Gaussian 09 GINC-KIMIK2028 CBGUSER 000257694 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3268.inp" -scrdir="/scratch/" chk=000257694.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 000257694 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 32 9 4 6 10 5 9 17 7 8 18 11 19 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 33 16 34 35 1.377 0.9929 1.2082 1.4883 1.5013 1.4928 1.5605 1.5317 1.128 1.5301 1.5307 1.1224 1.5088 1.1197 1.1163 1.0951 1.0995 1.0954 1.0963 1.0966 1.0969 1.1013 1.1051 1.1001 1.4034 1.4028 1.3966 1.0902 1.398 1.0883 1.3991 1.0885 1.398 1.0886 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 9 4 4 6 3 3 3 5 5 9 4 4 4 7 7 8 3 3 3 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 3 3 3 27 27 28 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 6 10 10 5 9 17 9 17 17 7 8 18 8 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 16 33 33 16 34 34 15 35 35 113.2063 113.0821 111.0822 111.2216 111.1951 112.5598 107.3206 109.503 108.1321 107.9596 109.6339 110.4971 108.2817 110.9319 108.6696 108.7613 110.6041 108.0598 112.4635 108.6504 111.2494 105.5725 111.2513 111.0202 112.0669 107.6048 107.5446 107.1278 112.1394 112.1405 110.9332 107.6168 106.7445 106.9629 119.4732 109.542 130.9672 109.6253 108.4361 114.8589 107.0092 108.7107 107.9085 120.6411 119.6798 119.6595 120.0821 119.4836 120.4309 120.0136 120.261 119.7253 120.1949 119.8652 119.9399 120.2397 119.7834 119.9768 119.8095 120.0815 120.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 32 32 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 3 3 3 9 9 9 17 17 17 3 3 5 5 17 17 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 3 3 19 19 20 20 6 6 13 13 6 6 12 12 11 11 30 30 11 11 31 31 12 12 33 33 13 13 34 34 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 9 17 5 9 17 11 19 20 11 19 20 27 28 29 27 28 29 7 8 18 7 8 18 7 8 18 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 -1.2824 -179.9193 -64.1832 59.1046 177.7452 169.9435 -66.7687 51.8719 167.6574 48.8452 -67.2826 -66.544 174.6437 58.516 -56.8577 -173.3602 65.864 176.2411 59.7386 -61.0372 -65.5791 171.8521 52.8321 169.4004 46.8316 -72.1884 52.001 -70.5678 170.4122 126.2765 -52.1518 -109.4967 72.0749 8.0109 -170.4175 172.6298 52.8217 -66.9283 -65.0601 175.1318 55.3818 54.4594 -65.3487 174.9014 -70.0968 51.1211 170.6511 168.0965 -70.6856 48.8445 48.6318 169.8497 -70.6202 -47.9992 133.6151 70.4542 -107.9316 -173.7444 7.8699 -178.3649 2.3007 0.0212 -179.3132 178.174 -1.7132 -0.2278 179.885 0.1857 -179.8837 179.5136 -0.5557 0.2288 -179.8122 -179.8834 0.0757 -0.1854 179.814 179.884 -0.1166 -0.0221 179.9785 -179.981 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8328 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00276 0.00359 0.00382 0.00453 0.00505 0.00784 0.01079 0.01534 0.01600 0.01988 0.02071 0.02085 0.02104 0.02108 0.02113 0.02115 0.02119 0.02161 0.03234 0.03700 0.04622 0.04789 0.05126 0.05246 0.05377 0.05473 0.05510 0.05599 0.05613 0.06416 0.06662 0.06867 0.07317 0.10125 0.13644 0.14474 0.15768 0.15908 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16015 0.16037 0.16121 0.16243 0.16693 0.17379 0.17900 0.19769 0.19989 0.21685 0.22005 0.22040 0.23159 0.23289 0.24439 0.24977 0.25389 0.27114 0.29356 0.29518 0.29827 0.30849 0.31397 0.31507 0.31726 0.32010 0.32515 0.33193 0.33440 0.33545 0.33714 0.34032 0.34061 0.34135 0.34216 0.34250 0.34297 0.34815 0.34982 0.34996 0.35019 0.35128 0.36275 0.41644 0.41684 0.45269 0.45744 0.45844 0.46862 0.48345 0.49580 0.91485 RFO step: Lambda=-6.42302281D-07. 1 2 3 0.00270355 0.00000405 0.00000000 0.00000218 0.00000033 0.00000033 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 R33 R34 R35 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 A58 A59 A60 A61 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 D77 D78 D79 D80 D81 D82 D83 2.65797 1.88502 2.36990 2.81667 2.80426 2.79867 2.93916 2.91051 2.08912 2.91619 2.92609 2.09398 2.88797 2.08928 2.10904 2.08949 2.08356 2.09234 2.08860 2.09232 2.08827 2.08567 2.08455 2.10734 2.67915 2.67762 2.66890 2.07070 2.67157 2.07403 2.67382 2.07167 2.67181 2.07129 2.07095 1.90511 2.02807 1.98840 1.97822 1.99913 1.90645 1.85766 1.93115 1.88875 1.87534 1.93726 1.91502 1.89465 1.93488 1.90544 1.87506 1.97165 1.88176 1.95627 1.90190 1.90204 1.84517 1.92560 1.94500 1.93367 1.89422 1.88296 1.88048 1.95452 1.93659 1.92390 1.88955 1.87646 1.88018 2.11950 1.95136 2.20796 1.91180 1.90260 1.98334 1.89307 1.88446 1.88656 2.11874 2.09109 2.07258 2.10540 2.07088 2.10676 2.10790 2.08496 2.09032 2.09913 2.09117 2.09288 2.09625 2.09186 2.09506 2.08505 2.09947 2.09865 -0.01118 -3.05865 -1.11256 1.06453 3.08429 2.82238 -1.28371 0.73604 2.76290 0.66033 -1.36333 -1.16753 3.01308 0.98942 -0.86999 -2.93886 1.23912 3.04209 0.97322 -1.13197 -0.91700 -3.06155 1.17729 -3.08099 1.05766 -0.98669 1.15187 -0.99268 -3.03703 1.70150 -1.34017 -2.36545 0.87607 -0.30690 2.93461 3.12072 1.01519 -1.07843 -1.02943 -3.13496 1.05461 1.03286 -1.07267 3.11690 -1.04810 1.06551 -3.13635 3.08914 -1.08043 1.00089 1.00848 3.12209 -1.07977 -0.61333 2.57081 1.47771 -1.62134 -2.79991 0.38422 -3.09393 0.06631 0.00556 -3.11739 3.08892 -0.05294 -0.01125 3.13007 0.00355 -3.13900 3.12612 -0.01644 0.00784 -3.14024 -3.13349 0.00163 -0.00707 3.14022 3.13549 -0.00041 0.00142 3.13732 -3.13368 0.00222 0.00017 -0.00002 0.00009 -0.00016 -0.00001 0.00000 -0.00003 -0.00023 0.00009 0.00009 0.00003 0.00002 0.00006 -0.00005 0.00005 -0.00004 -0.00005 -0.00005 0.00000 -0.00004 -0.00006 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00017 0.00006 -0.00006 -0.00002 0.00010 -0.00004 0.00000 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00006 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00006 -0.00005 0.00010 -0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00010 -0.00008 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 0.00013 -0.00021 -0.00001 -0.00006 0.00007 -0.00013 0.00001 0.00001 0.00007 0.00001 0.00011 -0.00007 -0.00002 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00028 0.00001 -0.00008 -0.00003 -0.00001 0.00009 0.00005 0.00008 0.00004 -0.00026 -0.00010 0.00019 -0.00001 -0.00001 -0.00006 0.00001 0.00007 -0.00012 -0.00006 0.00023 -0.00017 0.00005 -0.00005 -0.00013 -0.00007 0.00015 0.00000 0.00012 -0.00006 -0.00001 -0.00007 -0.00003 0.00010 0.00008 -0.00011 0.00012 0.00003 0.00000 -0.00007 -0.00010 0.00007 0.00007 0.00003 0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00018 -0.00063 0.00056 0.00073 0.00049 0.00069 0.00085 0.00062 0.00139 0.00114 0.00118 0.00124 0.00099 0.00103 -0.00018 -0.00022 -0.00015 -0.00007 -0.00012 -0.00005 -0.00082 -0.00086 -0.00097 -0.00099 -0.00103 -0.00114 -0.00074 -0.00078 -0.00089 0.00176 0.00129 0.00186 0.00139 0.00179 0.00133 -0.00031 -0.00038 -0.00039 -0.00015 -0.00022 -0.00024 -0.00019 -0.00026 -0.00027 -0.00030 -0.00039 -0.00035 -0.00029 -0.00038 -0.00033 -0.00021 -0.00030 -0.00025 -0.00011 -0.00026 -0.00006 -0.00021 0.00004 -0.00011 -0.00017 0.00007 -0.00002 0.00022 0.00016 0.00018 0.00002 0.00003 0.00003 0.00002 -0.00021 -0.00023 -0.00003 -0.00002 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00003 0.00040 -0.00001 0.00008 -0.00026 -0.00010 0.00009 -0.00030 -0.00073 0.00027 0.00034 0.00006 0.00004 0.00009 -0.00015 0.00018 -0.00009 -0.00011 -0.00014 0.00000 -0.00009 -0.00017 -0.00006 -0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00003 -0.00007 -0.00001 -0.00006 -0.00005 0.00001 -0.00005 -0.00003 -0.00092 0.00004 -0.00056 -0.00050 0.00048 -0.00028 0.00023 -0.00010 -0.00018 -0.00017 -0.00007 0.00000 0.00001 0.00038 0.00000 -0.00035 0.00008 0.00011 0.00017 -0.00024 -0.00003 -0.00012 -0.00016 0.00017 -0.00016 0.00019 -0.00012 0.00007 -0.00002 -0.00010 -0.00013 -0.00007 0.00022 0.00013 -0.00033 -0.00019 0.00045 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0.00288 0.00311 0.00332 0.00267 0.00288 0.00167 0.00135 0.00124 0.00205 0.00173 0.00162 0.00181 0.00150 0.00138 0.00127 0.00100 0.00105 0.00111 0.00084 0.00089 0.00118 0.00091 0.00096 0.00332 0.00313 0.00341 0.00322 0.00322 0.00303 -0.00026 -0.00065 -0.00008 -0.00047 0.00038 0.00035 0.00019 0.00015 -0.00014 -0.00026 0.00026 0.00013 -0.00007 -0.00022 -0.00004 -0.00018 0.00026 0.00003 0.00038 0.00015 -0.00016 0.00008 -0.00001 0.00022 2.65850 1.88504 2.37011 2.81620 2.80415 2.79869 2.93892 2.90964 2.08941 2.91654 2.92622 2.09404 2.88817 2.08906 2.10920 2.08942 2.08340 2.09224 2.08860 2.09222 2.08809 2.08561 2.08450 2.10738 2.67912 2.67762 2.66888 2.07072 2.67148 2.07404 2.67376 2.07162 2.67179 2.07124 2.07093 1.90391 2.02812 1.98776 1.97769 1.99959 1.90626 1.85794 1.93114 1.88860 1.87491 1.93709 1.91521 1.89465 1.93525 1.90538 1.87472 1.97181 1.88176 1.95638 1.90189 1.90185 1.84510 1.92539 1.94504 1.93344 1.89456 1.88285 1.88067 1.95444 1.93647 1.92370 1.88945 1.87678 1.88038 2.11907 1.95129 2.20844 1.91171 1.90276 1.98333 1.89311 1.88451 1.88641 2.11913 2.09078 2.07252 2.10541 2.07081 2.10682 2.10796 2.08487 2.09036 2.09915 2.09116 2.09288 2.09622 2.09189 2.09506 2.08505 2.09951 2.09861 -0.01127 -3.05860 -1.11460 1.06266 3.08196 2.82184 -1.28409 0.73522 2.76234 0.65968 -1.36395 -1.16964 3.01088 0.98726 -0.87193 -2.94089 1.23718 3.04135 0.97239 -1.13273 -0.91914 -3.06416 1.17497 -3.08320 1.05496 -0.98909 1.15028 -0.99475 -3.03880 1.70418 -1.33728 -2.36233 0.87939 -0.30424 2.93749 3.12239 1.01654 -1.07719 -1.02738 -3.13322 1.05623 1.03468 -1.07117 3.11828 -1.04683 1.06651 -3.13530 3.09025 -1.07960 1.00178 1.00966 3.12300 -1.07881 -0.61001 2.57394 1.48112 -1.61812 -2.79669 0.38725 -3.09419 0.06565 0.00548 -3.11786 3.08931 -0.05259 -0.01106 3.13023 0.00341 -3.13927 3.12637 -0.01631 0.00777 -3.14045 -3.13352 0.00144 -0.00681 3.14025 3.13587 -0.00026 0.00127 3.13740 -3.13368 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000040 0.007910 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073722e-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 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 32 9 4 6 10 5 9 17 7 8 18 11 19 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 33 16 34 35 1.4065 0.9975 1.2541 1.4905 1.484 1.481 1.5553 1.5402 1.1055 1.5432 1.5484 1.1081 1.5282 1.1056 1.1161 1.1057 1.1026 1.1072 1.1052 1.1072 1.1051 1.1037 1.1031 1.1152 1.4177 1.4169 1.4123 1.0958 1.4137 1.0975 1.4149 1.0963 1.4139 1.0961 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 A58 A59 A60 A61 9 4 4 6 3 3 3 5 5 9 4 4 4 7 7 8 3 3 3 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 3 3 3 27 27 28 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 6 10 10 5 9 17 9 17 17 7 8 18 8 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 16 33 33 16 34 34 15 35 35 109.1546 116.2 113.927 113.3435 114.5416 109.2316 106.4361 110.647 108.2172 107.4493 110.9966 109.7227 108.5555 110.8606 109.1737 107.4331 112.9673 107.817 112.0861 108.9706 108.979 105.7203 110.3288 111.4403 110.7912 108.5306 107.8859 107.7436 111.9856 110.9582 110.2313 108.2634 107.5135 107.7262 121.4385 111.8047 126.5065 109.5383 109.0109 113.637 108.4651 107.9717 108.0918 121.3951 119.8109 118.7502 120.6304 118.6527 120.7082 120.7737 119.4596 119.7667 120.2715 119.8153 119.9132 120.106 119.8546 120.0384 119.4648 120.2905 120.2439 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 3 3 3 9 9 9 17 17 17 3 3 5 5 17 17 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 3 3 19 19 20 20 6 6 13 13 6 6 12 12 11 11 30 30 11 11 31 31 12 12 33 33 13 13 34 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 5 9 17 5 9 17 11 19 20 11 19 20 27 28 29 27 28 29 7 8 18 7 8 18 7 8 18 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -0.6404 -175.2479 -63.7448 60.9933 176.7167 161.7106 -73.5513 42.1722 158.3027 37.8341 -78.113 -66.8945 172.6369 56.6898 -49.847 -168.3845 70.9965 174.2991 55.7616 -64.8574 -52.5404 -175.4136 67.4537 -176.5275 60.5993 -56.5334 65.9971 -56.8761 -174.0087 97.489 -76.7859 -135.5301 50.195 -17.5844 168.1407 178.8041 58.1662 -61.7893 -58.982 -179.6199 60.4246 59.1787 -61.4592 178.5853 -60.0518 61.0492 -179.6995 176.9947 -61.9044 57.3469 57.7817 178.8826 -61.866 -35.1411 147.2964 84.6667 -92.8958 -160.4231 22.0144 -177.269 3.7992 0.3187 -178.6131 176.9822 -3.0331 -0.6446 179.34 0.2036 -179.8515 179.1133 -0.9419 0.449 -179.9223 -179.5356 0.0931 -0.405 179.9213 179.6502 -0.0235 0.0816 179.7554 -179.5464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234564 0.000000 3.500637 3.092372 0.000000 2.377694 2.496513 1.488330 0.000000 3.382140 3.203618 2.515911 1.560529 0.000000 4.275875 2.992289 1.501339 2.494235 3.041347 0.000000 4.555326 4.654734 3.029101 2.526101 1.530126 3.753328 0.000000 3.262858 3.487271 3.855052 2.539894 1.530679 4.367854 2.521458 0.000000 1.377045 1.208225 2.512055 1.531702 2.525346 3.000333 3.865188 2.847603 0.000000 3.645204 3.611359 1.492790 2.458030 3.841015 2.470820 4.297613 4.997629 3.035459 0.000000 5.658523 4.418211 2.474818 3.806502 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6.882900 6.709191 8.211877 8.070039 8.743320 3.420274 4.661257 4.900605 4.139022 6.582947 6.097976 5.910637 3.815822 4.587673 5.476743 4.181216 5.042703 3.371796 6.674226 6.370783 0.000000 8.221945 7.812502 4.992615 6.268448 6.476721 4.743980 5.658140 7.960750 7.416111 5.220962 3.448858 2.176263 3.915250 1.096279 3.437701 2.179660 6.616407 6.508429 5.122828 5.577808 6.163195 4.570804 5.936321 8.659262 8.219237 8.337927 5.665920 4.415539 6.091881 2.517033 5.012745 8.964754 0.000000 8.408540 7.369556 5.877982 7.211758 7.688176 4.725373 7.695599 9.186626 7.563554 6.023286 3.450514 3.918425 2.177792 3.438522 1.096078 2.179880 7.969615 7.226737 5.162520 4.724818 8.255419 6.739590 8.364230 9.422997 9.786364 9.678385 7.005376 5.292306 6.205169 5.013987 2.504254 8.730058 4.346416 0.000000 9.266150 8.534684 6.232805 7.633604 7.967259 5.470979 7.488253 9.514316 8.429856 6.355254 3.943824 3.445593 3.444317 2.183398 2.181939 1.095902 8.191469 7.724881 5.894606 5.929576 7.983919 6.401197 7.975254 10.017035 9.952139 9.924478 7.087000 5.444386 6.905481 4.356730 4.348698 9.814709 2.514384 2.514520 0.000000 0.9488382 0.2822900 0.2517923 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= 195 195 195 196 196 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8325 LenP2D= 27339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.670093595261 -710.727230873000 -0.057137277739 -710.939664937685 -0.212434064685 -710.134116970432 0.805547967253 -710.939396656670 -0.805279686239 -711.028600425050 -0.089203768379 -711.029331308600 -0.000730883551 -711.029496975440 -0.000165666839 -711.029514177387 -0.000017201947 -711.029516514648 -0.000002337260 -711.029507469002 0.000009045645 -711.029507687651 -0.000000218648 -711.029507657428 0.000000030223 -711.029507763287 -0.000000105859 -711.029507773341 -0.000000010054 -711.029507773984 -0.000000000643 -711.029507773997 -0.000000000014 -711.029507774015 -0.000000000018 -711.029507774 18 7.080388003448e+02 -3.903453142386e+03 1.361154403163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25709113e-01 1.93659461e-02 3.39087705e-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 31 32 33 34 35 8 8 7 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 1 0.020399459 0.002073346 0.025495444 -0.024886047 0.026402368 -0.062404154 0.003943749 0.012028297 -0.003237346 -0.002908371 -0.010297860 0.003741247 -0.002733289 0.001576540 -0.002867117 0.004609777 -0.005912373 -0.003073758 -0.008442728 -0.002652036 0.000930441 0.004733164 -0.001709702 -0.004400835 0.015168017 -0.022305656 0.047504067 -0.009037217 -0.012252559 0.004095209 0.009147910 0.004377832 -0.003949227 0.003860403 -0.005590118 0.002693855 0.000974555 0.002845697 -0.001957506 -0.002728225 -0.008019034 0.005015180 -0.007418983 0.006961546 -0.004344399 -0.010344232 -0.000758847 0.000643483 -0.003949241 0.002506511 -0.013486304 0.007660908 -0.000827465 0.007249429 -0.003101893 0.006233164 0.006415368 -0.002347915 -0.001939618 0.002840294 0.001779282 -0.005157008 -0.004598984 -0.003169413 0.001072535 0.000905018 0.005679852 0.000712198 0.005415356 0.001393485 0.004837430 -0.003589432 0.002004661 0.001028859 0.006034877 0.000044510 -0.005337905 -0.002583663 0.002534598 -0.000687023 0.000743835 0.000944206 0.000810076 -0.000774877 0.003220216 0.007598652 -0.004398869 0.003131286 -0.001471575 0.001368272 0.003179140 0.004124797 -0.002281553 -0.001968796 0.001083986 -0.004320891 -0.002105369 -0.004234438 0.002388744 -0.003546862 0.003446894 -0.001786807 -0.005720597 -0.000567512 0.000575602 0.062404154 0.010443269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.041436657520 -711.041593084527 -0.000156427007 -711.041590200166 0.000002884361 -711.041594264956 -0.000004064790 -711.041581611274 0.000012653682 -711.041581321331 0.000000289943 -711.041581848223 -0.000000526892 -711.041581873449 -0.000000025226 -711.041581914864 -0.000000041415 -711.041581915850 -0.000000000986 -711.041581915880 -0.000000000030 -711.041581915911 -0.000000000031 -711.041581916 12 7.074197291449e+02 -3.883855722751e+03 1.351689841900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V -18.812389 -18.767150 -14.005319 -10.031567 -9.946242 -9.924179 -9.911622 -9.911306 -9.908665 -9.904149 -9.903365 -9.902851 -9.901709 -9.898161 -9.884628 -9.879633 -1.015388 -0.935187 -0.849708 -0.772827 -0.732555 -0.692856 -0.670224 -0.653901 -0.632365 -0.614188 -0.579091 -0.549812 -0.541301 -0.521861 -0.493696 -0.464949 -0.451599 -0.442185 -0.424145 -0.412741 -0.406294 -0.400108 -0.390386 -0.372517 -0.372175 -0.366416 -0.362313 -0.353278 -0.350199 -0.342426 -0.336654 -0.334632 -0.325343 -0.311311 -0.299770 -0.297843 -0.295267 -0.288014 -0.284052 -0.275926 -0.238226 -0.222897 -0.215909 -0.173637 -0.056308 -0.035977 -0.034494 0.035383 0.076028 0.089642 0.090817 0.096666 0.101758 0.109036 0.114810 0.118458 0.124198 0.134060 0.135041 0.138448 0.144644 0.151753 0.152775 0.159872 0.165834 0.175902 0.179374 0.185525 0.189943 0.194347 0.201765 0.210396 0.216985 0.220067 0.228985 0.230852 0.241324 0.246537 0.259326 0.259617 0.280241 0.282379 0.288824 0.296912 0.303238 0.306208 0.322147 0.327279 0.332589 0.347878 0.353166 0.355993 0.363777 0.371503 0.377857 0.386548 0.389189 0.394504 0.408843 0.413497 0.422782 0.429418 0.437001 0.441646 0.449293 0.462544 0.473673 0.477404 0.487427 0.493092 0.501853 0.520263 0.523490 0.525575 0.538753 0.589265 0.606689 0.619352 0.628993 0.636856 0.650539 0.672959 0.706475 0.718118 0.738530 0.747556 0.758646 0.815348 0.835062 0.846255 0.872092 0.891417 0.904799 0.916316 0.919870 0.938409 0.953477 0.974278 0.989636 0.996056 1.014245 1.024318 1.038409 1.056035 1.069005 1.086195 1.100808 1.120299 1.134094 1.144223 1.156141 1.161254 1.179928 1.189753 1.202201 1.252099 1.282713 1.302572 1.326282 1.364185 1.395904 1.436392 1.488867 1.498069 1.672233 1.758490 22.322472 22.415866 22.536551 22.544815 22.560940 22.578753 22.636419 22.641688 22.653169 22.677818 22.680422 22.699744 22.784286 31.541420 41.457656 41.558173 29.115983 29.116879 22.049114 15.956596 15.957679 15.956837 15.955184 15.957068 15.958971 15.955952 15.955716 15.956335 15.954876 15.954375 15.956709 15.956682 2.504788 2.852731 1.740381 1.490827 1.424461 1.539791 1.602262 1.587186 1.499738 1.359251 1.737057 1.560510 1.450884 1.433118 1.454443 1.220685 1.303976 1.151053 1.280869 2.147198 1.276976 1.292437 1.327810 1.290805 1.298554 1.243506 1.274698 1.319963 1.401463 1.153916 1.676694 1.078285 1.430000 1.025944 1.380699 1.345208 1.368511 1.399812 1.191582 2.363995 2.364126 1.130318 1.210634 1.807764 2.333185 1.359490 1.413832 1.550338 1.338635 1.306591 1.243877 1.400278 1.209745 1.338201 1.302619 1.299554 1.212539 1.287479 1.457795 1.408305 1.305883 1.073452 1.186207 1.232385 1.280359 1.061700 1.614921 1.549527 1.542137 0.905933 1.280509 1.455100 1.461820 1.012404 1.431644 1.353803 1.153685 1.638531 1.445537 1.348914 1.396309 1.533719 1.468733 1.634429 1.863441 1.653728 1.630685 1.577211 1.340109 1.776607 1.761826 1.533737 1.763559 1.845121 1.816895 2.010755 1.873597 2.026712 1.731138 1.953684 1.942914 1.834735 1.829575 1.959778 2.140483 2.124560 1.949597 2.852191 2.321250 1.977785 2.106054 2.068283 1.818493 1.998614 2.094193 2.426327 2.158388 2.272668 2.414121 2.871202 2.173535 1.989934 2.622812 2.771874 2.567480 2.386263 2.547345 2.738590 2.737968 2.864097 2.911587 2.702312 2.922912 2.954294 2.808215 2.947704 2.875927 2.727826 3.089429 2.872329 2.818265 2.938462 2.722643 2.884782 2.841571 2.764542 2.763027 2.757407 2.709092 2.626218 2.660848 2.607864 2.727455 2.704741 2.636708 2.687688 2.752348 2.715105 2.736147 2.751894 3.067166 2.987873 3.763799 3.179468 4.780975 5.237058 57.407484 57.407139 57.399498 57.410310 57.406267 57.394937 57.400830 57.400661 57.396916 57.377664 57.391260 57.394949 57.381511 80.070957 105.853689 105.839650 7.074197291449D+02 PT2719.100S 2018-02-22T21:30:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85933 0.95565 0.89251 1.19635 1.05529 1.18537 0.44180 0.28053 0.41474 1.13254 0.85915 0.97564 0.85584 1.08852 1.22563 1.06126 0.39508 0.41616 0.22843 1.15938 0.83090 0.82595 0.77060 0.91393 1.15932 0.93669 0.11108 0.35314 0.06621 1.17438 0.81399 0.73274 0.59936 0.79333 0.86391 0.93626 -0.00862 0.03677 0.16837 1.17434 0.81413 0.72462 0.55739 0.86473 0.84260 0.90310 0.01740 0.04048 0.13436 1.17428 0.81410 0.72646 0.70569 0.86199 0.94860 0.84157 0.08376 0.24785 0.10666 1.17425 0.81428 0.72405 0.70440 0.92119 0.87698 0.90678 0.21927 0.16402 0.20078 1.17425 0.81429 0.72317 0.70853 0.86220 0.92275 0.91972 0.13619 0.23092 0.22324 1.17473 0.81378 0.80930 0.28970 0.72824 0.85674 0.82083 0.17155 0.13026 0.06892 1.17427 0.81430 0.73335 0.70139 0.95540 0.88263 0.84530 0.21142 0.17446 0.13626 1.17442 0.81395 0.75567 0.40474 0.89813 0.85538 0.82316 -0.15030 -0.09894 0.06121 1.17438 0.81400 0.75101 0.55861 0.93047 0.85565 0.82864 0.06771 0.18018 0.21537 1.17439 0.81405 0.75042 0.56167 0.91765 0.86972 0.82588 0.08294 0.23023 0.23031 1.17442 0.81412 0.75471 0.52567 0.91723 0.86398 0.82202 -0.01549 0.17763 0.20024 1.17442 0.81415 0.75561 0.52007 0.92312 0.85973 0.81939 0.06021 0.11678 0.17628 1.17442 0.81417 0.75496 0.53316 0.93522 0.85167 0.81560 0.13690 0.08085 0.14818 0.51318 0.24573 0.51584 0.26121 0.51301 0.24408 0.51122 0.26941 0.51053 0.27792 0.51160 0.24315 0.51006 0.28798 0.51178 0.25274 0.50986 0.28472 0.51035 0.27134 0.51353 0.26289 0.51161 0.24048 0.51026 0.28147 0.51355 0.23222 0.51602 0.24906 0.47339 0.15781 0.51636 0.25941 0.51628 0.25894 0.51603 0.25672 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 33 34 35 O O N 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 H -0.413974 -0.238246 -0.127205 -0.110489 -0.073146 -0.510963 -0.706011 -0.715240 0.135926 -0.628769 0.462579 -0.376025 -0.457259 -0.234551 -0.219747 -0.245126 0.241088 0.222957 0.242911 0.219376 0.211552 0.245251 0.201954 0.235471 0.205415 0.218303 0.223577 0.247913 0.208274 0.254229 0.234920 0.368803 0.224227 0.224777 0.227249 0.00000 8.08706478e-02 8.30024768e-02 4.81479378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2056 0.2110 1.2238 1.2587 -90.5394 -90.9824 -100.6941 0.5398 2.9314 -0.4369 3.5325 3.0895 -6.6221 0.5398 2.9314 -0.4369 -47.9118 31.5987 0.5923 11.3114 12.3197 -1.7195 -16.8127 -5.0127 -0.3586 18.8195 -4099.8240 -1037.7544 -545.6215 97.0737 -25.8001 93.5098 24.2709 -26.7572 18.4005 -820.8317 -877.2233 -281.9950 -37.4746 -10.3222 -37.6233 0 -711.0415819 6.599E-9 6.98E-5 2.6263626,2.297004,-4.9233666,0.4013192,2.1794507,-0.3247923 C01 [X(C13H19N1O2)] 0.0808706 0.0830025 0.4814794 @ 0.000117992 0.000093552 0.000218018 0.000027378 0.000081012 -0.000078028 0.000172517 -0.000118074 -0.000101147 -0.000196466 0.000184738 -0.000051870 0.000110222 0.000074500 0.000061335 0.000029765 0.000032203 0.000054713 -0.000148841 -0.000109849 0.000061767 0.000081999 -0.000041267 -0.000076219 -0.000196609 -0.000343873 -0.000033111 0.000034327 0.000017921 -0.000034681 -0.000015729 -0.000088049 0.000026660 -0.000036654 0.000039997 0.000028009 -0.000017338 -0.000001937 -0.000031567 -0.000014563 0.000002194 0.000005783 -0.000000041 0.000001869 -0.000021815 -0.000002549 -0.000005113 0.000018007 0.000068109 0.000000692 0.000068440 -0.000003566 -0.000008177 -0.000021812 -0.000015930 0.000041547 0.000027129 0.000003679 0.000041988 -0.000034860 0.000025792 0.000031758 0.000033336 0.000052106 -0.000000618 0.000000101 0.000003741 0.000018787 -0.000047152 0.000004549 0.000012684 0.000025291 -0.000016637 0.000019397 -0.000031389 -0.000032491 0.000047990 0.000034682 -0.000015692 -0.000001291 -0.000026585 0.000011034 0.000035995 0.000010189 -0.000014716 0.000003867 0.000006162 0.000005232 -0.000006373 -0.000008660 0.000002887 -0.000019724 -0.000002994 -0.000046339 -0.000039234 -0.000075936 0.000005517 0.000012271 -0.000013914 0.000007695 -0.000015084 0.000015148 0.000009617 0.000003699 -0.000003030 202.1445999999999 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257694 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3976.inp" -scrdir="/scratch/" chk=000257694-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 000257694 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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| 0.000355 0.000084 0.080598 0.029292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.7045902061 198 460 198 60 60 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 35 35 35 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321895 0.000000 3.268924 3.171919 0.000000 2.441275 2.498617 1.490519 0.000000 3.654310 3.048180 2.562519 1.555334 0.000000 4.063852 3.122012 1.483950 2.525243 3.146668 0.000000 4.897962 4.504340 2.996069 2.553525 1.543181 3.643883 0.000000 3.799096 3.479263 3.895703 2.538136 1.548422 4.577887 2.545741 0.000000 1.406540 1.254098 2.471053 1.540175 2.545692 3.008025 3.915073 3.001434 0.000000 3.296496 3.939966 1.480990 2.491091 3.868267 2.477317 4.236595 4.999350 3.095896 0.000000 5.447173 4.623253 2.511474 3.842408 4.344793 1.528248 4.385673 5.865609 4.502835 3.072575 0.000000 6.184440 5.643647 2.953975 4.280596 4.625282 2.569615 4.184407 6.160079 5.302541 3.425287 1.417742 0.000000 6.321409 5.298198 3.756463 5.044652 5.570431 2.548779 5.726061 7.053571 5.416850 4.094127 1.416933 2.439298 0.000000 7.538357 6.982016 4.340438 5.689067 5.985931 3.866611 5.400697 7.517266 6.690797 4.611959 2.458655 1.412321 2.818989 0.000000 7.654693 6.707171 4.925624 6.287204 6.744662 3.854964 6.668662 8.266930 6.784327 5.133796 2.460931 2.822368 1.413734 2.443165 0.000000 8.193151 7.444315 5.165813 6.562169 6.925562 4.375179 6.535831 8.473976 7.336844 5.354445 2.847922 2.451808 2.450075 1.414924 1.413859 0.000000 2.433862 3.325941 2.091956 1.105515 2.171703 3.429341 2.822955 2.725388 2.148358 2.570660 4.584772 4.803827 5.842480 6.167310 7.010600 7.153769 0.000000 4.068725 2.767533 2.869775 2.178028 1.108089 2.896621 2.175432 2.157207 2.741984 4.295037 4.100855 4.589554 5.158977 5.906109 6.359181 6.681579 3.078792 0.000000 4.381309 2.976724 2.104393 2.612449 2.664773 1.105599 3.218438 4.076611 3.096366 3.405789 2.157876 3.036361 3.074636 4.297032 4.324574 4.823219 3.651486 2.093999 0.000000 3.816062 2.719277 2.166363 2.974963 3.787690 1.116056 4.575096 5.040594 2.877161 2.752477 2.165762 3.449752 2.637568 4.612781 4.043362 4.855059 3.886342 3.439946 1.771035 0.000000 5.776310 5.146274 4.020757 3.516715 2.188511 4.451237 1.105713 2.786831 4.725954 5.319296 5.115902 4.873773 6.380078 5.973042 7.255511 7.083976 3.825234 2.511626 3.817558 5.369669 0.000000 5.242294 4.745817 2.654985 2.803070 2.200218 3.099772 1.102575 3.514912 4.214365 3.877760 3.516877 3.144479 4.864275 4.312487 5.691494 5.468648 3.200305 2.541457 2.786708 4.157435 1.792535 0.000000 4.973938 5.079401 3.333204 2.824263 2.195531 4.312090 1.107220 2.806188 4.261452 4.284709 5.007974 4.642413 6.406172 5.814597 7.303283 7.055528 2.644483 3.102194 4.100696 5.227578 1.789005 1.784853 0.000000 3.364209 2.919007 4.231350 2.807364 2.213720 4.787488 3.519970 1.105239 2.655330 5.242202 6.210800 6.721137 7.275418 8.109292 8.575706 8.947434 3.089869 2.505176 4.305742 5.010194 3.795332 4.381607 3.837409 0.000000 3.840959 4.154830 4.174836 2.800837 2.202265 5.141133 2.822067 1.107206 3.398545 5.049488 6.375058 6.525224 7.643015 7.871216 8.822486 8.927291 2.526650 3.091053 4.819483 5.641040 3.169968 3.835711 2.629366 1.792891 0.000000 4.875273 4.284636 4.734377 3.504860 2.191395 5.255309 2.773428 1.105063 4.002897 5.947340 6.443419 6.658896 7.610248 7.950814 8.763889 8.918621 3.745897 2.505611 4.578801 5.784063 2.556267 3.792619 3.128138 1.782640 1.786651 0.000000 3.339692 4.492497 2.122447 2.671264 4.028187 3.420959 4.259597 4.952315 3.429323 1.103692 4.015665 4.093951 5.123134 5.236706 6.081141 6.134452 2.271305 4.697983 4.217388 3.784410 5.364830 4.057349 4.022711 5.274887 4.758841 5.927605 0.000000 4.369562 4.810666 2.115300 3.421225 4.630371 2.691069 4.748735 5.898309 4.103118 1.103098 2.686976 2.844869 3.582416 3.817918 4.401450 4.504634 3.552307 4.963871 3.720594 3.033098 5.794819 4.155842 4.821275 6.218469 5.977580 6.773837 1.790580 0.000000 2.852041 3.640370 2.182028 2.899580 4.396042 2.836909 5.057442 5.379734 2.918909 1.115157 3.583042 4.240782 4.327436 5.377513 5.451395 5.906165 3.042100 4.713191 3.785133 2.653512 6.118210 4.794568 5.163676 5.397099 5.474055 6.390391 1.794776 1.795664 0.000000 5.868432 5.559630 2.626600 3.779410 4.035722 2.761663 3.367159 5.511651 5.031085 3.195455 2.168070 1.095770 3.427137 2.185395 3.917978 3.448646 4.138474 4.220143 3.130450 3.790741 4.107801 2.336438 3.672966 6.193578 5.753513 6.000735 3.612806 2.808066 4.188666 0.000000 6.139942 4.934754 4.071813 5.203871 5.788941 2.742242 6.209002 7.175475 5.259183 4.392075 2.177596 3.434535 1.097530 3.916493 2.178044 3.442597 6.077268 5.268386 3.206229 2.385213 6.858322 5.475181 6.942681 7.231944 7.835497 7.761233 5.483523 4.053318 4.362876 4.332433 0.000000 0.997508 2.391396 4.050046 3.306916 4.414225 4.607711 5.759150 4.455915 1.973347 4.028853 6.000429 6.882899 6.709190 8.211876 8.070039 8.743320 3.420273 4.661256 4.900605 4.139022 6.582947 6.097975 5.910636 3.815822 4.587672 5.476742 4.181215 5.042702 3.371795 6.674225 6.370783 0.000000 8.221945 7.812502 4.992615 6.268448 6.476721 4.743979 5.658141 7.960750 7.416110 5.220961 3.448857 2.176263 3.915250 1.096279 3.437701 2.179660 6.616407 6.508430 5.122829 5.577808 6.163195 4.570804 5.936320 8.659262 8.219237 8.337927 5.665920 4.415539 6.091881 2.517033 5.012745 8.964754 0.000000 8.408539 7.369556 5.877981 7.211757 7.688175 4.725372 7.695599 9.186626 7.563554 6.023284 3.450513 3.918424 2.177791 3.438522 1.096077 2.179880 7.969614 7.226737 5.162520 4.724818 8.255419 6.739589 8.364229 9.422996 9.786363 9.678385 7.005376 5.292305 6.205169 5.013987 2.504254 8.730057 4.346415 0.000000 9.266150 8.534684 6.232805 7.633604 7.967259 5.470980 7.488254 9.514317 8.429856 6.355254 3.943824 3.445593 3.444318 2.183399 2.181939 1.095902 8.191468 7.724882 5.894607 5.929576 7.983919 6.401197 7.975254 10.017036 9.952139 9.924478 7.087000 5.444387 6.905481 4.356731 4.348699 9.814709 2.514384 2.514520 0.000000 C13H19NO2 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,10,16,14,15,12,13,6,5,11,4,9,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s5;s1s2s4;s3;s6;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9488383 0.2822900 0.2517923 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= 9045 NPrTT= 45543 LenC2= 8325 LenP2D= 27339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.689568699350 -710.702833250505 -0.013264551156 -710.908589128977 -0.205755878472 -710.054481078611 0.854108050366 -710.957867539157 -0.903386460546 -711.040049423997 -0.082181884840 -711.041221057452 -0.001171633455 -711.041447304402 -0.000226246950 -711.041463740606 -0.000016436204 -711.041534173227 -0.000070432621 -711.041533001108 0.000001172119 -711.041534617727 -0.000001616620 -711.041534564366 0.000000053361 -711.041534634875 -0.000000070509 -711.041534636007 -0.000000001132 -711.041534636092 -0.000000000085 -711.041534636083 0.000000000009 -711.041534636 17 7.074199753340e+02 -3.883856058768e+03 1.351689958592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024998. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.85D+02 8.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 7.66D+01 3.80D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.90D-01 6.21D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 7.21D-05 6.39D-04. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.08D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.01D-12 8.61D-08. 1 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 5.09D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.973 4.505 141.073 0.213 15.733 118.420 310.231 13.328 246.474 -2.816 54.570 233.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.800S 2018-02-22T21:40:18.000+01:00 -18.81239 -18.76715 -14.00531 -10.03156 -9.94624 -9.92418 -9.91162 -9.91131 -9.90866 -9.90415 -9.90336 -9.90285 -9.90171 -9.89816 -9.88463 -9.87963 -1.01539 -0.93519 -0.84971 -0.77282 -0.73255 -0.69285 -0.67022 -0.65390 -0.63236 -0.61419 -0.57909 -0.54981 -0.54130 -0.52186 -0.49370 -0.46494 -0.45160 -0.44218 -0.42414 -0.41274 -0.40629 -0.40011 -0.39038 -0.37252 -0.37217 -0.36642 -0.36231 -0.35328 -0.35020 -0.34243 -0.33665 -0.33463 -0.32534 -0.31131 -0.29977 -0.29784 -0.29527 -0.28801 -0.28405 -0.27593 -0.23822 -0.22290 -0.21591 -0.17363 -0.05630 -0.03597 -0.03449 0.03538 0.07603 0.08964 0.09082 0.09667 0.10175 0.10904 0.11481 0.11846 0.12420 0.13406 0.13505 0.13845 0.14464 0.15175 0.15278 0.15988 0.16584 0.17590 0.17938 0.18553 0.18995 0.19435 0.20176 0.21039 0.21699 0.22006 0.22899 0.23086 0.24133 0.24654 0.25933 0.25962 0.28024 0.28238 0.28882 0.29691 0.30324 0.30621 0.32216 0.32728 0.33260 0.34787 0.35316 0.35600 0.36377 0.37150 0.37787 0.38655 0.38918 0.39451 0.40885 0.41348 0.42279 0.42943 0.43701 0.44165 0.44930 0.46256 0.47368 0.47741 0.48743 0.49309 0.50188 0.52027 0.52349 0.52561 0.53876 0.58928 0.60668 0.61936 0.62900 0.63685 0.65057 0.67297 0.70647 0.71812 0.73854 0.74755 0.75865 0.81535 0.83507 0.84625 0.87209 0.89142 0.90480 0.91632 0.91987 0.93841 0.95349 0.97428 0.98964 0.99606 1.01424 1.02431 1.03841 1.05603 1.06900 1.08619 1.10081 1.12029 1.13410 1.14423 1.15614 1.16125 1.17993 1.18975 1.20220 1.25210 1.28272 1.30257 1.32627 1.36417 1.39590 1.43641 1.48887 1.49806 1.67224 1.75849 22.32247 22.41587 22.53656 22.54482 22.56094 22.57876 22.63642 22.64170 22.65317 22.67782 22.68042 22.69975 22.78429 31.54143 41.45766 41.55818 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 33 34 35 O O N 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 H -0.413996 -0.238282 -0.127306 -0.110117 -0.073426 -0.510840 -0.705897 -0.715230 0.135941 -0.628807 0.462544 -0.375938 -0.457315 -0.234544 -0.219735 -0.245122 0.241043 0.222997 0.242884 0.219351 0.211536 0.245215 0.201932 0.235471 0.205409 0.218303 0.223593 0.247904 0.208280 0.254174 0.234942 0.368799 0.224218 0.224774 0.227245 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 15 16 O O N C C C C C C C C C C C C C -0.045197 -0.238282 -0.127306 0.130926 0.149571 -0.048605 -0.047214 -0.056047 0.135941 0.050969 0.462544 -0.121764 -0.222373 -0.010326 0.005040 -0.017877 0.00000 -9.14408595e-02 -5.27402596e-02 4.83932033e-01 1.97973434e+02 4.50532393e+00 1.41073296e+02 2.12900865e-01 1.57328719e+01 1.18419977e+02 -12.7828 -7.6456 -2.9555 -0.0004 0.0002 0.0005 24.6091 34.6486 43.7357 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 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|A|A|A|A|A|A|A|A|A 23.5561 34.4407 43.6863 53.0608 75.9502 112.3349 128.4915 158.9473 166.1864 180.1120 206.6762 223.6443 232.7406 267.8993 306.9030 334.9252 344.2373 370.7980 399.9644 407.7471 454.1744 476.5611 497.6548 586.8594 596.0820 616.6056 644.1061 706.0856 717.8054 741.4180 794.3965 840.1941 847.8796 860.8601 870.8881 910.8748 924.5576 949.4986 960.0276 974.4181 984.0079 990.5497 999.7554 1024.4888 1026.5284 1034.5568 1079.4758 1104.7701 1118.1580 1133.7654 1154.1733 1169.6075 1179.5593 1181.5482 1202.0054 1214.1908 1229.2810 1275.2609 1293.3827 1313.1430 1316.0830 1339.0116 1348.7509 1363.6955 1377.1009 1389.3278 1396.4977 1434.1381 1442.3518 1456.8270 1461.1670 1466.9852 1467.9801 1481.8235 1483.1299 1487.1457 1488.4748 1593.8887 1614.7167 1638.0059 2892.4803 2903.0592 2973.1623 2977.1832 2989.0372 3027.7470 3031.1282 3036.6759 3063.8278 3071.5725 3076.9292 3092.9752 3095.4800 3113.9617 3122.7040 3135.8168 3146.6459 3161.3881 3481.9614 3.4553 3.2812 4.8988 3.7655 4.6104 3.0400 5.7479 3.3246 1.7784 1.6906 1.1469 1.1773 2.3742 3.2446 2.9236 2.2789 4.5162 3.5899 2.5717 2.8646 2.6011 3.0716 3.5227 2.6030 3.1667 6.3348 1.9113 2.3154 4.5691 1.5556 3.6740 3.4561 2.6664 1.2502 3.3924 1.3725 1.1934 2.1199 1.5219 1.8387 1.3984 5.7336 1.3517 2.1747 2.2173 2.0416 1.5583 2.7005 1.3408 2.2966 1.9492 1.0634 1.8561 1.1143 2.1862 2.4305 1.5590 1.4755 1.6984 1.4068 1.4038 1.5240 1.4035 1.6216 1.2075 3.5478 1.2105 1.2639 1.7984 1.0958 1.0493 1.0652 1.0635 1.2317 1.6704 1.0531 1.0518 6.1449 6.1102 7.8286 1.0705 1.0535 1.0361 1.0389 1.0816 1.0860 1.0854 1.0774 1.0990 1.0988 1.0990 1.1013 1.0977 1.0865 1.0863 1.0915 1.0953 1.1014 1.0638 0.0011 0.0023 0.0055 0.0062 0.0157 0.0226 0.0559 0.0495 0.0289 0.0323 0.0289 0.0347 0.0758 0.1372 0.1622 0.1506 0.3153 0.2908 0.2424 0.2806 0.3161 0.4110 0.5140 0.5282 0.6629 1.4191 0.4672 0.6801 1.3871 0.5038 1.3660 1.4375 1.1294 0.5459 1.5159 0.6709 0.6010 1.1260 0.8264 1.0286 0.7978 3.3146 0.7960 1.3448 1.3767 1.2874 1.0698 1.9419 0.9877 1.7393 1.5298 0.8571 1.5216 0.9166 1.8611 2.1112 1.3880 1.4138 1.6740 1.4292 1.4326 1.6099 1.5042 1.7767 1.3491 4.0348 1.3910 1.5316 2.2043 1.3702 1.3199 1.3506 1.3503 1.5935 2.1648 1.3722 1.3729 9.1977 9.3864 12.3755 5.2771 5.2310 5.3963 5.4253 5.6937 5.8655 5.8758 5.8535 6.0784 6.1077 6.1306 6.2076 6.1970 6.2076 6.2414 6.3239 6.3896 6.4853 7.5988 0.4183 0.1132 1.8121 0.0407 0.7685 0.5800 0.2354 2.0712 0.9296 1.3832 0.1670 0.4758 2.6596 0.9859 3.0650 7.3283 13.7307 3.1709 2.4260 0.2620 8.0877 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