Gaussian 09 GINC-KIMIK2021 CBGUSER 000100908 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6315.inp" -scrdir="/scratch/" chk=000100908.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 000100908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 9 11 3 4 5 6 9 7 12 8 13 14 15 16 10 17 10 18 19 20 21 22 23 1.3692 1.4181 1.4547 1.3949 1.3948 1.5193 1.3591 1.3948 1.0867 1.3949 1.0863 1.0951 1.0949 1.0957 1.3948 1.0862 1.3949 1.0861 1.0834 1.0861 1.0956 1.0959 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 6 2 2 7 2 2 8 3 3 3 14 14 15 4 4 10 5 5 10 1 1 3 7 7 8 1 1 1 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 4 5 5 6 9 9 7 12 12 8 13 13 14 15 16 15 16 16 10 17 17 10 18 18 3 19 19 8 20 20 21 22 23 22 23 23 111.1863 119.9958 120.0041 120.0001 118.4603 121.4093 120.126 120.0021 122.4264 117.5526 120.0058 122.1492 117.8412 112.1611 110.798 110.6709 107.3664 106.6265 109.0507 119.9946 120.0379 119.9665 119.9903 120.0371 119.9725 125.2387 111.7944 122.9229 120.0072 120.0001 119.9927 111.0308 111.2049 108.1221 110.3469 107.9484 108.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 9 9 9 2 2 6 6 2 2 12 12 2 2 13 13 4 4 17 17 5 5 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 3 19 21 22 23 6 9 6 9 7 12 7 12 8 13 8 13 14 15 16 14 15 16 1 19 1 19 10 17 10 17 10 18 10 18 8 20 8 20 7 20 7 20 150.0055 -32.3589 66.5553 -56.7252 -175.2015 -150.756 30.0078 29.2016 -150.0346 179.9715 1.5925 0.0139 -178.3651 -179.9647 0.7531 -0.0071 -179.2893 166.0519 -73.984 47.1127 -14.7018 105.2623 -133.641 179.518 2.1335 0.2943 -177.0901 -0.0102 -179.6519 178.4466 -1.1952 -0.0035 -179.855 179.3092 -0.5423 -0.0004 -179.9397 179.6416 -0.2978 0.0072 179.9466 179.8588 -0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3875 LenP2D= 13607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.16D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00267 0.00493 0.00866 0.01464 0.01942 0.02154 0.02156 0.02157 0.02158 0.02159 0.02163 0.02167 0.02195 0.02601 0.03435 0.07064 0.07079 0.10169 0.10702 0.14599 0.15696 0.15935 0.15996 0.15998 0.16000 0.16007 0.16030 0.16043 0.16150 0.16243 0.16627 0.21680 0.22004 0.22026 0.23415 0.24231 0.25209 0.25777 0.29724 0.31532 0.34101 0.34158 0.34182 0.34219 0.34306 0.34412 0.35190 0.35260 0.35270 0.35295 0.35335 0.36061 0.36636 0.40883 0.42173 0.43202 0.46046 0.46537 0.47047 0.48424 0.51060 0.53298 RFO step: Lambda=-1.35850663D-08. 1 2 3 0.00211310 0.00000246 0.00000000 0.00000161 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D42 D43 2.65233 2.77267 2.81057 2.69963 2.69433 2.87088 2.58536 2.66243 2.07126 2.66783 2.06919 2.08019 2.09351 2.08989 2.67560 2.07182 2.66999 2.07157 2.07650 2.07032 2.09272 2.09369 2.07891 2.00778 2.13896 2.09811 2.04601 2.08450 2.10599 2.09243 2.11794 2.09202 2.07267 2.11920 2.08638 2.07754 1.92910 1.94489 1.93918 1.87804 1.89776 1.87260 2.10365 2.08702 2.09235 2.10253 2.08667 2.09398 2.11753 2.01817 2.14736 2.07665 2.10238 2.10406 1.93911 1.94011 1.84515 1.91311 1.91350 1.91168 -3.06379 0.06110 1.09926 -1.03628 -3.10928 -2.79744 0.36924 0.32854 -2.78797 -3.12686 0.05111 0.02991 -3.07531 3.13229 0.00317 -0.02410 3.12996 3.00334 -1.19243 0.89485 -0.16313 1.92428 -2.27163 -3.11789 0.04167 0.04890 -3.07473 -0.01563 -3.13765 3.08998 -0.03204 0.00394 -3.13637 3.13313 -0.00718 -0.00554 -3.13281 3.11642 -0.01085 0.01131 3.13856 -3.13157 -0.00432 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00001 -0.00004 -0.00003 0.00009 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00004 -0.00011 0.00006 0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00003 0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00006 -0.00017 0.00003 0.00000 -0.00003 -0.00008 -0.00004 0.00004 0.00009 0.00001 -0.00002 0.00262 0.00301 0.00046 0.00043 0.00045 0.00083 0.00072 0.00083 0.00072 -0.00006 -0.00007 -0.00006 -0.00007 0.00004 0.00006 0.00004 0.00006 -0.00025 -0.00024 -0.00020 -0.00014 -0.00012 -0.00008 0.00063 0.00020 0.00051 0.00008 0.00002 0.00005 0.00003 0.00005 0.00001 0.00004 -0.00001 0.00002 0.00003 0.00007 0.00001 0.00004 -0.00005 -0.00008 -0.00008 -0.00012 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00016 0.00016 -0.00002 -0.00011 0.00013 -0.00003 -0.00005 0.00008 -0.00003 0.00001 -0.00001 -0.00004 0.00010 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00002 -0.00008 0.00003 0.00008 -0.00063 -0.00081 -0.00058 -0.00044 -0.00052 0.00123 0.00141 0.00123 0.00140 0.00007 0.00018 0.00008 0.00018 -0.00007 -0.00001 -0.00007 -0.00001 -0.00034 -0.00041 -0.00044 -0.00052 -0.00058 -0.00061 -0.00017 0.00002 0.00001 0.00020 -0.00004 0.00000 -0.00015 -0.00011 0.00004 0.00002 -0.00002 -0.00005 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00009 0.00010 0.00003 -0.00005 -0.00003 0.00006 -0.00002 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00018 0.00008 0.00010 -0.00004 -0.00015 0.00019 -0.00004 -0.00008 0.00012 -0.00006 0.00000 0.00006 -0.00003 -0.00002 -0.00004 -0.00002 0.00007 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00008 -0.00020 0.00005 0.00000 -0.00005 -0.00007 -0.00009 0.00006 0.00001 0.00004 0.00006 0.00198 0.00220 -0.00012 -0.00002 -0.00007 0.00207 0.00212 0.00206 0.00212 0.00001 0.00011 0.00001 0.00012 -0.00003 0.00006 -0.00003 0.00005 -0.00059 -0.00064 -0.00063 -0.00066 -0.00071 -0.00070 0.00046 0.00022 0.00052 0.00029 -0.00001 0.00005 -0.00012 -0.00006 0.00005 0.00006 -0.00003 -0.00002 0.00003 0.00008 -0.00003 0.00002 -0.00005 -0.00010 -0.00006 -0.00011 2.65225 2.77276 2.81059 2.69959 2.69430 2.87094 2.58534 2.66249 2.07127 2.66783 2.06920 2.08021 2.09351 2.08986 2.67558 2.07181 2.67002 2.07157 2.07656 2.07032 2.09270 2.09369 2.07891 2.00781 2.13878 2.09819 2.04611 2.08445 2.10584 2.09262 2.11790 2.09194 2.07278 2.11914 2.08638 2.07760 1.92907 1.94487 1.93913 1.87803 1.89783 1.87263 2.10361 2.08703 2.09237 2.10253 2.08669 2.09396 2.11765 2.01825 2.14716 2.07670 2.10238 2.10401 1.93904 1.94002 1.84521 1.91312 1.91355 1.91173 -3.06181 0.06330 1.09914 -1.03630 -3.10935 -2.79537 0.37136 0.33060 -2.78585 -3.12685 0.05122 0.02992 -3.07519 3.13227 0.00323 -0.02413 3.13001 3.00275 -1.19307 0.89422 -0.16379 1.92358 -2.27233 -3.11742 0.04189 0.04943 -3.07444 -0.01564 -3.13760 3.08986 -0.03210 0.00399 -3.13631 3.13310 -0.00720 -0.00551 -3.13273 3.11639 -0.01083 0.01126 3.13847 -3.13163 -0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.007583 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.720598e-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 R23 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 9 11 3 4 5 6 9 7 12 8 13 14 15 16 10 17 10 18 19 20 21 22 23 1.4036 1.4672 1.4873 1.4286 1.4258 1.5192 1.3681 1.4089 1.0961 1.4118 1.095 1.1008 1.1078 1.1059 1.4159 1.0964 1.4129 1.0962 1.0988 1.0956 1.1074 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 6 2 2 7 2 2 8 3 3 3 14 14 15 4 4 10 5 5 10 1 1 3 7 7 8 1 1 1 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 4 5 5 6 9 9 7 12 12 8 13 13 14 15 16 15 16 16 10 17 17 10 18 18 3 19 19 8 20 20 21 22 23 22 23 23 115.0375 122.5534 120.2129 117.2279 119.4328 120.6643 119.8874 121.3491 119.8639 118.755 121.4213 119.5408 119.0341 110.5293 111.4338 111.1066 107.6038 108.7339 107.2919 120.5305 119.5775 119.8826 120.4663 119.5576 119.976 121.3253 115.6327 123.0347 118.9833 120.4577 120.5539 111.1027 111.1603 105.7192 109.6133 109.6356 109.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 11 11 9 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 2 9 9 9 2 2 6 6 2 2 12 12 2 2 13 13 4 4 17 17 5 5 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 9 9 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 3 19 21 22 23 6 9 6 9 7 12 7 12 8 13 8 13 14 15 16 14 15 16 1 19 1 19 10 17 10 17 10 18 10 18 8 20 8 20 7 20 7 -175.5423 3.5008 62.9827 -59.3744 -178.1485 -160.2815 21.1557 18.8237 -159.7391 -179.156 2.9282 1.7136 -176.2022 179.4673 0.1816 -1.3809 179.3334 172.0789 -68.3209 51.2711 -9.3469 110.2532 -130.1547 -178.6417 2.3874 2.802 -176.1689 -0.8955 -179.7741 177.0428 -1.8357 0.2258 -179.7007 179.515 -0.4115 -0.3175 -179.4969 178.5576 -0.6218 0.648 179.8265 -179.4259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744433 0.000000 2.422685 1.454682 0.000000 4.275708 1.394887 2.467928 0.000000 4.847326 1.394756 2.467918 2.415903 0.000000 2.918260 2.555563 1.519320 3.785656 2.949378 0.000000 5.658483 2.415991 3.747004 1.394829 2.789725 4.929496 0.000000 6.102000 2.415957 3.747039 2.789758 1.394869 4.320567 2.416096 0.000000 1.369228 2.454375 1.359106 2.925660 3.662515 2.495652 4.299435 4.831211 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0.02644 0.02098 0.00857 0.07378 -0.03849 0.04205 -0.10097 -0.01219 -0.11451 0.10050 0.11712 0.05824 0.08556 -0.03170 0.02867 0.09987 0.03481 -0.06288 -0.05953 -0.00249 0.00242 -0.01131 0.01592 0.00227 -0.01476 -0.02266 -0.01018 0.02766 0.01088 0.03602 -0.05004 -0.02753 0.00104 0.01143 -0.01884 0.09348 -0.00864 0.09461 -0.00843 0.01579 0.01050 0.01798 -0.02251 -0.01739 0.00525 -0.08256 -0.05065 0.04473 0.03284 0.08233 0.02039 -0.01557 -0.01338 -0.01412 -0.02474 0.01321 0.01527 0.01451 -0.01959 0.01039 0.01749 -0.00984 -0.01163 -0.03186 0.02925 0.05137 0.04768 0.03103 0.02223 0.01530 0.06215 0.00515 -0.01956 0.02487 0.02246 -0.02700 0.03539 -0.07959 -0.09572 -0.03063 -0.15240 -0.02500 0.23805 -0.02990 0.06613 0.06627 0.07492 -0.00880 -0.36951 0.00824 -0.05128 0.62383 0.70102 0.21044 -0.29401 0.37585 0.76712 0.30762 0.35183 -0.14141 0.26507 -0.07885 -0.08962 0.02445 0.06837 0.00775 0.00345 0.02075 -0.00010 -0.00318 0.00069 0.00439 -0.00015 0.00229 0.00031 0.00455 -0.00048 0.00239 -0.00027 0.00116 0.00102 0.00012 0.00033 0.00052 0.00029 0.00058 0.00020 -0.00773 -0.00696 -0.00211 0.00135 0.00629 0.01051 -0.01432 0.01576 0.01351 -0.01179 0.01845 -0.02683 0.01820 -0.04306 -0.00893 -0.07289 0.06686 0.08042 0.04689 0.07443 -0.03346 0.02998 0.08841 0.03528 -0.05769 -0.03477 0.00562 0.00041 -0.01153 0.05649 -0.00124 -0.11083 -0.34807 -0.32315 0.38991 0.12584 0.36299 -0.41558 -0.24319 0.03296 0.09886 -0.09054 1.10230 -0.22175 1.36693 -0.37376 0.47381 0.17576 0.38146 -0.36129 -0.19426 -0.30361 -0.98692 -0.91418 0.61346 0.34159 0.12444 0.21895 -0.51772 -0.07741 -0.49493 -0.91586 -0.07980 0.27467 -0.16671 -0.25348 0.31936 0.34214 -0.05627 -0.26945 -0.17428 0.58778 0.57392 -0.07714 -0.29778 0.01400 0.36740 0.56422 0.34946 -0.00196 0.25653 0.39751 0.01404 0.25343 -0.46748 0.23208 0.04635 0.12730 0.40900 -1.50351 0.11005 -0.58043 -0.34165 0.09162 0.19024 0.71119 0.31286 -0.02458 -1.40494 -1.25531 -0.23121 0.44107 -0.80736 -1.09544 -0.62789 -0.50006 -0.14795 -0.16598 0.09327 0.17779 -0.02127 0.26252 -0.05538 -0.01927 -0.11805 0.00382 0.03336 0.00361 -0.04214 -0.00427 -0.01409 0.00332 0.03785 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13224 0.85948 0.94176 0.87792 1.01038 1.14908 1.30687 0.17126 0.32162 0.46099 1.17431 0.81382 0.75915 0.40604 0.92263 0.92795 0.78263 -0.10685 -0.23346 0.17822 1.17431 0.81399 0.74871 0.37613 0.91032 0.89270 0.81034 -0.07798 -0.08302 0.19501 1.17433 0.81398 0.75145 0.53317 0.93501 0.92214 0.78204 0.14719 0.11912 0.24004 1.17432 0.81399 0.75092 0.54092 0.92595 0.93916 0.77652 0.04109 0.19103 0.24188 1.17417 0.81429 0.72329 0.72939 0.94788 0.87483 0.91998 0.26074 0.16594 0.21104 1.17438 0.81411 0.75548 0.50671 0.92597 0.93556 0.76328 -0.01967 0.15014 0.23794 1.17438 0.81410 0.75535 0.51065 0.93567 0.92682 0.76259 0.07846 0.05012 0.23919 1.17439 0.81404 0.76445 0.46551 0.78157 0.94576 0.84944 0.01360 0.17293 0.25745 1.17437 0.81414 0.75493 0.50961 0.94080 0.91542 0.77197 0.14226 -0.00430 0.23170 1.17429 0.81430 0.75019 0.66211 0.90431 0.80155 0.96244 0.17656 0.11222 0.17757 0.52140 0.24489 0.52104 0.23958 0.51098 0.23037 0.51342 0.26180 0.51276 0.25700 0.52146 0.25044 0.52132 0.25040 0.52556 0.26036 0.52092 0.24804 0.51807 0.26665 0.51744 0.26129 0.51699 0.23863 0.7433 -1.4730 0.3756 1.6921 -57.3357 -58.3543 -69.6751 -6.6347 2.0689 -0.6277 4.4526 3.4341 -7.8867 -6.6347 2.0689 -0.6277 -3.4527 -2.5791 -1.2655 -4.8248 -25.4787 1.9322 1.8272 0.7004 -1.1651 5.2459 -2012.1747 -575.5707 -118.8918 -72.5842 26.6363 15.2838 -13.6729 -7.1825 1.1447 -440.5444 -428.1440 -120.0806 -4.0409 -4.0743 -0.8387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781495 0.000000 2.416266 1.487287 0.000000 4.376361 1.428583 2.557231 0.000000 4.925850 1.425778 2.525677 2.436705 0.000000 2.857941 2.596277 1.519207 3.900693 2.982088 0.000000 5.778549 2.473883 3.848155 1.408899 2.814885 5.052670 0.000000 6.208314 2.474794 3.830028 2.816306 1.411757 4.384653 2.437136 0.000000 1.403555 2.481787 1.368116 2.986019 3.748065 2.500220 4.381837 4.936023 0.000000 6.577774 2.871441 4.358498 2.452834 2.451948 5.260971 1.415867 1.412896 5.202553 0.000000 1.467233 4.897400 3.703421 5.184118 6.148725 4.318761 6.548031 7.339020 2.421944 7.520995 0.000000 4.017140 2.191250 2.791710 1.096064 3.437317 4.253054 2.161508 3.911274 2.715521 3.435501 4.578789 0.000000 5.017783 2.184321 2.734380 3.435366 1.094968 2.607772 3.909733 2.166215 4.057362 3.435779 6.351336 4.353850 0.000000 2.371532 3.512089 2.166254 4.688027 4.066236 1.100791 5.945238 5.470482 2.597879 6.284412 3.794304 4.832656 3.692603 0.000000 3.531134 2.966964 2.182967 4.367580 2.956949 1.107838 5.379682 4.316899 3.179197 5.371538 4.927356 4.875209 2.289498 1.782325 0.000000 3.705174 2.843175 2.177404 4.104436 2.966665 1.105920 5.112929 4.254273 3.287177 5.187285 5.162111 4.547723 2.533995 1.793540 1.782894 0.000000 6.415947 3.460916 4.726021 2.170687 3.911104 6.019696 1.096357 3.432982 5.044478 2.180244 7.005051 2.477541 5.005972 6.846861 6.408706 6.090618 0.000000 7.092712 3.460847 4.697897 3.912484 2.172933 4.999095 3.434054 1.096228 5.883724 2.178468 8.281914 5.007332 2.483958 6.099727 4.761709 4.772895 4.344135 0.000000 2.124097 2.749467 2.172156 2.718629 4.122402 3.525036 4.042910 5.097442 1.098837 5.076427 2.523671 2.150118 4.654552 3.696656 4.134451 4.246352 4.510577 6.122494 0.000000 7.659216 3.967004 5.454047 3.446191 3.446651 6.325712 2.185755 2.184102 6.275971 1.095565 8.563801 4.337551 4.340460 7.362333 6.391831 6.199797 2.517471 2.517552 6.087768 0.000000 2.132878 5.070765 4.020494 5.292963 6.280821 4.758847 6.580386 7.402784 2.746317 7.541612 1.107420 4.720413 6.514830 4.364173 5.177577 5.713337 7.004598 8.335022 2.608760 8.550455 0.000000 2.133988 5.061769 4.042312 5.079681 6.418389 4.854956 6.398592 7.508574 2.720915 7.511498 1.107935 4.290192 6.768230 4.424634 5.603102 5.560747 6.711129 8.515391 2.519772 8.515484 1.810414 0.000000 2.058549 5.786231 4.470060 6.191956 6.967719 4.782708 7.576129 8.225799 3.316119 8.502055 1.100112 5.617861 7.045951 4.038249 5.363155 5.597449 8.064980 9.125790 3.588738 9.562057 1.804274 1.803533 0.000000 2.5879795 0.5549670 0.4654094 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3862 LenP2D= 13502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.56D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.623905036995 -462.689522190979 -0.065617153984 -462.793838811607 -0.104316620628 -462.625992160707 0.167846650901 -462.800074030649 -0.174081869942 -462.819565334194 -0.019491303545 -462.819625377199 -0.000060043005 -462.819638781193 -0.000013403994 -462.819639957682 -0.000001176489 -462.819731953044 -0.000091995362 -462.819732014504 -0.000000061460 -462.819732065881 -0.000000051377 -462.819732138794 -0.000000072913 -462.819732140461 -0.000000001667 -462.819732140670 -0.000000000209 -462.819732140706 -0.000000000036 -462.819732141 16 4.611300190332e+02 -2.208037574814e+03 7.186780996592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92430901e-01 -5.79523244e-01 1.47778777e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006963256 0.031041008 0.001055673 0.018378466 0.001979085 -0.003136246 0.023136247 0.015065635 0.004074412 -0.009037996 -0.018635059 0.002796727 -0.012455824 0.012060832 -0.001542179 0.003345034 -0.005153544 0.001272826 -0.000154940 -0.009552657 0.000794468 -0.006460534 0.006349715 -0.001567200 -0.019371911 -0.002798074 -0.002267654 -0.015637808 -0.003207210 -0.001087750 0.022907092 -0.012694300 0.004187839 0.006937623 -0.000470820 0.001854095 0.005394076 0.004321689 -0.000213075 0.005821103 -0.002249350 -0.002164383 -0.002270426 0.006663727 -0.003884984 -0.006183183 0.002871126 0.003295170 -0.001833136 -0.006423162 0.001390861 -0.004772133 0.004591018 -0.001408653 -0.009115667 -0.011087212 -0.003595213 -0.006701085 -0.001802525 0.000048574 -0.001482304 -0.008600237 -0.005183829 -0.001967796 -0.005451266 0.005856476 0.004561845 0.003181580 -0.000575955 0.031041008 0.008742408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.831041685621 -462.831075766134 -0.000034080513 -462.831093080238 -0.000017314104 -462.831093035309 0.000000044929 -462.831093216246 -0.000000180937 -462.831093228494 -0.000000012248 -462.831093242972 -0.000000014478 -462.831093243210 -0.000000000238 -462.831093243274 -0.000000000064 -462.831093243281 -0.000000000008 -462.831093243 10 4.604052068028e+02 -2.187452166259e+03 7.088875711139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790871 -9.952415 -9.944778 -9.911769 -9.902981 -9.899492 -9.898622 -9.897487 -9.896930 -9.894955 -9.879743 -0.963837 -0.771922 -0.724144 -0.667625 -0.664907 -0.637514 -0.600158 -0.543801 -0.531819 -0.490070 -0.467128 -0.443611 -0.418892 -0.411198 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2.544431 2.959577 2.651997 2.584257 2.677263 2.662977 2.565054 2.860185 2.687182 2.997201 2.726120 2.710716 2.719589 2.894674 5.294212 57.408305 57.401259 57.392142 57.406388 57.404678 57.395783 57.398520 57.396902 57.397465 57.378560 105.844159 4.604052068028D+02 PT1209.800S 2017-07-25T03:01:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.231597 0.375554 0.239488 -0.418478 -0.395778 -0.821551 -0.243910 -0.247319 -0.239143 -0.250904 -0.535544 0.233707 0.239378 0.258646 0.224778 0.230243 0.228093 0.228282 0.214086 0.231035 0.215282 0.221274 0.244378 0.00000 -9.89949 -9.89862 -9.89749 -9.89693 -9.89496 -9.87974 -0.96384 -0.77192 -0.72414 -0.66762 -0.66491 -0.63751 -0.60016 -0.54380 -0.53182 -0.49007 -0.46713 -0.44361 -0.41889 -0.41120 -0.39445 -0.38335 -0.37046 -0.36725 -0.35916 -0.33688 -0.32314 -0.31666 -0.29618 -0.29285 -0.28963 -0.27688 -0.23356 -0.21830 -0.16872 -0.04887 -0.02933 0.02082 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13234 0.85940 0.94577 0.89612 0.97938 1.14920 1.29641 0.17916 0.35645 0.47193 1.17440 0.81389 0.75557 0.46303 0.90303 0.91187 0.77148 -0.09395 -0.23591 0.18365 1.17433 0.81402 0.74798 0.38786 0.89556 0.89255 0.80907 -0.08392 -0.11066 0.22521 1.17437 0.81403 0.74998 0.55105 0.92257 0.90903 0.78167 0.12732 0.11652 0.24596 1.17437 0.81403 0.74999 0.56376 0.91389 0.92934 0.77115 0.03619 0.17956 0.25167 1.17418 0.81430 0.72124 0.73911 0.94723 0.86771 0.91716 0.26766 0.16117 0.21186 1.17442 0.81414 0.75481 0.52083 0.91343 0.92762 0.76253 -0.01048 0.13903 0.23925 1.17442 0.81413 0.75445 0.52623 0.92341 0.91999 0.76066 0.07222 0.05030 0.24426 1.17445 0.81405 0.76456 0.49267 0.76739 0.94589 0.83189 0.00274 0.16967 0.26125 1.17441 0.81418 0.75407 0.52695 0.93054 0.90524 0.76916 0.14169 -0.00263 0.23828 1.17437 0.81432 0.74980 0.67708 0.85064 0.82220 0.95748 0.14911 0.13184 0.18720 0.51823 0.26775 0.51804 0.24766 0.50824 0.22634 0.50849 0.27090 0.50840 0.26168 0.51673 0.26273 0.51671 0.26249 0.51604 0.27017 0.51621 0.25757 0.51208 0.26593 0.51212 0.27040 0.51323 0.24249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.266162 0.352939 0.247995 -0.392495 -0.383943 -0.821629 -0.235569 -0.240043 -0.224556 -0.251891 -0.514032 0.214021 0.234304 0.265428 0.220612 0.229921 0.220540 0.220798 0.213785 0.226221 0.221994 0.217484 0.244280 0.00000 5.58870988e-01 -6.05398229e-01 -1.57959056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4205 -1.5388 -0.4015 2.1323 -54.5776 -58.1094 -70.5092 -6.7831 -0.5676 -1.1067 6.4878 2.9560 -9.4438 -6.7831 -0.5676 -1.1067 16.6205 -1.5676 -13.4282 -2.2676 -26.7209 -13.0154 3.7469 1.8074 -3.0264 3.9224 -2072.3748 -583.4294 -115.1301 -74.9257 -27.9298 13.2137 -11.8083 -41.1606 4.5581 -461.4467 -455.1283 -121.5041 -6.0638 -10.2649 -0.5908 0 -462.8310932 7.485E-9 1.039E-5 4.8235321,2.1977129,-7.021245,-5.0430714,-0.4220056,-0.8228083 C01 [X(C10H12O1)] 0.558871 -0.6053982 -0.1579591 @ -0.000011395 -0.000037534 0.000015991 -0.000013354 -0.000002890 -0.000001802 0.000018514 0.000003128 0.000007062 0.000007304 -0.000007202 0.000004731 -0.000005422 -0.000002313 -0.000005031 -0.000011409 0.000005416 0.000016724 -0.000008577 -0.000002316 -0.000006708 0.000003502 0.000001151 -0.000004145 0.000022596 0.000019592 -0.000020496 0.000003551 -0.000011916 0.000000443 -0.000008314 0.000047033 0.000003685 0.000010042 0.000003180 -0.000000187 0.000001553 0.000001553 0.000002412 -0.000000853 0.000000321 0.000002096 -0.000002491 0.000004198 0.000003624 -0.000005980 -0.000003501 -0.000000138 0.000004163 -0.000005120 -0.000006110 -0.000002258 -0.000003553 0.000000215 -0.000007001 -0.000005125 -0.000002217 0.000000229 -0.000004034 -0.000003881 -0.000000027 -0.000004157 -0.000002955 0.000001443 -0.000001076 0.000001186 0.000004184 0.000005167 -0.000004500 136.1064 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100908 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7012.inp" -scrdir="/scratch/" chk=000100908-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 000100908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 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| 0.000089 0.000022 0.024196 0.007290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.594674e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.3282625554 134 312 134 40 40 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781496 0.000000 2.416267 1.487287 0.000000 4.376361 1.428584 2.557231 0.000000 4.925851 1.425779 2.525678 2.436706 0.000000 2.857942 2.596277 1.519207 3.900693 2.982088 0.000000 5.778549 2.473883 3.848155 1.408899 2.814886 5.052670 0.000000 6.208315 2.474794 3.830028 2.816307 1.411757 4.384653 2.437137 0.000000 1.403555 2.481787 1.368115 2.986019 3.748066 2.500220 4.381837 4.936024 0.000000 6.577775 2.871441 4.358499 2.452835 2.451949 5.260971 1.415868 1.412896 5.202554 0.000000 1.467232 4.897400 3.703421 5.184117 6.148725 4.318761 6.548031 7.339020 2.421944 7.520995 0.000000 4.017141 2.191250 2.791710 1.096063 3.437317 4.253055 2.161508 3.911275 2.715522 3.435501 4.578789 0.000000 5.017783 2.184321 2.734380 3.435366 1.094968 2.607772 3.909733 2.166215 4.057363 3.435780 6.351335 4.353850 0.000000 2.371533 3.512089 2.166254 4.688027 4.066236 1.100791 5.945238 5.470482 2.597879 6.284412 3.794304 4.832656 3.692603 0.000000 3.531134 2.966963 2.182967 4.367580 2.956950 1.107837 5.379683 4.316900 3.179196 5.371539 4.927355 4.875210 2.289499 1.782324 0.000000 3.705174 2.843175 2.177404 4.104436 2.966666 1.105920 5.112929 4.254274 3.287177 5.187286 5.162111 4.547723 2.533996 1.793539 1.782894 0.000000 6.415947 3.460917 4.726021 2.170688 3.911104 6.019696 1.096357 3.432982 5.044478 2.180243 7.005051 2.477541 5.005972 6.846861 6.408707 6.090618 0.000000 7.092712 3.460846 4.697897 3.912484 2.172932 4.999095 3.434054 1.096228 5.883724 2.178469 8.281913 5.007332 2.483958 6.099727 4.761709 4.772895 4.344135 0.000000 2.124097 2.749467 2.172155 2.718628 4.122402 3.525037 4.042909 5.097442 1.098838 5.076426 2.523671 2.150118 4.654552 3.696656 4.134451 4.246352 4.510577 6.122493 0.000000 7.659216 3.967004 5.454047 3.446191 3.446651 6.325712 2.185756 2.184101 6.275971 1.095564 8.563800 4.337551 4.340460 7.362332 6.391831 6.199798 2.517471 2.517551 6.087767 0.000000 2.132878 5.070765 4.020494 5.292962 6.280822 4.758848 6.580385 7.402784 2.746317 7.541612 1.107420 4.720413 6.514831 4.364174 5.177577 5.713337 7.004598 8.335022 2.608760 8.550455 0.000000 2.133987 5.061769 4.042312 5.079680 6.418389 4.854957 6.398591 7.508574 2.720915 7.511497 1.107935 4.290192 6.768229 4.424635 5.603102 5.560747 6.711129 8.515391 2.519772 8.515483 1.810414 0.000000 2.058549 5.786231 4.470060 6.191956 6.967720 4.782709 7.576129 8.225799 3.316119 8.502056 1.100112 5.617861 7.045951 4.038250 5.363155 5.597449 8.064980 9.125790 3.588739 9.562057 1.804274 1.803533 0.000000 C10H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,11,10,7,8,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s3;s7s8;s1;s4;s5;s6;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5879786 0.5549669 0.4654094 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= 4095 NPrTT= 20770 LenC2= 3862 LenP2D= 13502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.56D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.648547034420 -462.705377692665 -0.056830658245 -462.799717371737 -0.094339679071 -462.590453363455 0.209264008281 -462.806237333625 -0.215783970170 -462.830791867742 -0.024554534117 -462.831026343779 -0.000234476036 -462.831065411780 -0.000039068002 -462.831066802720 -0.000001390940 -462.831094415487 -0.000027612767 -462.831094342761 0.000000072726 -462.831094550458 -0.000000207697 -462.831094587196 -0.000000036738 -462.831094595616 -0.000000008420 -462.831094596104 -0.000000000488 -462.831094596153 -0.000000000049 -462.831094596151 0.000000000001 -462.831094596 17 4.604052110183e+02 -2.187452087888e+03 7.088875197179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 5.06D+02 1.88D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 1.25D+02 3.19D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 4.84D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 9.20D-05 1.15D-03. 39 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.58D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.94D-12 1.36D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 5.64D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.514 5.799 112.786 1.852 4.316 57.595 353.051 22.836 219.757 6.697 13.731 88.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.800S 2017-07-25T03:05:08.000+02:00 -18.79087 -9.95241 -9.94478 -9.91177 -9.90298 -9.89949 -9.89862 -9.89749 -9.89693 -9.89495 -9.87974 -0.96384 -0.77192 -0.72414 -0.66762 -0.66491 -0.63751 -0.60016 -0.54380 -0.53182 -0.49007 -0.46713 -0.44361 -0.41889 -0.41120 -0.39445 -0.38334 -0.37046 -0.36725 -0.35916 -0.33688 -0.32314 -0.31666 -0.29618 -0.29285 -0.28963 -0.27688 -0.23356 -0.21831 -0.16872 -0.04888 -0.02933 0.02082 0.04006 0.09049 0.09383 0.11273 0.11412 0.12068 0.13770 0.14468 0.15253 0.16296 0.16557 0.16945 0.17955 0.19135 0.19417 0.20999 0.22010 0.22914 0.23365 0.24675 0.26366 0.26684 0.27195 0.29275 0.29691 0.30303 0.32206 0.32831 0.33814 0.34511 0.34773 0.37175 0.37483 0.38283 0.39269 0.40976 0.41282 0.42794 0.42888 0.44184 0.44902 0.46180 0.47435 0.49656 0.50816 0.52223 0.54153 0.58748 0.61960 0.63327 0.64043 0.67167 0.70945 0.72361 0.75564 0.77100 0.80279 0.84953 0.90925 0.92239 0.93499 0.95291 0.96338 0.97804 1.00410 1.03316 1.04411 1.05498 1.09407 1.11202 1.13103 1.16225 1.21160 1.22176 1.24959 1.28644 1.31861 1.37127 1.48780 1.72445 22.30133 22.48826 22.50686 22.56139 22.59506 22.64015 22.65623 22.69202 22.75353 22.78702 41.52863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.266151 0.352997 0.247950 -0.392531 -0.383911 -0.821624 -0.235552 -0.240050 -0.224599 -0.251899 -0.514027 0.214013 0.234295 0.265432 0.220616 0.229925 0.220532 0.220800 0.213807 0.226225 0.221991 0.217483 0.244277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.266151 0.352997 0.247950 -0.178518 -0.149616 -0.105650 -0.015020 -0.019250 -0.010793 -0.025674 0.169724 0.00000 -5.68093589e-01 -5.92301349e-01 1.73805701e-01 1.85513754e+02 5.79912715e+00 1.12785732e+02 1.85215937e+00 4.31637651e+00 5.75949343e+01 -10.2766 -0.8875 -0.0006 -0.0004 0.0005 12.2588 23.9331 48.5167 105.2422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8636 48.4237 105.2324 116.1581 159.1257 185.6655 240.5415 293.3511 333.2777 352.8075 405.1228 412.7537 464.7040 539.1059 615.9287 621.1580 696.2494 764.3481 772.8710 826.2247 841.8593 905.2108 913.1106 968.7935 983.6346 988.0725 988.8856 1025.9357 1040.7716 1076.7697 1090.7167 1111.0095 1114.5959 1172.2888 1184.6190 1197.9741 1295.8621 1318.6626 1350.0732 1378.6210 1394.9503 1432.1852 1440.8116 1463.9447 1466.3670 1472.1803 1482.1558 1489.6483 1578.4669 1610.7644 1659.2417 2956.4707 2972.4023 3044.8580 3046.5946 3101.0258 3110.6724 3118.2378 3123.2357 3125.8494 3139.9620 3150.3666 3164.0324 2.3166 2.7650 2.3586 2.6648 1.9663 1.0713 3.0914 3.4789 5.6893 3.5134 2.8356 3.0523 3.1786 2.6590 5.9327 5.4030 1.7416 1.7767 3.9142 1.5154 1.2714 1.6723 3.5338 1.4081 3.4334 1.4710 3.0113 2.2920 1.4698 1.8714 1.7036 1.2506 1.9213 1.0524 2.2359 1.1601 2.6790 1.3900 1.5812 4.0564 1.2562 1.5232 1.5838 1.0514 1.0568 1.0866 1.1127 2.0232 5.5638 5.9695 6.0119 1.0328 1.0399 1.1041 1.0960 1.0919 1.0968 1.0844 1.0990 1.0871 1.0927 1.0947 1.1009 0.0008 0.0038 0.0154 0.0212 0.0293 0.0218 0.1054 0.1764 0.3723 0.2577 0.2742 0.3064 0.4044 0.4553 1.3261 1.2283 0.4974 0.6116 1.3775 0.6095 0.5309 0.8073 1.7360 0.7787 1.9573 0.8461 1.7350 1.4213 0.9380 1.2784 1.1941 0.9095 1.4063 0.8521 1.8487 0.9809 2.6506 1.4241 1.6981 4.5423 1.4402 1.8408 1.9372 1.3276 1.3388 1.3875 1.4401 2.6452 8.1675 9.1255 9.7518 5.3190 5.4133 6.0311 5.9938 6.1865 6.2532 6.2124 6.3162 6.2585 6.3477 6.4013 6.4938 4.2839 0.9809 1.0808 0.9371 1.3695 0.3086 2.6656 2.7945 0.4140 5.3506 0.2405 11.9482 16.1198 5.6688 0.7819 3.2996 44.0413 83.0533 6.3976 13.9733 1.1030 3.3348 8.1132 0.0723 11.8449 1.7657 1.2406 23.1434 4.0584 59.9776 7.5133 0.2128 170.4554 0.4170 229.5690 24.9381 0.8936 13.9308 4.5864 1.9903 18.4217 6.3696 7.6372 17.0327 22.8387 24.7516 18.2036 15.1317 1.5012 47.0458 133.2650 124.3860 25.2762 46.6336 33.8051 14.8318 13.0034 6.0176 25.0710 1.4670 26.9811 45.4346 19.0580 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 0.13 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 -0.02 0.11 0.01 0.01 -0.09 0.00 0.00 0.05 0.00 -0.02 0.08 0.02 0.02 -0.12 -0.01 0.01 0.05 0.01 0.01 -0.04 -0.02 -0.04 -0.21 -0.02 -0.05 0.20 0.02 0.03 -0.15 0.00 0.00 0.05 0.00 -0.01 0.05 0.01 0.01 0.05 -0.01 -0.03 0.15 0.02 0.04 -0.21 -0.02 0.00 0.03 0.01 0.01 -0.06 0.07 -0.46 -0.36 -0.11 0.24 -0.56 -0.01 0.05 0.07 -0.01 -0.02 -0.16 0.00 -0.01 0.03 0.00 -0.02 0.05 0.01 -0.03 0.12 0.01 0.01 -0.09 0.00 0.01 0.23 0.01 -0.01 0.09 0.02 0.03 -0.13 -0.01 -0.03 -0.10 0.02 0.02 -0.05 -0.03 0.05 0.02 0.01 -0.07 0.23 0.01 0.02 -0.16 -0.01 0.03 0.31 0.07 -0.09 0.27 -0.06 0.09 0.23 0.01 -0.03 0.16 0.02 0.06 -0.23 -0.04 -0.06 -0.23 0.02 0.03 -0.08 -0.17 0.36 0.14 0.09 -0.16 0.29 -0.02 -0.02 -0.26 0.00 0.00 -0.03 0.00 -0.02 0.13 0.00 -0.03 0.10 0.01 -0.01 0.07 0.00 -0.01 0.10 0.02 -0.05 -0.10 0.02 0.02 -0.07 0.01 0.02 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