Gaussian 09 GINC-KIMIK2161 CBGUSER 000153933 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16585.inp" -scrdir="/scratch/" chk=000153933.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 10 11 32 11 8 23 24 6 10 25 12 26 8 9 18 19 11 20 10 21 22 13 14 15 27 16 28 17 29 17 30 31 1.2292 1.357 0.9809 1.2256 1.4626 1.0195 1.0194 1.3645 1.3804 1.0143 1.4003 1.0119 1.5324 1.5299 1.0977 1.0982 1.5153 1.0958 1.5141 1.0957 1.0958 1.4 1.3999 1.395 1.0873 1.3949 1.0866 1.3949 1.086 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 23 6 6 10 5 5 12 8 8 8 9 9 18 4 4 4 7 7 11 7 7 7 10 10 21 1 1 5 2 2 3 6 6 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 32 23 24 24 10 25 25 12 26 26 9 18 19 18 19 19 7 11 20 11 20 20 10 21 22 21 22 22 5 9 9 3 8 8 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 111.9027 109.6145 109.5789 106.1467 118.2857 116.6239 125.0774 119.3955 117.5305 120.4239 112.3026 109.5517 109.273 109.4012 109.7963 106.3381 110.529 107.8644 108.6203 111.675 110.0945 107.9557 110.832 111.2403 110.9266 107.5837 107.868 108.2482 125.8119 121.6769 112.5099 122.8286 113.8315 123.3085 120.3552 120.3631 119.2816 120.3627 120.4249 119.2124 120.3553 122.0586 117.5852 119.995 120.0082 119.9968 120.0055 120.0322 119.9622 119.9997 119.9984 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 23 23 23 24 24 24 10 10 25 25 6 6 25 25 5 5 26 26 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 4 4 7 7 20 20 7 7 21 21 22 22 6 6 14 14 6 6 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 8 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 8 7 11 20 7 11 20 12 26 12 26 1 9 1 9 13 14 13 14 4 11 20 4 11 20 4 11 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 1 5 1 5 1 5 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -0.8362 -178.8581 174.0592 -63.5931 53.1752 57.9491 -179.7032 -62.9349 -104.1925 94.1676 77.0509 -84.5889 0.0021 -179.5918 178.6438 -0.9501 -165.3575 14.5972 -4.258 175.6967 59.2863 -60.8009 179.289 -178.9323 60.9804 -58.9296 -62.8017 177.111 57.201 -178.6621 -59.0134 61.538 59.4708 179.1195 -60.3291 -56.8719 62.7768 -176.6718 174.854 -3.1571 -63.5062 118.4827 57.6542 -120.3569 0.3871 -179.9999 -121.4295 58.1836 122.0005 -58.3864 179.9562 -0.0442 0.001 -179.9994 -179.9515 0.3852 0.0037 -179.6595 0.0021 179.9881 -179.9975 -0.0115 -0.0115 -179.9167 179.6665 -0.2387 -0.0099 179.9792 -179.9958 -0.0068 0.0145 -179.9745 179.9198 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7507 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00166 0.00337 0.00467 0.00574 0.00634 0.01211 0.01659 0.01839 0.01905 0.01988 0.02071 0.02107 0.02121 0.02129 0.02146 0.02156 0.02157 0.02157 0.02158 0.02265 0.03609 0.03700 0.03825 0.04267 0.04853 0.05054 0.05277 0.05535 0.06882 0.08256 0.09194 0.12254 0.12907 0.14370 0.14944 0.15768 0.15982 0.16000 0.16000 0.16009 0.16034 0.16181 0.16520 0.17874 0.18488 0.21768 0.21998 0.22002 0.22289 0.22658 0.22842 0.23464 0.24493 0.25004 0.25199 0.25451 0.26806 0.29448 0.29637 0.31372 0.31739 0.33941 0.34007 0.34022 0.34122 0.34252 0.35140 0.35233 0.35260 0.35278 0.35299 0.37647 0.42011 0.42033 0.43667 0.44446 0.45147 0.45675 0.45799 0.46186 0.46463 0.46709 0.47383 0.48429 0.49804 0.51969 0.56246 0.89972 0.94820 RFO step: Lambda=-4.50841712D-08. 1 2 0.00100092 0.00000082 0.00000054 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.39111 2.64228 1.88103 2.36494 2.76477 1.93247 1.92712 2.65089 2.64381 1.93299 2.69037 1.93698 2.94543 2.91152 2.08642 2.08948 2.88719 2.11283 2.88505 2.09837 2.09354 2.68664 2.68049 2.66258 2.07333 2.66843 2.06813 2.67554 2.07121 2.67131 2.07161 2.06906 1.90564 2.01335 2.02031 2.01690 2.12952 2.03264 2.10559 2.08925 1.97118 2.02655 1.95583 1.90889 1.88956 1.94232 1.88585 1.87891 1.95127 1.88727 1.98141 1.96015 1.85410 1.82722 1.94885 1.86306 1.94075 1.89405 1.93496 1.87875 2.11976 2.16655 1.99590 2.13142 1.95302 2.19837 2.06511 2.13032 2.08651 2.09507 2.09129 2.09683 2.09045 2.09025 2.10229 2.10623 2.08206 2.09489 2.11063 2.07971 2.09283 2.07747 2.10228 2.10342 0.02407 -3.08976 -2.53422 -0.36763 1.65170 1.31677 -2.79982 -0.78049 -1.68312 0.80128 1.64540 -2.15339 0.05457 -3.04159 3.00157 -0.09459 2.95942 -0.23606 0.49493 -2.70056 1.00458 -1.12058 -3.10834 -3.11619 1.04184 -0.94592 -1.07352 3.08450 1.09674 -2.80926 -0.74188 1.30263 1.33032 -2.88548 -0.84098 -0.72897 1.33841 -2.90027 -3.03384 0.13680 -0.87258 2.29806 1.13160 -1.98095 0.64385 -2.54457 -1.40494 1.68983 2.81839 -0.37003 3.09310 -0.04839 0.00401 -3.13747 -3.08736 0.07548 -0.00030 -3.12066 -0.00686 3.13537 3.13462 -0.00633 -0.00061 -3.13578 3.11960 -0.01558 0.00590 -3.13984 -3.13634 0.00111 -0.00215 -3.13960 3.13297 -0.00447 0.00003 0.00009 0.00000 -0.00007 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -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 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00001 -0.00012 -0.00006 -0.00021 -0.00027 -0.00016 0.00104 0.00098 0.00109 0.00087 -0.00043 0.00066 -0.00065 0.00008 0.00005 0.00030 0.00027 -0.00041 -0.00052 0.00092 0.00081 0.00009 0.00011 0.00008 0.00013 0.00015 0.00012 0.00008 0.00011 0.00007 0.00012 0.00017 0.00007 0.00011 0.00017 0.00006 0.00012 0.00018 0.00008 0.00000 0.00006 -0.00012 -0.00006 -0.00010 -0.00004 -0.00107 -0.00104 -0.00108 -0.00105 -0.00095 -0.00092 -0.00007 -0.00005 0.00004 0.00005 0.00008 0.00010 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 0.00016 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00007 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00009 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00013 -0.00004 -0.00006 -0.00007 -0.00012 -0.00003 0.00010 -0.00003 -0.00012 -0.00012 0.00000 0.00003 0.00003 -0.00008 0.00004 -0.00003 0.00004 -0.00011 -0.00013 0.00010 0.00008 0.00004 0.00000 0.00006 -0.00015 0.00009 -0.00003 0.00004 -0.00013 0.00003 0.00010 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00014 0.00006 -0.00023 -0.00016 -0.00027 0.00002 0.00009 -0.00001 -0.00052 -0.00095 -0.00026 -0.00068 -0.00003 -0.00006 -0.00032 -0.00035 -0.00005 -0.00004 0.00038 0.00039 0.00022 0.00027 0.00013 0.00014 0.00019 0.00005 0.00014 0.00019 0.00005 -0.00033 -0.00018 -0.00018 -0.00032 -0.00016 -0.00016 -0.00026 -0.00011 -0.00011 0.00009 0.00001 0.00012 0.00004 0.00028 0.00020 -0.00047 -0.00044 -0.00060 -0.00057 -0.00069 -0.00066 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00015 0.00001 -0.00004 0.00018 0.00007 0.00007 0.00014 -0.00006 -0.00002 0.00024 0.00007 0.00006 -0.00005 -0.00001 -0.00002 -0.00010 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00031 -0.00035 -0.00038 -0.00005 -0.00007 0.00011 -0.00027 -0.00038 -0.00042 0.00000 0.00001 0.00004 -0.00003 0.00005 -0.00006 -0.00008 -0.00006 -0.00008 0.00008 0.00008 0.00007 0.00005 0.00002 -0.00007 0.00013 -0.00007 -0.00007 -0.00013 0.00007 0.00006 -0.00002 -0.00004 0.00005 -0.00007 0.00001 0.00006 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00044 -0.00043 -0.00043 0.00107 0.00108 0.00108 0.00035 -0.00138 0.00040 -0.00133 0.00005 -0.00001 -0.00002 -0.00009 -0.00046 -0.00056 0.00130 0.00120 0.00030 0.00038 0.00021 0.00027 0.00035 0.00017 0.00022 0.00030 0.00012 -0.00022 -0.00001 -0.00011 -0.00020 0.00000 -0.00010 -0.00014 0.00007 -0.00003 0.00009 0.00007 0.00000 -0.00002 0.00018 0.00015 -0.00154 -0.00147 -0.00168 -0.00162 -0.00164 -0.00158 -0.00006 -0.00005 0.00004 0.00005 0.00008 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 2.39117 2.64244 1.88104 2.36491 2.76495 1.93255 1.92719 2.65102 2.64375 1.93297 2.69060 1.93704 2.94548 2.91147 2.08641 2.08946 2.88709 2.11279 2.88501 2.09837 2.09357 2.68662 2.68046 2.66258 2.07333 2.66844 2.06812 2.67554 2.07121 2.67131 2.07161 2.06906 1.90553 2.01304 2.01996 2.01651 2.12947 2.03256 2.10570 2.08898 1.97080 2.02612 1.95583 1.90890 1.88960 1.94229 1.88590 1.87885 1.95119 1.88720 1.98133 1.96024 1.85418 1.82730 1.94891 1.86308 1.94068 1.89418 1.93489 1.87869 2.11963 2.16662 1.99597 2.13140 1.95298 2.19842 2.06504 2.13033 2.08656 2.09504 2.09128 2.09686 2.09043 2.09021 2.10234 2.10621 2.08210 2.09487 2.11060 2.07975 2.09282 2.07751 2.10226 2.10341 0.02409 -3.08976 -2.53466 -0.36806 1.65128 1.31784 -2.79874 -0.77941 -1.68277 0.79990 1.64580 -2.15472 0.05462 -3.04160 3.00155 -0.09467 2.95896 -0.23663 0.49623 -2.69936 1.00488 -1.12020 -3.10813 -3.11592 1.04218 -0.94575 -1.07330 3.08480 1.09687 -2.80947 -0.74189 1.30252 1.33012 -2.88548 -0.84107 -0.72911 1.33848 -2.90030 -3.03374 0.13687 -0.87258 2.29804 1.13177 -1.98079 0.64231 -2.54605 -1.40662 1.68821 2.81675 -0.37161 3.09304 -0.04843 0.00404 -3.13743 -3.08727 0.07556 -0.00032 -3.12068 -0.00690 3.13535 3.13457 -0.00636 -0.00061 -3.13577 3.11960 -0.01557 0.00591 -3.13982 -3.13634 0.00111 -0.00215 -3.13960 3.13297 -0.00448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000013 0.003708 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.126929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 10 11 32 11 8 23 24 6 10 25 12 26 8 9 18 19 11 20 10 21 22 13 14 15 27 16 28 17 29 17 30 31 1.2653 1.3982 0.9954 1.2515 1.4631 1.0226 1.0198 1.4028 1.399 1.0229 1.4237 1.025 1.5587 1.5407 1.1041 1.1057 1.5278 1.1181 1.5267 1.1104 1.1079 1.4217 1.4185 1.409 1.0972 1.4121 1.0944 1.4158 1.096 1.4136 1.0962 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 23 6 6 10 5 5 12 8 8 8 9 9 18 4 4 4 7 7 11 7 7 7 10 10 21 1 1 5 2 2 3 6 6 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 32 23 24 24 10 25 25 12 26 26 9 18 19 18 19 19 7 11 20 11 20 20 10 21 22 21 22 22 5 9 9 3 8 8 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.1854 115.3566 115.7554 115.5596 122.0126 116.4614 120.6414 119.7051 112.9403 116.1126 112.0609 109.3711 108.264 111.2869 108.051 107.6538 111.7996 108.1323 113.5262 112.3085 106.2323 104.6922 111.661 106.7455 111.1968 108.5211 110.865 107.6447 121.4535 124.1341 114.3569 122.1213 111.8999 125.9573 118.3222 122.0584 119.548 120.0387 119.8219 120.1394 119.774 119.7623 120.4524 120.6781 119.2933 120.0286 120.9299 119.1588 119.9103 119.0302 120.452 120.5173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 23 23 23 24 24 24 10 10 25 25 6 6 25 25 5 5 26 26 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 4 4 7 7 20 20 7 7 21 21 22 22 6 6 14 14 6 6 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 8 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 8 7 11 20 7 11 20 12 26 12 26 1 9 1 9 13 14 13 14 4 11 20 4 11 20 4 11 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 1 5 1 5 1 5 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 1.3792 -177.0301 -145.2002 -21.0635 94.6355 75.4456 -160.4176 -44.7187 -96.4355 45.9101 94.2744 -123.38 3.1265 -174.2703 171.9773 -5.4196 169.5625 -13.5255 28.3572 -154.7308 57.5581 -64.2047 -178.0947 -178.5443 59.6929 -54.1971 -61.5084 176.7288 62.8388 -160.9586 -42.5066 74.6349 76.222 -165.326 -48.1845 -41.7668 76.6853 -166.1732 -173.8261 7.8382 -49.9952 131.6691 64.8357 -113.5 36.8897 -145.7932 -80.4972 96.8199 161.4818 -21.2011 177.2213 -2.7723 0.2296 -179.764 -176.8926 4.3244 -0.0173 -178.8004 -0.3931 179.6435 179.6005 -0.3629 -0.0348 -179.667 178.7397 -0.8925 0.3379 -179.8996 -179.699 0.0635 -0.1233 -179.8856 179.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126177 0.000000 5.809804 2.268669 0.000000 4.901227 3.637622 2.663328 0.000000 2.324257 5.672997 5.662617 5.211241 0.000000 2.753853 6.842264 7.002519 6.489817 1.364489 0.000000 2.730835 2.984312 3.471922 2.461590 3.742794 4.861724 0.000000 4.256422 2.408147 2.416152 1.462615 4.949080 6.187867 1.532390 0.000000 2.399668 3.623264 3.585488 2.965549 2.408004 3.681903 1.529885 2.543254 0.000000 1.229226 4.755921 5.046050 4.347569 1.380390 2.356352 2.506152 3.878956 1.514147 0.000000 4.988608 1.357013 1.225598 2.407288 5.285405 6.572993 2.521799 1.515271 3.030607 4.426170 0.000000 3.601380 7.272114 7.632999 7.514674 2.387129 1.400310 5.732541 7.046159 4.585040 3.318939 7.211759 0.000000 4.730852 8.650909 9.024507 8.839836 3.656002 2.429440 7.056345 8.406957 5.936543 4.605981 8.610242 1.399968 0.000000 3.861015 6.554808 7.092957 7.430005 2.794371 2.429478 5.582145 6.782561 4.500042 3.498503 6.684654 1.399901 2.415934 0.000000 5.798642 9.314505 9.823854 9.915432 4.802254 3.705279 8.053569 9.373866 6.968165 5.703744 9.422532 2.424888 1.394956 2.789830 0.000000 5.113753 7.408571 8.085520 8.682014 4.183672 3.705219 6.799113 7.949535 5.793321 4.853522 7.702719 2.424728 2.789634 1.394942 2.415927 0.000000 5.958848 8.762567 9.406040 9.845380 5.012931 4.200234 7.942065 9.172062 6.907548 5.805391 9.021102 2.799925 2.415988 2.416072 1.394856 1.394820 0.000000 2.668949 2.697997 3.883450 3.405911 4.024543 5.000251 1.097689 2.163097 2.158972 2.739621 2.772766 5.659457 6.966983 5.341147 7.836959 6.434805 7.605933 0.000000 2.633149 3.959875 4.383764 2.729495 4.016901 4.982501 1.098171 2.159883 2.164378 2.725263 3.463779 5.997306 7.229242 6.069556 8.321060 7.336029 8.367562 1.757583 0.000000 4.812442 2.647553 3.097788 2.088906 5.854508 7.021824 2.168605 1.095804 3.488978 4.670125 2.126169 7.868301 9.207891 7.594661 10.159733 8.724306 9.943957 2.492282 2.477279 0.000000 3.086800 4.297261 3.679930 2.642131 2.635699 3.929011 2.180771 2.802524 1.095725 2.120299 3.401233 5.003454 6.290729 5.108413 7.416717 6.444342 7.482302 3.079029 2.535654 3.801348 0.000000 3.093204 3.172953 3.097005 3.362743 2.641694 3.938833 2.176927 2.817565 1.095838 2.124077 2.711491 4.575227 5.969454 4.196242 6.848822 5.373990 6.597578 2.509157 3.079901 3.816378 1.775798 0.000000 5.893049 3.868614 2.641387 1.019487 6.179072 7.477806 3.348012 2.044432 3.922385 5.343482 2.630916 8.475510 9.812796 8.328569 10.863795 9.544392 10.743488 4.178710 3.628471 2.334102 3.595581 4.177908 0.000000 4.816583 4.421546 3.678197 1.019363 5.337852 6.519944 2.646142 2.043915 3.253033 4.417779 3.304721 7.657415 8.922117 7.737443 10.076943 9.044778 10.131389 3.644203 2.481936 2.394434 2.834547 3.913982 1.629868 0.000000 3.245478 5.747738 5.389522 5.164096 1.014292 2.032496 4.105798 5.073869 2.605846 2.131552 5.233977 2.845458 4.055731 3.106609 5.125532 4.412739 5.270896 4.513078 4.508868 6.076498 2.571294 2.587119 6.065933 5.399979 0.000000 3.208802 7.612968 7.648343 6.846503 2.040131 1.011889 5.375731 6.699897 4.242475 2.936516 7.236527 2.102347 2.642702 3.344922 4.029881 4.521493 4.792670 5.626604 5.319890 7.512530 4.296477 4.661610 7.842868 6.747042 2.589031 0.000000 5.025389 9.329439 9.599707 9.148416 4.009533 2.672021 7.456114 8.834240 6.346833 4.964915 9.184127 2.164254 1.087347 3.406549 2.146805 3.876907 3.396023 7.464259 7.488399 9.624706 6.573485 6.530110 10.139806 9.122762 4.426945 2.454790 0.000000 3.472985 5.491592 6.056805 6.557004 2.511780 2.699845 4.742610 5.845100 3.698536 2.963301 5.645117 2.180687 3.416335 1.086649 3.875771 2.128501 3.383885 4.482369 5.362461 6.664351 4.401279 3.251089 7.416532 6.949193 2.760831 3.706301 4.328188 0.000000 6.717090 10.393145 10.895048 10.922813 5.762738 4.580993 9.065747 10.410402 7.986456 6.681454 10.495748 3.408177 2.154234 3.875865 1.086035 3.400079 2.154022 8.856084 9.276962 11.187387 8.394788 7.907033 11.881635 11.044389 6.078738 4.734564 2.468801 4.961746 0.000000 5.641674 7.164798 7.958801 8.861247 4.830059 4.581418 7.003912 8.031148 6.093039 5.355581 7.601737 3.408393 3.875872 2.154645 3.400042 1.086239 2.153791 6.545344 7.657441 8.772276 6.819874 5.519728 9.658945 9.321282 4.986784 5.467948 4.963137 2.441891 4.296785 0.000000 6.961909 9.501107 10.218194 10.809469 6.073404 5.286220 8.888998 10.085568 7.892185 6.835315 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2.906055 2.115923 3.534683 4.542204 3.337223 7.902292 9.002193 8.101558 10.121157 9.337922 10.285940 3.870974 2.755061 2.467904 2.999834 4.285912 1.727889 0.000000 3.237370 5.247427 5.707307 5.456423 1.022895 2.071933 4.001336 5.094876 2.602765 2.112433 5.199300 3.018439 4.322029 3.245714 5.432398 4.628076 5.570349 4.200943 4.494674 6.021462 3.071496 2.278051 5.961125 6.012967 0.000000 2.687290 7.379271 7.843816 6.675327 2.034534 1.025004 5.209382 6.548086 4.100152 2.685464 7.195410 2.088555 2.623957 3.346381 4.016734 4.519561 4.799802 5.524612 5.089760 7.327239 4.384329 4.476479 7.392736 6.835909 2.789224 0.000000 4.612149 9.294415 10.071424 8.988603 4.046005 2.660426 7.246876 8.706558 6.304804 4.828128 9.333683 2.185512 1.097160 3.448183 2.177467 3.917958 3.447922 7.321806 7.062051 9.372369 6.749526 6.570376 9.753974 9.109699 4.681417 2.433880 0.000000 3.889417 5.714919 7.097665 6.969648 2.561969 2.730661 4.736832 6.111852 4.052187 3.283702 6.247464 2.179661 3.445651 1.094405 3.920824 2.181317 3.449895 4.303136 5.117435 6.689563 5.004524 3.763182 7.644682 7.449932 2.739006 3.681722 4.352287 0.000000 6.390752 10.536283 11.716038 10.845613 5.851507 4.608693 8.772617 10.308540 8.048261 6.625470 10.857585 3.441026 2.167419 3.922585 1.096039 3.434814 2.181520 8.564609 8.616145 10.830747 8.709996 8.189358 11.657325 10.994943 6.413240 4.720924 2.496155 5.016798 0.000000 5.904993 7.583301 9.296002 9.256543 4.947561 4.650590 6.864127 8.251721 6.449467 5.611989 8.368410 3.437321 3.917025 2.168910 3.434568 1.096250 2.178409 6.204807 7.129351 8.634175 7.450157 6.177864 9.973005 9.680975 5.169421 5.472054 5.014183 2.500952 4.345483 0.000000 6.925815 9.845430 11.411001 10.980745 6.208818 5.359992 8.639417 10.141684 8.127207 6.949850 10.476885 3.937981 3.446868 3.450639 2.185111 2.183790 1.094898 8.132352 8.666958 10.541213 9.013400 8.055193 11.772276 11.260192 6.616723 5.877270 4.352212 4.354786 2.519243 2.516234 0.000000 6.441440 0.995398 2.393896 4.382523 6.042533 7.388770 3.826436 3.289855 4.244898 5.557704 1.964852 7.879358 9.287505 7.235353 10.019499 8.168552 9.530577 3.504913 4.862738 3.543032 4.679705 3.633540 4.375272 5.274328 5.677681 8.022616 9.908401 6.163775 11.103677 7.956125 10.305392 0.000000 1.1124206 0.1612712 0.1502780 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7445 LenP2D= 24092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.608656628129 -816.459707975544 0.148948652585 -816.904964614323 -0.445256638778 -816.916233103849 -0.011268489526 -817.021709359651 -0.105476255802 -817.035156848609 -0.013447488958 -817.036717289252 -0.001560440643 -817.036890997393 -0.000173708141 -817.036913854990 -0.000022857596 -817.036805193033 0.000108661957 -817.036804876682 0.000000316351 -817.036805468896 -0.000000592214 -817.036805524258 -0.000000055362 -817.036805547453 -0.000000023195 -817.036805549586 -0.000000002133 -817.036805549683 -0.000000000097 -817.036805549699 -0.000000000016 -817.036805549718 -0.000000000019 -817.036805550 18 8.142315360382e+02 -4.215578158053e+03 1.431294616156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217464. IVT= 142214 IEndB= 142214 NGot= 2818572288 MDV= 2616415025 LenX= 2616415025 LenY= 2616374584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05477392e-01 2.10234438e-01 5.64930630e-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 8 8 8 7 7 7 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 0.018251846 0.016497894 -0.038583166 0.009678784 -0.005391608 -0.030761118 -0.009133361 -0.016858320 0.036313129 -0.004297592 0.009413840 0.005419588 0.004310421 0.009698477 -0.003824935 0.020777604 0.001219535 0.003251037 0.000875399 -0.002999448 -0.001647433 0.001391421 0.001187118 -0.000676156 -0.000051840 0.002086371 -0.000748808 -0.029688378 -0.016025072 0.026460355 -0.003280904 0.021285297 -0.004011404 -0.007032585 0.006710882 0.000539666 0.009284632 0.011039178 0.001022435 -0.010664567 -0.014462549 -0.000997598 0.004872825 0.004243182 -0.000404317 -0.000960406 -0.003720691 -0.000249110 0.012628490 -0.013255730 -0.002583009 0.000503054 -0.001726921 -0.003095839 0.000078032 0.004513463 -0.001464648 -0.001162961 -0.005921261 -0.016640261 -0.007221637 -0.000282796 0.006594978 -0.002746504 -0.006858049 0.005118387 -0.006270776 -0.005898452 0.011610425 0.005586773 0.011065001 -0.001703498 -0.010527848 -0.005576841 0.006860197 0.002952800 0.007557542 -0.000815078 0.000480619 0.007068737 0.001033199 -0.006232427 0.003069106 0.000201787 0.006070578 0.002417749 0.000062394 -0.002374560 -0.005806019 -0.000914427 0.004805692 -0.004499219 -0.000912646 -0.000902625 -0.009790396 0.005545872 0.038583166 0.010419712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.060668187562 -817.060683864118 -0.000015676556 -817.060683510109 0.000000354009 -817.060683956634 -0.000000446525 -817.060683979098 -0.000000022464 -817.060683983974 -0.000000004875 -817.060683984280 -0.000000000306 -817.060683984282 -0.000000000002 -817.060683984298 -0.000000000016 -817.060683984 9 8.131619736185e+02 -4.175790760174e+03 1.412022406788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217464. IVT= 142214 IEndB= 142214 NGot= 2818572288 MDV= 2616415025 LenX= 2616415025 LenY= 2616374584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.826403 -18.783318 -18.738467 -14.060684 -14.045846 -13.983217 -10.050707 -10.006195 -9.962314 -9.945669 -9.908952 -9.905326 -9.901464 -9.901086 -9.899429 -9.897232 -9.892983 -1.033205 -0.964439 -0.952934 -0.910619 -0.821259 -0.790502 -0.749329 -0.716294 -0.671240 -0.668906 -0.650183 -0.596811 -0.562321 -0.548677 -0.539983 -0.535206 -0.491719 -0.479616 -0.475862 -0.456446 -0.440559 -0.430865 -0.425494 -0.408002 -0.401440 -0.391941 -0.386854 -0.384420 -0.369244 -0.364177 -0.355580 -0.343997 -0.332462 -0.330552 -0.315915 -0.311742 -0.301430 -0.296973 -0.291548 -0.271868 -0.249010 -0.232759 -0.219806 -0.209991 -0.190056 -0.176912 -0.065580 -0.032638 -0.028079 -0.017075 0.022308 0.044436 0.064031 0.069415 0.100146 0.102854 0.110087 0.110740 0.113660 0.125713 0.133972 0.139166 0.146358 0.150682 0.156216 0.158802 0.164455 0.170107 0.173223 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85919 0.97435 0.85236 1.28601 1.02888 1.06271 0.43416 0.31328 0.30795 1.13236 0.85937 0.95425 0.88839 1.23453 0.99149 1.21979 0.47220 0.20679 0.45352 1.13254 0.85915 0.97722 0.85253 1.03200 1.30058 1.04170 0.31318 0.45988 0.27224 1.15919 0.83134 0.81791 0.77895 1.12144 0.92787 1.06036 0.43591 0.19003 0.32869 1.15918 0.83115 0.82459 0.72521 0.89378 1.13623 1.05770 0.13198 0.37220 0.26603 1.15917 0.83113 0.82186 0.76713 0.85776 0.98291 1.23649 0.10254 0.16013 0.45266 1.17430 0.81421 0.72632 0.62903 0.82664 0.95149 0.87984 0.02206 0.22941 0.11557 1.17435 0.81413 0.73137 0.59869 0.89474 0.79959 0.90235 0.08519 0.03944 0.12314 1.17421 0.81419 0.72201 0.66790 0.87082 0.92614 0.89733 0.09197 0.20551 0.15593 1.17460 0.81405 0.79405 0.24373 0.89540 0.78100 0.78591 0.08975 0.11536 0.06578 1.17470 0.81390 0.81243 0.24324 0.75978 0.84568 0.80983 0.14209 0.11012 0.13017 1.17445 0.81408 0.77315 0.31622 0.87148 0.89852 0.78770 -0.11137 -0.09784 0.11581 1.17433 0.81417 0.74641 0.54101 0.88999 0.91292 0.82878 0.07797 0.19020 0.24189 1.17433 0.81417 0.74826 0.51659 0.92865 0.88350 0.82021 0.15365 0.07561 0.23091 1.17443 0.81417 0.75746 0.51224 0.91890 0.89850 0.78192 0.12795 0.01812 0.19404 1.17443 0.81415 0.75662 0.51981 0.90114 0.91421 0.78292 -0.02488 0.15629 0.21392 1.17439 0.81422 0.75163 0.52178 0.91004 0.89451 0.80860 0.09941 0.05530 0.23589 0.51123 0.25725 0.50853 0.23577 0.50891 0.23755 0.49770 0.22611 0.51322 0.27240 0.49027 0.19349 0.49983 0.21481 0.49278 0.19166 0.49327 0.20016 0.51476 0.26351 0.51462 0.24912 0.51641 0.26155 0.51649 0.26377 0.51598 0.25823 0.47210 0.14462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N 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 -0.251388 -0.412718 -0.241031 -0.651682 -0.398051 -0.371771 -0.368869 -0.162988 -0.526008 0.240356 0.158077 0.457816 -0.417660 -0.345878 -0.197728 -0.208613 -0.265779 0.231521 0.255701 0.253547 0.276188 0.214381 0.316245 0.285369 0.315552 0.306573 0.221731 0.236260 0.222042 0.219737 0.225785 0.383282 0.00000 -7.06576714e-01 -5.55414368e-01 3.00920251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7959 -1.4117 0.7649 2.4090 -95.1775 -91.0896 -103.3863 2.0887 7.3438 3.0922 1.3737 5.4616 -6.8352 2.0887 7.3438 3.0922 54.3562 -38.5818 -19.8583 -18.1068 26.6601 -77.1974 -0.2304 -3.3043 2.2184 21.8009 -7593.0620 -803.3668 -410.1739 8.0028 196.6455 147.5447 -34.8628 71.2584 -52.1404 -1184.1151 -1476.4687 -225.1148 31.5277 -0.1338 -3.9162 0 -817.060684 4.761E-9 2.677E-5 1.0212857,4.0605307,-5.0818164,1.552875,5.4599083,2.2989941 C01[X(C11H15N3O3)] -0.7065767 -0.5554144 0.3009203 @ 0.000022232 0.000014126 -0.000019934 0.000049749 -0.000083836 -0.000046025 0.000047558 -0.000009803 -0.000049732 0.000012139 0.000019597 0.000017713 -0.000031708 -0.000003554 -0.000006811 -0.000017507 0.000005182 0.000051019 0.000012050 0.000016408 -0.000008069 0.000002164 -0.000082834 -0.000011921 0.000013931 0.000027809 0.000002341 -0.000025722 -0.000032438 0.000042878 -0.000094490 0.000114945 0.000077695 0.000042538 -0.000008634 -0.000032070 -0.000012405 -0.000003640 0.000003814 -0.000003861 0.000009074 0.000002706 0.000009626 0.000007523 0.000000376 -0.000007071 -0.000011081 -0.000005335 -0.000004281 0.000009852 0.000002524 0.000008183 0.000007269 0.000001081 -0.000003302 -0.000008761 0.000001749 -0.000002340 0.000021714 0.000014370 -0.000000725 -0.000016483 -0.000000216 -0.000003974 -0.000011231 -0.000007727 -0.000014812 -0.000002229 0.000000701 -0.000016160 0.000001703 -0.000003068 0.000012105 0.000001314 -0.000003968 0.000004498 0.000008920 -0.000013320 -0.000002477 0.000000012 0.000002265 0.000001915 -0.000002924 -0.000002639 -0.000000687 -0.000002761 -0.000000653 0.000005109 0.000004952 -0.000005670 0.000002688 0.000003009 -0.000003029 -0.000004965 0.000006800 -0.000001044 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000153933 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1646.inp" -scrdir="/scratch/" chk=000153933-Freq.chk nprocshared=12 mem=21GB #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 000153933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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| 0.000126 0.000045 0.103797 0.030562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.5456824851 200 468 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.597732 0.000000 6.210557 2.319936 0.000000 4.605952 3.671023 2.748868 0.000000 2.325038 5.466286 6.052853 5.371174 0.000000 2.805764 6.809101 7.451269 6.610148 1.402789 0.000000 2.935766 2.886544 3.632500 2.502722 3.719550 4.932233 0.000000 4.340055 2.425480 2.479096 1.463053 5.007673 6.301413 1.558652 0.000000 2.469777 3.510378 3.854671 2.998174 2.459661 3.785110 1.540710 2.570427 0.000000 1.265318 4.815128 5.379998 4.252469 1.399045 2.450689 2.537926 3.899892 1.526702 0.000000 5.339436 1.398237 1.251474 2.422008 5.395159 6.779922 2.563509 1.527836 3.108685 4.594431 0.000000 3.553450 7.319126 8.318342 7.612126 2.444171 1.423680 5.618368 7.089550 4.703295 3.374509 7.530906 0.000000 4.466302 8.704971 9.688248 8.807483 3.721945 2.443087 6.858503 8.355959 5.988496 4.561445 8.893210 1.421711 0.000000 4.067916 6.747479 8.068495 7.712097 2.885860 2.486488 5.490898 6.943850 4.768926 3.712125 7.212619 1.418452 2.454033 0.000000 5.568522 9.468050 10.679570 9.917469 4.892357 3.737092 7.799359 9.327651 7.069567 5.694581 9.819872 2.451933 1.408977 2.826576 0.000000 5.259273 7.721403 9.247450 8.968415 4.295692 3.765498 6.639867 8.098559 6.080357 5.046597 8.341169 2.448514 2.820802 1.412074 2.438296 0.000000 5.918998 9.042877 10.494873 10.003021 5.136236 4.265225 7.717548 9.226580 7.122526 5.910083 9.587095 2.843084 2.454674 2.458486 1.415833 1.413594 0.000000 3.346158 2.565977 4.008760 3.442537 3.936716 5.095002 1.104085 2.188604 2.197248 2.941368 2.805536 5.519413 6.782718 5.127709 7.559114 6.130916 7.288001 0.000000 2.510773 3.893465 4.524210 2.753569 3.982998 4.997102 1.105707 2.175363 2.156878 2.623053 3.498545 5.669223 6.766210 5.702682 7.716282 6.812564 7.750186 1.783828 0.000000 4.921765 2.664973 3.090788 2.167140 5.850737 7.087246 2.157250 1.118064 3.501020 4.673462 2.109704 7.749538 8.979711 7.512612 9.861909 8.559913 9.686145 2.436188 2.478716 0.000000 2.923453 4.005892 3.680234 2.479996 3.014250 4.258970 2.143043 2.633600 1.110408 2.154260 3.223526 5.383542 6.591094 5.648724 7.780985 7.008289 7.975220 3.069146 2.564239 3.677797 0.000000 3.338925 3.093107 3.556485 3.551005 2.545045 3.945975 2.198967 2.957544 1.107856 2.182426 2.926771 4.770842 6.147035 4.630592 7.159246 5.918956 7.075708 2.488721 3.081737 3.908798 1.790561 0.000000 5.508942 3.855104 2.307775 1.022622 6.021144 7.300365 3.360676 2.113702 3.682515 5.032281 2.470947 8.353312 9.581007 8.435747 10.713843 9.712959 10.786682 4.219549 3.749938 2.750951 3.052973 4.020365 0.000000 4.622030 4.497388 3.721395 1.019788 5.777583 6.901581 2.906055 2.115924 3.534684 4.542204 3.337223 7.902293 9.002193 8.101559 10.121157 9.337923 10.285940 3.870974 2.755061 2.467904 2.999834 4.285912 1.727889 0.000000 3.237370 5.247426 5.707307 5.456422 1.022895 2.071933 4.001336 5.094876 2.602765 2.112433 5.199300 3.018439 4.322029 3.245715 5.432398 4.628076 5.570349 4.200943 4.494674 6.021462 3.071496 2.278050 5.961125 6.012967 0.000000 2.687290 7.379271 7.843815 6.675327 2.034534 1.025004 5.209383 6.548086 4.100152 2.685464 7.195410 2.088555 2.623957 3.346382 4.016734 4.519561 4.799803 5.524612 5.089760 7.327239 4.384329 4.476479 7.392736 6.835909 2.789225 0.000000 4.612149 9.294415 10.071424 8.988603 4.046005 2.660426 7.246876 8.706559 6.304804 4.828128 9.333684 2.185512 1.097161 3.448183 2.177467 3.917958 3.447923 7.321806 7.062051 9.372369 6.749526 6.570376 9.753974 9.109699 4.681417 2.433880 0.000000 3.889417 5.714919 7.097665 6.969648 2.561969 2.730661 4.736832 6.111852 4.052187 3.283702 6.247464 2.179662 3.445652 1.094406 3.920825 2.181317 3.449895 4.303135 5.117435 6.689563 5.004524 3.763182 7.644682 7.449932 2.739006 3.681723 4.352288 0.000000 6.390752 10.536283 11.716037 10.845613 5.851506 4.608693 8.772617 10.308540 8.048261 6.625470 10.857585 3.441026 2.167419 3.922585 1.096039 3.434814 2.181521 8.564608 8.616145 10.830747 8.709996 8.189359 11.657325 10.994944 6.413240 4.720925 2.496156 5.016798 0.000000 5.904992 7.583300 9.296002 9.256543 4.947560 4.650590 6.864127 8.251721 6.449467 5.611990 8.368410 3.437321 3.917025 2.168910 3.434569 1.096250 2.178408 6.204806 7.129351 8.634175 7.450157 6.177865 9.973005 9.680975 5.169421 5.472054 5.014183 2.500952 4.345483 0.000000 6.925814 9.845430 11.411001 10.980744 6.208818 5.359991 8.639417 10.141684 8.127207 6.949850 10.476886 3.937981 3.446868 3.450639 2.185111 2.183790 1.094898 8.132352 8.666958 10.541214 9.013401 8.055194 11.772276 11.260192 6.616723 5.877270 4.352212 4.354786 2.519243 2.516234 0.000000 6.441440 0.995397 2.393895 4.382523 6.042533 7.388770 3.826436 3.289855 4.244897 5.557704 1.964852 7.879359 9.287505 7.235354 10.019499 8.168552 9.530576 3.504913 4.862738 3.543032 4.679704 3.633539 4.375271 5.274328 5.677681 8.022616 9.908401 6.163775 11.103676 7.956125 10.305392 0.000000 C11H15N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,8,10,11,4,6,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,17.1/rA:32O1OO1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s1s5s9;s2s3s8;s6;s12;s12;s13;s14;s15s16;s7;s7;s8;s9;s9;s4;s4;s5;s6;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1124205 0.1612712 0.1502780 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= 8778 NPrTT= 44953 LenC2= 7445 LenP2D= 24092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 190 190 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.650785443330 -816.446779372442 0.204006070887 -816.911905460108 -0.465126087666 -816.899108204604 0.012797255504 -816.998381566621 -0.099273362017 -817.059591585164 -0.061210018543 -817.060129913575 -0.000538328411 -817.060556936704 -0.000427023129 -817.060607363846 -0.000050427142 -817.060619218590 -0.000011854744 -817.060664229705 -0.000045011115 -817.060664102610 0.000000127095 -817.060664504534 -0.000000401924 -817.060664517459 -0.000000012925 -817.060664554800 -0.000000037341 -817.060664555678 -0.000000000879 -817.060664555749 -0.000000000070 -817.060664555750 -0.000000000001 -817.060664556 18 8.131621984295e+02 -4.175791340381e+03 1.412022794911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217796. IVT= 142546 IEndB= 142546 NGot= 2818572288 MDV= 2616414693 LenX= 2616414693 LenY= 2616374252 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084789. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 2.87D+02 7.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 8.43D+01 1.90D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 3.07D-01 6.01D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 6.15D-05 7.86D-04. 67 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.67D-08 2.04D-05. 8 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.62D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 4.32D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.449 -8.091 145.240 17.858 -4.097 103.759 305.471 -15.908 280.690 53.896 -12.496 202.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.700S Fri Sep 1 07:17:08 2017 -18.82639 -18.78332 -18.73846 -14.06067 -14.04584 -13.98322 -10.05070 -10.00619 -9.96232 -9.94566 -9.90896 -9.90533 -9.90146 -9.90108 -9.89942 -9.89722 -9.89298 -1.03320 -0.96443 -0.95293 -0.91061 -0.82126 -0.79050 -0.74932 -0.71630 -0.67124 -0.66890 -0.65018 -0.59681 -0.56232 -0.54867 -0.53998 -0.53520 -0.49171 -0.47961 -0.47586 -0.45644 -0.44056 -0.43086 -0.42549 -0.40800 -0.40144 -0.39194 -0.38685 -0.38442 -0.36925 -0.36418 -0.35558 -0.34399 -0.33245 -0.33055 -0.31591 -0.31174 -0.30143 -0.29697 -0.29154 -0.27186 -0.24901 -0.23275 -0.21980 -0.20999 -0.19006 -0.17691 -0.06558 -0.03264 -0.02808 -0.01707 0.02231 0.04444 0.06403 0.06942 0.10015 0.10287 0.11009 0.11074 0.11366 0.12572 0.13398 0.13918 0.14636 0.15069 0.15622 0.15881 0.16446 0.17011 0.17323 0.17622 0.19307 0.21238 0.21570 0.22113 0.22791 0.23443 0.23949 0.25390 0.26778 0.28314 0.28961 0.29159 0.31020 0.31495 0.32401 0.33297 0.33930 0.35134 0.35346 0.35537 0.36391 0.37211 0.37403 0.38076 0.38534 0.39403 0.40315 0.40716 0.41166 0.41851 0.42276 0.43770 0.44321 0.45130 0.46122 0.46670 0.46927 0.48178 0.49692 0.50429 0.51905 0.52744 0.55488 0.56615 0.58910 0.60204 0.60990 0.61656 0.62416 0.63043 0.63157 0.65807 0.66676 0.67503 0.70742 0.74097 0.75406 0.76903 0.77560 0.79195 0.79960 0.81523 0.82383 0.83915 0.84482 0.87426 0.90008 0.91552 0.91897 0.94467 0.95906 0.96591 0.97455 0.98435 0.99789 1.02401 1.02995 1.03811 1.04753 1.07442 1.12757 1.13511 1.13759 1.18219 1.20766 1.25760 1.29334 1.30139 1.35308 1.39481 1.41907 1.48333 1.51846 1.60055 1.67925 1.70558 22.28608 22.35482 22.45473 22.54530 22.56114 22.56547 22.62485 22.64112 22.66361 22.67817 22.77543 31.44519 31.47089 31.52065 41.44437 41.51569 41.55708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N 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 -0.251389 -0.412732 -0.241057 -0.651721 -0.398007 -0.371833 -0.369039 -0.162748 -0.526128 0.240399 0.158083 0.457954 -0.417594 -0.345994 -0.197748 -0.208579 -0.265794 0.231555 0.255735 0.253511 0.276221 0.214424 0.316248 0.285365 0.315527 0.306566 0.221709 0.236273 0.222041 0.219716 0.225775 0.383261 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 O O O N N N C C C C C C C C C C C -0.251389 -0.029471 -0.241057 -0.050107 -0.082480 -0.065267 0.118251 0.090763 -0.035483 0.240399 0.158083 0.457954 -0.195885 -0.109721 0.024292 0.011137 -0.040019 0.00000 7.05956764e-01 5.15008449e-01 3.67196971e-01 2.00448772e+02 -8.09147717e+00 1.45239526e+02 1.78576614e+01 -4.09736844e+00 1.03758629e+02 -11.6874 -8.3181 -0.0004 -0.0003 -0.0001 3.2779 10.4800 18.7263 31.3410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8594 18.4223 31.1046 39.3909 52.0494 62.0935 103.0283 140.4941 173.9330 204.2671 229.4573 245.2334 267.2835 292.4814 315.3708 349.8334 405.7961 438.5414 448.5172 476.3069 485.9710 513.0894 527.4332 532.2418 560.7217 594.0005 612.9856 630.3506 658.4236 687.4931 692.7169 746.4828 756.6520 785.0361 814.9498 824.4194 835.4530 885.2026 936.4157 943.2274 958.9713 978.7113 981.5759 996.6275 1021.6240 1048.2619 1064.3539 1079.4939 1102.9890 1134.2140 1169.1740 1179.4223 1180.6015 1191.3176 1218.3374 1238.3950 1265.2710 1280.6042 1296.2997 1313.1017 1335.5474 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