Gaussian 09 GINC-KIMIK2029 CBGUSER 000292961 EM64L-G09RevD.01 24-Apr-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 320.1696999999998 0 1 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27064.inp" -scrdir="/scratch/" chk=000292961.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 000292961 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 6 7 8 9 10 10 10 11 11 11 12 13 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 16 8 9 8 9 24 34 24 12 13 14 15 16 12 13 18 14 15 25 26 17 19 20 27 28 29 21 24 22 30 23 31 23 32 33 1.2066 1.2219 1.2182 1.2173 1.2172 1.3742 0.9993 1.2119 1.478 1.4831 1.3932 1.4022 1.4967 1.4202 1.4176 1.4755 1.4076 1.4042 1.1027 1.1052 1.5082 1.4065 1.3976 1.1073 1.1044 1.1099 1.4031 1.4827 1.4003 1.0918 1.398 1.0954 1.3972 1.0919 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 2 2 4 3 3 5 14 14 15 12 12 13 8 8 11 9 9 11 10 10 12 10 10 13 1 1 10 16 16 19 11 11 11 27 27 28 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 4 12 12 5 13 13 15 16 16 13 18 18 11 14 14 11 15 15 12 25 25 13 26 26 10 17 17 19 20 20 27 28 29 28 29 29 21 24 24 22 30 30 23 31 31 23 32 32 22 33 33 7 19 19 112.0881 124.3804 116.496 119.1236 124.9342 116.3061 118.7552 119.4589 122.2864 118.2486 116.5739 120.5695 122.8493 122.3481 115.9815 121.6685 122.6839 115.5639 121.7522 120.3006 120.7292 118.9694 120.2279 119.6039 120.1682 122.1295 121.8728 115.9851 121.7474 118.2557 119.9788 112.2828 115.4245 111.48 107.0466 104.2326 105.5488 119.7462 120.2461 120.0075 119.9826 120.1646 119.8486 120.0692 119.5171 120.4135 120.1902 119.7217 120.0877 120.0306 119.8303 120.1387 119.3727 111.4917 129.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 2 2 4 4 3 3 5 5 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 12 12 18 18 12 12 12 13 13 13 8 8 11 11 9 9 11 11 1 1 10 10 16 16 20 20 16 16 19 19 17 17 24 24 17 17 21 21 17 17 30 30 19 19 31 31 20 20 32 32 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 7 19 11 14 11 14 11 15 11 15 12 25 12 25 13 26 13 26 1 17 1 17 8 14 8 14 9 15 9 15 27 28 29 27 28 29 10 25 10 25 10 26 10 26 19 20 19 20 21 24 21 24 22 30 22 30 23 31 23 31 6 7 6 7 23 32 23 32 22 33 22 33 21 33 21 33 1.0438 -179.5185 -177.2529 3.2394 2.7482 -176.7595 153.1804 -26.7848 -27.5564 152.4783 -0.9266 179.4176 179.9864 0.3306 -0.2843 179.7796 178.8395 -1.0966 -155.5306 23.1996 25.3718 -155.898 -179.8887 -0.4087 1.0701 -179.4498 179.2162 -0.8207 -1.7666 178.1965 54.2113 177.2751 -62.3262 -124.7679 -1.7041 118.6946 -179.1972 0.4646 1.2914 -179.0468 -178.8501 1.0856 1.1843 -178.88 -101.3805 77.0707 79.8858 -101.6631 178.5088 -1.3127 0.0839 -179.7376 -178.903 0.3473 -0.4235 178.8267 0.354 -179.4788 -179.8241 0.3431 170.0969 -10.5348 -9.7241 169.6442 0.3273 -179.9059 -178.9253 0.8414 -0.4519 179.7929 179.3795 -0.3757 0.1112 179.8657 -179.6547 0.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 11565 LenP2D= 37081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00393 0.00576 0.00812 0.00925 0.01198 0.01537 0.01594 0.01618 0.01702 0.01758 0.01815 0.01992 0.02030 0.02050 0.02077 0.02088 0.02096 0.02100 0.02108 0.02111 0.02120 0.02126 0.02224 0.03304 0.04055 0.05985 0.07316 0.07411 0.09378 0.09837 0.15528 0.15826 0.15985 0.15998 0.15999 0.16001 0.16017 0.16026 0.16061 0.16132 0.21989 0.22483 0.22625 0.23500 0.23816 0.24162 0.24444 0.24505 0.24956 0.24973 0.24998 0.25034 0.25060 0.25224 0.25268 0.26194 0.27897 0.31180 0.32507 0.32523 0.32676 0.32754 0.33139 0.33165 0.33409 0.33936 0.34203 0.34364 0.34595 0.34611 0.34684 0.35065 0.35489 0.36948 0.38486 0.41606 0.42620 0.43743 0.44265 0.44848 0.45543 0.45896 0.46039 0.46385 0.47846 0.48067 0.50305 0.55302 0.68013 0.69488 0.94989 0.96251 0.96720 0.98919 1.01129 RFO step: Lambda=-1.46212684D-07. 1 2 3 0.00160538 0.00000269 0.00000000 0.00000250 0.00000019 0.00000019 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38660 2.44079 2.43616 2.43704 2.43772 2.64129 1.87986 2.37555 2.81537 2.81868 2.66195 2.66895 2.84547 2.69436 2.69910 2.86051 2.66518 2.65484 2.06656 2.06712 2.86507 2.69776 2.67484 2.07891 2.07858 2.08644 2.68070 2.81061 2.66944 2.06850 2.66339 2.06574 2.67202 2.06927 2.06858 1.90548 2.16432 2.04764 2.07066 2.16959 2.04826 2.06490 2.07161 2.13907 2.07181 1.98367 2.15082 2.14652 2.11301 2.00854 2.16161 2.10466 2.01389 2.16460 2.09290 2.11953 2.07067 2.09160 2.08894 2.10265 2.09938 2.09253 2.08580 2.16734 2.03927 2.07634 1.94086 1.94255 1.92930 1.91359 1.86658 1.86804 2.09457 2.08422 2.10204 2.10690 2.07672 2.09957 2.10100 2.07162 2.11044 2.09666 2.08894 2.09758 2.09032 2.09428 2.09847 2.12337 1.97181 2.18793 0.01367 -3.11507 -2.63064 0.51815 0.54523 -2.58917 2.57029 -0.57993 -0.60151 2.53146 0.01281 -3.11421 3.11384 -0.01318 -0.02309 3.12031 -3.12571 0.01770 -2.81579 0.21342 0.28524 -2.96874 -3.12008 0.01367 0.09058 -3.05885 3.10755 -0.02464 -0.10292 3.04807 0.48022 2.61933 -1.59036 -2.58593 -0.44683 1.62667 3.12540 -0.03036 -0.00877 3.11865 -3.10213 0.03763 0.03050 -3.11292 -2.09718 1.02111 1.15635 -2.00854 -3.13624 0.07861 0.02911 -3.03922 3.13017 -0.01172 -0.03346 3.10784 -0.00270 -3.12785 3.06488 -0.06028 -3.07253 0.08248 0.14264 -2.98554 0.01128 -3.13335 -3.13002 0.00853 -0.01983 3.13854 3.10496 -0.01986 0.01566 3.14043 -3.12288 0.00190 0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00008 -0.00003 0.00005 -0.00002 0.00000 0.00006 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00003 0.00007 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 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 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00006 0.00004 0.00004 0.00002 0.00001 0.00002 0.00007 0.00005 -0.00004 0.00005 -0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00010 0.00008 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00009 -0.00004 -0.00005 0.00010 0.00000 0.00005 -0.00005 0.00001 0.00013 -0.00016 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00006 0.00003 -0.00002 0.00000 0.00023 -0.00026 -0.00004 0.00001 0.00019 -0.00012 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00113 0.00109 0.00128 0.00125 0.00018 0.00042 0.00030 0.00055 0.00014 0.00002 0.00021 0.00009 0.00010 -0.00007 0.00003 -0.00014 0.00015 0.00027 0.00022 0.00035 0.00023 0.00027 0.00049 0.00053 0.00024 -0.00002 0.00000 -0.00026 -0.00375 -0.00376 -0.00410 -0.00348 -0.00349 -0.00383 -0.00030 -0.00019 -0.00034 -0.00022 -0.00041 -0.00024 -0.00016 0.00001 -0.00026 -0.00019 -0.00039 -0.00032 0.00012 0.00016 0.00005 0.00009 -0.00009 -0.00007 -0.00002 0.00000 -0.00003 -0.00005 -0.00008 -0.00009 0.00013 0.00010 0.00017 0.00014 -0.00003 -0.00003 -0.00004 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00004 0.00000 0.00005 0.00001 0.00006 -0.00004 -0.00003 -0.00003 -0.00006 -0.00001 0.00000 -0.00003 0.00009 0.00017 -0.00007 0.00010 -0.00008 0.00003 0.00009 0.00001 -0.00003 -0.00009 0.00002 -0.00001 0.00003 -0.00008 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00007 0.00010 0.00002 0.00009 -0.00009 -0.00003 0.00026 -0.00017 -0.00001 -0.00002 0.00002 0.00006 -0.00008 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00029 0.00031 0.00011 -0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00021 0.00001 -0.00003 -0.00012 -0.00004 -0.00005 0.00005 -0.00011 0.00008 -0.00005 0.00006 -0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00019 -0.00022 -0.00064 -0.00008 -0.00078 -0.00022 -0.00055 -0.00090 -0.00057 -0.00092 0.00024 0.00013 0.00059 0.00048 -0.00013 0.00025 -0.00047 -0.00008 -0.00158 -0.00143 -0.00123 -0.00108 0.00034 -0.00027 -0.00054 -0.00115 0.00001 0.00039 0.00091 0.00129 -0.00016 -0.00015 -0.00023 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2.66943 2.06849 2.66337 2.06574 2.67204 2.06927 2.06858 1.90550 2.16432 2.04775 2.07056 2.16952 2.04814 2.06510 2.07163 2.13921 2.07167 1.98365 2.15121 2.14619 2.11296 2.00857 2.16163 2.10471 2.01383 2.16462 2.09290 2.11956 2.07064 2.09157 2.08860 2.10301 2.09947 2.09250 2.08576 2.16737 2.03925 2.07635 1.94130 1.94231 1.92922 1.91348 1.86673 1.86787 2.09464 2.08409 2.10213 2.10685 2.07678 2.09956 2.10096 2.07163 2.11048 2.09669 2.08892 2.09758 2.09032 2.09427 2.09847 2.12339 1.97182 2.18790 0.01353 -3.11528 -2.63016 0.51916 0.54573 -2.58814 2.56992 -0.58041 -0.60178 2.53109 0.01319 -3.11406 3.11464 -0.01261 -0.02312 3.12050 -3.12615 0.01747 -2.81722 0.21226 0.28423 -2.96948 -3.11950 0.01367 0.09053 -3.05948 3.10780 -0.02427 -0.10201 3.04910 0.47631 2.61542 -1.59469 -2.59054 -0.45143 1.62163 3.12448 -0.03106 -0.00915 3.11850 -3.10239 0.03716 0.03014 -3.11350 -2.09521 1.02312 1.15805 -2.00681 -3.13620 0.07826 0.02912 -3.03961 3.13016 -0.01173 -0.03343 3.10787 -0.00274 -3.12790 3.06522 -0.05993 -3.07375 0.08119 0.14103 -2.98722 0.01125 -3.13340 -3.13004 0.00849 -0.01979 3.13853 3.10500 -0.01987 0.01565 3.14048 -3.12287 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.008634 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840470e-07 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 2 3 4 5 6 6 7 8 9 10 10 10 11 11 11 12 13 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 16 8 9 8 9 24 34 24 12 13 14 15 16 12 13 18 14 15 25 26 17 19 20 27 28 29 21 24 22 30 23 31 23 32 33 1.2629 1.2916 1.2892 1.2896 1.29 1.3977 0.9948 1.2571 1.4898 1.4916 1.4086 1.4123 1.5058 1.4258 1.4283 1.5137 1.4104 1.4049 1.0936 1.0939 1.5161 1.4276 1.4155 1.1001 1.0999 1.1041 1.4186 1.4873 1.4126 1.0946 1.4094 1.0931 1.414 1.095 1.0946 -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 = 0.0001|-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|-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 24 2 2 4 3 3 5 14 14 15 12 12 13 8 8 11 9 9 11 10 10 12 10 10 13 1 1 10 16 16 19 11 11 11 27 27 28 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 4 12 12 5 13 13 15 16 16 13 18 18 11 14 14 11 15 15 12 25 25 13 26 26 10 17 17 19 20 20 27 28 29 28 29 29 21 24 24 22 30 30 23 31 31 23 32 32 22 33 33 7 19 19 109.1761 124.0066 117.3213 118.6404 124.3083 117.3569 118.3101 118.6946 122.5598 118.7059 113.656 123.2328 122.9863 121.0668 115.0808 123.8511 120.5881 115.3874 124.0224 119.9142 121.4401 118.6405 119.8398 119.6873 120.4728 120.2854 119.8933 119.5074 124.1797 116.8414 118.9657 111.2033 111.3001 110.5405 109.6404 106.9473 107.0309 120.0102 119.4172 120.438 120.7164 118.9873 120.2964 120.3785 118.6951 120.9195 120.1297 119.6873 120.1828 119.7664 119.9931 120.2334 121.66 112.9765 125.3589 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 2 2 4 4 3 3 5 5 15 15 16 16 14 14 16 16 14 14 15 15 13 13 18 18 12 12 18 18 12 12 12 13 13 13 8 8 11 11 9 9 11 11 1 1 10 10 16 16 20 20 16 16 19 19 17 17 24 24 17 17 21 21 17 17 30 30 19 19 31 31 20 20 32 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 24 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 7 19 11 14 11 14 11 15 11 15 12 25 12 25 13 26 13 26 1 17 1 17 8 14 8 14 9 15 9 15 27 28 29 27 28 29 10 25 10 25 10 26 10 26 19 20 19 20 21 24 21 24 22 30 22 30 23 31 23 31 6 7 6 7 23 32 23 32 22 33 22 33 21 33 21 0.7832 -178.4804 -150.7245 29.6876 31.2395 -148.3484 147.2666 -33.2275 -34.4639 145.042 0.7338 -178.431 178.4096 -0.7552 -1.3232 178.7809 -179.0899 1.0142 -161.3327 12.2279 16.3429 -170.0965 -178.7674 0.7832 5.1901 -175.2593 178.0494 -1.412 -5.8969 174.6416 27.5149 150.0766 -91.1211 -148.1629 -25.6012 93.2012 179.0724 -1.7395 -0.5026 178.6855 -177.739 2.1561 1.7478 -178.3571 -120.1598 58.5052 66.2541 -115.081 -179.6935 4.504 1.668 -174.1345 179.3453 -0.6714 -1.9171 178.0662 -0.1546 -179.2127 175.6046 -3.4536 -176.043 4.7255 8.1728 -171.0587 0.6464 -179.5279 -179.3367 0.489 -1.1361 179.825 177.9009 -1.138 0.8971 179.9336 -178.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.1696999999998 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111885 0.000000 4.884509 6.973954 0.000000 7.079919 2.157426 6.361112 0.000000 6.261956 6.458593 2.159602 5.286542 0.000000 4.904565 6.610581 7.539692 7.660791 7.783292 0.000000 3.351585 5.732923 5.313284 6.438889 5.720602 2.233971 0.000000 6.025493 1.221857 6.045706 1.217287 5.336200 6.739368 5.543466 0.000000 5.120194 6.094039 1.218207 5.291101 1.217218 7.193947 5.023926 5.080645 0.000000 2.370007 4.038713 4.079421 4.747171 4.713371 4.767632 2.927100 3.743574 3.749898 0.000000 5.080340 3.605788 3.566124 2.834170 2.887416 6.574832 4.729129 2.539266 2.545529 2.856226 0.000000 4.776665 2.299739 4.687354 2.327567 4.273923 6.016393 4.462591 1.478006 3.806114 2.429175 1.420233 0.000000 4.245875 4.712549 2.298889 4.241046 2.327665 6.267121 4.165011 3.798410 1.483080 2.433166 1.417595 2.414115 0.000000 3.596005 2.646164 4.894604 3.555123 5.013556 5.103670 3.619471 2.447136 4.274005 1.393166 2.469275 1.407560 2.794257 0.000000 2.853152 4.889882 2.690428 5.018895 3.506323 5.418775 3.268682 4.268377 2.443074 1.402161 2.465043 2.792988 1.404200 2.414202 0.000000 1.206624 4.994307 4.984004 6.076804 5.974030 4.297593 2.779613 4.976704 4.925784 1.496687 4.352212 3.818290 3.787747 2.531509 2.488504 0.000000 2.377536 4.855717 6.400117 6.353803 7.155345 3.665125 2.975281 5.170348 6.206361 2.548128 5.215265 4.342975 4.947909 2.951203 3.792078 1.508246 0.000000 6.532060 4.178535 4.156025 2.602339 2.784674 7.770789 6.004593 2.961650 3.019082 4.331361 1.475510 2.515100 2.540844 3.815602 3.829405 5.827559 6.651253 0.000000 3.360048 5.238366 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85915 0.97809 0.85163 1.35342 1.07942 0.96327 0.41164 0.18800 0.31057 1.13259 0.85893 0.98179 0.90775 1.02396 1.28719 1.04051 0.23155 0.37735 0.33615 1.13261 0.85891 0.98425 0.90808 1.27173 0.96463 1.11058 0.39713 0.19064 0.33744 1.13259 0.85891 0.98220 0.91205 1.03134 1.27723 1.04539 0.21565 0.36635 0.34292 1.13260 0.85891 0.98273 0.91007 1.05782 1.30216 0.99110 0.27245 0.38639 0.27467 1.13229 0.85945 0.94792 0.88298 1.21809 1.24656 1.00401 0.43423 0.49003 0.22313 1.13244 0.85920 0.97010 0.85276 1.08087 1.04425 1.28739 0.22046 0.33360 0.43611 1.15949 0.83052 0.89954 0.56263 0.97174 1.02943 0.98595 0.06813 0.19554 0.26506 1.15948 0.83054 0.89904 0.56403 1.00802 0.99607 0.98267 0.20809 0.12893 0.19852 1.17432 0.81379 0.75737 0.42314 0.90625 0.92784 0.79625 -0.09021 -0.39854 0.19024 1.17440 0.81376 0.76369 0.39693 0.92473 0.91440 0.74286 -0.09671 -0.04605 0.15641 1.17431 0.81379 0.75686 0.41767 0.94536 0.78310 0.86828 -0.15987 -0.02465 0.19300 1.17432 0.81378 0.75725 0.42680 0.84984 0.89067 0.85401 -0.01825 -0.18059 0.20549 1.17436 0.81377 0.75314 0.63137 0.93321 0.95030 0.73799 0.18081 0.17979 0.19730 1.17439 0.81383 0.75764 0.62209 0.89877 0.98718 0.71923 0.21037 0.20354 0.17314 1.17450 0.81362 0.78953 0.37927 0.94057 0.86614 0.70920 0.09803 0.10158 0.17177 1.17431 0.81372 0.75588 0.42395 0.87800 0.81703 0.92825 -0.01687 0.10824 -0.14262 1.17410 0.81426 0.71977 0.74162 0.88423 0.94982 0.92894 0.17112 0.20367 0.22079 1.17428 0.81380 0.75142 0.46408 0.89996 0.84555 0.89186 -0.03250 0.14044 -0.01650 1.17435 0.81401 0.75356 0.53562 0.87905 0.81322 0.94001 0.09878 0.17993 0.17210 1.17438 0.81393 0.75524 0.57233 0.86697 0.78656 0.96207 0.11550 0.15930 0.12047 1.17441 0.81408 0.75928 0.52661 0.87140 0.79547 0.94363 0.07217 0.17928 0.09119 1.17438 0.81410 0.75579 0.53517 0.89517 0.81165 0.91593 0.16877 0.19920 -0.05259 1.17453 0.81370 0.80568 0.21326 0.83982 0.77811 0.86910 0.11121 0.16579 0.12684 0.50037 0.19551 0.49689 0.19016 0.50120 0.24653 0.50354 0.21768 0.49854 0.23778 0.51520 0.21980 0.50933 0.20422 0.51586 0.23779 0.51593 0.23918 0.46594 0.14069 4.6986 2.0916 0.2625 5.1498 -130.3831 -163.4319 -123.0704 -0.0284 4.9125 -4.0625 8.5787 -24.4701 15.8914 -0.0284 4.9125 -4.0625 128.2260 -48.1655 37.6835 46.8402 71.2787 -29.2780 44.8935 -3.3549 28.6603 -25.1579 -6521.3309 -2744.5693 -919.9494 6.8635 220.1225 63.6688 157.4231 225.9933 82.0905 -1641.5981 -1217.5242 -578.6688 25.8376 79.6951 -23.1703 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 0 320.1696999999998 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.270562 0.000000 4.914496 7.012684 0.000000 7.167093 2.279169 6.510426 0.000000 6.270827 6.527185 2.280503 5.320272 0.000000 5.299781 5.887758 8.123687 6.426943 7.977508 0.000000 3.486016 5.589232 5.915280 5.904539 6.051185 2.319121 0.000000 6.100213 1.291612 6.093795 1.289627 5.351149 5.820244 5.200323 0.000000 5.101476 6.105165 1.289162 5.349187 1.289987 7.479255 5.414407 5.068070 0.000000 2.404243 4.145381 4.170292 4.773229 4.755534 4.651194 2.876891 3.760023 3.763322 0.000000 5.140498 3.632733 3.618271 2.914723 2.916983 6.318171 4.790591 2.538660 2.536346 2.907316 0.000000 4.828596 2.377871 4.730731 2.392605 4.288544 5.433695 4.266864 1.489831 3.784244 2.440265 1.425792 0.000000 4.240995 4.736314 2.377816 4.296897 2.390372 6.319634 4.390995 3.786636 1.491580 2.437822 1.428302 2.388967 0.000000 3.669704 2.754401 4.971345 3.563080 5.046357 4.554602 3.352133 2.447457 4.276717 1.408644 2.502444 1.410351 2.787927 0.000000 2.844184 4.961422 2.776134 5.062641 3.547406 5.608825 3.525747 4.277012 2.448536 1.412347 2.501835 2.790208 1.404880 2.426825 0.000000 1.262936 5.118755 5.084867 6.094171 6.028570 4.397461 2.750245 5.001875 4.954787 1.505760 4.412154 3.840160 3.805627 2.556293 2.510968 0.000000 2.408786 5.050326 6.560945 6.392540 7.312180 3.724288 2.925609 5.248638 6.319215 2.610518 5.352238 4.433312 5.044064 3.025284 3.884060 1.516129 0.000000 6.614064 4.211247 4.170953 2.811322 2.824940 7.540785 6.146975 3.026388 3.014336 4.418894 1.513719 2.586475 2.585651 3.895965 3.891567 5.922610 6.835322 0.000000 3.546987 5.144618 7.345321 6.346411 7.754616 2.405961 2.440555 5.342787 6.928329 3.350803 5.769044 4.747573 5.628487 3.452123 4.613885 2.601645 1.427591 7.192021 0.000000 3.017195 5.525775 7.407607 7.207535 8.357525 4.854374 4.331224 5.975833 7.284075 3.620418 6.277575 5.298350 6.014493 3.921041 4.862009 2.498027 1.415463 7.719721 2.449234 0.000000 4.752813 5.666018 8.734319 7.097267 9.097027 2.758105 3.691780 6.110659 8.294769 4.663431 6.948982 5.789173 6.950313 4.546945 5.983207 3.885441 2.464973 8.312497 1.418563 2.822827 0.000000 4.371010 6.008560 8.781567 7.869469 9.609287 5.034134 5.136504 6.664623 8.588039 4.856177 7.369933 6.242379 7.260384 4.906940 6.171557 3.814658 2.457972 8.765899 2.828881 1.412607 2.442233 0.000000 5.088764 6.067139 9.372484 7.813555 9.938757 4.167347 4.882439 6.720144 9.034722 5.282542 7.662766 6.453251 7.666100 5.167575 6.646613 4.359397 2.845404 9.029576 2.453753 2.449486 1.409403 1.413971 0.000000 3.914798 5.376846 6.957685 6.045254 7.083135 1.397711 1.257085 5.260124 6.425657 3.375599 5.421698 4.592215 5.244474 3.530571 4.369264 3.011804 2.517115 6.779484 1.487311 3.806591 2.522327 4.313464 3.814968 0.000000 4.031769 2.403552 6.042292 3.791651 6.115338 4.209518 3.548361 2.595683 5.370159 2.187970 3.470098 2.159516 3.880745 1.093575 3.431766 2.809640 2.693358 4.744427 2.943708 3.422824 3.788020 4.166304 4.317886 3.327181 0.000000 2.533905 6.025765 2.475420 6.138300 3.806627 6.055242 3.814151 5.370732 2.630781 2.172923 3.483141 3.883966 2.174609 3.420104 1.093875 2.702917 4.200565 4.758076 5.019134 5.122758 6.412745 6.489958 7.042034 4.765827 4.343580 0.000000 7.168546 3.728286 5.095129 2.347904 3.894846 7.921423 6.748565 2.680989 4.018456 4.906317 2.169369 2.748969 3.436136 4.128158 4.616445 6.385302 7.141246 1.100111 7.490304 7.900184 8.489178 8.845896 9.110345 7.218560 4.796906 5.556273 0.000000 6.885397 5.153685 3.661656 3.880598 2.362748 8.388302 6.796697 4.038104 2.653580 4.905826 2.170446 3.442714 2.740807 4.625713 4.115995 6.370441 7.439732 1.099938 7.931184 8.280930 9.116612 9.415526 9.791253 7.535431 5.553345 4.804567 1.798205 0.000000 7.176885 4.665025 4.658951 2.832758 2.854525 7.471701 6.199079 3.394535 3.404476 4.955812 2.164067 3.120153 3.133411 4.417573 4.426027 6.446781 7.307884 1.104096 7.477840 8.315190 8.585029 9.315782 9.433970 6.867327 5.225955 5.258558 1.771265 1.772083 0.000000 2.847525 5.863395 7.130857 7.551108 8.316696 5.832700 4.999796 6.286148 7.159794 3.750216 6.351512 5.509124 5.983139 4.204042 4.818542 2.660060 2.168728 7.766854 3.438388 1.094601 3.917313 2.180295 3.442893 4.680346 3.880876 4.972953 7.945024 8.206370 8.472674 0.000000 5.650126 6.096796 9.414373 7.359499 9.583317 2.368089 3.968991 6.508907 8.888003 5.412356 7.481701 6.318828 7.561101 5.197169 6.681958 4.764419 3.446772 8.778069 2.167118 3.915574 1.093140 3.439757 2.182814 2.717060 4.438594 7.138805 8.953021 9.643037 8.928700 5.009900 0.000000 5.086099 6.647987 9.503243 8.641465 10.443570 6.101112 6.210395 7.410288 9.379653 5.713382 8.170812 7.046010 8.070274 5.752646 6.989461 4.672010 3.445599 9.533131 3.923852 2.174092 3.436063 1.095008 2.180645 5.407962 5.004418 7.273953 9.547709 10.145028 10.151632 2.507145 4.349451 0.000000 6.160004 6.740269 10.458507 8.549048 10.977387 4.798762 5.833839 7.497341 10.097673 6.349962 8.635473 7.374859 8.711202 6.144035 7.724839 5.453796 3.940044 9.959937 3.444880 3.442317 2.174200 2.180888 1.094646 4.693780 5.226660 8.135813 9.978787 10.757858 10.342553 4.349220 2.518396 2.515679 0.000000 5.727870 6.310366 8.057000 6.505048 7.733848 0.994778 2.387888 6.060340 7.365200 4.982250 6.358972 5.640295 6.332481 4.934776 5.737745 4.891422 4.467389 7.492629 3.262412 5.695925 3.746827 5.981723 5.155870 1.963824 4.762806 6.149108 7.955678 8.322293 7.291641 6.620954 3.323974 7.058381 5.783564 0.000000 0.3586231 0.1583528 0.1357575 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= 252 252 252 252 252 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 11502 LenP2D= 36779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.68D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1211.34343800677 -1210.42628936523 0.917148641548 -1205.23841207883 5.187877286393 -1211.50555153939 -6.267139460554 -1211.92569791218 -0.420146372793 -1211.88582536312 0.039872549057 -1211.92996801499 -0.044142651863 -1212.00028677635 -0.070318761363 -1212.00050304026 -0.000216263908 -1212.00087458209 -0.000371541829 -1212.00111445695 -0.000239874865 -1212.00113152349 -0.000017066542 -1212.00114029714 -0.000008773645 -1212.00114578769 -0.000005490555 -1212.00114738087 -0.000001593182 -1212.00123477340 -0.000087392529 -1212.00123508693 -0.000000313524 -1212.00123505459 0.000000032340 -1212.00123519689 -0.000000142300 -1212.00123526323 -0.000000066345 -1212.00123526678 -0.000000003548 -1212.00123526707 -0.000000000286 -1212.00123526705 0.000000000019 -1212.00123526711 -0.000000000065 -1212.00123527 24 1.208486110109e+03 -6.869521323933e+03 2.432209980203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84855755e+00 8.22904553e-01 1.03257506e-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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001151321 -0.075005497 -0.026951076 0.080299886 0.042867047 -0.030772440 0.003982153 -0.090366566 -0.038276492 -0.079128670 0.050275288 0.026427656 -0.067895473 0.029820703 0.064991358 0.021159778 0.004085979 0.021570591 -0.063898187 -0.028892809 -0.006233007 0.004666379 -0.067999128 0.001051884 0.050892797 0.044052984 -0.020403003 -0.001988399 -0.005498610 0.001654403 -0.000702619 0.002423969 0.001493651 0.006346208 -0.022015451 -0.000956686 0.020230094 0.005573260 -0.006564076 0.007739721 0.013892470 -0.002495759 -0.006577401 -0.013523213 -0.000239963 -0.001862659 0.066733221 0.025599143 -0.007526178 -0.004298504 -0.002389894 -0.035858832 0.012186906 0.008217283 -0.002089054 -0.001494546 0.006438204 -0.000268233 -0.000749742 -0.009335893 0.008907850 0.003640373 0.009519067 0.003547882 0.004016782 -0.011592807 0.009699309 0.005815679 0.003890939 0.043873211 0.020533321 -0.000360170 -0.005549749 -0.002607059 0.001722410 -0.000476844 0.007316133 -0.000029872 0.003499699 -0.000974231 0.001123414 0.008019591 -0.000477286 -0.002649145 0.000731557 -0.001624791 -0.002729598 -0.001485342 -0.000707738 -0.001655319 -0.001514618 -0.001033287 -0.001393616 0.000842503 0.000897572 -0.001854892 0.002014170 0.001364573 0.000154304 -0.000781850 0.001772198 -0.006970598 0.090366566 0.026456654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.04378239618 -1212.04382957419 -0.000047178004 -1212.04386363523 -0.000034061044 -1212.04381604108 0.000047594152 -1212.04386187605 -0.000045834968 -1212.04386568543 -0.000003809385 -1212.04386564656 0.000000038875 -1212.04386572032 -0.000000073767 -1212.04386573426 -0.000000013940 -1212.04386573528 -0.000000001014 -1212.04386573533 -0.000000000052 -1212.04386573535 -0.000000000020 -1212.04386574 12 1.206731856951e+03 -6.811590577653e+03 2.404398532947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837310 -18.823240 -18.821904 -18.820464 -18.819694 -18.794294 -18.786410 -14.232978 -14.229944 -10.066745 -10.026003 -10.005790 -10.004275 -9.994524 -9.968336 -9.967244 -9.965768 -9.963993 -9.962119 -9.948667 -9.947662 -9.947298 -9.945558 -9.920474 -1.132215 -1.129769 -1.044446 -0.983180 -0.976482 -0.974291 -0.963238 -0.858510 -0.824449 -0.786435 -0.772387 -0.736942 -0.727608 -0.707438 -0.666784 -0.658843 -0.639302 -0.613641 -0.586863 -0.574486 -0.554702 -0.533525 -0.516525 -0.506493 -0.495538 -0.489035 -0.485982 -0.477608 -0.474628 -0.463646 -0.453427 -0.447211 -0.444710 -0.439436 -0.433810 -0.426071 -0.418004 -0.407745 -0.401943 -0.387448 -0.384455 -0.375336 -0.369007 -0.366703 -0.358949 -0.355519 -0.346285 -0.343588 -0.304267 -0.295808 -0.289640 -0.285475 -0.280313 -0.277167 -0.270694 -0.270094 -0.268706 -0.260759 -0.256243 -0.251074 -0.233848 -0.158229 -0.154109 -0.132110 -0.116594 -0.080512 -0.075497 -0.040398 -0.028267 0.016165 0.021306 0.051387 0.059141 0.071396 0.074219 0.079976 0.097067 0.105484 0.111695 0.116547 0.121946 0.124974 0.128977 0.133008 0.139125 0.143403 0.150291 0.155605 0.163936 0.178849 0.181863 0.189961 0.195441 0.198751 0.204444 0.209504 0.224691 0.229589 0.235206 0.244472 0.250015 0.258968 0.260566 0.264947 0.267284 0.277692 0.288721 0.293400 0.297034 0.301376 0.312671 0.317229 0.318788 0.323334 0.329372 0.340028 0.343700 0.348711 0.350895 0.357052 0.366535 0.373463 0.375089 0.383627 0.388394 0.394359 0.404473 0.409175 0.415117 0.423529 0.439373 0.453422 0.458306 0.464887 0.467612 0.484748 0.488620 0.504017 0.509409 0.510623 0.528949 0.538895 0.543279 0.544814 0.557388 0.558697 0.574308 0.577885 0.586545 0.594705 0.599218 0.603606 0.608202 0.621852 0.635341 0.641814 0.659702 0.661887 0.678640 0.696894 0.704508 0.712745 0.724587 0.728152 0.741372 0.745874 0.777181 0.792807 0.796014 0.800083 0.815551 0.821760 0.836416 0.862134 0.868209 0.879364 0.886184 0.890109 0.898699 0.905985 0.935018 0.940814 0.966735 0.974942 1.001267 1.010148 1.018127 1.046628 1.060445 1.088884 1.096944 1.105522 1.121203 1.124797 1.138091 1.176336 1.185368 1.216677 1.276714 1.290512 1.299650 1.309024 1.359891 1.410979 1.450185 1.534361 1.546883 1.615373 1.658382 1.691559 1.708050 1.737978 22.216824 22.363593 22.459075 22.513207 22.539036 22.542736 22.547784 22.589625 22.615013 22.644045 22.661032 22.663331 22.669236 22.744703 22.749883 31.297059 31.331443 41.429073 41.432202 41.442940 41.507403 41.515817 41.526871 41.545565 29.115981 29.116561 29.116736 29.116564 29.116685 29.116603 29.116663 22.046927 22.046923 15.955703 15.954651 15.953442 15.953365 15.955111 15.951713 15.952766 15.953176 15.952352 15.952591 15.955518 15.953963 15.954452 15.955534 15.955086 2.496553 2.498950 2.506256 2.614755 2.820604 2.822681 2.847033 1.606957 1.535583 1.904419 1.689817 1.650651 1.643730 1.895017 1.893862 1.765615 1.728419 1.647073 1.573287 1.729619 2.295566 1.947851 1.682438 1.657870 1.861957 1.779305 1.881852 1.668444 1.956078 1.998627 2.096026 1.753320 1.906552 2.085623 1.460667 1.557806 1.386496 1.156678 1.802630 1.543174 1.402294 1.640098 1.924880 1.270900 1.247767 1.610321 1.641936 1.519085 2.280003 1.518723 2.472378 2.478119 2.151998 1.954138 1.919849 1.703050 1.388335 2.428097 2.381872 2.501134 2.362049 2.463764 2.570338 1.959693 1.864133 1.506053 1.910713 1.985114 1.930433 1.644844 2.988851 2.023489 3.204733 1.878465 1.587781 1.585645 1.551465 1.241141 1.479877 1.721925 1.993902 1.269601 1.439514 2.110850 2.060280 1.605012 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1.29404 0.96694 0.28793 0.40461 0.28390 1.13278 0.85880 0.99311 0.93589 1.05556 1.25779 0.96791 0.29963 0.40169 0.27612 1.13235 0.85938 0.95260 0.89206 1.22064 1.23593 0.99198 0.45430 0.47379 0.21559 1.13254 0.85911 0.97549 0.87101 1.04039 1.03627 1.29401 0.26531 0.31865 0.44785 1.15967 0.83048 0.89220 0.66108 0.95386 1.00070 0.95247 0.17561 0.18260 0.19047 1.15967 0.83049 0.89272 0.65831 0.98452 0.97264 0.95007 0.20495 0.17747 0.16604 1.17436 0.81382 0.75660 0.44856 0.90537 0.91633 0.78691 -0.11466 -0.35051 0.21355 1.17444 0.81376 0.76144 0.44514 0.92375 0.90163 0.73171 -0.07951 -0.04251 0.17559 1.17436 0.81383 0.75962 0.41420 0.94719 0.76949 0.86025 -0.18041 -0.05409 0.20327 1.17436 0.81382 0.75906 0.42782 0.83605 0.88021 0.85988 -0.05504 -0.19464 0.20590 1.17436 0.81378 0.75424 0.63006 0.93741 0.94552 0.73292 0.17266 0.16802 0.19721 1.17438 0.81385 0.75747 0.61756 0.90346 0.98629 0.71889 0.19374 0.20921 0.16551 1.17459 0.81364 0.78891 0.41529 0.92525 0.84007 0.70437 0.07692 0.08864 0.16606 1.17435 0.81375 0.75316 0.46167 0.87719 0.80044 0.92141 -0.03256 0.10606 -0.13100 1.17416 0.81429 0.72461 0.72878 0.85945 0.93963 0.94380 0.13690 0.19008 0.23294 1.17432 0.81383 0.75029 0.48385 0.89514 0.83793 0.88305 -0.02375 0.13883 -0.04788 1.17440 0.81399 0.75574 0.55544 0.87395 0.79882 0.93611 0.09279 0.19792 0.15996 1.17440 0.81396 0.75561 0.57528 0.87002 0.77456 0.95908 0.10565 0.18783 0.11174 1.17444 0.81411 0.75984 0.53541 0.87319 0.78025 0.94139 0.07645 0.16926 0.09517 1.17442 0.81412 0.75665 0.54540 0.89772 0.79770 0.90927 0.16396 0.20284 -0.04824 1.17461 0.81374 0.80301 0.26583 0.81024 0.76916 0.86654 0.13332 0.14326 0.12576 0.50500 0.19412 0.50013 0.17585 0.50660 0.25412 0.50705 0.25355 0.50060 0.22088 0.51240 0.21932 0.51015 0.20422 0.51378 0.24096 0.51380 0.24176 0.46957 0.13504 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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.180325 -0.188488 -0.176377 -0.179330 -0.179276 -0.428619 -0.240621 0.000881 0.003113 0.449652 0.194556 0.292283 0.292574 -0.526172 -0.540352 0.006243 0.255531 -0.744643 0.094372 -0.359126 -0.328145 -0.219507 -0.213838 0.094533 0.300878 0.324021 0.239285 0.239394 0.278512 0.268283 0.285624 0.245258 0.244438 0.395386 0.00000 2.02541441e+00 9.44975258e-01 -4.09009895e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1481 2.4019 -0.1040 5.6818 -127.0455 -166.1784 -125.0260 -1.8174 1.9319 -5.3755 12.3711 -26.7617 14.3907 -1.8174 1.9319 -5.3755 156.5417 -50.7988 29.4636 36.0066 83.9907 -38.6692 52.1463 -2.9031 8.9416 -2.0968 -6743.3998 -2641.4163 -945.1297 -177.3946 163.8367 -20.5428 -176.6894 233.4605 -120.3563 -1695.3202 -1258.4479 -633.7407 -90.1101 101.8414 -24.6113 0 -1212.0438657 8.367E-9 3.495E-5 9.1975984,-19.8967013,10.6991029,-1.3511553,1.43631,-3.9965821 C01 [X(C15H10N2O7)] 2.0254144 0.9449753 -0.040901 @ 0.000014646 -0.000104238 -0.000011024 -0.000013739 0.000007380 -0.000004893 0.000006130 0.000019693 0.000001246 -0.000005013 -0.000009854 -0.000003018 -0.000002404 -0.000029595 -0.000010935 0.000013255 -0.000009360 -0.000006930 0.000014309 0.000030041 -0.000000882 0.000021523 0.000041714 0.000007254 -0.000059737 -0.000040244 0.000027088 0.000087659 0.000075061 -0.000025033 -0.000019080 0.000075478 -0.000030550 0.000034400 -0.000070274 -0.000029578 0.000099537 0.000007916 -0.000014465 -0.000021002 -0.000025694 0.000026608 -0.000154415 -0.000037449 0.000021934 -0.000050769 0.000086270 0.000025656 0.000000596 -0.000011935 0.000099991 0.000018025 0.000004000 0.000005448 0.000036353 -0.000018925 -0.000052415 0.000005867 0.000011384 -0.000043185 -0.000009031 0.000020376 -0.000004682 -0.000013884 -0.000009056 0.000005563 -0.000002361 -0.000005097 0.000011247 -0.000042731 -0.000028013 0.000005000 0.000002564 0.000002693 -0.000018815 0.000052378 0.000003658 0.000000215 -0.000021195 -0.000000671 0.000012758 0.000003257 0.000029453 -0.000012775 0.000005793 -0.000001295 0.000002309 0.000003327 -0.000002808 0.000003197 0.000001666 -0.000004897 0.000003666 0.000001830 -0.000007091 0.000001516 -0.000001416 -0.000002626 0.000000186 -0.000006338 0.000004008 0.000008297 320.1696999999998 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292961 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H10N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1696999999998 0 1 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28187.inp" -scrdir="/scratch/" chk=000292961-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 000292961 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000054 0.094836 0.029488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.4162926671 260 616 260 85 85 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 34 34 34 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 0 320.1696999999998 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.270563 0.000000 4.914496 7.012685 0.000000 7.167093 2.279169 6.510426 0.000000 6.270827 6.527185 2.280503 5.320272 0.000000 5.299782 5.887758 8.123688 6.426943 7.977508 0.000000 3.486017 5.589232 5.915280 5.904540 6.051185 2.319121 0.000000 6.100213 1.291611 6.093795 1.289628 5.351149 5.820245 5.200322 0.000000 5.101476 6.105165 1.289162 5.349187 1.289987 7.479256 5.414407 5.068070 0.000000 2.404243 4.145381 4.170291 4.773229 4.755533 4.651195 2.876891 3.760023 3.763321 0.000000 5.140499 3.632733 3.618271 2.914722 2.916982 6.318171 4.790591 2.538660 2.536346 2.907317 0.000000 4.828596 2.377872 4.730731 2.392605 4.288543 5.433695 4.266863 1.489831 3.784243 2.440264 1.425792 0.000000 4.240995 4.736314 2.377816 4.296898 2.390372 6.319635 4.390995 3.786636 1.491580 2.437821 1.428302 2.388967 0.000000 3.669704 2.754402 4.971345 3.563081 5.046356 4.554603 3.352133 2.447458 4.276717 1.408644 2.502444 1.410350 2.787926 0.000000 2.844185 4.961422 2.776134 5.062641 3.547405 5.608826 3.525747 4.277012 2.448536 1.412347 2.501836 2.790208 1.404880 2.426824 0.000000 1.262936 5.118755 5.084867 6.094172 6.028570 4.397462 2.750245 5.001875 4.954786 1.505760 4.412154 3.840159 3.805627 2.556293 2.510968 0.000000 2.408787 5.050326 6.560945 6.392541 7.312180 3.724289 2.925610 5.248639 6.319215 2.610519 5.352239 4.433312 5.044064 3.025284 3.884060 1.516129 0.000000 6.614064 4.211247 4.170954 2.811322 2.824940 7.540785 6.146975 3.026388 3.014336 4.418894 1.513718 2.586475 2.585652 3.895965 3.891567 5.922610 6.835322 0.000000 3.546988 5.144617 7.345320 6.346411 7.754615 2.405961 2.440555 5.342786 6.928329 3.350803 5.769044 4.747573 5.628486 3.452122 4.613885 2.601645 1.427591 7.192021 0.000000 3.017195 5.525775 7.407607 7.207535 8.357524 4.854375 4.331224 5.975832 7.284075 3.620418 6.277575 5.298349 6.014493 3.921041 4.862009 2.498027 1.415462 7.719721 2.449234 0.000000 4.752813 5.666018 8.734320 7.097268 9.097028 2.758106 3.691780 6.110659 8.294769 4.663432 6.948982 5.789173 6.950313 4.546946 5.983207 3.885441 2.464973 8.312498 1.418564 2.822827 0.000000 4.371010 6.008560 8.781567 7.869469 9.609286 5.034134 5.136504 6.664622 8.588039 4.856178 7.369934 6.242379 7.260384 4.906940 6.171557 3.814658 2.457972 8.765899 2.828880 1.412607 2.442232 0.000000 5.088765 6.067139 9.372484 7.813555 9.938757 4.167347 4.882439 6.720143 9.034722 5.282542 7.662766 6.453251 7.666100 5.167575 6.646613 4.359397 2.845404 9.029576 2.453753 2.449486 1.409403 1.413971 0.000000 3.914799 5.376845 6.957685 6.045254 7.083135 1.397712 1.257085 5.260124 6.425657 3.375599 5.421698 4.592214 5.244473 3.530570 4.369264 3.011803 2.517115 6.779484 1.487311 3.806590 2.522328 4.313464 3.814968 0.000000 4.031769 2.403552 6.042293 3.791652 6.115338 4.209518 3.548360 2.595683 5.370159 2.187970 3.470099 2.159516 3.880745 1.093576 3.431766 2.809639 2.693358 4.744428 2.943707 3.422823 3.788020 4.166304 4.317886 3.327181 0.000000 2.533905 6.025765 2.475420 6.138300 3.806627 6.055243 3.814152 5.370733 2.630780 2.172922 3.483141 3.883965 2.174608 3.420104 1.093875 2.702917 4.200565 4.758076 5.019134 5.122758 6.412746 6.489958 7.042034 4.765827 4.343580 0.000000 7.168547 3.728287 5.095129 2.347904 3.894845 7.921424 6.748565 2.680990 4.018455 4.906317 2.169369 2.748969 3.436137 4.128159 4.616445 6.385302 7.141246 1.100110 7.490303 7.900185 8.489179 8.845896 9.110346 7.218560 4.796906 5.556273 0.000000 6.885398 5.153685 3.661657 3.880597 2.362747 8.388302 6.796697 4.038104 2.653580 4.905826 2.170446 3.442714 2.740808 4.625713 4.115995 6.370441 7.439733 1.099937 7.931184 8.280930 9.116612 9.415526 9.791253 7.535431 5.553345 4.804567 1.798205 0.000000 7.176885 4.665025 4.658951 2.832758 2.854525 7.471701 6.199079 3.394535 3.404476 4.955812 2.164066 3.120153 3.133412 4.417573 4.426028 6.446781 7.307885 1.104096 7.477840 8.315190 8.585030 9.315782 9.433970 6.867327 5.225955 5.258558 1.771264 1.772082 0.000000 2.847525 5.863395 7.130857 7.551109 8.316695 5.832700 4.999796 6.286148 7.159794 3.750217 6.351512 5.509124 5.983139 4.204042 4.818542 2.660060 2.168727 7.766854 3.438388 1.094601 3.917312 2.180294 3.442892 4.680346 3.880875 4.972953 7.945025 8.206370 8.472674 0.000000 5.650127 6.096796 9.414373 7.359499 9.583317 2.368089 3.968991 6.508907 8.888003 5.412357 7.481701 6.318828 7.561101 5.197169 6.681958 4.764419 3.446772 8.778069 2.167118 3.915574 1.093141 3.439756 2.182814 2.717061 4.438593 7.138806 8.953022 9.643037 8.928700 5.009900 0.000000 5.086099 6.647987 9.503244 8.641465 10.443571 6.101113 6.210395 7.410288 9.379654 5.713383 8.170812 7.046010 8.070275 5.752646 6.989462 4.672010 3.445599 9.533131 3.923852 2.174092 3.436063 1.095009 2.180646 5.407962 5.004418 7.273953 9.547710 10.145028 10.151632 2.507145 4.349452 0.000000 6.160004 6.740268 10.458507 8.549047 10.977386 4.798762 5.833839 7.497341 10.097673 6.349962 8.635473 7.374858 8.711202 6.144035 7.724838 5.453797 3.940044 9.959936 3.444881 3.442316 2.174200 2.180887 1.094646 4.693780 5.226660 8.135813 9.978787 10.757858 10.342553 4.349219 2.518396 2.515678 0.000000 5.727871 6.310366 8.056999 6.505048 7.733847 0.994778 2.387888 6.060340 7.365200 4.982250 6.358972 5.640295 6.332481 4.934776 5.737745 4.891423 4.467390 7.492629 3.262413 5.695925 3.746828 5.981723 5.155870 1.963825 4.762806 6.149108 7.955679 8.322293 7.291641 6.620954 3.323974 7.058382 5.783565 0.000000 C15H10N2O7 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 0 320.1696999999998 AuxInfo=1/0/N:18,22,23,20,21,14,15,11,10,17,19,12,13,16,24,8,9,1,6,7,2,4,3,5/E:(6,7)(12,13)(16,17)(21,22,23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:34O1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;;;s8s11;s9s11;s10s12;s10s13;s1s10;s16;s11;s17;s17;s19;s20;s21s22;s6s7s19;s14;s15;s18;s18;s18;s20;s21;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586230 0.1583528 0.1357575 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= 13530 NPrTT= 71410 LenC2= 11502 LenP2D= 36779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.68D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1211.33814876452 -1211.30777068498 0.030378079541 -1205.98930828204 5.318462402938 -1211.23699283005 -5.247684548004 -1210.87179210556 0.365200724489 -1212.01291351018 -1.141121404617 -1212.02458739327 -0.011673883092 -1212.03633686364 -0.011749470372 -1212.04111615563 -0.004779291984 -1212.04318141900 -0.002065263378 -1212.04360129513 -0.000419876128 -1212.04370844991 -0.000107154782 -1212.04374928872 -0.000040838804 -1212.04378840405 -0.000039115335 -1212.04381919477 -0.000030790719 -1212.04382362505 -0.000004430279 -1212.04383208046 -0.000008455408 -1212.04383228331 -0.000000202855 -1212.04383195558 0.000000327738 -1212.04383229939 -0.000000343811 -1212.04383242204 -0.000000122654 -1212.04383242542 -0.000000003382 -1212.04383242557 -0.000000000143 -1212.04383242563 -0.000000000060 -1212.04383242564 -0.000000000015 -1212.04383243 25 1.206732087389e+03 -6.811590988707e+03 2.404398776225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539414. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.90D+02 7.80D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.92D+02 9.16D+00. 102 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.78D+00 1.35D-01. 102 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.11D-03 4.33D-03. 96 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 8.53D-07 5.79D-05. 26 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 9.03D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.73D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 533 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.177 18.464 200.568 -32.104 15.107 159.887 539.945 41.229 488.937 -126.968 75.485 355.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3562.300S 2018-04-24T12:35:31.000+02:00 -18.83732 -18.82324 -18.82190 -18.82046 -18.81969 -18.79430 -18.78640 -14.23297 -14.22994 -10.06675 -10.02600 -10.00579 -10.00427 -9.99453 -9.96834 -9.96724 -9.96576 -9.96399 -9.96211 -9.94866 -9.94765 -9.94729 -9.94554 -9.92047 -1.13221 -1.12977 -1.04445 -0.98318 -0.97648 -0.97429 -0.96324 -0.85851 -0.82444 -0.78644 -0.77239 -0.73694 -0.72761 -0.70744 -0.66678 -0.65884 -0.63930 -0.61364 -0.58686 -0.57448 -0.55470 -0.53352 -0.51652 -0.50649 -0.49554 -0.48903 -0.48598 -0.47761 -0.47463 -0.46364 -0.45343 -0.44721 -0.44471 -0.43944 -0.43381 -0.42607 -0.41800 -0.40774 -0.40194 -0.38745 -0.38445 -0.37534 -0.36901 -0.36670 -0.35894 -0.35552 -0.34628 -0.34359 -0.30427 -0.29581 -0.28964 -0.28547 -0.28031 -0.27717 -0.27069 -0.27009 -0.26870 -0.26076 -0.25624 -0.25107 -0.23385 -0.15823 -0.15411 -0.13211 -0.11659 -0.08051 -0.07550 -0.04040 -0.02826 0.01616 0.02130 0.05139 0.05914 0.07140 0.07424 0.07998 0.09706 0.10549 0.11170 0.11656 0.12195 0.12498 0.12898 0.13301 0.13914 0.14341 0.15031 0.15561 0.16395 0.17889 0.18187 0.18997 0.19546 0.19876 0.20447 0.20954 0.22469 0.22960 0.23521 0.24450 0.25003 0.25897 0.26064 0.26496 0.26727 0.27768 0.28872 0.29342 0.29704 0.30137 0.31271 0.31722 0.31880 0.32334 0.32939 0.34005 0.34370 0.34872 0.35091 0.35706 0.36652 0.37353 0.37509 0.38363 0.38840 0.39437 0.40454 0.40921 0.41515 0.42351 0.43939 0.45345 0.45830 0.46489 0.46760 0.48474 0.48861 0.50404 0.50938 0.51065 0.52897 0.53889 0.54329 0.54481 0.55738 0.55871 0.57432 0.57788 0.58656 0.59471 0.59922 0.60361 0.60821 0.62186 0.63536 0.64183 0.65971 0.66188 0.67864 0.69690 0.70454 0.71275 0.72460 0.72816 0.74138 0.74588 0.77718 0.79281 0.79602 0.80010 0.81555 0.82177 0.83643 0.86215 0.86822 0.87936 0.88621 0.89012 0.89870 0.90599 0.93504 0.94083 0.96676 0.97496 1.00125 1.01015 1.01813 1.04662 1.06046 1.08886 1.09702 1.10555 1.12122 1.12479 1.13811 1.17631 1.18536 1.21666 1.27667 1.29052 1.29966 1.30904 1.35993 1.41101 1.45017 1.53437 1.54688 1.61536 1.65838 1.69157 1.70806 1.73797 22.21683 22.36360 22.45908 22.51321 22.53904 22.54274 22.54779 22.58963 22.61501 22.64405 22.66104 22.66333 22.66924 22.74471 22.74988 31.29706 31.33144 41.42907 41.43221 41.44293 41.50741 41.51582 41.52687 41.54557 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 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.180334 -0.188486 -0.176388 -0.179338 -0.179290 -0.428630 -0.240593 0.000932 0.003114 0.449549 0.194796 0.292250 0.292464 -0.526202 -0.540447 0.006209 0.255717 -0.744561 0.094286 -0.359213 -0.328068 -0.219508 -0.213912 0.094493 0.300906 0.324072 0.239270 0.239369 0.278501 0.268314 0.285620 0.245241 0.244464 0.395405 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 17 18 19 20 21 22 23 24 O O O O O O O N N C C C C C C C C C C C C C C C -0.180334 -0.188486 -0.176388 -0.179338 -0.179290 -0.033225 -0.240593 0.000932 0.003114 0.449549 0.194796 0.292250 0.292464 -0.225296 -0.216375 0.006209 0.255717 0.012579 0.094286 -0.090899 -0.042448 0.025733 0.030552 0.094493 0.00000 2.04912656e+00 8.89778431e-01 -8.39081591e-02 2.76176713e+02 1.84643568e+01 2.00567657e+02 -3.21044362e+01 1.51069572e+01 1.59887190e+02 -8.6212 -5.8290 -4.8849 0.0004 0.0007 0.0007 14.9133 20.4250 42.9373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7482 20.4092 42.9351 45.2357 50.9961 73.2156 90.4359 102.0332 113.9439 142.8463 145.6905 159.2731 179.4917 185.2773 225.9161 238.1430 288.2843 306.6643 314.4931 327.4121 364.2390 370.5235 384.4523 413.2822 439.0957 447.2498 460.2090 488.6185 534.3748 568.0268 594.3042 600.1016 609.6398 634.1171 650.9749 680.0083 686.5458 698.5270 718.3370 722.9147 734.5911 747.1489 767.1774 783.8194 792.9959 834.6355 855.0069 901.4395 939.5441 966.0566 976.1777 981.4343 1009.2594 1012.4946 1023.1786 1034.4425 1044.2546 1085.0277 1104.7037 1163.1242 1168.2490 1181.4536 1201.1144 1208.4243 1218.1706 1221.9917 1261.5492 1286.2582 1329.5610 1352.1362 1369.6706 1373.6628 1380.5698 1400.7181 1409.5005 1428.7785 1450.4586 1470.2674 1472.9357 1477.2353 1549.4710 1572.9255 1581.5944 1599.7899 1613.5127 1624.9228 3014.9665 3099.2913 3129.8931 3142.5603 3155.7194 3168.9181 3171.0176 3177.0129 3183.3131 3530.6699 9.1624 6.9940 7.1446 10.8937 10.5459 12.9151 6.8535 7.2433 5.5212 6.6658 4.7763 1.3022 5.5283 8.2609 6.0172 6.3590 6.0049 5.7906 11.6688 8.1537 8.3793 3.3421 6.5122 3.2805 6.0475 6.1478 4.7069 6.6174 5.2214 5.1751 1.8208 2.2321 5.3545 5.6653 6.3494 10.2819 3.8900 6.7140 3.0772 7.7170 4.6491 8.3268 6.2579 3.0731 1.8719 6.6236 7.6102 1.4438 1.5951 1.4907 2.2697 2.3538 1.3796 4.8947 1.5179 1.5635 2.2531 2.5313 2.0528 1.8862 2.6986 1.0742 3.7885 4.2481 3.3191 2.7454 2.5582 1.9898 2.7158 3.8177 7.0523 8.9025 10.4544 1.1738 5.8933 2.1989 1.1533 1.7802 1.6676 2.9334 8.1856 7.2859 9.0468 6.3339 7.7801 8.6101 1.0388 1.0942 1.1014 1.0866 1.0913 1.0965 1.0918 1.0928 1.0982 1.0644 0.0012 0.0017 0.0078 0.0131 0.0162 0.0408 0.0330 0.0444 0.0422 0.0801 0.0597 0.0195 0.1049 0.1671 0.1809 0.2125 0.2940 0.3208 0.6800 0.5150 0.6550 0.2703 0.5671 0.3301 0.6870 0.7246 0.5874 0.9308 0.8785 0.9838 0.3789 0.4736 1.1725 1.3422 1.5853 2.8013 1.0803 1.9302 0.9356 2.3762 1.4781 2.7387 2.1700 1.1124 0.6935 2.7186 3.2778 0.6913 0.8296 0.8197 1.2743 1.3358 0.8280 2.9564 0.9362 0.9857 1.4476 1.7558 1.4760 1.5035 2.1700 0.8834 3.2202 3.6550 2.9019 2.4154 2.3988 1.9396 2.8286 4.1123 7.7950 9.8974 11.7399 1.3569 6.8982 2.6447 1.4296 2.2673 2.1316 3.7716 11.5789 10.6206 13.3332 9.5510 11.9339 13.3944 5.5637 6.1924 6.3569 6.3226 6.4030 6.4875 6.4683 6.4985 6.5567 7.8174 0.6112 0.0554 1.7078 0.3326 0.5559 1.0675 4.4539 2.1849 1.3357 5.4954 3.6938 1.0451 0.2939 4.0701 2.6917 1.6785 5.8853 1.0938 0.4061 5.7532 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