Gaussian 09 GINC-KIMIK2025 CBGUSER 000102910 EM64L-G09RevD.01 30-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 140.0951 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31847.inp" -scrdir="/scratch/" chk=000102910.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 000102910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 11 5 23 4 5 12 6 7 13 14 8 15 9 16 10 17 10 18 19 20 21 22 1.4329 1.417 1.4204 0.972 1.4917 1.5364 1.0988 1.3948 1.395 1.0963 1.0922 1.395 1.0865 1.3949 1.0868 1.3949 1.0861 1.3948 1.0861 1.086 1.0951 1.0945 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 1 20 20 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 23 4 5 12 5 12 12 6 7 7 3 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 111.0924 107.752 109.4912 108.6679 107.8188 113.2496 107.9534 109.5228 120.0033 119.9978 119.9989 109.5978 109.2484 105.67 111.9613 112.8848 107.2317 120.0002 121.5286 118.4659 119.9986 120.8156 119.1858 119.9988 120.0125 119.9884 120.003 120.0031 119.9939 120.0004 119.9941 120.0055 112.4771 107.4637 111.0443 107.5184 111.4074 106.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 11 11 11 3 3 3 23 23 23 1 1 5 5 12 12 1 1 1 4 4 4 12 12 12 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 11 11 11 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 12 20 21 22 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 -179.9973 -55.8328 62.7944 -41.7854 -159.9278 83.8357 75.754 -47.2574 -162.3348 31.4125 -148.5573 -90.0281 90.002 148.5362 -31.4337 177.1784 -61.43 59.6954 -60.9194 60.4722 -178.4024 59.6301 -178.9783 -57.8529 -179.9877 0.858 -0.0179 -179.1722 179.9984 0.0119 0.0285 -179.958 0.0006 -179.7991 179.1806 -0.6191 -0.0218 179.9773 179.9649 -0.036 0.006 -179.9444 179.8058 -0.1447 0.0046 179.9551 -179.9946 -0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 3921 LenP2D= 13904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00322 0.00722 0.00831 0.00911 0.01697 0.02155 0.02156 0.02157 0.02157 0.02162 0.02178 0.02207 0.02263 0.05107 0.05702 0.05818 0.05892 0.07867 0.10092 0.10677 0.11784 0.13956 0.15344 0.15988 0.15997 0.15998 0.16002 0.16036 0.16110 0.16163 0.16352 0.17700 0.20464 0.21983 0.22006 0.22951 0.23592 0.25244 0.27498 0.29778 0.33767 0.33889 0.34158 0.34236 0.34316 0.34504 0.34985 0.35207 0.35236 0.35265 0.35269 0.35476 0.38718 0.42184 0.42448 0.42487 0.43828 0.46470 0.46487 0.46549 0.48251 0.52746 RFO step: Lambda=-1.17691567D-08. 1 2 3 0.00163195 0.00000349 0.00000000 0.00000239 0.00000005 0.00000005 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.78318 2.76643 2.76933 1.87496 2.87393 2.94801 2.10181 2.67895 2.68149 2.09650 2.08349 2.66891 2.06766 2.67330 2.07288 2.67461 2.07117 2.67133 2.07094 2.07078 2.09760 2.08141 2.09601 1.98269 1.89571 1.89244 1.90295 1.92675 1.93719 1.91521 1.88949 2.10692 2.09340 2.08142 1.96299 1.95567 1.82368 1.89364 1.92401 1.90255 2.09838 2.07410 2.11040 2.10190 2.08880 2.09203 2.10104 2.08982 2.09232 2.09579 2.09112 2.09624 2.08779 2.09816 2.09719 1.93988 1.84717 1.96285 1.90857 1.90117 1.90289 2.71597 -1.45614 0.61742 -1.02055 -3.09090 1.11629 1.12987 -1.00898 -3.06639 0.48994 -2.70982 -1.59984 1.48359 2.59566 -0.60411 3.09598 -1.01378 1.06840 -1.10372 1.06971 -3.13129 0.99928 -3.11048 -1.02829 3.08225 -0.08564 -0.00157 3.11373 -3.07897 0.09517 0.00531 -3.10374 -0.00594 3.13224 -3.12068 0.01749 -0.00155 -3.13443 3.10743 -0.02544 0.00969 3.14128 -3.12848 0.00311 -0.00594 -3.13754 3.12691 -0.00469 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00004 0.00022 0.00013 0.00000 0.00001 -0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00030 -0.00035 0.00007 0.00012 -0.00003 -0.00011 0.00001 0.00001 -0.00002 0.00009 -0.00006 0.00008 0.00006 -0.00013 -0.00004 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00021 0.00006 0.00022 0.00006 -0.00245 -0.00234 -0.00265 -0.00019 -0.00019 -0.00011 -0.00019 -0.00028 -0.00024 -0.00038 -0.00038 -0.00021 -0.00021 -0.00013 -0.00013 -0.00006 -0.00004 -0.00014 0.00016 0.00018 0.00008 0.00012 0.00014 0.00005 0.00000 0.00011 0.00000 0.00011 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00009 -0.00010 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00006 -0.00006 0.00000 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00008 0.00003 -0.00003 -0.00012 0.00004 0.00005 -0.00005 0.00011 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00003 0.00006 -0.00006 -0.00006 -0.00003 -0.00118 -0.00121 -0.00113 -0.00016 -0.00013 -0.00015 -0.00014 -0.00008 -0.00011 -0.00039 -0.00035 -0.00025 -0.00022 -0.00038 -0.00035 -0.00009 -0.00013 -0.00016 -0.00018 -0.00022 -0.00025 -0.00014 -0.00018 -0.00021 0.00016 0.00000 0.00014 -0.00003 -0.00008 -0.00024 -0.00005 -0.00021 -0.00009 -0.00009 0.00008 0.00008 -0.00008 0.00000 0.00008 0.00016 -0.00004 0.00001 -0.00005 0.00001 0.00013 0.00007 0.00005 -0.00001 0.00005 0.00016 0.00008 0.00000 -0.00004 -0.00011 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00010 0.00001 0.00026 -0.00047 0.00011 0.00016 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00010 -0.00008 0.00015 0.00002 -0.00014 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00014 0.00000 0.00016 0.00003 -0.00363 -0.00355 -0.00377 -0.00034 -0.00032 -0.00026 -0.00032 -0.00036 -0.00035 -0.00077 -0.00073 -0.00046 -0.00043 -0.00051 -0.00048 -0.00015 -0.00017 -0.00030 -0.00002 -0.00004 -0.00017 -0.00001 -0.00004 -0.00016 0.00017 0.00011 0.00013 0.00008 -0.00011 -0.00022 -0.00007 -0.00019 -0.00007 -0.00008 -0.00002 -0.00002 -0.00005 -0.00001 0.00007 0.00010 -0.00005 0.00001 -0.00004 0.00002 0.00011 0.00005 0.00007 0.00002 2.78324 2.76659 2.76941 1.87496 2.87388 2.94790 2.10178 2.67895 2.68147 2.09649 2.08351 2.66892 2.06766 2.67331 2.07288 2.67462 2.07117 2.67133 2.07093 2.07078 2.09754 2.08142 2.09601 1.98259 1.89572 1.89270 1.90248 1.92686 1.93735 1.91514 1.88949 2.10693 2.09339 2.08143 1.96309 1.95559 1.82382 1.89366 1.92387 1.90251 2.09839 2.07414 2.11035 2.10190 2.08884 2.09199 2.10103 2.08984 2.09231 2.09579 2.09111 2.09625 2.08780 2.09815 2.09720 1.93985 1.84714 1.96271 1.90857 1.90132 1.90292 2.71233 -1.45969 0.61365 -1.02089 -3.09122 1.11603 1.12954 -1.00934 -3.06674 0.48917 -2.71055 -1.60030 1.48316 2.59514 -0.60459 3.09583 -1.01396 1.06810 -1.10374 1.06967 -3.13146 0.99927 -3.11051 -1.02846 3.08242 -0.08553 -0.00143 3.11381 -3.07908 0.09495 0.00523 -3.10393 -0.00601 3.13216 -3.12070 0.01747 -0.00160 -3.13444 3.10750 -0.02534 0.00964 3.14129 -3.12852 0.00313 -0.00583 -3.13749 3.12698 -0.00467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.009038 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.236834e-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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 3 11 5 23 4 5 12 6 7 13 14 8 15 9 16 10 17 10 18 19 20 21 22 1.4728 1.4639 1.4655 0.9922 1.5208 1.56 1.1122 1.4176 1.419 1.1094 1.1025 1.4123 1.0942 1.4146 1.0969 1.4153 1.096 1.4136 1.0959 1.0958 1.11 1.1014 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 1 20 20 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 23 4 5 12 5 12 12 6 7 7 3 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 113.5996 108.6163 108.4287 109.0308 110.3948 110.9927 109.7337 108.2597 120.7175 119.9431 119.2566 112.4713 112.0519 104.4891 108.4977 110.2377 109.0082 120.2285 118.8373 120.9168 120.43 119.6795 119.8643 120.3809 119.7379 119.881 120.0799 119.8126 120.1056 119.6218 120.2157 120.16 111.1467 105.8351 112.463 109.3528 108.9288 109.0276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 11 3 3 3 23 23 23 1 1 5 5 12 12 1 1 1 4 4 4 12 12 12 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 11 11 11 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 12 20 21 22 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 155.6134 -83.4305 35.3757 -58.4732 -177.0956 63.9589 64.7366 -57.8102 -175.691 28.0715 -155.2613 -91.6639 85.0033 148.7201 -34.6127 177.3863 -58.0856 61.2146 -63.2382 61.2899 -179.4099 57.2548 -178.2171 -58.9169 176.6 -4.9067 -0.0898 178.4035 -176.412 5.4528 0.304 -177.8313 -0.3403 179.4639 -178.8019 1.0023 -0.089 -179.5895 178.0429 -1.4577 0.5552 179.9823 -179.2487 0.1783 -0.3402 -179.7676 179.1589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656514 0.000000 1.432948 2.416969 0.000000 2.388472 2.941842 1.491665 0.000000 2.413112 1.420363 1.536367 2.528787 0.000000 2.759161 3.972778 2.500265 1.394802 3.356884 0.000000 3.630865 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-0.18658 -0.36409 0.42199 0.10398 0.18074 -0.29634 0.09082 -0.01457 -0.09066 -0.15082 0.01216 0.06439 0.04648 -0.04089 0.01181 -0.00030 -0.02420 0.02771 -0.00002 0.00024 -0.00017 0.00012 0.00002 -0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00006 0.04808 0.12765 -0.00965 -0.03885 0.00192 -0.07374 -0.08225 0.06640 -0.01493 0.05511 -0.12677 -0.11811 0.05131 -0.06217 0.04955 0.00041 0.01454 0.05278 0.03721 -0.02316 -0.00031 -0.00299 -0.02380 -0.04674 -0.11014 0.08870 0.01689 -0.00660 -0.00208 0.01426 0.00916 -0.00409 -0.10671 -0.10143 -0.01387 0.01217 0.02723 0.04627 0.01049 0.04155 -0.06020 -0.01904 0.00407 -0.00429 0.00364 0.02482 -0.02141 -0.02577 0.04371 0.00211 -0.03398 -0.01406 -0.01660 0.01429 -0.06994 -0.01865 -0.00041 -0.00199 0.06233 0.01092 -0.07565 -0.05561 -0.00451 -0.01460 -0.08072 0.05092 0.03652 0.02812 0.02110 0.03611 0.14439 -0.03192 -0.02665 -0.03717 0.06331 -0.04861 -0.03894 -0.12658 -0.02145 0.11567 -0.15787 0.02288 0.21700 0.24499 0.12574 -0.01999 -0.21428 0.08665 -0.26957 0.28175 -0.00757 0.26421 0.05032 -0.02889 -0.53106 0.59779 0.03582 0.02109 0.18251 -0.45040 0.45794 0.09727 0.62269 -0.17628 0.02130 0.13364 0.08206 0.04770 -0.01941 0.07773 -0.61053 0.15475 0.00614 0.00106 -0.00366 0.00141 -0.00404 0.00662 -0.00431 -0.00071 -0.00096 -0.02182 0.00835 -0.00004 0.00067 -0.00023 0.00115 -0.00010 -0.00007 0.00000 -0.00003 0.00029 0.00021 0.00029 0.00098 0.00301 -0.00132 -0.01081 0.00302 -0.03049 -0.02718 0.02812 -0.00428 0.02159 -0.08413 -0.07430 0.03073 -0.05641 0.03494 0.02275 0.00550 0.04060 0.02755 -0.03382 0.01263 0.01223 -0.02123 -0.03458 -0.07606 0.05574 0.00550 0.01261 0.00037 0.02799 0.01114 -0.04478 -0.73959 -0.90868 -0.15898 0.10995 0.01465 0.25185 0.13178 0.64686 -0.64819 0.03084 0.24882 0.14967 0.08425 0.16655 -0.01685 -0.11616 0.46454 0.23365 -0.31532 0.27101 0.08713 0.12547 -0.35092 -0.02705 -0.13819 0.14192 0.20254 0.18355 -0.14501 0.03521 -0.07611 -0.08641 -0.39453 0.37265 0.01461 0.00694 0.29697 -0.22216 0.84959 0.08046 0.29518 0.05508 -0.34860 -0.33705 0.35699 0.00329 0.04922 -0.21138 -0.12334 0.01498 -0.15120 -0.10413 -0.10550 -0.16352 0.03423 0.81833 1.34367 -0.82541 -0.44060 -0.37610 0.07775 -0.09719 0.48302 -1.13654 -0.04419 0.29520 -0.30967 0.62173 -0.21275 -0.03100 0.10564 -0.05701 0.47803 -0.08116 -0.43994 -0.08634 0.21570 -0.05844 0.47219 -0.09572 -0.01383 -0.01609 -0.00144 -0.01134 -0.04063 0.02354 0.00157 -0.00437 0.01005 -0.02253 0.00958 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 O 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 1.13229 0.85943 0.93795 0.90828 1.00408 1.08659 1.35931 0.18166 0.31728 0.47851 1.13228 0.85954 0.94344 0.89190 1.08303 1.07904 1.30680 0.28099 0.34723 0.50462 1.17437 0.81390 0.74681 0.58196 0.89503 0.75309 0.94269 0.03887 0.01681 0.16215 1.17432 0.81389 0.75656 0.38183 0.91112 0.87806 0.83478 -0.17843 -0.01474 0.03628 1.17434 0.81418 0.74831 0.59749 0.93774 0.74960 0.93406 0.20400 0.07380 0.17576 1.17435 0.81399 0.75276 0.53821 0.93684 0.87320 0.82348 0.08175 0.18566 0.21574 1.17435 0.81401 0.75154 0.53540 0.93000 0.87711 0.83081 0.07533 0.22497 0.23396 1.17438 0.81410 0.75582 0.50791 0.92866 0.87026 0.82620 -0.00998 0.16507 0.19590 1.17438 0.81411 0.75569 0.50490 0.93090 0.87047 0.82477 0.04244 0.14014 0.17626 1.17438 0.81413 0.75617 0.51601 0.94581 0.85939 0.81945 0.14692 0.07431 0.13646 1.17427 0.81430 0.74869 0.65783 0.73337 0.97772 0.96117 0.05496 0.23791 0.18853 0.52079 0.26198 0.51971 0.26771 0.52365 0.23608 0.51648 0.21468 0.51924 0.21753 0.52072 0.24738 0.52057 0.24595 0.52061 0.24573 0.51906 0.27383 0.51843 0.24140 0.52111 0.26256 0.49608 0.14823 0.0707 -0.3233 0.5954 0.6812 -55.2736 -71.7335 -63.9689 -5.2637 -1.4272 -3.3573 8.3851 -8.0749 -0.3102 -5.2637 -1.4272 -3.3573 -7.7012 -17.1267 -0.0971 -24.2251 -15.0853 -3.9846 -0.9370 2.4201 1.6256 6.0152 -1535.4128 -619.0438 -236.0938 -29.5829 -12.2789 -42.4825 -6.0708 1.9848 1.6898 -394.9245 -326.5714 -123.2921 -18.0120 -11.9741 2.4528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781716 0.000000 1.472798 2.515729 0.000000 2.428614 3.036518 1.520817 0.000000 2.470056 1.465467 1.560021 2.538986 0.000000 2.789190 4.099978 2.554439 1.417641 3.401649 0.000000 3.721057 3.197625 2.545722 1.418983 3.330761 2.447336 0.000000 4.185186 5.030541 3.850431 2.453642 4.608333 1.412326 2.822220 0.000000 4.859567 4.328761 3.848598 2.459296 4.558395 2.828372 1.414648 2.445261 0.000000 5.049054 5.128495 4.361218 2.841852 5.087175 2.453519 2.450326 1.415342 1.413607 0.000000 1.463933 4.453734 2.457351 3.722480 3.180282 4.237399 4.849594 5.618190 6.096832 6.422732 0.000000 2.132579 2.737938 1.112229 2.166150 2.181288 3.410171 2.696875 4.587848 4.090610 4.864656 2.567298 0.000000 2.686909 2.144579 2.182355 2.779167 1.109419 3.183644 3.746054 4.332208 4.761769 5.006299 3.601841 3.090920 0.000000 2.736042 2.042469 2.199815 3.493571 1.102536 4.353309 4.288490 5.632799 5.585029 6.156181 2.918161 2.510208 1.800884 0.000000 2.419315 4.512958 2.746172 2.168681 3.505641 1.094159 3.433236 2.186272 3.922269 3.449848 3.829085 3.718475 3.100675 4.297756 0.000000 4.085644 2.970751 2.747635 2.181319 3.401495 3.441279 1.096920 3.918730 2.179414 3.442755 4.963144 2.488647 4.080280 4.199064 4.337211 0.000000 4.817382 5.957381 4.727548 3.444498 5.430051 2.175217 3.918205 1.096017 3.438699 2.179472 6.240147 5.538122 4.992657 6.419795 2.518244 5.014610 0.000000 5.832428 4.877825 4.722056 3.449709 5.352099 3.924226 2.178008 3.440370 1.095892 2.180222 6.990032 4.792454 5.643510 6.342295 5.018038 2.505812 4.346893 0.000000 6.111973 6.100893 5.456915 3.937656 6.139830 3.446281 3.444090 2.182895 2.180735 1.095807 7.491300 5.941007 6.006192 7.220189 4.357140 4.348559 2.512854 2.513857 0.000000 2.132518 4.730350 2.730228 3.928383 3.684687 4.648013 4.823244 5.954063 6.096354 6.582079 1.110000 2.385133 4.331362 3.438560 4.435393 4.765901 6.664938 6.886187 7.640768 0.000000 2.058208 5.447235 3.367885 4.444712 4.090800 4.668188 5.668116 6.003765 6.813680 6.960345 1.101433 3.595465 4.303230 3.835369 4.048352 5.900415 6.465701 7.759458 7.988009 1.804313 0.000000 2.148057 4.185125 2.791907 4.239230 2.955184 4.858547 5.310770 6.267775 6.627590 7.037241 1.109158 2.881704 3.406562 2.333412 4.461268 5.310192 6.917514 7.486609 8.124007 1.805850 1.799991 0.000000 4.067407 0.992185 2.731740 2.712069 2.015032 3.682695 2.627115 4.388783 3.551434 4.336686 4.985008 3.075204 2.397022 2.874184 4.273119 2.561485 5.328596 4.069709 5.249379 5.256294 5.934495 4.886838 0.000000 1.7224918 0.7408872 0.5932530 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= 132 132 132 132 132 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 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= 3915 LenP2D= 13806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.07D-03 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.723679027771 -499.782610031950 -0.058931004179 -499.900136849099 -0.117526817149 -499.906547291410 -0.006410442311 -499.908911508633 -0.002364217223 -499.909037851058 -0.000126342425 -499.909049531016 -0.000011679958 -499.909066121925 -0.000016590909 -499.909066179337 -0.000000057411 -499.909066235273 -0.000000055936 -499.909066262969 -0.000000027696 -499.909066266326 -0.000000003356 -499.909066266444 -0.000000000119 -499.909066266450 -0.000000000006 -499.909066266 14 4.982470853175e+02 -2.388738681618e+03 7.796240004706e+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. 2.78217982e-02 -1.27177357e-01 2.34261122e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017140173 -0.021936181 0.001317028 0.004173187 0.030728085 -0.004789882 0.006591338 0.002740891 -0.000159957 0.010082787 -0.002912140 0.000826542 0.000919669 0.000116025 0.003806541 -0.000768866 -0.009981449 0.011694871 -0.000989507 0.009867315 -0.006443048 -0.003847801 -0.006324842 0.005722228 -0.007214763 0.007704204 -0.004308827 -0.014016236 -0.000830544 0.001266627 0.019818600 -0.017984198 -0.001694573 0.004202716 0.009425525 -0.006374543 -0.001258896 -0.012015106 0.006579133 0.004607618 0.000008205 -0.004557750 0.006924438 -0.002517058 -0.001246018 0.004496445 0.003122803 -0.004020831 -0.002546669 -0.004865162 0.003699853 -0.003883657 0.004277909 -0.003199574 -0.006930625 -0.000464209 0.000456881 0.004349447 0.007910769 -0.005281616 0.000399708 -0.006609135 -0.002259940 0.008210615 0.005533052 0.005465654 -0.016179376 0.005005241 0.003501201 0.030728085 0.008211204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.923510018140 -499.923524014845 -0.000013996706 -499.923524071753 -0.000000056908 -499.923524100647 -0.000000028894 -499.923524115798 -0.000000015151 -499.923524116038 -0.000000000240 -499.923524116035 0.000000000003 -499.923524116047 -0.000000000013 -499.923524116 8 4.974133420959e+02 -2.363687426188e+03 7.676449676053e+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. (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 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 -18.768942 -18.759402 -9.957271 -9.943933 -9.941877 -9.917317 -9.910305 -9.909719 -9.908684 -9.908251 -9.903868 -0.939563 -0.924431 -0.780068 -0.710711 -0.676444 -0.654282 -0.618708 -0.570001 -0.547296 -0.518655 -0.466855 -0.460275 -0.438031 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2.828718 2.752895 2.831958 2.802726 2.825698 2.682780 2.688133 2.564408 2.611781 2.939879 2.821433 2.859063 2.765661 2.932053 4.723270 5.219099 57.409326 57.406386 57.394212 57.406538 57.399411 57.394595 57.389049 57.396784 57.382017 105.852025 105.844940 4.974133420959D+02 PT1116.900S 2017-07-30T10:31:22.000+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 O C C C C C C C C C H H H H H H H H H H H H -0.265368 -0.428885 -0.125670 0.406329 -0.409284 -0.395970 -0.447487 -0.228314 -0.234060 -0.243035 -0.548732 0.217229 0.212577 0.240272 0.268833 0.263230 0.231905 0.233475 0.233663 0.207110 0.240165 0.216328 0.355689 0.00000 -9.91732 -9.91030 -9.90972 -9.90868 -9.90825 -9.90387 -0.93956 -0.92443 -0.78007 -0.71071 -0.67644 -0.65428 -0.61871 -0.57000 -0.54730 -0.51866 -0.46686 -0.46027 -0.43803 -0.42411 -0.39991 -0.39734 -0.38966 -0.37565 -0.37397 -0.36295 -0.34457 -0.32116 -0.30419 -0.30255 -0.28901 -0.26631 -0.23255 -0.22865 -0.22317 -0.20230 -0.04230 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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 O 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 1.13239 0.85938 0.94248 0.92446 1.03804 1.07568 1.29453 0.24970 0.33093 0.45378 1.13236 0.85949 0.94753 0.90488 1.03835 1.05500 1.34109 0.25712 0.36243 0.54089 1.17445 0.81396 0.74178 0.62704 0.87378 0.74790 0.92879 0.04410 0.02133 0.15566 1.17440 0.81395 0.75579 0.41781 0.89770 0.86853 0.81892 -0.18010 -0.02818 0.05440 1.17444 0.81419 0.74828 0.59823 0.92411 0.73434 0.91780 0.20719 0.06895 0.16752 1.17439 0.81403 0.75263 0.55780 0.92812 0.87449 0.80806 0.06503 0.18933 0.21782 1.17439 0.81406 0.74939 0.55588 0.91932 0.86979 0.82513 0.07630 0.23245 0.23641 1.17442 0.81414 0.75548 0.52457 0.91859 0.87042 0.81273 -0.00423 0.15472 0.20008 1.17442 0.81415 0.75560 0.52005 0.91982 0.86771 0.81475 0.04119 0.13474 0.18474 1.17442 0.81417 0.75560 0.53239 0.93810 0.85556 0.80794 0.14176 0.06796 0.14999 1.17437 0.81432 0.74825 0.66855 0.74732 0.96470 0.91700 0.08099 0.21821 0.17704 0.51351 0.28749 0.51229 0.27632 0.51785 0.26718 0.51204 0.21455 0.51513 0.22428 0.51596 0.25766 0.51597 0.25554 0.51581 0.25515 0.51220 0.27977 0.51344 0.24865 0.51400 0.28159 0.48534 0.15912 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 O C C C C C C C C C H H H H H H H H H H H H -0.301370 -0.439152 -0.128779 0.406773 -0.355056 -0.381707 -0.453131 -0.220905 -0.227166 -0.237908 -0.510751 0.199007 0.211386 0.214976 0.273410 0.260586 0.226380 0.228489 0.229038 0.208028 0.237904 0.204407 0.355544 0.00000 -9.73869551e-03 -3.17530865e-01 -1.99382431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0248 -0.8071 -0.5068 0.9533 -54.7715 -71.4413 -65.3924 -6.0954 -3.2592 -3.7871 9.0969 -7.5729 -1.5240 -6.0954 -3.2592 -3.7871 -8.2814 -26.6742 -10.0592 -24.7746 -17.4793 -9.8414 -2.0806 -1.0568 -6.0254 6.8387 -1526.9104 -687.8516 -253.1485 -23.4970 -19.6512 -51.8835 -33.6838 -8.3535 -13.3786 -398.7289 -336.2577 -144.2645 -18.3426 -20.5896 0.8820 0 -499.9235241 5.671E-9 8.984E-6 6.7633108,-5.6302462,-1.1330646,-4.5318162,-2.4231027,-2.8156002 C01 [X(C9H12O2)] -0.0097387 -0.3175309 -0.1993824 @ 0.000018227 0.000013226 0.000038497 -0.000009873 -0.000002819 0.000015039 -0.000026685 0.000004060 -0.000006721 -0.000000147 0.000004477 -0.000008502 0.000004191 -0.000002827 -0.000021434 0.000011692 0.000007997 -0.000000961 0.000010703 -0.000004723 -0.000003192 -0.000003945 -0.000007936 0.000005250 -0.000004835 0.000003882 0.000002988 -0.000003514 -0.000002534 0.000000415 0.000002037 0.000001492 -0.000029536 -0.000001097 0.000001974 0.000000605 0.000001436 -0.000000855 0.000002661 0.000005312 -0.000008634 -0.000002474 -0.000002027 -0.000002779 0.000003235 -0.000002907 0.000005802 0.000006405 0.000000432 -0.000001822 0.000001259 -0.000000642 -0.000000371 0.000002410 -0.000000905 -0.000002435 0.000003748 0.000000491 -0.000001518 0.000000696 0.000001204 -0.000003847 -0.000009209 0.000002580 -0.000003873 0.000006123 -0.000001728 0.000004062 -0.000007305 140.0951 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000102910 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32510.inp" -scrdir="/scratch/" chk=000102910-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 000102910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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| 0.000103 0.000031 0.030255 0.010363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.679000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.7055633373 134 312 134 41 41 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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781716 0.000000 1.472798 2.515729 0.000000 2.428614 3.036517 1.520817 0.000000 2.470056 1.465467 1.560021 2.538986 0.000000 2.789190 4.099978 2.554439 1.417642 3.401649 0.000000 3.721057 3.197625 2.545721 1.418983 3.330761 2.447337 0.000000 4.185187 5.030540 3.850432 2.453642 4.608333 1.412327 2.822221 0.000000 4.859568 4.328761 3.848598 2.459297 4.558395 2.828373 1.414649 2.445261 0.000000 5.049054 5.128494 4.361218 2.841853 5.087175 2.453519 2.450327 1.415342 1.413607 0.000000 1.463933 4.453735 2.457352 3.722480 3.180282 4.237399 4.849594 5.618191 6.096833 6.422733 0.000000 2.132578 2.737937 1.112229 2.166149 2.181289 3.410171 2.696875 4.587848 4.090611 4.864656 2.567299 0.000000 2.686909 2.144578 2.182355 2.779167 1.109418 3.183644 3.746054 4.332208 4.761769 5.006300 3.601841 3.090920 0.000000 2.736042 2.042469 2.199816 3.493571 1.102537 4.353309 4.288490 5.632799 5.585030 6.156182 2.918162 2.510209 1.800884 0.000000 2.419315 4.512957 2.746172 2.168682 3.505641 1.094158 3.433236 2.186272 3.922269 3.449848 3.829085 3.718475 3.100675 4.297756 0.000000 4.085645 2.970751 2.747634 2.181319 3.401495 3.441279 1.096919 3.918730 2.179414 3.442755 4.963145 2.488647 4.080280 4.199065 4.337210 0.000000 4.817382 5.957381 4.727548 3.444498 5.430051 2.175218 3.918205 1.096017 3.438699 2.179473 6.240147 5.538123 4.992658 6.419796 2.518244 5.014609 0.000000 5.832428 4.877825 4.722056 3.449709 5.352099 3.924227 2.178008 3.440369 1.095892 2.180222 6.990032 4.792454 5.643510 6.342296 5.018038 2.505811 4.346893 0.000000 6.111974 6.100893 5.456915 3.937656 6.139831 3.446282 3.444091 2.182895 2.180735 1.095808 7.491301 5.941007 6.006193 7.220190 4.357140 4.348559 2.512855 2.513857 0.000000 2.132518 4.730350 2.730228 3.928383 3.684687 4.648012 4.823244 5.954064 6.096354 6.582080 1.110001 2.385133 4.331362 3.438561 4.435393 4.765902 6.664939 6.886187 7.640769 0.000000 2.058208 5.447236 3.367886 4.444712 4.090800 4.668188 5.668116 6.003766 6.813680 6.960346 1.101433 3.595466 4.303230 3.835369 4.048353 5.900416 6.465702 7.759459 7.988009 1.804314 0.000000 2.148056 4.185125 2.791907 4.239230 2.955184 4.858547 5.310769 6.267775 6.627590 7.037241 1.109159 2.881704 3.406562 2.333411 4.461268 5.310192 6.917514 7.486609 8.124007 1.805850 1.799992 0.000000 4.067407 0.992185 2.731739 2.712068 2.015032 3.682695 2.627114 4.388783 3.551434 4.336686 4.985008 3.075204 2.397022 2.874184 4.273119 2.561484 5.328596 4.069709 5.249379 5.256293 5.934495 4.886837 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23OOCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7224918 0.7408871 0.5932530 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= 3915 LenP2D= 13806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.07D-03 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.755005639926 -499.804810514664 -0.049804874738 -499.911731963401 -0.106921448736 -499.920103059055 -0.008371095654 -499.923157816981 -0.003054757927 -499.923466712411 -0.000308895430 -499.923477634597 -0.000010922186 -499.923521985344 -0.000044350747 -499.923521942234 0.000000043110 -499.923522141620 -0.000000199386 -499.923522168699 -0.000000027079 -499.923522172100 -0.000000003402 -499.923522172328 -0.000000000228 -499.923522172342 -0.000000000014 -499.923522172345 -0.000000000002 -499.923522172 15 4.974133461646e+02 -2.363687297765e+03 7.676448660908e+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= 5.30D-15 1.39D-09 XBig12= 2.03D+02 8.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 4.58D+01 1.29D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.10D-01 5.43D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 3.38D-05 5.70D-04. 38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 4.13D-09 5.72D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.89D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.292 1.491 91.940 -0.645 17.189 73.986 223.320 1.932 168.912 -1.240 53.780 131.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.100S 2017-07-30T10:34:53.000+02:00 -18.76895 -18.75941 -9.95727 -9.94393 -9.94188 -9.91732 -9.91030 -9.90972 -9.90868 -9.90825 -9.90387 -0.93957 -0.92443 -0.78007 -0.71071 -0.67644 -0.65428 -0.61871 -0.57000 -0.54729 -0.51865 -0.46685 -0.46028 -0.43803 -0.42410 -0.39991 -0.39734 -0.38966 -0.37565 -0.37397 -0.36295 -0.34457 -0.32116 -0.30419 -0.30255 -0.28901 -0.26631 -0.23256 -0.22866 -0.22316 -0.20231 -0.04229 -0.04155 0.03369 0.06185 0.08312 0.09020 0.10386 0.11510 0.12054 0.13273 0.13673 0.14417 0.14864 0.15982 0.16651 0.17049 0.17462 0.19438 0.19828 0.22059 0.22698 0.23584 0.25724 0.27234 0.27883 0.28254 0.28843 0.29794 0.30931 0.32926 0.34093 0.34639 0.35004 0.36577 0.37023 0.38004 0.39696 0.40352 0.40816 0.41723 0.44166 0.44333 0.45385 0.48039 0.49217 0.50008 0.54377 0.57055 0.60222 0.61579 0.62700 0.64592 0.67037 0.72068 0.72988 0.78549 0.79027 0.85305 0.88015 0.88590 0.90915 0.91290 0.92185 0.95759 0.96758 1.01292 1.03128 1.03885 1.04880 1.06987 1.09719 1.11730 1.13097 1.17050 1.18812 1.20523 1.27231 1.31439 1.33621 1.49153 1.64757 1.71991 22.30689 22.49644 22.53081 22.55340 22.56584 22.62234 22.65595 22.68003 22.77556 41.47949 41.53853 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 O C C C C C C C C C H H H H H H H H H H H H -0.301383 -0.439146 -0.128832 0.406890 -0.355064 -0.381793 -0.453116 -0.220876 -0.227175 -0.237897 -0.510755 0.199009 0.211385 0.214980 0.273437 0.260558 0.226367 0.228496 0.229032 0.208034 0.237902 0.204409 0.355537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.301383 -0.083609 0.070177 0.406890 0.071301 -0.108356 -0.192558 0.005491 0.001321 -0.008865 0.139590 0.00000 -1.37957726e-03 -3.28142181e-01 1.81586952e-01 1.33292442e+02 1.49060788e+00 9.19402764e+01 -6.44794167e-01 1.71889636e+01 7.39858847e+01 -9.3819 -2.7829 -0.0001 0.0003 0.0004 14.9973 36.5871 49.5014 85.8459 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 36.0000 49.4623 85.8328 118.1365 160.3381 178.8071 230.8091 316.4699 327.2486 363.8626 385.7961 411.7036 467.0436 537.9280 604.8114 615.7530 707.6494 763.9709 769.8636 860.8506 903.8284 925.8013 955.6800 980.0566 988.5138 990.3861 998.0421 1026.1001 1037.8032 1052.2896 1081.9860 1112.3514 1147.4485 1150.6679 1172.5467 1185.5193 1207.9509 1271.0487 1309.0192 1319.4251 1340.2662 1374.9103 1387.4424 1435.1725 1440.9185 1459.2271 1462.4446 1474.4096 1483.7563 1591.7892 1613.7515 2939.9299 2954.0919 2982.3267 3018.9397 3081.7455 3104.0968 3118.8152 3128.0424 3141.3177 3157.7072 3169.9007 3536.4775 2.1062 4.2263 3.9200 2.6116 2.5775 1.6808 3.4670 3.8763 4.2658 2.3255 1.6627 2.0917 5.2203 3.2197 3.8702 6.3786 1.8476 1.7168 3.0160 1.2418 3.8844 1.5459 2.4964 1.4028 5.5602 4.1233 1.3227 2.2651 2.9526 4.6268 1.6008 1.2610 1.1978 1.4549 1.0561 1.1113 1.9543 1.2216 1.5390 1.1934 1.3843 1.4716 3.6952 1.4000 1.5792 1.0791 1.0732 1.0617 2.2420 6.1199 6.0687 1.0344 1.0818 1.0657 1.1027 1.0996 1.0983 1.0861 1.0876 1.0931 1.0971 1.0983 1.0658 0.0016 0.0061 0.0170 0.0215 0.0390 0.0317 0.1088 0.2287 0.2692 0.1814 0.1458 0.2089 0.6709 0.5489 0.8341 1.4249 0.5451 0.5904 1.0532 0.5422 1.8696 0.7807 1.3433 0.7939 3.2012 2.3829 0.7763 1.4052 1.8736 3.0186 1.1041 0.9193 0.9292 1.1350 0.8555 0.9202 1.6801 1.1628 1.5538 1.2241 1.4651 1.6391 4.1910 1.6990 1.9318 1.3539 1.3523 1.3598 2.9081 9.1362 9.3115 5.2674 5.5621 5.5847 5.9214 6.1531 6.2349 6.2246 6.2700 6.3556 6.4451 6.5025 7.8539 3.9591 0.6526 3.2111 5.2839 0.2524 0.6444 1.7523 1.9463 4.0713 27.7765 137.2968 66.7238 3.9406 19.8314 1.6294 0.4544 42.8011 46.8644 1.1799 1.1471 9.3473 5.3888 52.6038 1.4262 8.0989 22.7973 0.4701 26.2976 28.9960 101.3124 8.0340 1.2363 29.5994 15.8461 0.1494 1.1614 3.1709 1.8423 9.4251 8.2322 12.3068 15.4501 5.7720 6.5338 6.5355 0.2375 11.7774 11.9289 15.8749 1.1355 3.2901 73.8112 28.4831 52.6810 68.5756 40.9972 26.0909 4.2021 2.4852 28.4859 25.5465 10.1345 4.7738 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 -0.13 -0.04 0.04 0.01 -0.01 0.02 -0.07 -0.01 0.00 -0.03 0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.03 0.05 0.10 -0.07 0.18 -0.03 0.00 -0.07 0.07 0.07 -0.06 0.00 -0.01 -0.10 0.01 0.00 -0.03 -0.03 0.01 -0.03 0.02 -0.03 0.05 -0.02 -0.03 0.05 0.00 -0.05 0.09 0.40 -0.46 0.22 -0.04 0.04 -0.09 0.04 0.15 0.63 -0.03 0.09 0.01 0.00 0.01 -0.10 -0.05 0.06 0.19 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.06 0.08 0.01 -0.15 0.16 0.01 0.12 -0.17 0.01 -0.16 0.16 0.01 0.12 -0.18 0.01 -0.02 -0.02 0.00 -0.03 -0.13 0.00 -0.09 0.03 0.02 0.15 0.05 -0.01 0.02 0.08 0.00 -0.25 0.29 0.02 0.22 -0.28 0.00 -0.27 0.29 0.01 0.22 -0.31 0.01 -0.02 -0.02 -0.02 -0.10 -0.12 0.00 -0.02 -0.20 0.00 0.00 -0.09 -0.06 0.13 0.11 -0.08 -0.01 -0.08 0.33 -0.08 -0.06 -0.04 -0.05 0.05 -0.05 -0.05 0.06 0.02 0.03 0.09 -0.02 -0.03 0.06 -0.07 0.01 0.02 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