Gaussian 09 GINC-KIMIK2024 CBGUSER 000297921 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14192.inp" -scrdir="/scratch/" chk=000297921.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297921 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 13 3 4 6 15 5 16 17 7 8 9 18 19 20 21 22 10 23 11 24 25 26 27 12 28 12 29 13 14 30 31 32 1.2148 1.543 1.5165 1.5339 1.1213 1.5346 1.1066 1.1072 1.4048 1.4041 1.5266 1.1073 1.109 1.0955 1.0966 1.0959 1.3957 1.0884 1.3937 1.0889 1.096 1.0958 1.0962 1.4016 1.0898 1.4062 1.0951 1.493 1.5036 1.0971 1.0971 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 16 2 2 7 3 3 3 9 9 18 2 2 2 20 20 21 4 4 10 4 4 11 5 5 5 25 25 26 7 7 12 8 8 12 10 10 11 1 1 12 13 13 13 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 6 15 6 15 15 5 16 17 16 17 17 7 8 8 9 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 25 26 27 26 27 27 12 28 28 12 29 29 11 13 13 12 14 14 30 31 32 31 32 32 111.2748 110.8776 107.8205 110.0281 109.0054 107.7234 112.0348 110.2431 109.1955 109.8628 109.7563 105.5406 119.6559 121.1619 119.1819 111.6247 110.0192 109.75 109.7467 109.7209 105.8142 111.2503 111.1809 112.0372 107.5194 107.427 107.1924 120.5023 119.9726 119.5251 120.2585 119.9423 119.7991 111.1273 111.7489 111.6173 107.4094 107.2882 107.4134 120.3347 119.1625 120.5028 120.579 120.5001 118.9208 119.1435 123.0281 117.8283 121.1632 120.722 118.1147 111.8948 111.8946 110.562 108.0117 107.1175 107.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 6 6 6 15 15 15 3 3 6 6 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 8 8 2 2 7 7 3 3 3 18 18 18 19 19 19 4 4 23 23 4 4 24 24 7 7 28 28 8 8 29 29 10 10 11 11 1 1 1 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 9 18 19 10 23 10 23 11 24 11 24 25 26 27 25 26 27 25 26 27 12 28 12 28 12 29 12 29 11 13 11 13 10 13 10 13 1 14 1 14 30 31 32 30 31 32 64.1489 -58.5301 -174.046 -173.0402 64.2808 -51.2351 -55.34 -178.019 66.4651 -119.1748 61.014 117.5275 -62.2838 -0.3935 179.7952 62.3666 -177.8264 -57.9037 -174.1037 -54.2966 65.6261 -55.3928 64.4143 -175.663 178.7577 56.6676 -59.3716 -58.3478 179.5622 63.523 57.2744 -64.8157 179.1451 -179.7868 0.1935 0.0283 -179.9914 179.7968 -0.2774 -0.0154 179.9105 179.8862 -60.1472 60.162 -57.867 62.0996 -177.5912 57.9987 177.9653 -61.7255 -0.0193 179.9821 -179.9997 0.0017 -0.0065 179.987 -179.9325 0.0611 -0.0027 179.9932 179.9958 -0.0082 0.0156 -179.9805 -179.978 0.0258 -180.0 -0.0044 -0.004 179.9917 -119.2944 119.3285 0.0169 60.71 -60.6671 -179.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6678 LenP2D= 22296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.09D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00308 0.00309 0.00413 0.00549 0.00717 0.00776 0.00858 0.01418 0.01681 0.02032 0.02065 0.02077 0.02090 0.02105 0.02113 0.02122 0.03308 0.03527 0.03927 0.04760 0.04821 0.04891 0.05453 0.05499 0.05549 0.05565 0.05700 0.07293 0.07413 0.08327 0.08582 0.12203 0.12398 0.14797 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16199 0.16645 0.16913 0.18394 0.20987 0.21962 0.22109 0.22442 0.23057 0.24286 0.25000 0.25059 0.25291 0.28719 0.28990 0.29343 0.29732 0.31250 0.31428 0.31809 0.32336 0.32748 0.32892 0.32915 0.33205 0.33648 0.34010 0.34030 0.34072 0.34114 0.34145 0.34153 0.34181 0.34228 0.34558 0.34846 0.34976 0.35091 0.41308 0.41693 0.44903 0.45112 0.45665 0.47654 0.77598 RFO step: Lambda=-1.18734716D-06. 1 2 3 0.00110805 0.00000115 0.00000000 0.00000098 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39468 2.94385 2.89077 2.93427 2.09702 2.91989 2.09705 2.09698 2.68006 2.68962 2.91757 2.09712 2.09300 2.08971 2.08780 2.08988 2.66613 2.07298 2.65520 2.07233 2.08904 2.09143 2.09103 2.68251 2.06992 2.68880 2.07001 2.83946 2.88539 2.09011 2.09018 2.07948 1.95858 1.93255 1.87314 1.93813 1.87693 1.88074 1.99260 1.90813 1.88905 1.90911 1.90558 1.85425 2.11000 2.11379 2.05937 1.96485 1.90423 1.91034 1.91175 1.91322 1.85627 1.92757 1.94346 1.93866 1.89035 1.88063 1.88102 2.11653 2.07811 2.08854 2.11276 2.08793 2.08249 1.94435 1.93974 1.93659 1.88162 1.88043 1.87833 2.10191 2.08144 2.09984 2.10687 2.11921 2.05710 2.06894 2.14237 2.07188 2.10700 2.10196 2.07422 1.93680 1.93759 1.90267 1.87559 1.90556 1.90513 1.09877 -1.04591 -3.05854 -3.00791 1.13060 -0.88203 -0.95952 -3.10420 1.16635 -2.07100 1.07917 2.03876 -1.09425 -0.01496 3.13522 1.01917 3.12012 -1.06644 -3.07594 -0.97499 1.12164 -1.02454 1.07641 -3.11015 3.11941 0.99324 -1.03140 -1.01963 3.13738 1.11274 1.00266 -1.12352 3.13503 -3.13251 0.00960 0.00076 -3.14032 3.13289 -0.00883 -0.00036 3.14111 -3.13888 -1.04015 1.04922 -1.01697 1.08176 -3.11206 1.01355 3.11228 -1.08153 -0.00084 -3.14126 3.14023 -0.00019 0.00004 3.14148 -3.14142 0.00001 0.00050 -3.14021 3.14090 0.00019 -0.00011 3.14064 -3.14155 -0.00080 -3.14043 0.00275 0.00205 -3.13797 -2.10236 2.09619 -0.00306 1.03766 -1.04698 3.13695 0.00016 -0.00009 -0.00010 0.00003 0.00009 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00001 -0.00006 -0.00005 -0.00005 0.00005 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 0.00005 -0.00001 0.00010 0.00000 -0.00032 -0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00006 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00011 -0.00003 -0.00005 -0.00005 -0.00008 0.00005 0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00006 0.00000 -0.00006 0.00003 0.00001 -0.00004 -0.00007 -0.00010 0.00017 0.00006 -0.00019 0.00013 0.00020 0.00020 -0.00005 -0.00014 -0.00011 -0.00011 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00031 0.00010 -0.00005 0.00004 0.00002 0.00000 -0.00004 -0.00003 -0.00008 0.00000 0.00006 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00007 -0.00001 -0.00010 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00040 -0.00010 -0.00003 -0.00003 -0.00009 0.00008 0.00002 -0.00002 0.00004 -0.00003 -0.00010 0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00010 0.00007 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2.09005 2.09016 2.07930 1.95807 1.93240 1.87310 1.93785 1.87789 1.88084 1.99248 1.90827 1.88878 1.90932 1.90569 1.85418 2.10996 2.11363 2.05956 1.96466 1.90449 1.91063 1.91170 1.91313 1.85604 1.92786 1.94302 1.93939 1.89006 1.88063 1.88070 2.11622 2.07831 2.08865 2.11274 2.08768 2.08276 1.94438 1.93986 1.93660 1.88150 1.88031 1.87840 2.10222 2.08149 2.09948 2.10697 2.11945 2.05677 2.06865 2.14185 2.07268 2.10719 2.10090 2.07510 1.93811 1.93880 1.90201 1.87504 1.90495 1.90436 1.09957 -1.04540 -3.05787 -3.00797 1.13025 -0.88222 -0.95958 -3.10455 1.16616 -2.07175 1.07744 2.03881 -1.09519 -0.01545 3.13375 1.01857 3.11907 -1.06769 -3.07752 -0.97702 1.11940 -1.02506 1.07544 -3.11132 3.11861 0.99243 -1.03223 -1.02018 3.13683 1.11216 1.00220 -1.12398 3.13454 -3.13294 0.00895 0.00128 -3.14002 3.13343 -0.00847 -0.00077 3.14051 -3.13892 -1.04024 1.04930 -1.01684 1.08184 -3.11180 1.01333 3.11202 -1.08163 -0.00129 -3.14139 3.14000 -0.00009 0.00028 3.14142 -3.14101 0.00013 0.00075 -3.13981 3.14083 0.00027 -0.00025 3.14035 -3.14141 -0.00080 -3.13850 0.00197 0.00413 -3.13859 -2.10440 2.09317 -0.00547 1.03832 -1.04730 3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000056 0.003608 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559733e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 13 3 4 6 15 5 16 17 7 8 9 18 19 20 21 22 10 23 11 24 25 26 27 12 28 12 29 13 14 30 31 32 1.2672 1.5578 1.5297 1.5528 1.1097 1.5451 1.1097 1.1097 1.4182 1.4233 1.5439 1.1097 1.1076 1.1058 1.1048 1.1059 1.4109 1.097 1.4051 1.0966 1.1055 1.1067 1.1065 1.4195 1.0954 1.4228 1.0954 1.5026 1.5269 1.106 1.1061 1.1004 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 16 2 2 7 3 3 3 9 9 18 2 2 2 20 20 21 4 4 10 4 4 11 5 5 5 25 25 26 7 7 12 8 8 12 10 10 11 1 1 12 13 13 13 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 6 15 6 15 15 5 16 17 16 17 17 7 8 8 9 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 25 26 27 26 27 27 12 28 28 12 29 29 11 13 13 12 14 14 30 31 32 31 32 32 112.2184 110.7269 107.323 111.0468 107.5401 107.7587 114.1677 109.3276 108.2344 109.3839 109.1818 106.241 120.8938 121.1115 117.9929 112.5773 109.1046 109.4546 109.5351 109.6192 106.3564 110.4418 111.3518 111.077 108.3089 107.7519 107.7744 121.2682 119.067 119.6647 121.0524 119.6297 119.318 111.4029 111.139 110.9585 107.8091 107.7407 107.6204 120.4303 119.2578 120.3118 120.7148 121.4218 117.8634 118.5413 122.7488 118.7098 120.7224 120.4335 118.844 110.9703 111.0157 109.0147 107.4634 109.1805 109.1557 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 6 6 6 15 15 15 3 3 6 6 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 8 8 2 2 7 7 3 3 3 18 18 18 19 19 19 4 4 23 23 4 4 24 24 7 7 28 28 8 8 29 29 10 10 11 11 1 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 9 18 19 9 18 19 9 18 19 10 23 10 23 11 24 11 24 25 26 27 25 26 27 25 26 27 12 28 12 28 12 29 12 29 11 13 11 13 10 13 10 13 1 14 1 14 30 31 32 30 31 62.9549 -59.9261 -175.2414 -172.3403 64.7787 -50.5367 -54.9767 -177.8577 66.827 -118.6597 61.832 116.8124 -62.6958 -0.8571 179.6347 58.394 178.7697 -61.1024 -176.2385 -55.8629 64.2651 -58.702 61.6736 -178.1984 178.729 56.9082 -59.0948 -58.4206 179.7586 63.7555 57.4481 -64.3727 179.6242 -179.4797 0.5498 0.0435 -179.927 179.5016 -0.5057 -0.0205 179.9722 -179.8445 -59.5961 60.116 -58.2681 61.9803 -178.3076 58.0723 178.3207 -61.9672 -0.0484 -179.9809 179.9219 -0.0106 0.0024 179.9936 -179.9904 0.0008 0.0287 -179.921 179.9605 0.0108 -0.0061 179.9456 -179.9976 -0.0459 -179.9331 0.1574 0.1172 -179.7922 -120.4563 120.1027 -0.1756 59.4534 -59.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.507506 0.000000 7.103993 1.542971 0.000000 5.017644 1.516460 2.525549 0.000000 7.175923 2.551926 1.534572 3.064403 0.000000 7.069861 1.533923 2.533891 2.499177 3.902435 0.000000 4.788980 2.526088 3.598529 1.404773 3.691328 3.561443 0.000000 4.178979 2.544517 3.113288 1.404056 3.737966 3.094116 2.422429 0.000000 8.145185 3.908933 2.532248 4.464214 1.526645 5.061986 5.162101 4.870822 0.000000 3.637442 3.814710 4.766870 2.431401 4.727594 4.726211 1.395701 2.797887 6.086113 0.000000 2.785573 3.823026 4.408540 2.426086 4.760714 4.381464 2.791383 1.393704 5.838234 2.421041 0.000000 2.362625 4.332930 5.107580 2.816586 5.194202 5.070880 2.426577 2.431846 6.394288 1.401562 1.406208 0.000000 1.214848 5.824932 6.546674 4.308478 6.537174 6.508473 3.815918 3.776210 7.637491 2.544487 2.483254 1.492982 0.000000 2.367049 6.702497 7.518060 5.222946 7.341639 7.475043 4.364986 5.001490 8.494593 2.969292 3.843381 2.570098 1.503573 0.000000 7.109984 1.121294 2.167261 2.159733 2.737987 2.158106 2.581696 3.452167 4.155792 3.976377 4.585802 4.806897 6.281215 6.945053 0.000000 6.778767 2.187899 1.106603 2.770204 2.175649 2.820259 4.035164 2.819630 2.768334 5.007764 4.088861 5.040811 6.402246 7.537805 3.095364 0.000000 8.172544 2.174895 1.107235 3.473876 2.174756 2.700242 4.511714 4.098607 2.758449 5.762399 5.441792 6.163160 7.618036 8.576063 2.530776 1.762694 0.000000 7.714631 2.775873 2.178205 3.416227 1.107342 4.160097 3.721447 4.391729 2.167758 4.850774 5.378812 5.584696 6.936384 7.555811 2.491981 3.094158 2.545636 0.000000 6.225608 2.793772 2.176013 2.708746 1.109025 4.243190 3.144189 3.235332 2.168688 3.940702 4.010308 4.325353 5.583727 6.365764 3.075851 2.535095 3.092790 1.767905 0.000000 8.159041 2.184325 2.812501 3.459881 4.193383 1.095539 4.441358 4.132500 5.195374 5.693658 5.453031 6.129540 7.581451 8.509976 2.471456 3.227820 2.525835 4.324675 4.771667 0.000000 6.922065 2.184261 3.495792 2.715720 4.724547 1.096603 3.474950 3.347715 6.005287 4.529350 4.429260 4.939065 6.309416 7.173650 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5.897545 6.646384 4.367901 6.670890 6.605342 3.851759 3.817408 7.806453 2.565237 2.517191 1.502575 0.000000 2.428451 6.798187 7.637588 5.302985 7.499679 7.593606 4.421338 5.065845 8.688161 3.010512 3.902082 2.608201 1.526880 0.000000 7.190860 1.109696 2.165108 2.143522 2.783878 2.166464 2.597272 3.455573 4.217769 4.006756 4.605851 4.845545 6.328579 7.016582 0.000000 6.907486 2.191477 1.109712 2.807763 2.181077 2.834326 4.089376 2.879214 2.801103 5.084383 4.164000 5.131609 6.509099 7.664695 3.085983 0.000000 8.297955 2.177152 1.109673 3.501259 2.178429 2.701697 4.554680 4.155039 2.790230 5.826141 5.512110 6.245190 7.713242 8.688185 2.520244 1.775285 0.000000 7.866221 2.824005 2.177481 3.476924 1.109746 4.210619 3.817861 4.457654 2.181980 4.963066 5.466816 5.699801 7.060356 7.705066 2.545703 3.094190 2.532525 0.000000 6.391284 2.845642 2.180397 2.790762 1.107569 4.306983 3.262727 3.311832 2.181442 4.079743 4.114282 4.463326 5.730583 6.539548 3.117263 2.535478 3.093579 1.774968 0.000000 8.286563 2.198472 2.795657 3.500872 4.203858 1.105826 4.510686 4.185050 5.197468 5.779253 5.522077 6.221953 7.686007 8.640626 2.497900 3.194464 2.475786 4.340351 4.794886 0.000000 7.080966 2.209268 3.530034 2.778525 4.795396 1.104817 3.546528 3.436383 6.081587 4.623519 4.534068 5.054323 6.436988 7.318070 2.530558 3.845377 3.731639 4.920065 5.018873 1.791944 0.000000 6.937659 2.206622 2.827288 2.841288 4.308741 1.105917 4.113134 2.921614 5.304637 5.108871 4.200247 5.161366 6.537858 7.691035 3.098546 2.652652 3.041711 4.803373 4.575918 1.786519 1.785959 0.000000 5.835987 2.759418 3.876632 2.174029 3.885676 3.845461 1.096975 3.430607 5.409675 2.173896 3.911108 3.447274 4.736195 5.050824 2.324650 4.558777 4.614146 3.591852 3.533720 4.549509 3.710969 4.576105 0.000000 4.886024 2.778845 3.033625 2.184410 3.927986 3.031699 3.433241 1.096631 4.859429 3.915607 2.164671 3.445621 4.681462 6.029420 3.835767 2.407650 3.892924 4.732401 3.618936 3.964247 3.527257 2.458133 4.341972 0.000000 8.633378 4.799638 3.533573 5.216304 2.202591 6.072626 5.720061 5.662909 1.105474 6.549877 6.495256 6.915990 8.072763 8.827594 4.905301 3.817509 3.807254 2.529007 2.527995 6.180394 6.970614 6.312269 5.772230 5.676100 0.000000 9.291804 4.288302 2.836026 5.171593 2.200220 5.231456 5.964197 5.680314 1.106739 7.042628 6.797632 7.427435 8.748435 9.636762 4.436829 3.163517 2.602039 2.549549 3.108984 5.069506 6.234250 5.459916 5.976889 5.468833 1.787549 0.000000 8.071345 4.301087 2.837243 4.732789 2.197774 5.308580 5.620608 4.826095 1.106526 6.444469 5.757327 6.518737 7.706309 8.724758 4.788130 2.615266 3.153475 3.108344 2.546825 5.465195 6.311542 5.258674 5.939670 4.532052 1.786598 1.786249 0.000000 4.060812 4.732578 5.728767 3.448825 5.581331 5.685109 2.168154 3.914259 6.965271 1.095354 3.443034 2.187319 2.803294 2.645394 4.670405 6.073465 6.676220 5.534436 4.802404 6.612240 5.411723 6.094331 2.489118 5.010875 7.160719 7.776026 7.267568 0.000000 2.474662 4.756538 5.210257 3.462055 5.622132 5.184585 3.909312 2.186075 6.559467 3.425791 1.095400 2.163622 2.679484 4.198340 5.589831 4.695671 6.216394 6.344764 4.872943 6.240768 5.300003 4.732522 5.006258 2.513207 7.093492 7.407236 6.183338 4.336757 0.000000 3.159367 6.758561 7.488434 5.322250 7.136704 7.743307 4.317434 5.264083 8.277124 2.974538 4.239382 2.902925 2.182536 1.106038 6.872434 7.606623 8.540255 7.259376 6.142871 8.739544 7.553941 7.935328 4.814173 6.268474 8.292881 9.247866 8.392095 2.425491 4.667873 0.000000 3.157998 6.763561 7.788869 5.329724 7.762188 7.444519 4.324671 5.270809 9.067089 2.980311 4.244631 2.907415 2.183137 1.106076 6.879826 7.912521 8.782443 7.863605 6.890261 8.470954 7.020839 7.632521 4.821780 6.275272 9.263597 9.947131 9.189758 2.430220 4.671947 1.783529 0.000000 2.527840 7.826037 8.621628 6.313267 8.473983 8.578600 5.501052 5.938579 9.596645 4.091583 4.669435 3.516648 2.153399 1.100413 8.090717 8.574793 9.687264 8.726242 7.481609 9.643502 8.297603 8.602763 6.150913 6.832489 9.706282 10.575712 9.565794 3.737213 4.748834 1.798326 1.798080 0.000000 1.2196542 0.3078705 0.2897709 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6648 LenP2D= 22129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.275216882229 -580.341567192195 -0.066350309966 -580.535754842694 -0.194187650499 -579.863567556252 0.672187286441 -580.543765532619 -0.680197976366 -580.617929123896 -0.074163591277 -580.618420271993 -0.000491148097 -580.618507020941 -0.000086748948 -580.618513867740 -0.000006846799 -580.618607587344 -0.000093719604 -580.618607459962 0.000000127382 -580.618607843153 -0.000000383191 -580.618607915928 -0.000000072775 -580.618607931577 -0.000000015649 -580.618607933012 -0.000000001435 -580.618607933076 -0.000000000063 -580.618607933100 -0.000000000024 -580.618607933 17 5.781996206753e+02 -3.060976400507e+03 1.046476272402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02620728e+00 2.40282642e-01 -1.03263545e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029872063 -0.008890578 0.070539083 0.004216137 0.002892865 -0.003173949 0.002054100 -0.000125782 -0.003049046 0.011413860 0.002429031 -0.009661447 -0.002420726 -0.001824471 0.000482699 0.000676094 0.006667163 -0.000823767 0.000103279 0.000319366 -0.003491658 0.000147375 -0.000082244 0.005871641 0.000642359 -0.005671949 -0.001530669 -0.004601997 -0.000683341 -0.009734363 0.000086138 -0.000152546 0.012447552 -0.006838612 -0.001808318 0.003054179 0.024672786 0.007283911 -0.055926461 -0.013908163 -0.003265590 -0.009298368 -0.002783053 -0.001617369 0.006673680 -0.001696509 -0.000304714 0.001194568 0.001471758 0.000502110 -0.001267726 0.000875517 0.001433516 -0.000978814 0.000795998 0.000564310 0.000530855 0.006802261 0.001094239 -0.001000146 -0.003513514 0.004182928 -0.002196466 -0.001133317 -0.001385466 0.006297635 0.003418426 0.000829255 -0.004111318 0.002506983 0.000569715 0.004084525 0.000007615 -0.006067128 -0.002799166 0.006490106 0.002755614 -0.000521261 -0.002018035 -0.000379588 0.006340368 -0.002430976 -0.000598842 -0.002743674 -0.001810998 -0.000416048 -0.000724220 0.004031359 -0.002879178 -0.004016133 0.002108267 0.004577540 -0.003891491 0.000507543 0.000051589 0.003423357 0.070539083 0.010835392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.626139705058 -580.626179711517 -0.000040006459 -580.626161824807 0.000017886710 -580.626205063122 -0.000043238315 -580.626316255381 -0.000111192259 -580.626315967804 0.000000287577 -580.626316552846 -0.000000585043 -580.626316577256 -0.000000024410 -580.626316618948 -0.000000041692 -580.626316619693 -0.000000000744 -580.626316619837 -0.000000000144 -580.626316619841 -0.000000000005 -580.626316619851 -0.000000000009 -580.626316620 13 5.775072313382e+02 -3.036935374830e+03 1.034873366358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13255 0.85915 0.97659 0.86717 1.28231 0.96922 1.11078 0.41104 0.36065 0.26050 1.17432 0.81404 0.72116 0.62155 0.85196 0.85969 0.91047 0.05968 0.03178 0.17782 1.17433 0.81420 0.72557 0.63030 0.89078 0.86305 0.89237 0.16183 0.05468 0.16440 1.17446 0.81392 0.76040 0.41191 0.90351 0.73875 0.91746 -0.12891 0.18285 -0.32176 1.17430 0.81428 0.72400 0.61079 0.90420 0.85788 0.89189 0.15410 0.06494 0.15694 1.17427 0.81429 0.72493 0.70554 0.91991 0.87125 0.90879 0.22935 0.16086 0.21099 1.17438 0.81400 0.75010 0.56221 0.91173 0.77391 0.92977 0.12877 0.24666 0.17799 1.17436 0.81399 0.74878 0.56240 0.91852 0.77175 0.92937 0.10135 0.23975 0.14119 1.17426 0.81436 0.72464 0.68744 0.89541 0.89572 0.90834 0.18971 0.18617 0.21537 1.17440 0.81396 0.75171 0.57706 0.92045 0.75256 0.93310 0.07746 0.23922 0.10306 1.17440 0.81396 0.75336 0.57945 0.91740 0.73617 0.94935 0.08852 0.21132 0.15214 1.17437 0.81392 0.75255 0.47295 0.89208 0.79280 0.91872 -0.06316 0.21410 -0.26445 1.17466 0.81385 0.79371 0.34399 0.90372 0.67190 0.87177 0.07730 0.17379 0.05258 1.17420 0.81426 0.72604 0.71865 0.91900 0.91928 0.89887 0.23234 0.20400 0.18546 0.51726 0.27926 0.51395 0.29305 0.51332 0.29382 0.51370 0.29786 0.51349 0.26879 0.51080 0.27367 0.51054 0.26120 0.51130 0.27537 0.51609 0.24829 0.51616 0.24976 0.51112 0.27120 0.51072 0.28226 0.51059 0.27837 0.51746 0.24324 0.50978 0.21568 0.50496 0.25853 0.50489 0.25829 0.50593 0.23459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229940 -0.222471 -0.371508 0.547419 -0.353313 -0.720173 -0.469526 -0.401458 -0.691418 -0.342969 -0.376071 0.296113 0.122726 -0.792095 0.203474 0.192996 0.192853 0.188444 0.217721 0.215537 0.228257 0.213327 0.235623 0.234078 0.217685 0.207022 0.211039 0.239293 0.274540 0.236507 0.236813 0.259477 0.00000 1.12306173e+00 2.61955065e-01 -1.09529279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8545 0.6658 -2.7840 4.0425 -90.5037 -87.4304 -83.0802 0.3333 11.6843 1.3787 -3.4990 -0.4256 3.9246 0.3333 11.6843 1.3787 8.9510 1.1974 -0.6897 -9.7804 12.1904 -51.0972 -0.8647 4.9406 -1.0829 -6.6279 -4227.5355 -859.5105 -499.6666 22.4553 154.7421 24.8667 -7.2632 -12.8869 -9.3176 -836.3470 -824.4496 -235.8900 24.0968 -11.3082 0.8449 0 -580.6263166 2.832E-9 1.036E-4 -2.6013903,-0.3164436,2.9178338,0.247789,8.687017,1.0250304 C01 [X(C13H18O1)] 1.1230617 0.2619551 -1.0952928 @ -0.000165964 0.000002253 0.000100998 -0.000100792 -0.000079397 -0.000098335 -0.000060779 0.000012796 0.000020082 0.000009256 0.000047834 0.000164089 -0.000001483 0.000060409 -0.000043648 0.000049532 -0.000085797 0.000089573 0.000134600 -0.000000975 -0.000188181 0.000011956 -0.000019042 0.000065362 0.000026233 0.000018596 0.000038282 0.000016551 0.000026865 0.000009707 0.000181555 0.000057541 -0.000006237 -0.000494751 -0.000120551 0.000172875 0.000458576 0.000048999 -0.000280593 0.000246551 0.000040240 0.000235592 0.000091509 0.000004313 -0.000071912 0.000016500 0.000010537 0.000008059 -0.000023748 0.000013900 0.000008574 -0.000035456 -0.000037091 0.000035990 -0.000000165 -0.000026742 -0.000025206 -0.000072857 0.000030710 0.000007540 0.000030123 -0.000034496 0.000009269 0.000006290 0.000084842 -0.000050620 -0.000036125 -0.000011403 0.000047707 0.000016828 0.000000185 -0.000048796 0.000014392 0.000038537 0.000042373 -0.000050503 -0.000041599 -0.000000426 0.000010677 -0.000005738 -0.000063806 -0.000017025 -0.000007275 0.000026700 -0.000020081 -0.000000953 -0.000009380 -0.000136435 0.000026132 -0.000078858 -0.000127116 -0.000063554 -0.000078794 0.000022149 0.000009922 -0.000037979 172.13849999999996 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000297921 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14640.inp" -scrdir="/scratch/" chk=000297921-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 000297921 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000102 0.032101 0.010939 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.537054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.9284597010 176 408 176 52 52 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609091 0.000000 7.230621 1.557818 0.000000 5.109918 1.529730 2.563028 0.000000 7.332716 2.604839 1.545141 3.137499 0.000000 7.192440 1.552750 2.559296 2.541100 3.957479 0.000000 4.866592 2.565015 3.653734 1.418227 3.793901 3.619338 0.000000 4.242770 2.572120 3.170509 1.423285 3.814569 3.151671 2.435563 0.000000 8.333716 3.975933 2.569611 4.559234 1.543912 5.123007 5.286523 4.974248 0.000000 3.705025 3.868226 4.841100 2.465564 4.847359 4.800069 1.410854 2.819020 6.233847 0.000000 2.837902 3.866752 4.480178 2.462330 4.858106 4.450948 2.814133 1.405073 5.965276 2.443279 0.000000 2.410201 4.395678 5.195286 2.865978 5.318111 5.156505 2.456481 2.457841 6.548568 1.419524 1.422849 0.000000 1.267212 5.897545 6.646385 4.367902 6.670890 6.605342 3.851759 3.817408 7.806452 2.565238 2.517192 1.502576 0.000000 2.428450 6.798187 7.637589 5.302985 7.499679 7.593606 4.421338 5.065845 8.688161 3.010512 3.902082 2.608201 1.526880 0.000000 7.190860 1.109696 2.165108 2.143522 2.783878 2.166464 2.597272 3.455574 4.217769 4.006757 4.605851 4.845545 6.328580 7.016582 0.000000 6.907486 2.191477 1.109712 2.807763 2.181077 2.834326 4.089376 2.879215 2.801102 5.084383 4.164000 5.131609 6.509100 7.664695 3.085984 0.000000 8.297955 2.177152 1.109673 3.501259 2.178430 2.701697 4.554680 4.155040 2.790229 5.826141 5.512109 6.245191 7.713243 8.688185 2.520244 1.775284 0.000000 7.866221 2.824005 2.177481 3.476924 1.109746 4.210618 3.817861 4.457655 2.181979 4.963066 5.466815 5.699802 7.060356 7.705066 2.545703 3.094190 2.532526 0.000000 6.391283 2.845642 2.180397 2.790762 1.107568 4.306982 3.262726 3.311832 2.181442 4.079742 4.114281 4.463326 5.730583 6.539547 3.117263 2.535478 3.093578 1.774968 0.000000 8.286563 2.198472 2.795657 3.500872 4.203859 1.105826 4.510685 4.185050 5.197468 5.779253 5.522077 6.221954 7.686007 8.640626 2.497901 3.194464 2.475787 4.340352 4.794885 0.000000 7.080966 2.209268 3.530034 2.778525 4.795396 1.104817 3.546528 3.436384 6.081587 4.623520 4.534068 5.054323 6.436988 7.318071 2.530558 3.845377 3.731640 4.920066 5.018873 1.791943 0.000000 6.937659 2.206622 2.827288 2.841288 4.308741 1.105916 4.113133 2.921614 5.304637 5.108871 4.200247 5.161366 6.537858 7.691035 3.098545 2.652653 3.041712 4.803373 4.575917 1.786519 1.785959 0.000000 5.835986 2.759418 3.876633 2.174028 3.885677 3.845461 1.096974 3.430606 5.409675 2.173895 3.911107 3.447273 4.736194 5.050824 2.324651 4.558777 4.614146 3.591852 3.533720 4.549509 3.710969 4.576105 0.000000 4.886023 2.778845 3.033625 2.184410 3.927986 3.031699 3.433241 1.096630 4.859428 3.915607 2.164671 3.445621 4.681463 6.029420 3.835768 2.407650 3.892924 4.732401 3.618936 3.964247 3.527257 2.458134 4.341971 0.000000 8.633378 4.799639 3.533574 5.216304 2.202591 6.072626 5.720061 5.662910 1.105474 6.549877 6.495256 6.915991 8.072764 8.827594 4.905301 3.817509 3.807254 2.529006 2.527995 6.180395 6.970615 6.312269 5.772231 5.676101 0.000000 9.291805 4.288302 2.836026 5.171593 2.200220 5.231456 5.964197 5.680315 1.106740 7.042628 6.797633 7.427436 8.748436 9.636763 4.436829 3.163517 2.602040 2.549550 3.108985 5.069506 6.234251 5.459916 5.976889 5.468833 1.787549 0.000000 8.071345 4.301087 2.837243 4.732789 2.197773 5.308579 5.620608 4.826095 1.106525 6.444469 5.757326 6.518737 7.706309 8.724757 4.788130 2.615265 3.153474 3.108344 2.546825 5.465195 6.311542 5.258674 5.939670 4.532051 1.786599 1.786249 0.000000 4.060813 4.732578 5.728767 3.448826 5.581331 5.685109 2.168154 3.914259 6.965271 1.095354 3.443034 2.187319 2.803295 2.645394 4.670405 6.073465 6.676221 5.534436 4.802403 6.612240 5.411723 6.094330 2.489117 5.010875 7.160719 7.776027 7.267568 0.000000 2.474662 4.756538 5.210257 3.462056 5.622133 5.184586 3.909312 2.186075 6.559466 3.425792 1.095400 2.163622 2.679484 4.198340 5.589832 4.695671 6.216394 6.344764 4.872943 6.240769 5.300003 4.732522 5.006258 2.513207 7.093493 7.407236 6.183338 4.336758 0.000000 3.159367 6.758561 7.488435 5.322251 7.136704 7.743307 4.317434 5.264083 8.277124 2.974538 4.239382 2.902926 2.182537 1.106038 6.872435 7.606624 8.540255 7.259376 6.142871 8.739545 7.553942 7.935328 4.814173 6.268474 8.292882 9.247867 8.392095 2.425491 4.667874 0.000000 3.157999 6.763561 7.788870 5.329724 7.762189 7.444519 4.324672 5.270809 9.067089 2.980311 4.244632 2.907415 2.183137 1.106077 6.879827 7.912522 8.782443 7.863606 6.890261 8.470954 7.020840 7.632521 4.821780 6.275272 9.263598 9.947132 9.189758 2.430221 4.671947 1.783529 0.000000 2.527841 7.826037 8.621629 6.313267 8.473983 8.578600 5.501052 5.938579 9.596644 4.091582 4.669435 3.516648 2.153399 1.100413 8.090717 8.574793 9.687264 8.726242 7.481609 9.643501 8.297603 8.602763 6.150912 6.832489 9.706282 10.575712 9.565794 3.737213 4.748834 1.798326 1.798079 0.000000 C13H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,6,14,5,3,7,8,10,11,2,13,4,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:32O1CCC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s4;s5;s7;s8;s10s11;s1s12;s13;s2;s3;s3;s5;s5;s6;s6;s6;s7;s8;s9;s9;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2196542 0.3078705 0.2897709 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= 7260 NPrTT= 36394 LenC2= 6648 LenP2D= 22129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.296144715981 -580.329329804192 -0.033185088211 -580.512907027432 -0.183577223240 -579.876824864065 0.636082163367 -580.566476002517 -0.689651138452 -580.625806132803 -0.059330130286 -580.625985416376 -0.000179283573 -580.626125677360 -0.000140260983 -580.626142332287 -0.000016654927 -580.626325596603 -0.000183264316 -580.626325123120 0.000000473483 -580.626325928844 -0.000000805724 -580.626325973898 -0.000000045054 -580.626326017144 -0.000000043245 -580.626326018409 -0.000000001266 -580.626326018500 -0.000000000091 -580.626326018515 -0.000000000015 -580.626326019 17 5.775071543260e+02 -3.036935171812e+03 1.034873231766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095562. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 3.60D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 9.84D+01 1.60D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.68D-01 5.42D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 6.76D-05 8.88D-04. 47 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 5.12D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 6.23D-13 1.45D-07. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 4.36D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.450 -17.039 105.949 -2.341 -0.553 133.328 327.078 -44.543 155.749 -27.433 3.460 286.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1589.200S 2018-04-21T04:52:37.000+02:00 -18.74818 -9.98682 -9.92400 -9.91924 -9.91877 -9.91328 -9.91280 -9.91150 -9.91074 -9.89750 -9.89483 -9.89067 -9.88943 -9.88184 -0.94237 -0.79030 -0.74165 -0.70082 -0.68520 -0.67841 -0.65501 -0.61055 -0.57893 -0.55399 -0.53240 -0.51191 -0.49890 -0.44977 -0.42201 -0.41468 -0.40480 -0.39607 -0.39400 -0.38626 -0.37886 -0.37224 -0.36192 -0.35408 -0.34827 -0.33825 -0.33166 -0.33025 -0.31321 -0.30690 -0.30333 -0.29365 -0.28142 -0.28114 -0.27933 -0.23552 -0.22551 -0.19770 -0.09086 -0.04581 -0.00484 0.07744 0.08341 0.08784 0.09613 0.09865 0.10203 0.11526 0.12908 0.13461 0.13629 0.13950 0.14738 0.15505 0.15986 0.16494 0.16696 0.17346 0.17412 0.17779 0.18393 0.19653 0.19958 0.20553 0.21031 0.22366 0.23522 0.23904 0.24185 0.24896 0.25313 0.26042 0.26322 0.27204 0.27880 0.28704 0.29661 0.30316 0.31020 0.32083 0.33003 0.33570 0.34190 0.34806 0.36251 0.38125 0.38482 0.38777 0.39453 0.40219 0.41787 0.42080 0.42594 0.43763 0.44530 0.45271 0.45838 0.46775 0.48031 0.48434 0.50319 0.51594 0.54024 0.57110 0.57578 0.59153 0.62457 0.63691 0.65528 0.66069 0.69410 0.72762 0.72969 0.76502 0.79124 0.82008 0.86443 0.86656 0.89811 0.90775 0.91616 0.94438 0.97509 0.98543 0.99642 1.02039 1.03282 1.04360 1.05805 1.05987 1.06860 1.09128 1.09342 1.10912 1.12155 1.13551 1.14676 1.17692 1.17959 1.22115 1.22900 1.24087 1.32817 1.35289 1.40241 1.42294 1.49130 1.66221 22.31441 22.48928 22.52269 22.57230 22.57787 22.61063 22.62397 22.63454 22.66490 22.67034 22.68997 22.73574 22.78346 41.54426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229911 -0.222437 -0.371476 0.547389 -0.353269 -0.720192 -0.469484 -0.401477 -0.691479 -0.342982 -0.376029 0.296108 0.122627 -0.792066 0.203459 0.192980 0.192854 0.188432 0.217720 0.215541 0.228259 0.213327 0.235618 0.234084 0.217694 0.207033 0.211052 0.239294 0.274542 0.236503 0.236813 0.259474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.229911 -0.018978 0.014357 0.547389 0.052882 -0.063065 -0.233866 -0.167393 -0.055700 -0.103688 -0.101486 0.296108 0.122627 -0.059276 0.00000 -1.10707803e+00 2.10921590e-01 1.12233685e+00 1.97449855e+02 -1.70386174e+01 1.05949067e+02 -2.34144013e+00 -5.52536154e-01 1.33328058e+02 -2.0666 0.0007 0.0008 0.0008 3.2756 10.5608 27.5630 41.3813 70.4308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0509 41.3469 70.4075 77.4465 99.6504 140.0353 145.1641 158.6562 193.6443 216.9307 227.8490 238.8360 289.2669 305.5533 368.4265 404.7420 411.4525 438.6094 511.7934 532.5352 554.9753 602.5866 632.1804 651.8003 738.7461 757.0854 775.6384 840.8711 862.8326 865.3653 875.5114 928.5037 944.9239 968.1496 989.5482 998.2802 1008.2656 1023.5129 1027.1993 1061.6437 1068.3033 1076.8884 1111.6019 1120.3882 1147.3706 1189.6986 1209.8618 1223.4175 1266.9437 1274.2665 1286.2747 1299.0903 1309.2161 1332.2578 1348.3034 1367.8203 1387.1973 1389.3567 1391.8070 1413.1796 1446.8825 1461.2967 1462.1629 1473.0465 1473.6115 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