Gaussian 09 GINC-KIMIK2065 CBGUSER 000016296 EM64L-G09RevD.01 21-Apr-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 176.12719999999996 0 1 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9484.inp" -scrdir="/scratch/" chk=000016296.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016296 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 16 16 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 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 6 8 8 4 5 15 16 6 17 18 7 19 20 21 22 23 24 25 9 10 11 12 26 13 27 14 28 14 29 30 1.4208 1.362 1.2212 1.5271 1.5285 1.0967 1.0968 1.522 1.0973 1.0973 1.5204 1.0962 1.0962 1.0964 1.0965 1.0947 1.0948 1.0945 1.4848 1.3799 1.3799 1.3948 1.086 1.3948 1.0857 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 1 1 1 4 4 21 5 5 5 23 23 24 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 2 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 116.0824 111.3348 109.6434 109.5097 109.6611 109.4662 107.1305 111.6758 110.2712 110.2565 109.4223 109.203 105.8378 111.4923 109.8453 109.8917 109.2271 109.0553 107.2271 108.8637 109.39 109.4699 110.0182 109.9974 109.087 111.0121 110.9879 110.2634 108.3119 108.0775 108.0819 125.9458 110.7893 123.2648 118.9628 118.861 122.1762 118.9189 121.763 119.3179 118.9083 122.5356 118.5505 119.998 120.0108 119.9911 120.0053 120.0213 119.9731 119.9932 120.0002 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 2 2 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 21 22 2 9 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 179.9951 -59.7562 59.7238 0.0048 -179.9383 -178.2772 59.8352 -56.679 60.1928 -61.6948 -178.2089 -57.0825 -178.9701 64.5157 178.6127 -60.1636 57.5742 -59.8676 61.3561 179.0939 57.3926 178.6163 -63.6459 179.3662 59.5063 -60.6888 -58.2584 -178.1182 61.6867 57.161 -62.6989 177.1061 -60.3367 60.1832 179.9182 178.0803 -61.3998 58.3352 61.1886 -178.2915 -58.5566 149.9456 -30.1277 -29.9993 149.9274 179.9176 -0.2667 -0.0066 179.8091 -179.9189 -0.7907 0.0053 179.1336 0.004 179.9637 -179.8163 0.1434 -0.0015 179.8086 -179.1648 0.6452 -0.0003 -179.9658 -179.96 0.0745 -0.001 179.9646 -179.8111 0.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5898 LenP2D= 19361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00223 0.00393 0.00479 0.00492 0.00508 0.01921 0.02138 0.02157 0.02159 0.02160 0.02201 0.02216 0.02247 0.02299 0.02326 0.03554 0.03571 0.03708 0.04853 0.04878 0.04926 0.05407 0.05551 0.05564 0.05627 0.05886 0.08225 0.08377 0.08414 0.11180 0.12096 0.12218 0.12255 0.13572 0.15390 0.15996 0.15999 0.16001 0.16002 0.16009 0.16030 0.16081 0.21857 0.21916 0.21947 0.22000 0.22025 0.22423 0.23572 0.25076 0.25166 0.26343 0.29330 0.29608 0.29857 0.30167 0.30799 0.33943 0.33993 0.34017 0.34051 0.34069 0.34081 0.34115 0.34214 0.34272 0.34293 0.34565 0.34736 0.35271 0.35276 0.35279 0.35559 0.36138 0.39379 0.42569 0.43261 0.46472 0.46520 0.48962 0.51077 0.51807 0.92855 RFO step: Lambda=-4.58620188D-09. 1 2 3 0.00158693 0.00000152 0.00000000 0.00000123 0.00000001 0.00000001 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 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 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 2.82061 2.64212 2.37607 2.92348 2.92106 2.09735 2.09773 2.88804 2.09235 2.09221 2.91728 2.09587 2.09549 2.08986 2.09046 2.09074 2.09081 2.08884 2.82043 2.68204 2.68207 2.66406 2.06940 2.66640 2.06640 2.67523 2.06988 2.67479 2.07012 2.07094 2.02119 1.96718 1.91375 1.91400 1.90521 1.90463 1.85569 1.94942 1.91653 1.91716 1.90665 1.90534 1.86684 1.96900 1.90560 1.90481 1.91237 1.91321 1.85536 1.87072 1.89412 1.89117 1.96124 1.95927 1.88528 1.93816 1.93733 1.94494 1.87828 1.88115 1.88121 2.14015 1.95880 2.18424 2.05830 2.13168 2.09321 2.09522 2.06884 2.11913 2.09111 2.08044 2.11164 2.09429 2.09347 2.09543 2.09749 2.09199 2.09371 2.09506 2.09422 2.09391 -3.07515 -0.95306 1.08999 0.00401 -3.13807 -3.12135 1.04384 -1.00457 1.03568 -1.08232 -3.13073 -0.99575 -3.11375 1.12103 -3.13710 -1.00639 1.01485 -1.00612 1.12459 -3.13736 1.01519 -3.13728 -1.11604 -3.12512 1.07872 -1.05054 -1.00141 -3.08076 1.07317 1.03445 -1.04490 3.10904 -1.05071 1.03804 3.13501 3.10557 -1.08886 1.00810 1.07578 -3.11865 -1.02168 -3.12656 0.01697 0.01453 -3.12512 -3.14020 0.00128 -0.00050 3.14098 3.13904 -0.00190 -0.00057 -3.14152 0.00113 -3.14078 -3.14035 0.00093 0.00101 -3.14049 -3.14124 0.00045 -0.00069 3.14077 3.14122 -0.00050 -0.00039 3.14134 3.14112 -0.00035 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00063 -0.00062 -0.00064 -0.00061 -0.00059 -0.00065 -0.00062 -0.00061 0.00018 0.00017 0.00018 0.00019 0.00019 0.00019 0.00020 0.00019 0.00020 -0.00030 -0.00034 -0.00027 -0.00032 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 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0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00005 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00118 -0.00125 -0.00126 -0.00015 -0.00014 -0.00087 -0.00092 -0.00092 -0.00088 -0.00092 -0.00092 -0.00088 -0.00092 -0.00092 -0.00049 -0.00050 -0.00049 -0.00048 -0.00048 -0.00047 -0.00047 -0.00047 -0.00047 -0.00110 -0.00104 -0.00104 -0.00107 -0.00101 -0.00102 -0.00105 -0.00099 -0.00099 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00035 -0.00041 -0.00034 -0.00040 -0.00004 -0.00006 0.00002 0.00000 0.00010 0.00006 0.00004 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 2.82058 2.64210 2.37608 2.92346 2.92105 2.09736 2.09773 2.88806 2.09235 2.09221 2.91728 2.09588 2.09549 2.08988 2.09045 2.09074 2.09081 2.08884 2.82047 2.68203 2.68207 2.66408 2.06939 2.66642 2.06639 2.67523 2.06988 2.67479 2.07013 2.07095 2.02123 1.96719 1.91377 1.91397 1.90519 1.90465 1.85570 1.94940 1.91654 1.91714 1.90669 1.90533 1.86684 1.96899 1.90560 1.90481 1.91237 1.91322 1.85537 1.87073 1.89409 1.89118 1.96119 1.95933 1.88527 1.93816 1.93734 1.94492 1.87829 1.88116 1.88121 2.14015 1.95881 2.18422 2.05830 2.13168 2.09321 2.09522 2.06886 2.11911 2.09111 2.08044 2.11164 2.09430 2.09346 2.09543 2.09749 2.09198 2.09372 2.09505 2.09422 2.09391 -3.07633 -0.95432 1.08872 0.00386 -3.13821 -3.12223 1.04292 -1.00550 1.03480 -1.08324 -3.13165 -0.99663 -3.11467 1.12010 -3.13760 -1.00689 1.01436 -1.00660 1.12411 -3.13783 1.01472 -3.13775 -1.11651 -3.12621 1.07768 -1.05158 -1.00248 -3.08177 1.07216 1.03341 -1.04589 3.10804 -1.05063 1.03814 3.13510 3.10565 -1.08876 1.00820 1.07586 -3.11855 -1.02159 -3.12691 0.01656 0.01419 -3.12552 -3.14023 0.00122 -0.00048 3.14098 3.13914 -0.00184 -0.00054 -3.14152 0.00106 -3.14081 -3.14039 0.00092 0.00096 -3.14054 -3.14125 0.00044 -0.00064 3.14081 3.14123 -0.00050 -0.00037 3.14136 3.14112 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005984 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.786484e-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 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 6 8 8 4 5 15 16 6 17 18 7 19 20 21 22 23 24 25 9 10 11 12 26 13 27 14 28 14 29 30 1.4926 1.3982 1.2574 1.547 1.5458 1.1099 1.1101 1.5283 1.1072 1.1071 1.5438 1.1091 1.1089 1.1059 1.1062 1.1064 1.1064 1.1054 1.4925 1.4193 1.4193 1.4098 1.0951 1.411 1.0935 1.4157 1.0953 1.4154 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 1 1 1 4 4 21 5 5 5 23 23 24 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 2 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 115.8057 112.7111 109.65 109.6642 109.1602 109.1275 106.3234 111.6938 109.8089 109.845 109.2428 109.1682 106.962 112.8156 109.1828 109.1374 109.5705 109.619 106.3044 107.1846 108.525 108.3559 112.371 112.258 108.0185 111.0485 111.0009 111.437 107.6177 107.7821 107.7852 122.6214 112.231 125.1476 117.9316 122.136 119.9322 120.0471 118.5358 121.4171 119.8115 119.2006 120.9879 119.994 119.9469 120.0591 120.1772 119.8622 119.9607 120.0379 119.9899 119.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 6 6 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 2 2 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 21 22 2 9 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -176.1929 -54.6065 62.4517 0.2296 -179.7981 -178.8403 59.8075 -57.5579 59.3401 -62.0122 -179.3775 -57.0525 -178.4047 64.23 -179.7429 -57.6617 58.1465 -57.6467 64.4344 -179.7574 58.1662 -179.7527 -63.9445 -179.0561 61.8059 -60.1913 -57.3765 -176.5145 61.4883 59.2698 -59.8682 178.1346 -60.2015 59.4754 179.6228 177.9358 -62.3873 57.7601 61.6378 -178.6853 -58.5379 -179.1387 0.9723 0.8328 -179.0562 -179.9201 0.0733 -0.0285 179.9648 179.854 -0.1091 -0.0329 -179.9959 0.0647 -179.9534 -179.9285 0.0534 0.0581 -179.9367 -179.9796 0.0256 -0.0395 179.953 179.9785 -0.0289 -0.0221 179.9853 179.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301949 0.000000 3.757257 5.154672 0.000000 2.394509 4.214599 1.527147 0.000000 4.917427 6.582530 1.528462 2.523253 0.000000 1.420800 2.718758 2.523065 1.522048 3.879610 0.000000 6.234480 7.645625 2.520045 3.876053 1.520398 5.042489 0.000000 1.361988 1.221173 4.878196 3.661072 6.163320 2.361204 7.394766 0.000000 2.344171 2.384312 6.098205 4.722848 7.239862 3.662865 8.577747 1.484786 0.000000 3.562444 2.886759 7.252892 5.935814 8.453365 4.772362 9.754235 2.468426 1.379931 0.000000 2.712804 3.548955 6.292351 4.812937 7.219795 4.110113 8.647377 2.467117 1.379911 2.415866 0.000000 4.689144 4.260358 8.429786 7.033742 9.533665 6.001580 10.898238 3.747239 2.389776 1.394768 2.789738 0.000000 4.081164 4.734162 7.619059 6.115835 8.459087 5.489645 9.919831 3.746337 2.389671 2.789529 1.394817 2.415949 0.000000 4.896056 5.019080 8.589860 7.110521 9.536285 6.300838 10.972809 4.244239 2.759454 2.415870 2.416053 1.394866 1.394926 0.000000 4.068480 5.170560 1.096740 2.158957 2.160337 2.767103 2.761460 5.049388 6.341324 7.361350 6.726910 8.596189 8.059528 8.903904 0.000000 4.043916 5.132348 1.096782 2.157282 2.157879 2.740461 2.738870 5.017195 6.312719 7.473394 6.544038 8.689865 7.904821 8.878782 1.764762 0.000000 2.630534 4.618208 2.167335 1.097278 2.771647 2.152061 4.189415 3.922880 4.792799 5.937236 4.826568 6.946517 6.024816 6.984196 2.509644 3.070084 0.000000 2.618603 4.612334 2.167202 1.097349 2.746569 2.149309 4.158339 3.912809 4.779520 6.100716 4.585143 7.083050 5.828692 6.967645 3.071078 2.526050 1.750836 0.000000 5.064530 6.874721 2.162268 2.767685 1.096185 4.188500 2.147306 6.351585 7.318199 8.487524 7.262116 9.504265 8.427961 9.477804 2.501989 3.065865 2.563467 3.084214 0.000000 5.023981 6.833537 2.162880 2.747839 1.096214 4.157623 2.145129 6.307833 7.270418 8.563242 7.065249 9.564536 8.250343 9.426096 3.068086 2.514868 3.091730 2.514354 1.764955 0.000000 2.062788 2.692363 2.765884 2.158982 4.173217 1.096394 5.165102 2.640682 4.004520 5.099999 4.471279 6.355903 5.863411 6.677098 3.117671 2.527950 3.062802 2.501148 4.723469 4.348100 0.000000 2.063835 2.692992 2.775039 2.158773 4.197378 1.096465 5.201405 2.641701 4.005076 4.884160 4.707678 6.184578 6.046157 6.678390 2.566847 3.092203 2.497446 3.060499 4.399721 4.717379 1.786206 0.000000 6.438116 7.664726 2.782729 4.190250 2.168741 5.186524 1.094664 7.516853 8.757310 9.947254 8.851998 11.125853 10.158450 11.220955 3.129367 2.548524 4.742081 4.372853 3.065992 2.500763 5.074671 5.414106 0.000000 6.470423 7.701248 2.781195 4.203656 2.168521 5.211211 1.094774 7.553979 8.797907 9.882334 9.011937 11.074675 10.305459 11.265949 2.571263 3.094517 4.414844 4.726265 2.504400 3.064369 5.400837 5.137414 1.774789 0.000000 7.068752 8.624418 3.470801 4.676422 2.159238 5.966683 1.094533 8.290145 9.396646 10.603760 9.355593 11.691892 10.572937 11.678011 3.761755 3.745114 4.859590 4.823260 2.473763 2.472575 6.136268 6.175062 1.771968 1.772105 0.000000 3.929420 2.670431 7.407101 6.223698 8.707612 4.922936 9.915309 2.696907 2.159010 1.085991 3.404494 2.146653 3.875463 3.395375 7.373920 7.593761 6.258739 6.544530 8.764460 8.932061 5.205070 4.819840 10.087006 9.938255 10.823324 0.000000 2.453680 3.849353 5.642825 4.165317 6.444730 3.724330 7.887923 2.708086 2.166692 3.409253 1.085743 3.875167 2.138206 3.389922 6.217504 5.881273 4.244319 3.747769 6.527837 6.178912 4.057432 4.514454 8.076776 8.349506 8.541299 4.316387 0.000000 5.647283 4.952173 9.355189 7.995217 10.497094 6.904607 11.836623 4.620434 3.376752 2.154082 3.875761 1.086024 3.400082 2.153962 9.447363 9.615041 7.885228 8.107060 10.448512 10.576769 7.249244 6.979972 12.069699 11.957633 12.651077 2.469727 4.961165 0.000000 4.734556 5.665897 8.024687 6.517022 8.707720 6.100825 10.193320 4.619390 3.376818 3.875628 2.154303 3.400022 1.086102 2.153889 8.566010 8.323987 6.398093 6.077045 8.653022 8.381355 6.469179 6.761827 10.443839 10.666019 10.759595 4.961557 2.457190 4.296789 0.000000 5.951481 6.086367 9.610805 8.115269 10.501530 7.363578 11.958700 5.330271 3.845486 3.400044 3.400242 2.154066 2.154187 1.086032 9.941525 9.917259 7.944529 7.927294 10.406002 10.353513 7.745643 7.747198 12.225343 12.271524 12.628466 4.290401 4.282877 2.480753 2.480660 0.000000 2.1087524 0.2186331 0.2017971 -9.90989 -9.90818 -9.90776 -9.90758 -9.90720 -9.89269 -9.89098 -9.88804 -9.87704 -1.03120 -0.94977 -0.79792 -0.74153 -0.71212 -0.68928 -0.68572 -0.63287 -0.57861 -0.55792 -0.54325 -0.52678 -0.51009 -0.48788 -0.45407 -0.43563 -0.42278 -0.41533 -0.40436 -0.39588 -0.38530 -0.37985 -0.37538 -0.36957 -0.34862 -0.33590 -0.33038 -0.31685 -0.31186 -0.30063 -0.29852 -0.29611 -0.28324 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10.167708 9.160116 11.394689 10.508023 11.549885 3.163256 2.617632 4.825172 4.479611 3.108554 2.546466 5.229788 5.513512 0.000000 6.581870 7.813168 2.837592 4.276289 2.198085 5.278154 1.106409 7.710077 8.965749 10.190044 9.135524 11.408540 10.479832 11.540830 2.606657 3.160072 4.472964 4.811172 2.550040 3.108575 5.532966 5.222205 1.785827 0.000000 7.202544 8.741119 3.536741 4.771680 2.202801 6.058589 1.105366 8.459202 9.588759 10.897133 9.554826 12.028965 10.831055 12.000816 3.811673 3.817303 4.946177 4.934074 2.526347 2.531896 6.288970 6.286024 1.786856 1.786924 0.000000 4.038543 2.545246 7.579777 6.388836 8.932476 5.038187 10.150873 2.665479 2.167592 1.095077 3.439568 2.189995 3.923760 3.448938 7.676808 7.608004 6.614941 6.557238 9.106660 9.050783 5.017461 5.106396 10.216323 10.258022 11.089538 0.000000 2.413269 4.019808 5.709925 4.164441 6.495727 3.820923 8.002702 2.764045 2.173577 3.442772 1.093489 3.926753 2.185269 3.447022 6.135185 6.184608 3.909618 3.986819 6.333161 6.386173 4.439395 4.391713 8.382041 8.337779 8.648549 4.331449 0.000000 5.827144 4.960561 9.620892 8.254995 10.825748 7.111430 12.174154 4.669034 3.443261 2.174597 3.928700 1.095335 3.444938 2.181119 9.802520 9.759171 8.296833 8.261937 10.866186 10.830335 7.225994 7.284042 12.325575 12.350428 13.025434 2.527418 5.022084 0.000000 4.832870 5.852891 8.214935 6.668880 8.905991 6.296869 10.435380 4.719826 3.441710 3.924417 2.174905 3.444424 1.095463 2.179959 8.635463 8.683484 6.336332 6.399921 8.657123 8.710677 6.828807 6.792285 10.840111 10.793920 11.005618 5.019214 2.519470 4.349392 0.000000 6.115104 6.200447 9.869689 8.356701 10.805744 7.589220 12.284707 5.415755 3.924012 3.439301 3.441760 2.180840 2.180441 1.095896 10.185216 10.190144 8.178683 8.191722 10.671502 10.680923 7.927135 7.935754 12.580366 12.567651 12.980349 4.357522 4.353391 2.512095 2.510006 0.000000 2.1403519 0.2084745 0.1911624 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5835 LenP2D= 19116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.184611265336 -616.203336476867 -0.018725211531 -616.393102351682 -0.189765874815 -615.722120049465 0.670982302217 -616.444472761323 -0.722352711858 -616.508943066403 -0.064470305080 -616.510543683272 -0.001600616869 -616.510595300376 -0.000051617104 -616.510606997945 -0.000011697570 -616.510713979148 -0.000106981203 -616.510713643746 0.000000335402 -616.510714192154 -0.000000548408 -616.510714195797 -0.000000003643 -616.510714226172 -0.000000030376 -616.510714227090 -0.000000000918 -616.510714227108 -0.000000000018 -616.510714227103 0.000000000005 -616.510714227 17 6.143761538684e+02 -3.084649604551e+03 1.029769719858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60689607e-01 8.35681251e-01 1.65590446e-01 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 8 8 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 0.007934899 0.022185421 0.003634297 -0.013121774 -0.051207567 -0.006421476 0.004009524 0.006393107 0.000637030 0.006247713 0.000107584 0.000272057 -0.001188707 -0.004332472 -0.000552740 -0.031597682 -0.005417627 -0.001093205 -0.005615259 0.002755323 0.000740730 0.031879749 0.030227767 0.004777197 -0.033413055 -0.012080087 -0.001844575 0.019470672 -0.013905359 0.007332936 0.003575766 0.027557014 -0.007027961 0.009652227 -0.007036883 0.004540397 0.000766604 0.011822133 -0.004130884 0.011316982 0.006851773 0.001169599 -0.001971028 -0.006058882 0.004890204 -0.001908350 -0.004200091 -0.006751046 0.000739663 0.001833203 0.006557560 0.000318842 0.004185668 -0.005626460 0.002487707 0.004083282 0.006345636 0.002879220 0.005953359 -0.004514209 -0.001187851 -0.006234201 -0.005163335 -0.000543613 -0.007482323 0.002535916 -0.001896150 -0.003524296 -0.006130549 -0.002253208 -0.005389093 0.004349525 -0.007038327 0.003608377 0.000524739 -0.004253737 -0.005689357 -0.000291589 -0.006854948 -0.001476241 0.000201612 0.005165138 -0.003007824 0.002418172 0.000535287 0.006188070 -0.001948905 0.005863695 0.003290223 0.000569327 0.051207567 0.010871099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.526347815524 -616.526444367039 -0.000096551515 -616.526444562368 -0.000000195329 -616.526550530677 -0.000105968308 -616.526548805434 0.000001725243 -616.526550812862 -0.000002007428 -616.526550829086 -0.000000016224 -616.526550839367 -0.000000010281 -616.526550839631 -0.000000000264 -616.526550839671 -0.000000000040 -616.526550839677 -0.000000000006 -616.526550840 11 6.133506420239e+02 -3.052781617615e+03 1.014544270051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.801253 -18.754269 -10.024293 -9.951095 -9.927367 -9.919247 -9.916463 -9.915847 -9.915590 -9.915157 -9.898752 -9.896799 -9.894121 -9.883098 -1.001647 -0.923622 -0.787186 -0.733426 -0.704126 -0.684800 -0.680619 -0.623980 -0.578353 -0.555098 -0.541067 -0.522360 -0.505640 -0.477402 -0.441728 -0.437264 -0.411709 -0.409735 -0.400216 -0.389803 -0.381822 -0.377387 -0.374181 -0.367804 -0.344820 -0.333129 -0.323957 -0.320445 -0.310750 -0.300253 -0.297047 -0.294289 -0.285096 -0.281553 -0.253110 -0.235713 -0.235104 -0.224228 -0.084307 -0.045444 0.004518 0.052415 0.082286 0.085522 0.099548 0.103588 0.104134 0.125305 0.131668 0.132008 0.142085 0.143448 0.149306 0.158181 0.160688 0.169328 0.175458 0.180432 0.182195 0.197920 0.201080 0.205016 0.208702 0.218844 0.235289 0.238819 0.244475 0.250987 0.260521 0.263267 0.273251 0.274601 0.280550 0.283825 0.299441 0.306159 0.320167 0.323352 0.327818 0.338909 0.343706 0.346616 0.359869 0.360555 0.370520 0.384683 0.385369 0.392241 0.398090 0.407685 0.422583 0.430683 0.435734 0.450510 0.467354 0.478138 0.482049 0.495434 0.499789 0.517456 0.524413 0.530704 0.589137 0.605894 0.620961 0.645065 0.657797 0.704318 0.708779 0.727730 0.767745 0.822694 0.840745 0.848927 0.874079 0.893153 0.902329 0.912221 0.941192 0.958970 0.966174 0.982325 0.995711 1.004885 1.030594 1.040631 1.060690 1.073035 1.080736 1.117586 1.130091 1.132360 1.146048 1.159619 1.180046 1.195501 1.234809 1.270419 1.290959 1.332291 1.459056 1.482393 1.676221 1.770633 22.274401 22.476204 22.483701 22.546485 22.557563 22.581257 22.612879 22.651274 22.660173 22.667850 22.673258 22.766518 41.520436 41.560738 29.115584 29.117146 15.956292 15.958872 15.953700 15.956248 15.954515 15.955855 15.955587 15.954994 15.957195 15.958509 15.958908 15.957698 2.480378 2.807200 1.509494 1.397514 1.580796 1.592988 1.536860 1.567802 1.593410 1.481600 1.507882 1.213088 1.563270 1.330172 0.982878 1.483256 1.586627 1.070241 1.347201 1.861766 1.212936 1.191681 1.289173 1.341665 1.059980 1.366827 1.162676 1.439499 1.431600 1.179582 1.871518 1.302486 1.436932 1.028601 2.200478 1.297930 1.205773 2.450458 1.782790 1.391161 1.918995 2.143383 1.119558 0.931250 1.145384 1.216268 1.787593 1.118373 1.115371 1.187528 1.377422 1.271495 1.357592 1.178196 1.090624 1.714307 0.860392 1.235605 1.515821 1.471848 1.329375 1.338512 1.197737 1.269081 1.509721 1.624074 1.663297 1.286718 1.532662 1.476190 1.228033 1.467928 1.238411 1.594462 1.065113 1.315422 1.289777 1.638511 1.312223 1.849775 1.512709 1.736175 1.358951 1.826241 1.739279 1.618754 1.527410 2.150895 1.447007 2.044196 2.217535 2.408248 1.323364 2.521724 2.248130 2.331818 1.614357 2.459881 2.255324 1.292223 1.807723 2.652001 2.168891 2.188472 3.236763 2.047740 1.942497 2.563904 2.512812 2.655336 2.451768 2.493955 2.892761 2.785484 2.920662 2.957133 2.983845 2.896537 2.899944 2.944707 3.067571 3.070842 3.030015 2.413189 2.882475 3.043283 2.850035 2.587569 2.571297 2.636602 2.591372 2.538489 2.761201 2.581557 2.621132 2.575760 3.019483 2.728039 2.782428 2.785943 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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 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 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 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 1.13240 0.85928 0.94916 0.90396 0.97482 1.18365 1.25761 0.17160 0.38837 0.46511 1.13253 0.85916 0.97473 0.86031 1.30839 1.04781 1.01946 0.44892 0.22066 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0.29753 0.51194 0.27907 0.51194 0.27936 0.51389 0.28951 0.51396 0.28882 0.51226 0.25964 0.51298 0.26156 0.51071 0.27846 0.51070 0.27874 0.51117 0.27083 0.51043 0.21941 0.51207 0.21806 0.51535 0.25167 0.51547 0.25395 0.51546 0.25269 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 O O 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 -0.285956 -0.257922 -0.342615 -0.385662 -0.352761 -0.269992 -0.692179 0.194232 0.215911 -0.341116 -0.338914 -0.221361 -0.218263 -0.223166 0.190246 0.189613 0.208994 0.208696 0.196605 0.197222 0.228102 0.225456 0.210833 0.210563 0.218001 0.270154 0.269874 0.232976 0.230583 0.231845 0.00000 -1.73297420e-01 8.53402521e-01 -7.40553280e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4405 2.1691 -0.0188 2.2135 -66.9597 -86.2555 -86.2591 2.8489 -0.2342 0.3530 12.8651 -6.4308 -6.4343 2.8489 -0.2342 0.3530 115.9060 19.9939 -10.8057 29.8607 1.4580 -3.9947 1.3423 -6.9205 -4.0258 0.4219 -6426.1957 -697.1529 -124.2772 7.9492 -17.0462 43.2810 8.2129 -18.3710 2.2048 -1177.6869 -1207.4328 -137.4177 2.8075 -4.0441 -0.5450 0 -616.5265508 6.045E-9 7.284E-6 9.5648637,-4.7811186,-4.7837451,2.1181143,-0.1741149,0.2624381 C01 [X(C12H16O2)] -0.1732974 0.8534025 -0.0074055 @ -0.000009871 -0.000023520 0.000003395 -0.000000951 -0.000016861 0.000016497 0.000003352 0.000006534 -0.000004572 -0.000005768 0.000003810 -0.000000525 0.000000912 0.000000516 -0.000003575 0.000013918 0.000013375 0.000004477 -0.000000983 0.000000843 -0.000005816 -0.000008355 0.000024294 0.000006012 0.000001927 -0.000003664 0.000004636 -0.000004544 -0.000004797 0.000007305 -0.000000480 0.000001806 -0.000003257 0.000003029 -0.000000019 0.000007786 0.000007368 -0.000003451 -0.000008334 -0.000000212 -0.000001939 -0.000003327 -0.000000552 0.000005718 0.000005169 -0.000001070 -0.000004539 0.000002524 -0.000005286 0.000005985 -0.000006837 0.000004004 -0.000003420 -0.000007287 -0.000000091 0.000006577 -0.000010421 0.000003284 -0.000001523 -0.000011529 -0.000005985 -0.000007905 0.000009157 0.000003967 0.000006628 0.000010206 0.000000245 -0.000002454 -0.000001089 -0.000000909 0.000008365 -0.000000486 0.000002093 0.000003174 -0.000009875 0.000000018 -0.000001712 0.000017462 0.000000078 -0.000002511 -0.000008449 -0.000000740 -0.000004566 0.000011108 0.000000176 -0.000001439 -0.000015573 0.000001428 -0.000003308 -0.000004782 176.12719999999996 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000016296 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10188.inp" -scrdir="/scratch/" chk=000016296-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016296 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 16 16 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 15.9949146 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 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 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| 0.000047 0.000010 0.023764 0.008690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.631621e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.3601760645 172 400 172 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330493 0.000000 3.828323 5.205959 0.000000 2.431344 4.235253 1.547040 0.000000 5.005787 6.653687 1.545758 2.574729 0.000000 1.492601 2.740573 2.544977 1.528286 3.928861 0.000000 6.357147 7.749963 2.573555 3.954681 1.543756 5.118476 0.000000 1.398151 1.257364 4.983142 3.728315 6.285264 2.449409 7.553155 0.000000 2.400295 2.443201 6.223435 4.819615 7.387344 3.775307 8.756603 1.492508 0.000000 3.702561 2.890049 7.461251 6.130416 8.704259 4.941129 10.022854 2.495275 1.419274 0.000000 2.778070 3.714980 6.440815 4.918983 7.371657 4.270207 8.844142 2.548638 1.419292 2.457431 0.000000 4.850831 4.298982 8.672115 7.264974 9.826399 6.200273 11.206184 3.797736 2.450602 1.409761 2.833366 0.000000 4.189029 4.890278 7.813704 6.278806 8.671017 5.681200 10.168404 3.832239 2.448778 2.828958 1.411000 2.452281 0.000000 5.046011 5.125901 8.827629 7.329563 9.813330 6.511039 11.273320 4.319925 2.828116 2.446824 2.449950 1.415671 1.415438 0.000000 4.140515 5.246450 1.109871 2.186303 2.178838 2.787721 2.796535 5.167971 6.470728 7.640770 6.797590 8.891820 8.180416 9.130398 0.000000 4.139755 5.171719 1.110070 2.186635 2.178560 2.769898 2.800193 5.131474 6.452468 7.598351 6.819338 8.862082 8.205886 9.130705 1.776687 0.000000 2.639568 4.659483 2.186376 1.107222 2.823117 2.162631 4.257264 3.984114 4.878927 6.239760 4.766449 7.271073 6.056793 7.194626 2.534752 3.102517 0.000000 2.654230 4.601499 2.186783 1.107147 2.805949 2.161612 4.248780 3.957501 4.869862 6.205801 4.803542 7.249263 6.094982 7.203540 3.102587 2.550350 1.779600 0.000000 5.113823 6.943199 2.178550 2.796785 1.109089 4.221779 2.181810 6.448179 7.432103 8.790050 7.271986 9.837937 8.512109 9.716470 2.534111 3.092758 2.589942 3.117965 0.000000 5.116161 6.887882 2.177809 2.799820 1.108884 4.211322 2.182284 6.421254 7.419534 8.756094 7.296887 9.814589 8.541573 9.721203 3.092287 2.529600 3.151146 2.574484 1.774892 0.000000 2.121270 2.628755 2.842320 2.201187 4.273171 1.105905 5.303946 2.677743 4.073302 5.076798 4.754584 6.391068 6.139013 6.842853 3.188698 2.612651 3.102886 2.532670 4.805511 4.444890 0.000000 2.119325 2.735853 2.827979 2.200030 4.274890 1.106223 5.296024 2.732198 4.103341 5.135678 4.738859 6.435093 6.123596 6.855113 2.615633 3.139622 2.542739 3.101910 4.473010 4.798157 1.789860 0.000000 6.589999 7.772739 2.843981 4.283500 2.198657 5.277417 1.106369 7.694878 8.961648 10.167709 9.160116 11.394689 10.508022 11.549884 3.163257 2.617632 4.825172 4.479611 3.108555 2.546466 5.229788 5.513512 0.000000 6.581871 7.813168 2.837593 4.276290 2.198085 5.278154 1.106410 7.710077 8.965750 10.190045 9.135524 11.408540 10.479832 11.540830 2.606658 3.160072 4.472964 4.811172 2.550041 3.108575 5.532966 5.222206 1.785827 0.000000 7.202544 8.741118 3.536741 4.771680 2.202800 6.058589 1.105366 8.459201 9.588759 10.897133 9.554826 12.028965 10.831054 12.000815 3.811673 3.817303 4.946177 4.934074 2.526347 2.531896 6.288969 6.286024 1.786856 1.786923 0.000000 4.038542 2.545246 7.579776 6.388836 8.932476 5.038187 10.150873 2.665479 2.167591 1.095077 3.439568 2.189995 3.923760 3.448938 7.676807 7.608003 6.614941 6.557238 9.106659 9.050783 5.017461 5.106395 10.216323 10.258022 11.089537 0.000000 2.413269 4.019808 5.709925 4.164441 6.495727 3.820923 8.002702 2.764045 2.173577 3.442773 1.093490 3.926753 2.185269 3.447022 6.135185 6.184607 3.909617 3.986819 6.333161 6.386173 4.439395 4.391713 8.382041 8.337779 8.648549 4.331449 0.000000 5.827143 4.960561 9.620891 8.254996 10.825748 7.111431 12.174154 4.669034 3.443261 2.174596 3.928700 1.095335 3.444938 2.181120 9.802520 9.759171 8.296833 8.261937 10.866186 10.830335 7.225994 7.284042 12.325575 12.350429 13.025434 2.527418 5.022084 0.000000 4.832870 5.852891 8.214934 6.668880 8.905991 6.296869 10.435380 4.719826 3.441710 3.924417 2.174905 3.444425 1.095463 2.179959 8.635463 8.683484 6.336331 6.399921 8.657123 8.710677 6.828807 6.792285 10.840111 10.793920 11.005617 5.019214 2.519470 4.349393 0.000000 6.115104 6.200447 9.869689 8.356702 10.805745 7.589221 12.284707 5.415756 3.924012 3.439301 3.441760 2.180840 2.180442 1.095896 10.185216 10.190144 8.178683 8.191722 10.671502 10.680923 7.927136 7.935754 12.580366 12.567651 12.980349 4.357522 4.353392 2.512096 2.510006 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:7,5,3,14,12,13,4,10,11,6,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1403520 0.2084745 0.1911624 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= 6786 NPrTT= 34272 LenC2= 5835 LenP2D= 19116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.221238506738 -616.196685345395 0.024553161343 -616.389625652793 -0.192940307397 -616.344642407614 0.044983245178 -616.497541600837 -0.152899193223 -616.525428257687 -0.027886656850 -616.526182104028 -0.000753846341 -616.526449123138 -0.000267019109 -616.526465117346 -0.000015994209 -616.526535524529 -0.000070407183 -616.526535467393 0.000000057137 -616.526535675487 -0.000000208094 -616.526535719952 -0.000000044465 -616.526535745875 -0.000000025923 -616.526535746633 -0.000000000758 -616.526535746640 -0.000000000008 -616.526535746663 -0.000000000023 -616.526535747 17 6.133506847502e+02 -3.052781714933e+03 1.014544318371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282540. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.84D+02 9.51D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.21D+02 2.95D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 5.15D-01 9.47D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.60D-04 1.36D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.67D-08 1.76D-05. 7 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.07D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.11D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.218 7.206 136.395 1.383 -0.906 76.948 292.554 12.218 286.360 3.394 -3.390 123.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.600S 2017-04-21T13:42:34.000+02:00 -18.80125 -18.75427 -10.02429 -9.95109 -9.92737 -9.91925 -9.91646 -9.91585 -9.91559 -9.91516 -9.89875 -9.89680 -9.89412 -9.88310 -1.00165 -0.92362 -0.78719 -0.73342 -0.70413 -0.68480 -0.68062 -0.62398 -0.57835 -0.55510 -0.54107 -0.52236 -0.50564 -0.47740 -0.44173 -0.43726 -0.41171 -0.40973 -0.40022 -0.38980 -0.38182 -0.37739 -0.37418 -0.36780 -0.34482 -0.33313 -0.32396 -0.32044 -0.31075 -0.30025 -0.29705 -0.29429 -0.28510 -0.28155 -0.25311 -0.23571 -0.23510 -0.22423 -0.08431 -0.04544 0.00452 0.05242 0.08229 0.08552 0.09955 0.10359 0.10413 0.12530 0.13167 0.13201 0.14209 0.14345 0.14931 0.15818 0.16069 0.16933 0.17546 0.18043 0.18219 0.19792 0.20108 0.20502 0.20870 0.21884 0.23529 0.23882 0.24448 0.25099 0.26052 0.26327 0.27325 0.27460 0.28055 0.28383 0.29944 0.30616 0.32017 0.32335 0.32782 0.33891 0.34371 0.34662 0.35987 0.36056 0.37052 0.38468 0.38537 0.39224 0.39809 0.40769 0.42258 0.43068 0.43574 0.45051 0.46735 0.47814 0.48205 0.49543 0.49979 0.51746 0.52441 0.53070 0.58914 0.60589 0.62096 0.64507 0.65779 0.70432 0.70878 0.72773 0.76774 0.82270 0.84075 0.84893 0.87408 0.89315 0.90233 0.91222 0.94119 0.95897 0.96618 0.98233 0.99571 1.00488 1.03059 1.04063 1.06069 1.07303 1.08074 1.11759 1.13009 1.13236 1.14605 1.15962 1.18005 1.19550 1.23481 1.27042 1.29096 1.33229 1.45906 1.48239 1.67622 1.77063 22.27440 22.47621 22.48370 22.54649 22.55756 22.58126 22.61288 22.65128 22.66017 22.66785 22.67326 22.76652 41.52044 41.56074 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 O O 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 -0.285960 -0.257927 -0.342600 -0.385629 -0.352736 -0.270005 -0.692200 0.194242 0.215913 -0.341122 -0.338903 -0.221357 -0.218260 -0.223171 0.190239 0.189607 0.208985 0.208687 0.196597 0.197215 0.228101 0.225454 0.210835 0.210566 0.218005 0.270155 0.269869 0.232975 0.230580 0.231846 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 O C C C C C C C C C C C C -0.285960 -0.257927 0.037245 0.032042 0.041076 0.183550 -0.052793 0.194242 0.215913 -0.070967 -0.069034 0.011617 0.012320 0.008675 0.00000 1.77390071e-01 -8.52576799e-01 5.96510639e-03 1.97217593e+02 7.20644310e+00 1.36395362e+02 1.38252635e+00 -9.06285590e-01 7.69482558e+01 -5.6333 -1.1373 -0.0003 0.0003 0.0007 6.6119 23.1589 37.2233 47.7676 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 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 23.0326 37.1957 47.7563 62.7919 92.5965 104.2175 131.3274 140.2925 206.8110 215.7504 232.0340 245.3004 333.8242 399.9321 404.4410 436.1549 442.6733 510.2745 614.2976 661.3472 680.7707 702.5455 729.4784 762.3412 795.6487 802.1819 842.1902 866.0298 881.0618 924.4675 954.8501 964.0215 990.5591 997.0288 1008.6583 1017.1421 1022.7784 1059.4879 1070.7178 1077.6373 1088.5183 1126.8185 1149.7435 1173.7466 1182.5230 1202.5087 1241.2944 1253.5226 1256.0491 1280.5264 1291.6202 1315.1095 1316.7607 1354.0541 1373.5004 1389.5900 1390.7147 1437.7675 1466.5856 1466.7631 1474.4662 1477.9691 1478.4452 1483.3035 1490.3666 1584.0013 1611.5116 1619.1631 2957.7531 2969.9632 2973.6350 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