.2487 109.2361 109.6651 105.6356 123.9988 116.9765 119.0197 123.6372 117.0389 119.3236 111.417 111.0225 111.0219 107.8337 107.6637 107.7146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 4 6 6 6 9 9 9 2 2 2 6 6 6 9 9 9 2 2 4 4 9 9 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 3 3 16 16 17 17 1 1 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 3 10 11 3 10 11 3 10 11 8 14 15 8 14 15 8 14 15 7 18 7 18 7 18 5 12 13 5 12 13 5 12 13 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 6 19 6 19 6 19 5 19 5 -81.2579 158.5504 41.5751 44.8068 -75.385 167.6397 162.2454 42.0537 -74.9216 -176.1253 61.1185 -54.5775 58.8074 -63.9488 -179.6448 -58.4345 178.8093 63.1133 -14.0886 165.0887 111.7065 -69.1162 -131.8873 47.29 -61.4667 176.3254 58.9881 59.0561 -63.1517 179.511 176.0686 53.8608 -63.4766 43.9919 -77.5973 166.2907 166.3262 44.737 -71.375 -76.6165 161.7943 45.6822 -65.016 55.1941 174.9897 57.5962 177.8062 -62.3981 174.1593 -65.6306 54.165 -13.8144 166.3921 108.2235 -71.57 -136.4463 43.7602 -1.505 178.284 179.3334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540225 0.000000 2.546188 1.527669 0.000000 1.530049 2.538822 3.255922 0.000000 2.997373 2.525783 1.529905 3.945513 0.000000 1.507016 2.528848 2.870860 2.484927 2.500764 0.000000 2.509738 2.860456 2.530648 3.483711 1.498919 1.340373 0.000000 2.514996 3.882553 4.626771 1.515776 5.015919 2.966789 4.157328 0.000000 1.098244 2.135932 3.441133 2.145733 3.843617 2.119832 3.247975 2.707997 0.000000 2.162597 1.098379 2.146288 3.449799 2.774784 2.914769 3.132460 4.634579 2.329468 0.000000 2.182837 1.096256 2.163284 2.664268 3.475418 3.464060 3.907492 4.084576 2.587471 1.756960 0.000000 3.493118 2.163167 1.096033 4.197868 2.159449 3.906129 3.448149 5.631864 4.261812 2.468547 2.482643 0.000000 2.821031 2.159709 1.096908 2.988241 2.160655 3.176689 2.943645 4.361073 3.848189 3.056052 2.490937 1.758009 0.000000 2.183480 2.836726 3.016135 1.096550 3.698145 2.757231 3.414057 2.144249 3.071659 3.879210 2.988448 3.953409 2.415326 0.000000 2.158464 2.724868 3.629791 1.097015 4.627054 3.434891 4.396813 2.134102 2.492929 3.608605 2.395339 4.382673 3.351888 1.761497 0.000000 3.596723 2.929048 2.161203 4.774630 1.096647 3.121686 2.116668 5.835673 4.231570 2.755876 3.881051 2.385483 3.043667 4.674763 5.380968 0.000000 3.884527 3.449708 2.152394 4.573819 1.095843 3.274189 2.130908 5.604125 4.820173 3.810897 4.282138 2.576112 2.374684 4.084329 5.284515 1.762088 0.000000 2.235253 3.513637 3.954005 2.922806 3.472826 1.086702 2.087749 2.828118 2.487898 3.821716 4.375574 4.992582 4.183949 3.303526 3.915945 4.024596 4.147472 0.000000 3.487025 3.937724 3.512565 4.373806 2.220010 2.096355 1.086154 4.804736 4.119488 4.115638 4.992443 4.346880 3.863869 4.254016 5.357619 2.614539 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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 -9.88833 -9.88319 -9.88248 -9.87958 -9.87892 -9.87832 -9.87745 -9.86941 -0.75771 -0.70170 -0.66439 -0.64282 -0.56250 -0.53213 -0.52135 -0.43939 -0.43666 -0.40476 -0.38845 -0.37030 -0.35805 -0.34680 -0.34047 -0.32702 -0.30488 -0.30316 -0.28454 -0.26575 -0.25846 -0.25196 -0.20186 -0.00048 0.09673 0.10815 0.11489 0.11882 0.12756 0.13043 0.15073 0.15675 0.16449 0.17145 0.17583 0.18535 0.19563 0.20027 0.21466 0.21953 0.22381 0.23323 0.23649 0.25059 0.27347 0.28520 0.29331 0.30567 0.31724 0.31894 0.33414 0.34150 0.34676 0.37086 0.38779 0.40447 0.41817 0.43909 0.44988 0.46120 0.48232 0.49861 0.50662 0.52767 0.53851 0.58846 0.60441 0.66067 0.68034 0.68851 0.72345 0.88689 0.90854 0.93779 0.95728 0.98417 0.99129 1.03006 1.05968 1.09581 1.10300 1.11367 1.14056 1.15512 1.17048 1.20931 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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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17428 0.81411 0.72635 0.57067 0.88421 0.86488 0.89688 0.03768 -0.01509 0.10607 1.17426 0.81420 0.72342 0.63246 0.88258 0.89590 0.89603 0.10784 0.18128 0.15657 1.17425 0.81426 0.72402 0.60929 0.89717 0.87953 0.90072 0.16189 0.11699 0.16516 1.17427 0.81422 0.72855 0.59055 0.87558 0.89894 0.90062 0.09029 0.15243 0.17601 1.17423 0.81424 0.72771 0.61629 0.90245 0.87194 0.92104 0.16183 0.04581 0.19561 1.17441 0.81410 0.75104 0.49970 0.92212 0.90620 0.77774 0.06408 0.07293 0.23799 1.17442 0.81414 0.75077 0.50963 0.90730 0.91824 0.77599 0.04158 0.09736 0.24130 1.17421 0.81433 0.72572 0.67501 0.89610 0.91033 0.92107 0.17673 0.20216 0.22979 0.52061 0.27442 0.51913 0.27272 0.51945 0.27915 0.51992 0.27242 0.51953 0.26560 0.51889 0.25658 0.52044 0.27797 0.51605 0.26975 0.51765 0.26946 0.52289 0.25514 0.52235 0.27185 0.51673 0.25065 0.51569 0.27568 0.51601 0.26634 -0.1270 -0.3340 -0.0203 0.3579 -49.7805 -50.1948 -51.3446 -0.2439 0.8276 -0.1901 0.6594 0.2452 -0.9047 -0.2439 0.8276 -0.1901 -13.6588 6.9421 2.0845 -3.0877 0.6647 0.9647 -1.5964 -0.7049 0.8605 1.8116 -956.0057 -362.4841 -160.6879 -13.8870 -2.3152 -11.0102 0.1599 3.4799 -1.3607 -218.6163 -180.1929 -96.2582 -0.9962 2.3636 -1.8331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554632 0.000000 2.569755 1.547460 0.000000 1.561397 2.581622 3.300013 0.000000 3.053634 2.545200 1.546949 4.050437 0.000000 1.523307 2.529894 2.880473 2.562970 2.538947 0.000000 2.547247 2.866047 2.539375 3.584047 1.518805 1.360342 0.000000 2.605830 3.975647 4.695807 1.544231 5.151236 3.097525 4.295825 0.000000 1.112670 2.174842 3.494026 2.154228 3.917386 2.139822 3.294587 2.793682 0.000000 2.185617 1.108676 2.171934 3.503261 2.760891 2.897521 3.104147 4.751708 2.386758 0.000000 2.192333 1.107824 2.194329 2.688634 3.509823 3.477873 3.931222 4.158740 2.608451 1.781968 0.000000 3.529113 2.193592 1.106728 4.224778 2.190376 3.939547 3.482879 5.691779 4.336953 2.534156 2.501680 0.000000 2.801646 2.182815 1.107568 2.985368 2.179028 3.139335 2.921181 4.349568 3.856837 3.089147 2.549792 1.778164 0.000000 2.191036 2.826820 3.000239 1.107729 3.777644 2.838749 3.515055 2.179386 3.076440 3.883739 2.958596 3.902378 2.348032 0.000000 2.175804 2.755185 3.675991 1.109436 4.721208 3.497814 4.484224 2.177841 2.475278 3.644383 2.405229 4.400719 3.389725 1.779803 0.000000 3.660832 2.942222 2.192134 4.881375 1.111458 3.176340 2.157413 5.992577 4.315868 2.727445 3.898167 2.441079 3.084317 4.752930 5.462237 0.000000 3.963736 3.498663 2.193136 4.713482 1.108822 3.329510 2.160953 5.755986 4.912254 3.819826 4.353701 2.610913 2.434078 4.209793 5.425251 1.768937 0.000000 2.246684 3.525269 3.972894 2.979955 3.526013 1.099135 2.123512 2.943354 2.495988 3.822678 4.393488 5.038137 4.141683 3.383446 3.964998 4.103926 4.211861 0.000000 3.535781 3.956749 3.533596 4.488040 2.243872 2.127307 1.099782 4.955809 4.174867 4.096769 5.029417 4.395342 3.850894 4.381135 5.461837 2.664357 2.508699 2.432199 0.000000 2.920973 4.362406 4.845875 2.202437 4.984671 2.832834 3.919298 1.104665 3.238915 5.096440 4.775123 5.916396 4.488169 2.522234 3.105991 5.860255 5.477057 2.429417 4.368673 0.000000 2.840238 4.268149 5.257640 2.199290 5.677266 3.405799 4.733211 1.107088 2.574478 4.847579 4.428648 6.228584 5.101637 3.106787 2.567441 6.380480 6.415080 3.083913 5.372194 1.787458 0.000000 3.559904 4.772935 5.405464 2.198032 5.995148 4.129637 5.245040 1.105432 3.777184 5.637376 4.773262 6.340822 4.886891 2.547507 2.492676 6.900207 6.502068 3.995113 5.893937 1.784186 1.786722 0.000000 3.5209001 1.4283676 1.1811665 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2874 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.36D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.542660937618 -312.611372502285 -0.068711564667 -312.777020818865 -0.165648316579 -312.775306962874 0.001713855990 -312.779705561610 -0.004398598736 -312.779860484949 -0.000154923339 -312.779868918810 -0.000008433861 -312.780146893394 -0.000277974584 -312.780147273565 -0.000000380172 -312.780147273039 0.000000000526 -312.780147297878 -0.000000024839 -312.780147298381 -0.000000000503 -312.780147298572 -0.000000000192 -312.780147298582 -0.000000000009 -312.780147299 14 3.114673870659e+02 -1.496804022153e+03 4.867143843113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18355087. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99772973e-02 -1.31392432e-01 -7.97833108e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006458104 -0.004432610 -0.002864666 -0.003422745 0.002273024 0.003641213 -0.000254491 -0.001896284 -0.001844837 0.005095834 -0.002953760 0.002165827 -0.002276626 -0.000505159 -0.002103233 0.005325716 -0.000967529 0.008695343 -0.008347438 0.002429896 -0.003899250 0.011765194 0.002295719 -0.007551624 0.006967191 0.000084425 0.005959802 -0.003721963 0.000376255 0.006160198 0.004697814 -0.005860970 -0.000542160 -0.004933572 -0.005194089 -0.000592885 0.003316956 -0.000151323 -0.006123515 -0.005161902 0.000016985 -0.004835748 0.001046348 -0.008122056 0.001296346 -0.008267807 0.000109977 0.004764894 -0.006208276 0.002796629 -0.005499918 0.006670956 0.004526646 0.001719663 -0.003598564 0.008342189 -0.001529220 -0.001851671 0.006336211 -0.000385379 0.002385525 0.000883997 0.006930774 0.007231624 -0.000388173 -0.003561623 0.011765194 0.004683944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -312.785369149231 -312.785402704366 -0.000033555135 -312.785402641736 0.000000062630 -312.785402835978 -0.000000194242 -312.785402836884 -0.000000000906 -312.785402838723 -0.000000001839 -312.785402838755 -0.000000000031 -312.785402838761 -0.000000000006 -312.785402839 8 3.109605463098e+02 -1.485085777612e+03 4.811602744200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18353689. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 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 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 -9.895211 -9.889711 -9.888913 -9.885737 -9.885262 -9.885195 -9.883283 -9.876606 -0.749621 -0.693530 -0.658318 -0.639457 -0.560713 -0.529544 -0.518755 -0.436465 -0.433734 -0.399916 -0.383655 -0.365627 -0.355848 -0.345599 -0.336349 -0.325699 -0.305028 -0.302163 -0.286495 -0.264673 -0.262318 -0.251877 -0.201151 -0.006605 0.093930 0.103529 0.111908 0.117158 0.122834 0.127634 0.144486 0.154099 0.159045 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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 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 -9.89521 -9.88971 -9.88891 -9.88574 -9.88526 -9.88520 -9.88328 -9.87661 -0.74962 -0.69353 -0.65832 -0.63946 -0.56071 -0.52954 -0.51875 -0.43646 -0.43373 -0.39992 -0.38365 -0.36563 -0.35585 -0.34560 -0.33635 -0.32570 -0.30503 -0.30216 -0.28650 -0.26467 -0.26232 -0.25188 -0.20115 -0.00660 0.09393 0.10353 0.11191 0.11716 0.12283 0.12763 0.14449 0.15410 0.15905 0.16575 0.16984 0.17783 0.18862 0.19746 0.20708 0.21284 0.21675 0.22339 0.23048 0.24369 0.27107 0.28253 0.28927 0.30223 0.31311 0.31764 0.32844 0.32984 0.34515 0.36566 0.38576 0.40021 0.41244 0.42208 0.44249 0.44878 0.46946 0.48636 0.48920 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17434 0.81413 0.72456 0.59118 0.87212 0.85655 0.88815 0.03337 -0.00612 0.11147 1.17431 0.81423 0.72223 0.64795 0.87525 0.88973 0.88733 0.10367 0.17834 0.15082 1.17430 0.81428 0.72294 0.62576 0.88927 0.87383 0.89097 0.15866 0.12369 0.15618 1.17433 0.81425 0.72649 0.61229 0.86215 0.88803 0.89278 0.08714 0.15053 0.17358 1.17428 0.81426 0.72558 0.63795 0.89254 0.86380 0.91207 0.16174 0.05161 0.19647 1.17445 0.81414 0.75122 0.51524 0.91196 0.89831 0.77156 0.06297 0.07322 0.24207 1.17447 0.81418 0.75100 0.52392 0.89769 0.90924 0.76924 0.03884 0.09128 0.24391 1.17425 0.81437 0.72398 0.68989 0.88607 0.90171 0.91493 0.17618 0.20313 0.22746 0.51464 0.29232 0.51417 0.28121 0.51480 0.29172 0.51533 0.28203 0.51468 0.27794 0.51460 0.27382 0.51507 0.28947 0.51007 0.27990 0.51250 0.27744 0.51743 0.27135 0.51625 0.28575 0.51220 0.25967 0.51067 0.28401 0.51118 0.27354 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 C C C C C C C C H H H H H H H H H H H H H H -0.059742 -0.443852 -0.429880 -0.381571 -0.430285 -0.215150 -0.213771 -0.711978 0.193034 0.204616 0.193483 0.202636 0.207376 0.211584 0.195466 0.210033 0.210061 0.211223 0.197995 0.228130 0.205320 0.215273 0.00000 -3.75971297e-02 -1.27832896e-01 -1.43784695e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0956 -0.3249 -0.0365 0.3406 -49.4747 -50.3795 -51.7280 -0.2098 0.9267 -0.2243 1.0527 0.1479 -1.2006 -0.2098 0.9267 -0.2243 -12.5158 6.7896 1.4411 -2.9922 1.0604 0.4334 -1.2077 -0.8178 0.7399 1.8695 -993.8410 -365.9693 -167.5728 -9.7876 0.0906 -7.3376 -1.4764 5.4078 -3.3146 -226.4937 -188.3265 -98.2253 -1.7602 3.8701 -0.2422 0 -312.7854028 5.422E-9 4.556E-5 0.7826548,0.1099507,-0.8926055,-0.1559725,0.6889847,-0.1667456 C01 [X(C8H14)] -0.0375971 -0.1278329 -0.0143785 @ 0.000073502 0.000035622 -0.000017538 -0.000008267 0.000028924 -0.000031300 0.000007898 0.000026038 0.000020303 -0.000130930 0.000052689 0.000051774 -0.000054521 0.000024896 -0.000060148 0.000106102 -0.000094897 0.000017719 -0.000109879 0.000093924 -0.000027945 -0.000076488 -0.000042262 0.000099967 -0.000045683 -0.000003763 0.000032527 -0.000012089 -0.000041816 0.000040987 0.000023562 0.000002552 0.000014020 -0.000019166 -0.000005007 0.000016938 0.000022161 -0.000041762 -0.000028848 0.000015182 -0.000031329 -0.000016642 0.000041720 -0.000010191 -0.000006132 0.000012671 -0.000033707 0.000043387 0.000009632 -0.000018607 0.000037039 -0.000010197 0.000023244 -0.000013921 0.000019971 0.000005443 -0.000027909 0.000051023 0.000016461 -0.000047935 0.000030897 -0.000017082 -0.000027247 0.000052898 0.000030629 -0.000069097 96.0856 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000137724 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6080.inp" -scrdir="/scratch/" chk=000137724-Freq.chk nprocshared=4 mem=3GB #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 000137724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000045 0.011758 0.004308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.1795522217 108 248 108 31 31 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 22 22 22 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 96.0856 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554633 0.000000 2.569755 1.547460 0.000000 1.561396 2.581622 3.300012 0.000000 3.053635 2.545200 1.546950 4.050437 0.000000 1.523308 2.529894 2.880472 2.562971 2.538946 0.000000 2.547247 2.866047 2.539375 3.584047 1.518805 1.360342 0.000000 2.605830 3.975648 4.695807 1.544232 5.151236 3.097526 4.295825 0.000000 1.112670 2.174843 3.494025 2.154227 3.917386 2.139823 3.294587 2.793682 0.000000 2.185617 1.108676 2.171934 3.503261 2.760891 2.897521 3.104147 4.751708 2.386758 0.000000 2.192333 1.107823 2.194328 2.688633 3.509823 3.477873 3.931221 4.158740 2.608451 1.781968 0.000000 3.529113 2.193591 1.106728 4.224778 2.190376 3.939547 3.482878 5.691779 4.336953 2.534156 2.501680 0.000000 2.801646 2.182814 1.107567 2.985368 2.179028 3.139335 2.921180 4.349568 3.856837 3.089147 2.549792 1.778164 0.000000 2.191036 2.826820 3.000239 1.107728 3.777645 2.838750 3.515055 2.179386 3.076440 3.883739 2.958595 3.902378 2.348033 0.000000 2.175803 2.755186 3.675991 1.109436 4.721208 3.497814 4.484224 2.177841 2.475278 3.644383 2.405229 4.400719 3.389725 1.779802 0.000000 3.660832 2.942221 2.192134 4.881375 1.111458 3.176340 2.157413 5.992578 4.315868 2.727445 3.898167 2.441078 3.084316 4.752930 5.462236 0.000000 3.963737 3.498663 2.193137 4.713482 1.108822 3.329510 2.160952 5.755986 4.912254 3.819826 4.353701 2.610913 2.434079 4.209794 5.425251 1.768937 0.000000 2.246684 3.525270 3.972894 2.979955 3.526013 1.099136 2.123513 2.943354 2.495989 3.822678 4.393488 5.038137 4.141683 3.383446 3.964998 4.103927 4.211861 0.000000 3.535782 3.956750 3.533597 4.488040 2.243872 2.127307 1.099783 4.955809 4.174868 4.096769 5.029418 4.395342 3.850895 4.381135 5.461837 2.664358 2.508699 2.432199 0.000000 2.920973 4.362407 4.845876 2.202438 4.984672 2.832834 3.919298 1.104665 3.238915 5.096440 4.775123 5.916396 4.488170 2.522235 3.105991 5.860255 5.477058 2.429417 4.368673 0.000000 2.840238 4.268149 5.257640 2.199291 5.677266 3.405799 4.733211 1.107088 2.574478 4.847578 4.428648 6.228584 5.101638 3.106787 2.567442 6.380480 6.415080 3.083912 5.372194 1.787458 0.000000 3.559904 4.772935 5.405463 2.198032 5.995148 4.129637 5.245039 1.105432 3.777183 5.637375 4.773262 6.340822 4.886891 2.547506 2.492676 6.900207 6.502068 3.995112 5.893937 1.784186 1.786722 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/CRV:4.3,6.3/rA:22CCCCCC3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s5s6;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.5208997 1.4283676 1.1811664 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= 2926 NPrTT= 14406 LenC2= 2874 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.36D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.567594163463 -312.630335548065 -0.062741384602 -312.782676049043 -0.152340500978 -312.780641717461 0.002034331582 -312.784985232119 -0.004343514658 -312.785135659624 -0.000150427504 -312.785144313076 -0.000008653452 -312.785400083345 -0.000255770269 -312.785400493845 -0.000000410500 -312.785400491181 0.000000002664 -312.785400522385 -0.000000031204 -312.785400522819 -0.000000000434 -312.785400523065 -0.000000000246 -312.785400523074 -0.000000000009 -312.785400523076 -0.000000000001 -312.785400523 15 3.109605579775e+02 -1.485085781642e+03 4.811602709198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18353873. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18356041. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 1.22D+02 7.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 3.20D+01 2.12D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 6.83D-02 3.11D-02. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 5.32D-06 2.46D-04. 23 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 1.86D-10 1.38D-06. 2 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 3.22D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 289 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.494 -2.258 79.019 4.976 -0.818 66.623 161.204 -8.728 123.119 15.206 -2.859 112.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.200S 2017-07-11T21:26:10.000+02:00 -9.89521 -9.88971 -9.88891 -9.88574 -9.88526 -9.88520 -9.88328 -9.87660 -0.74962 -0.69353 -0.65832 -0.63946 -0.56071 -0.52954 -0.51876 -0.43646 -0.43373 -0.39992 -0.38365 -0.36563 -0.35585 -0.34560 -0.33635 -0.32570 -0.30503 -0.30216 -0.28650 -0.26467 -0.26232 -0.25188 -0.20115 -0.00660 0.09393 0.10353 0.11191 0.11716 0.12283 0.12763 0.14449 0.15410 0.15905 0.16576 0.16984 0.17783 0.18862 0.19746 0.20708 0.21284 0.21675 0.22339 0.23047 0.24369 0.27107 0.28253 0.28927 0.30223 0.31310 0.31764 0.32844 0.32984 0.34515 0.36566 0.38576 0.40021 0.41244 0.42208 0.44249 0.44878 0.46946 0.48636 0.48920 0.51740 0.53244 0.57648 0.60082 0.65896 0.67257 0.68864 0.71751 0.87750 0.89984 0.92855 0.95673 0.97303 0.98084 1.02454 1.04933 1.08154 1.09267 1.10531 1.13435 1.13791 1.14831 1.19506 1.20368 1.23156 1.31691 1.34653 1.42345 1.44797 22.40588 22.54886 22.57692 22.62998 22.66252 22.66579 22.68560 22.73807 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 C C C C C C C C H H H H H H H H H H H H H H -0.059740 -0.443842 -0.429907 -0.381603 -0.430284 -0.215139 -0.213768 -0.711955 0.193046 0.204613 0.193479 0.202641 0.207384 0.211588 0.195471 0.210033 0.210065 0.211219 0.197993 0.228123 0.205314 0.215269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.133305 -0.045750 -0.019881 0.025456 -0.010187 -0.003920 -0.015775 -0.063249 0.00000 -3.92019118e-02 -1.27470743e-01 -1.32910131e-02 1.00494463e+02 -2.25784210e+00 7.90185932e+01 4.97610921e+00 -8.18465822e-01 6.66225651e+01 -10.7074 -0.0007 -0.0006 -0.0003 21.9230 32.1099 81.5925 105.0922 186.3345 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 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