Gaussian 09 GINC-KIMIK2021 CBGUSER 000066088 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16412.inp" -scrdir="/scratch/" chk=000066088.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 2 10 3 4 5 8 6 9 7 11 7 12 13 14 15 16 17 18 19 20 21 22 1.3639 1.4254 1.3948 1.3948 1.395 1.4932 1.395 1.4934 1.3948 1.0867 1.3949 1.0868 1.086 1.0951 1.0943 1.0957 1.0943 1.095 1.0957 1.094 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 3 3 3 14 14 15 4 4 4 17 17 18 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 3 4 4 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 116.9731 119.9535 120.0447 120.0018 120.0014 120.8029 119.1958 120.0009 120.8277 119.1714 119.9979 120.8523 119.1496 119.9952 120.8561 119.1485 120.0028 120.0033 119.9939 111.222 110.295 111.3692 109.1866 106.6154 108.0232 110.2852 111.2222 111.3632 109.186 108.0326 106.6231 110.9383 110.9043 108.1534 109.8136 108.4759 108.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 2 2 2 1 1 4 4 1 1 3 3 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 2 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 3 4 20 21 22 5 8 5 8 6 9 6 9 7 11 7 11 14 15 16 14 15 16 7 12 7 12 17 18 19 17 18 19 6 13 6 13 5 13 5 13 -89.9976 89.9894 60.9232 -61.3965 179.7748 179.9932 -0.0605 0.0062 179.9525 -179.9838 -0.0239 0.0032 179.9632 -0.0155 -179.8722 -179.9627 0.1806 -41.3228 79.9755 -160.0951 138.624 -100.0778 19.8516 -0.0032 179.851 -179.9638 -0.1096 -80.1446 41.1464 159.9246 99.8157 -138.8933 -20.1151 0.0155 -179.9239 179.8747 -0.0648 -0.0062 179.9333 -179.8629 0.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 3570 NPrTT= 18012 LenC2= 3484 LenP2D= 12540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00855 0.01355 0.01612 0.01639 0.02153 0.02156 0.02156 0.02157 0.02168 0.02177 0.02230 0.02530 0.07253 0.07258 0.07285 0.07330 0.10180 0.10625 0.13362 0.15792 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16057 0.16186 0.16652 0.17859 0.22077 0.23451 0.24268 0.24953 0.24999 0.25104 0.33092 0.33962 0.34162 0.34169 0.34225 0.34236 0.34317 0.34342 0.34351 0.34456 0.34903 0.35145 0.35193 0.35430 0.37134 0.42519 0.42602 0.46170 0.46478 0.46490 0.47200 0.53802 RFO step: Lambda=-3.33335242D-08. 1 2 0.00080655 0.00000063 0.00000060 0.00000004 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 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 2.69700 2.78249 2.68680 2.68679 2.67825 2.86796 2.67829 2.86798 2.66882 2.07261 2.66878 2.07262 2.07064 2.08434 2.09403 2.08568 2.09404 2.08434 2.08569 2.09362 2.09360 2.08111 1.99330 2.07218 2.07245 2.13676 2.05697 2.10899 2.11717 2.05695 2.10907 2.11710 2.11057 2.07788 2.09471 2.11058 2.07785 2.09473 2.09445 2.09431 2.09431 1.93358 1.94602 1.93657 1.87103 1.90208 1.87208 1.94607 1.93352 1.93655 1.87117 1.87204 1.90203 1.94053 1.94065 1.84892 1.90380 1.91466 1.91467 -1.60339 1.60087 1.06406 -1.06092 -3.14007 -3.08519 0.04520 -0.00870 3.12169 3.08523 -0.04493 0.00875 -3.12141 -0.00134 3.13247 -3.13168 0.00213 -0.58749 1.49483 -2.70273 2.54251 -1.65836 0.42728 0.00124 -3.13243 3.13135 -0.00231 -1.49756 0.58492 2.70003 1.65586 -2.54485 -0.42974 0.01101 3.13651 -3.12272 0.00277 -0.01096 -3.13645 3.12263 -0.00287 0.00002 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00005 0.00006 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00017 -0.00002 -0.00002 0.00005 -0.00006 -0.00009 0.00015 -0.00006 -0.00009 0.00015 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 0.00000 0.00000 0.00000 -0.00016 -0.00007 0.00002 0.00003 0.00019 -0.00001 -0.00006 -0.00016 0.00002 0.00002 -0.00001 0.00019 0.00002 0.00002 -0.00001 -0.00017 0.00007 0.00008 0.00007 -0.00001 -0.00013 0.00006 -0.00003 0.00000 0.00000 0.00007 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00002 -0.00003 0.00001 -0.00003 0.00156 0.00144 0.00141 0.00156 0.00144 0.00141 -0.00002 0.00003 -0.00002 0.00003 -0.00137 -0.00149 -0.00133 -0.00137 -0.00149 -0.00133 -0.00010 -0.00007 -0.00005 -0.00002 0.00010 0.00007 0.00006 0.00002 0.00001 -0.00017 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00001 0.00001 -0.00006 -0.00002 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00006 0.00001 -0.00005 -0.00005 -0.00005 0.00002 0.00020 -0.00031 -0.00035 -0.00032 0.00001 -0.00020 -0.00018 -0.00039 -0.00001 0.00015 0.00018 0.00035 0.00012 0.00003 0.00033 0.00024 0.00032 0.00037 0.00041 0.00010 0.00016 0.00019 -0.00011 -0.00004 -0.00028 -0.00020 -0.00015 -0.00011 -0.00018 0.00002 0.00007 -0.00001 -0.00006 0.00004 0.00003 0.00013 0.00006 -0.00004 -0.00002 -0.00012 0.00000 -0.00028 0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00006 -0.00002 0.00013 -0.00003 -0.00007 0.00009 -0.00009 -0.00010 0.00019 -0.00009 -0.00012 0.00021 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00002 -0.00001 -0.00001 -0.00018 0.00001 0.00003 0.00004 0.00013 -0.00002 0.00001 -0.00017 0.00003 0.00003 -0.00002 0.00014 0.00010 0.00007 0.00000 -0.00022 0.00003 0.00003 0.00008 0.00019 -0.00044 -0.00028 -0.00035 0.00001 -0.00020 -0.00011 -0.00032 -0.00001 0.00015 0.00011 0.00027 0.00014 0.00000 0.00035 0.00021 0.00188 0.00182 0.00181 0.00167 0.00160 0.00160 -0.00013 -0.00001 -0.00030 -0.00018 -0.00152 -0.00159 -0.00152 -0.00134 -0.00142 -0.00134 -0.00016 -0.00003 -0.00002 0.00011 0.00016 0.00002 0.00004 -0.00010 2.69700 2.78221 2.68684 2.68683 2.67822 2.86793 2.67826 2.86794 2.66876 2.07263 2.66873 2.07263 2.07063 2.08434 2.09403 2.08567 2.09403 2.08434 2.08567 2.09367 2.09366 2.08109 1.99343 2.07215 2.07239 2.13685 2.05688 2.10889 2.11736 2.05686 2.10896 2.11731 2.11061 2.07780 2.09474 2.11062 2.07777 2.09477 2.09447 2.09430 2.09431 1.93340 1.94603 1.93661 1.87107 1.90222 1.87205 1.94608 1.93335 1.93658 1.87119 1.87201 1.90217 1.94062 1.94072 1.84892 1.90359 1.91469 1.91469 -1.60331 1.60106 1.06362 -1.06121 -3.14042 -3.08518 0.04500 -0.00881 3.12137 3.08522 -0.04478 0.00886 -3.12114 -0.00121 3.13246 -3.13133 0.00234 -0.58561 1.49664 -2.70091 2.54418 -1.65676 0.42888 0.00111 -3.13243 3.13105 -0.00249 -1.49908 0.58332 2.69851 1.65451 -2.54627 -0.43108 0.01085 3.13648 -3.12274 0.00289 -0.01080 -3.13643 3.12266 -0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.003591 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.341605e-08 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 2 10 3 4 5 8 6 9 7 11 7 12 13 14 15 16 17 18 19 20 21 22 1.4272 1.4724 1.4218 1.4218 1.4173 1.5177 1.4173 1.5177 1.4123 1.0968 1.4123 1.0968 1.0957 1.103 1.1081 1.1037 1.1081 1.103 1.1037 1.1079 1.1079 1.1013 -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 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 2 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 3 3 3 14 14 15 4 4 4 17 17 18 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 3 4 4 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 114.2076 118.7273 118.7429 122.4273 117.8557 120.8363 121.3048 117.8548 120.841 121.3009 120.9269 119.0538 120.0178 120.9274 119.0521 120.019 120.0031 119.9952 119.9953 110.7862 111.4988 110.9575 107.2023 108.9814 107.2622 111.5018 110.7825 110.956 107.2099 107.2598 108.9784 111.1839 111.1909 105.9355 109.0799 109.7017 109.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 2 2 2 1 1 4 4 1 1 3 3 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 2 2 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 3 4 20 21 22 5 8 5 8 6 9 6 9 7 11 7 11 14 15 16 14 15 16 7 12 7 12 17 18 19 17 18 19 6 13 6 13 5 13 5 -91.8676 91.7231 60.9661 -60.7864 -179.9125 -176.7684 2.5898 -0.4985 178.8597 176.7709 -2.5745 0.5015 -178.8439 -0.077 179.477 -179.4321 0.122 -33.6608 85.6473 -154.8548 145.6751 -95.0168 24.4811 0.0709 -179.4748 179.4131 -0.1326 -85.8038 33.5134 154.7003 94.8736 -145.8092 -24.6223 0.6311 179.7088 -178.9187 0.159 -0.6279 -179.7056 178.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.363946 0.000000 2.388670 1.394842 0.000000 2.389712 1.394778 2.415905 0.000000 3.660975 2.416050 1.394953 2.789776 0.000000 3.661669 2.416016 2.789749 1.394984 2.416005 0.000000 4.153701 2.789756 2.415966 2.416078 1.394794 1.394929 0.000000 2.842297 2.511655 1.493213 3.790041 2.491525 4.282866 3.776736 0.000000 2.844771 2.512033 3.790390 1.493355 4.283028 2.491365 3.776793 5.023310 0.000000 1.425450 2.378226 3.225180 3.226263 4.461190 4.461932 4.965349 3.440163 3.442217 0.000000 4.548382 3.406499 2.163702 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13214 0.85962 0.92902 0.88373 0.99807 1.38015 1.11593 0.15901 0.47413 0.33578 1.17430 0.81379 0.76513 0.31006 0.77913 0.96697 0.84493 0.04647 0.07591 0.18966 1.17434 0.81390 0.75859 0.34599 0.92750 0.91110 0.77611 -0.13317 -0.13355 0.21187 1.17434 0.81391 0.75857 0.34607 0.92751 0.91104 0.77615 -0.13368 -0.13294 0.21187 1.17435 0.81403 0.75180 0.53062 0.91839 0.93741 0.78140 0.07679 0.18531 0.24875 1.17435 0.81403 0.75179 0.53072 0.91840 0.93731 0.78140 0.07689 0.18473 0.24876 1.17437 0.81411 0.75530 0.50429 0.93884 0.92371 0.76515 0.15712 -0.04088 0.24198 1.17414 0.81430 0.72373 0.71787 0.93512 0.88959 0.93104 0.22989 0.17223 0.22901 1.17414 0.81430 0.72373 0.71786 0.93535 0.88938 0.93105 0.23045 0.17196 0.22896 1.17430 0.81432 0.74792 0.66669 0.88497 0.97317 0.80343 0.16221 0.18218 0.11448 0.52097 0.23941 0.52093 0.23950 0.52145 0.25041 0.51020 0.23946 0.51410 0.26288 0.51469 0.25986 0.51409 0.26274 0.51027 0.23936 0.51466 0.25986 0.51986 0.26614 0.51983 0.26603 0.51759 0.24724 0.5364 -0.0016 -1.5715 1.6605 -54.8052 -54.8847 -63.1568 0.0039 -3.0536 0.0054 2.8104 2.7309 -5.5412 0.0039 -3.0536 0.0054 -7.8229 0.0318 4.9797 -8.6202 -0.0012 -9.8121 2.1197 -0.0007 2.0526 0.0232 -839.0839 -862.2851 -128.8801 -0.0795 2.8871 -0.1007 -0.0197 6.1426 -0.0068 -292.5434 -186.6053 -168.5277 -0.0137 1.5933 0.0113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427189 0.000000 2.451319 1.421793 0.000000 2.451512 1.421787 2.492175 0.000000 3.733715 2.431707 1.417266 2.846921 0.000000 3.733852 2.431709 2.846910 1.417288 2.446158 0.000000 4.233855 2.807796 2.461822 2.461830 1.412278 1.412258 0.000000 2.886728 2.556735 1.517657 3.878095 2.558736 4.364439 3.858175 0.000000 2.887171 2.556798 3.878144 1.517667 4.364458 2.558714 3.858152 5.110602 0.000000 1.472428 2.434804 3.291610 3.290530 4.545684 4.544911 5.056856 3.491188 3.489345 0.000000 4.618633 3.426935 2.172862 3.943645 1.096780 3.440038 2.178817 2.759232 5.461121 5.368862 0.000000 4.618812 3.426927 3.943634 2.172863 3.440050 1.096781 2.178813 5.461103 2.759148 5.367702 4.345989 0.000000 5.329388 3.903520 3.451653 3.451663 2.177709 2.177692 1.095734 4.735018 4.734981 6.126038 2.508751 2.508753 0.000000 2.543986 2.723325 2.169785 4.115388 3.404527 4.857326 4.583117 1.102985 5.127681 3.255566 3.722683 5.931529 5.529765 0.000000 3.245322 3.065670 2.182625 4.370142 3.134352 4.888117 4.396878 1.108114 5.533880 3.365731 3.258455 5.967777 5.243796 1.779728 0.000000 3.908766 3.436088 2.172477 4.635121 2.696877 4.871175 4.090679 1.103694 5.966298 4.594104 2.474777 5.946400 4.788365 1.796283 1.780984 0.000000 3.247821 3.066900 4.371136 2.182674 4.888361 3.133377 4.396293 5.535241 1.108117 3.365938 5.968033 3.256631 5.242835 5.604450 5.753421 6.471452 0.000000 2.543156 2.722699 4.114935 2.169747 4.857243 3.404967 4.583387 5.126939 1.102983 3.251617 5.931452 3.723405 5.530200 4.906025 5.601621 6.018998 1.779816 0.000000 3.908452 3.435698 4.634753 2.172470 4.871040 2.697273 4.090844 5.965733 1.103697 4.592182 5.946241 2.475581 4.788670 6.018565 6.470082 6.726254 1.780963 1.796251 0.000000 2.138798 2.738256 3.130368 3.780241 4.349623 4.829822 5.064953 3.036381 4.293161 1.107896 5.009092 5.737821 6.085729 2.997763 2.594805 4.107407 4.137375 4.220713 5.384891 0.000000 2.138877 2.737011 3.779828 3.127678 4.828826 4.346939 5.063003 4.293788 3.033321 1.107887 5.737211 5.005987 6.083691 4.223630 4.136472 5.385300 2.593787 2.993013 4.104712 1.804800 0.000000 2.066701 3.337998 4.186801 4.185196 5.515485 5.514291 6.070826 4.149601 4.146495 1.101274 6.305843 6.303983 7.153852 3.656133 4.022677 5.222023 4.021632 3.650699 5.218438 1.806346 1.806347 0.000000 1.6151756 1.4257100 0.8061961 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= 123 123 124 124 124 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 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= 3570 NPrTT= 18012 LenC2= 3482 LenP2D= 12456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.580534282264 -424.657211808519 -0.076677526255 -424.781412237612 -0.124200429093 -424.781788045591 -0.000375807979 -424.786639865203 -0.004851819612 -424.786864881534 -0.000225016330 -424.786869109426 -0.000004227893 -424.786869914215 -0.000000804789 -424.786777874886 0.000092039329 -424.786778158836 -0.000000283950 -424.786778138532 0.000000020304 -424.786778183783 -0.000000045251 -424.786778184853 -0.000000001070 -424.786778184957 -0.000000000104 -424.786778184990 -0.000000000033 -424.786778185 15 4.233183451746e+02 -2.039466853898e+03 6.661013367607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31107155. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11030282e-01 -6.24658406e-04 -6.18275650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027397823 -0.000083413 0.030443829 -0.023379597 0.000135474 -0.008905421 -0.000530766 0.020075570 0.001958354 -0.000488329 -0.020202643 0.001852000 -0.009562269 -0.000024471 -0.000684558 -0.009644011 0.000186843 -0.000668936 -0.012642670 -0.000098811 -0.003249941 0.003044511 0.007178238 0.005466598 0.002981705 -0.007081633 0.005475755 0.010534112 -0.000123970 -0.009886468 -0.000776655 0.006808813 0.000340659 -0.000777046 -0.006769494 0.000348922 -0.006884534 0.000018848 -0.001024023 0.007179043 -0.000879702 0.001228780 0.006370496 0.004775141 -0.004899067 -0.004229384 0.003859527 -0.001390447 0.006306709 -0.004811141 -0.004938273 0.007242785 0.000841135 0.001283339 -0.004220208 -0.003834374 -0.001374414 -0.001173603 0.006623812 -0.007648827 -0.001106081 -0.006607582 -0.007609739 0.004357971 0.000013832 0.003881879 0.030443829 0.008350043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.796410040153 -424.796562664089 -0.000152623936 -424.796561113401 0.000001550687 -424.796563088319 -0.000001974917 -424.796441260710 0.000121827609 -424.796441552283 -0.000000291573 -424.796441485255 0.000000067028 -424.796441576031 -0.000000090776 -424.796441576601 -0.000000000570 -424.796441576789 -0.000000000188 -424.796441576797 -0.000000000008 -424.796441577 11 4.225705137355e+02 -2.020024879173e+03 6.568857778782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105370. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.768379 -9.945632 -9.940844 -9.910359 -9.910333 -9.898573 -9.897192 -9.897152 -9.886350 -9.886331 -0.942727 -0.771185 -0.705288 -0.679922 -0.638941 -0.608428 -0.601460 -0.521357 -0.516871 -0.455765 -0.427866 -0.413137 -0.401149 -0.382289 -0.373349 -0.362989 -0.361417 -0.353657 -0.352056 -0.323494 -0.317036 -0.300115 -0.297713 -0.276963 -0.213919 -0.207977 -0.203805 -0.028363 -0.028244 0.047894 0.085252 0.102868 0.104828 0.106488 0.132431 0.139581 0.140317 0.147895 0.163601 0.168085 0.169894 0.175662 0.177110 0.178864 0.197244 0.211165 0.223338 0.233069 0.245619 0.255828 0.267436 0.274173 0.284687 0.308992 0.318541 0.319610 0.348058 0.353641 0.353747 0.377922 0.379866 0.389685 0.390275 0.418363 0.422709 0.441457 0.441877 0.453545 0.454317 0.469913 0.481371 0.549085 0.561179 0.588915 0.618968 0.639390 0.642256 0.709249 0.725581 0.786931 0.845600 0.867754 0.871092 0.910810 0.911715 0.932905 0.964536 0.973751 1.017447 1.057694 1.075485 1.090321 1.099337 1.116504 1.154056 1.158324 1.159412 1.187779 1.191745 1.246267 1.267172 1.308083 1.446032 1.731737 22.301907 22.521219 22.557966 22.594246 22.628136 22.638487 22.685286 22.692759 22.798235 41.565113 29.117667 15.955470 15.958775 15.954169 15.956573 15.955826 15.954826 15.955508 15.956055 15.956208 2.499592 1.537653 1.497699 1.611841 1.513655 1.511254 1.552855 1.564246 1.457591 1.412498 1.225662 1.324844 1.199573 1.110249 1.361685 1.067264 0.996024 1.237286 1.067626 1.179178 1.427725 1.456261 1.148208 1.715341 2.206441 1.259280 1.422648 1.412191 1.512057 1.777750 1.392649 1.399611 1.056393 1.342400 1.135404 1.037579 1.026976 1.169310 1.015014 1.100113 1.296805 1.789663 1.278414 1.019352 0.868455 1.648445 1.061048 1.078864 1.251534 1.156486 1.371608 1.394274 1.734233 1.343133 2.369791 1.302267 1.331702 2.256490 1.548582 1.870001 2.401735 1.407866 1.491097 1.696230 2.281629 2.035098 2.081209 1.843532 1.756429 1.593784 2.099540 2.361057 1.676852 2.109968 2.628882 3.044107 1.974361 2.044922 2.893034 2.240501 2.708277 2.870755 2.736478 3.133762 3.021051 2.963554 2.954806 2.882640 2.946438 2.603913 2.665216 2.692837 2.732046 2.575637 2.869956 2.653705 2.651453 2.689005 2.898521 2.625443 2.563930 2.621688 2.871776 5.419004 57.410133 57.392834 57.408296 57.411821 57.399682 57.393469 57.394141 57.390072 57.383092 105.841948 4.225705137355D+02 PT759.500S 2017-05-31T01:42:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.267576 0.033645 0.347312 0.347162 -0.418859 -0.418379 -0.233991 -0.816929 -0.817194 -0.523663 0.239619 0.239569 0.228140 0.250344 0.223021 0.225455 0.223171 0.250363 0.225485 0.213998 0.214134 0.235171 0.00000 -9.89857 -9.89719 -9.89715 -9.88635 -9.88633 -0.94273 -0.77119 -0.70529 -0.67992 -0.63894 -0.60843 -0.60146 -0.52136 -0.51687 -0.45577 -0.42787 -0.41314 -0.40115 -0.38229 -0.37335 -0.36299 -0.36142 -0.35366 -0.35206 -0.32349 -0.31704 -0.30011 -0.29771 -0.27696 -0.21392 -0.20798 -0.20380 -0.02836 -0.02824 0.04789 0.08525 0.10287 0.10483 0.10649 0.13243 0.13958 0.14032 0.14789 0.16360 0.16809 0.16989 0.17566 0.17711 0.17886 0.19724 0.21116 0.22334 0.23307 0.24562 0.25583 0.26744 0.27417 0.28469 0.30899 0.31854 0.31961 0.34806 0.35364 0.35375 0.37792 0.37987 0.38969 0.39027 0.41836 0.42271 0.44146 0.44188 0.45355 0.45432 0.46991 0.48137 0.54909 0.56118 0.58892 0.61897 0.63939 0.64226 0.70925 0.72558 0.78693 0.84560 0.86775 0.87109 0.91081 0.91172 0.93291 0.96454 0.97375 1.01745 1.05769 1.07548 1.09032 1.09934 1.11650 1.15406 1.15832 1.15941 1.18778 1.19174 1.24627 1.26717 1.30808 1.44603 1.73174 22.30191 22.52122 22.55797 22.59425 22.62814 22.63849 22.68529 22.69276 22.79824 41.56511 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 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 -18.76838 -9.94563 -9.94084 -9.91036 -9.91033 -9.89857 -9.89719 -9.89715 -9.88635 -9.88633 -0.94273 -0.77119 -0.70529 -0.67992 -0.63894 -0.60843 -0.60146 -0.52136 -0.51687 -0.45577 -0.42787 -0.41314 -0.40115 -0.38229 -0.37335 -0.36299 -0.36142 -0.35366 -0.35206 -0.32349 -0.31704 -0.30011 -0.29771 -0.27696 -0.21392 -0.20798 -0.20380 -0.02836 -0.02824 0.04789 0.08525 0.10287 0.10483 0.10649 0.13243 0.13958 0.14032 0.14789 0.16360 0.16809 0.16989 0.17566 0.17711 0.17886 0.19724 0.21116 0.22334 0.23307 0.24562 0.25583 0.26744 0.27417 0.28469 0.30899 0.31854 0.31961 0.34806 0.35364 0.35375 0.37792 0.37987 0.38969 0.39027 0.41836 0.42271 0.44146 0.44188 0.45355 0.45432 0.46991 0.48137 0.54909 0.56118 0.58892 0.61897 0.63939 0.64226 0.70925 0.72558 0.78693 0.84560 0.86775 0.87109 0.91081 0.91172 0.93291 0.96454 0.97375 1.01745 1.05769 1.07548 1.09032 1.09934 1.11650 1.15406 1.15832 1.15941 1.18778 1.19174 1.24627 1.26717 1.30808 1.44603 1.73174 22.30191 22.52122 22.55797 22.59425 22.62814 22.63849 22.68529 22.69276 22.79824 41.56511 0.58058 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12289 0.02305 -0.00001 -0.01145 0.01837 0.00000 0.03621 0.03035 0.00000 -0.01650 -0.00001 -0.00191 -0.01633 -0.00001 0.00615 0.00764 0.00003 -0.00001 -0.00552 -0.00001 0.02563 0.00001 0.00371 -0.02649 -0.00011 -0.00007 0.01860 -0.00002 0.01384 -0.05621 0.00521 0.00691 0.00000 -0.00588 -0.00923 -0.00004 0.00000 -0.00057 -0.01856 0.00024 0.01049 0.02350 0.00550 0.00004 0.00003 -0.01341 0.00000 0.01847 0.00003 0.00548 -0.00003 -0.01367 -0.00105 0.00923 0.01402 -0.00001 0.01663 0.00456 0.00029 0.00788 0.00003 -0.00154 0.00008 0.00187 -0.00002 -0.00003 -0.00632 -0.00735 -0.00020 0.00002 0.00199 0.00000 0.00088 -0.01293 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0.26997 -0.00257 -0.27788 0.00100 -0.00022 -0.68741 -1.03379 -0.01654 0.00865 -0.58493 1.17489 -0.00195 0.05035 -0.16600 0.00508 -1.20553 0.00291 1.14055 1.12768 0.70616 0.03989 -0.45238 -0.50358 -0.00410 0.00088 0.27939 0.00198 -0.13914 0.39279 -0.04961 -0.12245 -0.05522 -0.00005 -0.00002 -0.00101 0.01007 -0.00009 -0.00934 0.04860 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85944 0.93962 0.91341 0.96885 1.37432 1.08501 0.19061 0.48331 0.34730 1.17444 0.81380 0.76220 0.40395 0.75378 0.94853 0.82743 0.04149 0.06292 0.20200 1.17441 0.81396 0.75650 0.39053 0.91284 0.89706 0.76899 -0.14184 -0.13091 0.21533 1.17441 0.81396 0.75649 0.39054 0.91283 0.89704 0.76903 -0.14215 -0.13061 0.21537 1.17439 0.81407 0.75136 0.54859 0.90784 0.93014 0.77446 0.06752 0.17076 0.25275 1.17439 0.81407 0.75136 0.54861 0.90789 0.93009 0.77446 0.06777 0.17028 0.25273 1.17441 0.81416 0.75465 0.51557 0.93219 0.91151 0.76384 0.14943 -0.02639 0.24563 1.17419 0.81433 0.72194 0.73090 0.92829 0.87986 0.92470 0.23333 0.17437 0.22885 1.17419 0.81433 0.72193 0.73097 0.92852 0.87969 0.92466 0.23372 0.17411 0.22879 1.17438 0.81432 0.74667 0.68421 0.86725 0.96146 0.79577 0.16248 0.18999 0.11830 0.51631 0.25201 0.51631 0.25202 0.51632 0.26065 0.50628 0.23818 0.50822 0.26907 0.51068 0.26630 0.50821 0.26907 0.50628 0.23816 0.51067 0.26624 0.51362 0.27049 0.51363 0.27043 0.51405 0.25329 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 O C C C C C C C C C H H H H H H H H H H H H -0.294188 0.009469 0.343128 0.343092 -0.391886 -0.391658 -0.235002 -0.810752 -0.810896 -0.514829 0.231677 0.231670 0.223032 0.255545 0.222713 0.223023 0.222716 0.255555 0.223096 0.215892 0.215943 0.232661 0.00000 1.78159833e-01 -1.17008482e-03 -6.41080128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4528 -0.0030 -1.6295 1.6912 -54.5293 -54.3210 -63.8318 -0.0043 -3.2354 0.0062 3.0314 3.2397 -6.2711 -0.0043 -3.2354 0.0062 -6.2020 0.0261 5.1511 -7.6498 -0.0327 -9.5080 2.6371 -0.0126 1.9533 0.0189 -866.9877 -884.6642 -131.7990 -0.0551 0.8379 0.1067 -0.0464 0.5882 -0.0482 -302.1104 -193.9361 -174.6578 -0.0333 -1.4754 0.0701 0 -424.7964416 6.919E-9 2.405E-5 2.2537587,2.4086328,-4.6623916,-0.0031867,-2.4054592,0.0045806 C01 [X(C9H12O1)] 0.1781598 -0.0011701 -0.6410801 @ 0.000065689 -0.000015109 -0.000068180 -0.000033254 0.000008325 -0.000007334 -0.000008501 0.000052809 -0.000002883 -0.000010320 -0.000054970 0.000001341 -0.000002817 -0.000050546 -0.000015219 -0.000000974 0.000050292 -0.000012402 0.000016211 0.000001706 0.000020501 0.000001299 -0.000001133 0.000007469 0.000001777 0.000003771 0.000007536 -0.000037866 0.000007175 0.000111657 0.000003688 0.000006554 -0.000004307 0.000003768 -0.000006067 -0.000004596 0.000002787 0.000000400 -0.000007702 0.000004691 -0.000015299 -0.000000096 0.000000077 0.000001926 0.000006717 -0.000002513 -0.000002943 -0.000005087 0.000001881 -0.000000889 0.000006731 0.000003883 0.000013860 -0.000000229 -0.000003624 0.000002378 -0.000007422 -0.000002175 -0.000000042 -0.000017785 0.000000131 -0.000003922 -0.000015031 -0.000003837 0.000001723 0.000006321 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066088 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28396.inp" -scrdir="/scratch/" chk=000066088-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 000066088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.000116 0.000024 0.009566 0.003268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.058339e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.7721790917 124 288 124 37 37 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 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427188 0.000000 2.451319 1.421793 0.000000 2.451511 1.421787 2.492174 0.000000 3.733714 2.431707 1.417266 2.846922 0.000000 3.733851 2.431708 2.846909 1.417289 2.446158 0.000000 4.233854 2.807795 2.461821 2.461830 1.412278 1.412258 0.000000 2.886728 2.556735 1.517657 3.878094 2.558735 4.364439 3.858174 0.000000 2.887170 2.556798 3.878144 1.517667 4.364459 2.558714 3.858152 5.110601 0.000000 1.472428 2.434805 3.291610 3.290530 4.545684 4.544911 5.056856 3.491188 3.489345 0.000000 4.618633 3.426936 2.172862 3.943646 1.096780 3.440039 2.178817 2.759232 5.461122 5.368862 0.000000 4.618811 3.426927 3.943634 2.172863 3.440050 1.096780 2.178813 5.461103 2.759148 5.367702 4.345989 0.000000 5.329388 3.903520 3.451653 3.451663 2.177710 2.177693 1.095735 4.735018 4.734981 6.126038 2.508751 2.508753 0.000000 2.543986 2.723325 2.169785 4.115388 3.404527 4.857326 4.583116 1.102985 5.127681 3.255566 3.722684 5.931529 5.529765 0.000000 3.245322 3.065670 2.182624 4.370141 3.134351 4.888116 4.396877 1.108114 5.533879 3.365731 3.258454 5.967776 5.243795 1.779728 0.000000 3.908766 3.436088 2.172476 4.635120 2.696877 4.871175 4.090679 1.103694 5.966298 4.594104 2.474777 5.946400 4.788365 1.796283 1.780984 0.000000 3.247820 3.066899 4.371136 2.182674 4.888361 3.133376 4.396292 5.535240 1.108116 3.365938 5.968033 3.256631 5.242835 5.604449 5.753420 6.471452 0.000000 2.543155 2.722698 4.114935 2.169746 4.857243 3.404966 4.583386 5.126938 1.102982 3.251617 5.931452 3.723404 5.530199 4.906024 5.601620 6.018997 1.779815 0.000000 3.908451 3.435698 4.634753 2.172470 4.871041 2.697273 4.090845 5.965733 1.103698 4.592182 5.946242 2.475581 4.788670 6.018566 6.470082 6.726254 1.780962 1.796251 0.000000 2.138798 2.738256 3.130368 3.780240 4.349622 4.829821 5.064952 3.036380 4.293161 1.107895 5.009092 5.737820 6.085729 2.997763 2.594805 4.107406 4.137375 4.220713 5.384891 0.000000 2.138877 2.737011 3.779828 3.127678 4.828826 4.346939 5.063003 4.293788 3.033321 1.107886 5.737211 5.005988 6.083692 4.223629 4.136472 5.385300 2.593787 2.993013 4.104713 1.804799 0.000000 2.066702 3.337997 4.186801 4.185195 5.515484 5.514291 6.070825 4.149601 4.146495 1.101274 6.305843 6.303983 7.153852 3.656132 4.022676 5.222022 4.021632 3.650699 5.218437 1.806345 1.806346 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6151757 1.4257102 0.8061962 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= 3570 NPrTT= 18012 LenC2= 3482 LenP2D= 12456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.608442291503 -424.675449418937 -0.067007127434 -424.786888944822 -0.111439525885 -424.789748978917 -0.002860034095 -424.796277316109 -0.006528337192 -424.796550149251 -0.000272833141 -424.796556739157 -0.000006589906 -424.796558402108 -0.000001662951 -424.796443103135 0.000115298973 -424.796443372160 -0.000000269024 -424.796443352387 0.000000019773 -424.796443416192 -0.000000063805 -424.796443418230 -0.000000002038 -424.796443418363 -0.000000000133 -424.796443418415 -0.000000000052 -424.796443418417 -0.000000000003 -424.796443418 16 4.225705175844e+02 -2.020024970451e+03 6.568858303566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105578. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31105329. 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= 7750 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= 4.67D-15 1.45D-09 XBig12= 1.99D+02 8.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 4.63D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.45D-01 5.89D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 2.92D-05 6.67D-04. 36 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 2.79D-09 9.13D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 2.48D-13 7.18D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 1.96D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.509 -0.003 116.531 3.592 -0.005 57.047 215.661 -0.019 209.656 15.664 -0.034 92.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.800S 2017-05-31T01:46:06.000+02:00 -18.76838 -9.94563 -9.94084 -9.91036 -9.91033 -9.89857 -9.89719 -9.89715 -9.88635 -9.88633 -0.94273 -0.77119 -0.70529 -0.67992 -0.63894 -0.60843 -0.60146 -0.52136 -0.51687 -0.45576 -0.42787 -0.41314 -0.40115 -0.38229 -0.37335 -0.36299 -0.36142 -0.35366 -0.35206 -0.32349 -0.31704 -0.30011 -0.29771 -0.27696 -0.21392 -0.20798 -0.20380 -0.02836 -0.02824 0.04790 0.08525 0.10287 0.10483 0.10649 0.13243 0.13958 0.14032 0.14790 0.16360 0.16809 0.16990 0.17566 0.17711 0.17886 0.19724 0.21116 0.22334 0.23307 0.24562 0.25583 0.26744 0.27418 0.28469 0.30899 0.31854 0.31961 0.34806 0.35364 0.35375 0.37792 0.37987 0.38968 0.39027 0.41837 0.42271 0.44145 0.44188 0.45355 0.45431 0.46991 0.48137 0.54909 0.56119 0.58892 0.61897 0.63939 0.64225 0.70925 0.72558 0.78693 0.84560 0.86775 0.87109 0.91081 0.91172 0.93291 0.96454 0.97376 1.01745 1.05769 1.07549 1.09032 1.09934 1.11651 1.15406 1.15832 1.15941 1.18778 1.19175 1.24627 1.26717 1.30808 1.44603 1.73174 22.30191 22.52122 22.55797 22.59425 22.62814 22.63849 22.68529 22.69276 22.79824 41.56511 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 O C C C C C C C C C H H H H H H H H H H H H -0.294189 0.009461 0.343134 0.343078 -0.391883 -0.391655 -0.235001 -0.810759 -0.810905 -0.514820 0.231677 0.231670 0.223031 0.255548 0.222716 0.223025 0.222722 0.255561 0.223098 0.215889 0.215942 0.232659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.294189 0.009461 0.343134 0.343078 -0.160207 -0.159985 -0.011970 -0.109471 -0.109523 0.149671 0.00000 -1.83588622e-01 -6.18593332e-04 6.39544240e-01 1.18509090e+02 -3.04594735e-03 1.16531163e+02 3.59204374e+00 -5.25108876e-03 5.70469676e+01 -24.1318 -0.0008 -0.0006 -0.0004 10.6883 12.0823 34.4394 86.9126 93.7870 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 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 29.9726 86.8807 93.4850 106.3866 144.2489 189.1062 220.8593 267.9427 303.2479 347.8857 464.7464 477.9654 510.7687 537.7436 565.6609 634.0557 757.8568 775.9516 784.5180 897.0457 916.3863 959.8012 970.6228 978.0243 1031.6223 1045.1084 1047.5198 1088.0823 1113.4950 1146.5454 1170.4781 1174.4317 1256.0813 1272.1909 1366.8078 1393.2309 1394.5590 1413.5192 1448.5119 1454.6550 1455.8514 1463.3811 1464.2552 1469.7550 1484.4299 1488.7537 1596.8775 1603.8523 2953.4540 2973.4741 2974.2644 3037.3036 3056.4860 3056.6720 3097.1726 3097.5089 3107.7137 3117.0165 3126.0601 3153.8146 1.7014 1.0369 1.2964 3.0317 1.0658 3.0802 3.0336 2.6797 3.7969 3.4452 3.4326 5.4379 3.0718 5.5842 3.4305 4.4155 4.3759 1.3751 3.5091 1.3149 2.5295 7.1405 1.3590 1.6128 1.8168 1.5450 1.5212 1.7757 1.2426 1.4844 3.6993 1.1580 1.5971 3.2390 7.4036 1.2404 1.2688 1.6037 1.4224 2.0628 1.0693 1.0585 1.0565 1.1156 1.1903 1.1694 5.6150 7.5170 1.0315 1.0410 1.0409 1.1037 1.0919 1.0918 1.1000 1.0999 1.1005 1.0856 1.0920 1.0991 0.0009 0.0046 0.0067 0.0202 0.0131 0.0649 0.0872 0.1134 0.2057 0.2457 0.4368 0.7319 0.4722 0.9514 0.6467 1.0459 1.4808 0.4878 1.2725 0.6234 1.2515 3.8756 0.7544 0.9089 1.1392 0.9942 0.9835 1.2386 0.9077 1.1497 2.9861 0.9411 1.4846 3.0886 8.1490 1.4186 1.4538 1.8879 1.7584 2.5717 1.3353 1.3356 1.3346 1.4199 1.5454 1.5271 8.4362 11.3926 5.3010 5.4230 5.4250 5.9987 6.0098 6.0100 6.2172 6.2179 6.2620 6.2146 6.2873 6.4414 4.1070 0.5549 0.7378 0.7803 0.3637 8.3169 0.0014 2.8645 9.4812 7.7286 1.2879 1.5449 0.3681 0.0482 1.4572 2.7563 2.4822 41.8207 23.4493 0.1995 2.6166 43.7385 1.7284 4.1710 6.6950 12.5157 3.4216 39.7495 0.0536 5.7835 82.7800 1.1088 1.1975 9.5799 0.3848 22.2806 5.3790 11.5704 13.6326 0.7497 7.0027 27.8470 4.0192 5.0039 14.9568 51.6573 1.5971 2.8449 62.9511 49.2418 19.5730 56.5147 6.3214 41.4986 5.2223 16.3164 30.5046 0.0531 28.3050 31.6463 8 6 6 6 6 6 6 6 6 6 1 1 1 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