Gaussian 09 GINC-KIMIK2159 CBGUSER 000152507 EM64L-G09RevD.01 2-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 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1041.inp" -scrdir="/scratch/" chk=000152507.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 000152507 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 6 18 13 19 4 8 12 7 27 28 7 9 10 9 11 20 11 21 22 14 15 14 16 23 17 24 17 25 26 29 30 31 32 33 34 1.363 1.4259 1.3611 1.4268 1.2535 1.4054 1.3983 1.4119 1.0113 1.0112 1.3949 1.3949 1.3949 1.3915 1.3914 1.0874 1.3949 1.087 1.0867 1.3947 1.3949 1.395 1.3948 1.0875 1.3949 1.087 1.3949 1.0846 1.0862 1.0933 1.0947 1.0945 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 4 3 7 7 27 1 1 7 5 5 6 3 3 9 6 6 8 7 7 11 8 8 10 4 4 14 2 2 14 12 12 13 12 12 17 13 13 17 15 15 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 5 5 5 6 6 6 7 7 7 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 19 19 19 18 19 8 12 27 28 28 7 9 9 6 10 10 9 11 11 8 20 20 11 21 21 10 22 22 14 15 15 14 16 16 13 23 23 17 24 24 17 25 25 16 26 26 29 30 31 30 31 31 32 33 34 33 34 34 117.0083 117.0714 109.9931 110.0134 120.09 119.9063 119.9932 120.8814 119.1178 120.0008 120.5934 119.4108 119.9958 119.7607 119.7492 120.4901 119.7556 119.9427 120.3016 120.0055 120.7368 119.2576 119.7521 120.7128 119.535 119.9917 120.0091 119.9992 120.0215 119.9836 119.995 120.0072 120.2192 119.7736 119.9921 120.5471 119.4608 119.9942 123.8596 116.1463 120.0124 119.9289 120.0587 108.2507 110.3918 110.8916 108.6197 108.6196 110.001 111.557 111.5574 107.1616 112.276 106.9692 106.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 6 19 19 13 13 13 8 4 4 3 3 27 27 28 28 1 1 9 9 1 1 7 7 5 5 6 6 3 3 11 11 3 3 9 9 7 7 21 21 4 4 15 15 4 4 14 14 2 2 16 16 2 2 14 14 12 12 24 24 13 13 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 6 6 18 18 18 13 13 19 19 19 4 8 8 12 12 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 204 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= 10440 NPrTT= 53745 LenC2= 8576 LenP2D= 27557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00727 0.01124 0.01236 0.01355 0.01534 0.01716 0.02022 0.02071 0.02120 0.02141 0.02149 0.02155 0.02157 0.02160 0.02166 0.02167 0.02174 0.02181 0.02184 0.02211 0.02232 0.02250 0.02361 0.02448 0.02533 0.08357 0.09846 0.10163 0.10700 0.10712 0.13327 0.15191 0.15730 0.15862 0.15999 0.16000 0.16002 0.16011 0.16019 0.16039 0.16062 0.16108 0.16170 0.16238 0.16467 0.20202 0.21900 0.22467 0.22952 0.23472 0.23693 0.24409 0.24919 0.25169 0.25488 0.26002 0.27364 0.27890 0.30139 0.32473 0.33984 0.34208 0.34247 0.34326 0.34417 0.34499 0.35135 0.35150 0.35199 0.35236 0.35267 0.35371 0.35863 0.37355 0.41509 0.42063 0.42549 0.42668 0.42801 0.43048 0.44846 0.45730 0.45767 0.45973 0.46415 0.46499 0.46603 0.46958 0.47392 0.47668 0.49039 0.50064 0.54038 0.56506 0.84631 RFO step: Lambda=-3.76869627D-08. 1 2 0.00082727 0.00000030 0.00000022 0.00000004 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 2.66751 2.76464 2.65688 2.76521 2.48427 2.68267 2.71017 2.61591 1.91876 1.92271 2.71291 2.64320 2.69268 2.69702 2.69195 2.06709 2.64897 2.07271 2.06686 2.67312 2.69780 2.67251 2.67795 2.06653 2.65310 2.06573 2.68199 2.06744 2.07177 2.07870 2.09206 2.09215 2.09358 2.09356 2.07866 2.04374 2.04829 2.00736 1.99208 2.11609 2.07267 2.09442 1.97891 2.19572 2.10855 2.06970 2.14719 2.06630 2.00745 2.19040 2.08534 2.09728 2.13579 2.05012 2.11278 2.07255 2.09785 2.09613 2.06793 2.11913 2.00377 2.18332 2.09610 2.01001 2.17359 2.09958 2.09616 2.08912 2.09791 2.07733 2.07535 2.13051 2.07646 2.11824 2.08849 2.12074 2.08990 2.07255 1.84143 1.93809 1.93787 1.91698 1.91711 1.91137 1.94437 1.94443 1.83551 1.91051 1.91390 1.91376 3.13766 -0.00408 -3.13762 1.06951 -1.06152 -3.14125 0.00016 1.06991 -1.06908 -3.14111 3.14084 3.13900 -0.00300 3.13645 -0.00554 3.14038 -0.00152 0.00062 -3.14128 0.00048 -3.14082 -3.14098 0.00091 3.14079 -0.00097 -0.00095 3.14047 -3.14153 -0.00014 -0.00024 3.14114 3.14154 0.00011 0.00033 -3.14110 -3.14084 0.00067 0.00033 -3.14135 -0.00037 3.14132 3.14143 -0.00007 -3.14143 -0.00023 0.00053 -3.14145 -3.14142 0.00015 -0.00024 3.14133 3.14098 -0.00022 -0.00043 3.14156 -3.14136 0.00013 0.00004 3.14153 -0.00015 3.14140 3.14146 -0.00017 0.00026 -3.14130 -3.14124 0.00039 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00024 -0.00014 -0.00045 -0.00041 -0.00043 -0.00005 -0.00006 -0.00008 -0.00017 -0.00012 -0.00012 -0.00007 -0.00001 0.00055 0.00051 0.00028 0.00032 -0.00013 -0.00009 -0.00001 -0.00004 -0.00010 -0.00014 -0.00002 0.00010 0.00009 0.00021 0.00004 0.00008 0.00008 0.00012 0.00008 -0.00003 0.00002 -0.00009 -0.00015 -0.00012 -0.00009 -0.00006 0.00003 0.00000 -0.00001 -0.00004 -0.00007 0.00001 -0.00003 0.00005 0.00011 0.00009 0.00007 0.00004 -0.00003 -0.00010 -0.00003 -0.00010 0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00008 -0.00003 -0.00005 0.00000 0.00002 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00003 0.00003 0.00006 -0.00009 0.00005 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00005 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00015 -0.00013 0.00013 -0.00015 -0.00005 0.00013 -0.00008 0.00001 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0.00003 0.00000 -0.00007 0.00006 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00022 -0.00009 0.00014 -0.00015 -0.00005 0.00011 -0.00006 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00004 -0.00003 0.00012 -0.00009 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00009 -0.00006 -0.00002 0.00002 0.00005 0.00009 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00044 0.00067 -0.00123 -0.00117 -0.00123 0.00003 0.00012 -0.00016 -0.00020 -0.00021 -0.00010 0.00013 0.00026 0.00049 0.00051 0.00078 0.00085 -0.00025 -0.00018 0.00009 0.00003 -0.00012 -0.00019 -0.00002 0.00015 0.00022 0.00039 -0.00001 0.00008 0.00006 0.00015 -0.00001 -0.00017 -0.00013 -0.00029 -0.00014 -0.00017 0.00000 -0.00004 0.00004 0.00007 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00004 0.00007 0.00006 0.00002 0.00001 -0.00007 -0.00008 -0.00001 0.00008 0.00008 0.00018 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00012 -0.00013 2.66762 2.76475 2.65689 2.76519 2.48430 2.68267 2.71010 2.61596 1.91876 1.92270 2.71288 2.64321 2.69268 2.69707 2.69196 2.06708 2.64901 2.07271 2.06687 2.67311 2.69785 2.67255 2.67795 2.06654 2.65309 2.06575 2.68202 2.06745 2.07178 2.07871 2.09208 2.09215 2.09359 2.09357 2.07867 2.04352 2.04820 2.00750 1.99193 2.11604 2.07278 2.09436 1.97893 2.19567 2.10859 2.06972 2.14717 2.06630 2.00751 2.19036 2.08531 2.09726 2.13581 2.05012 2.11277 2.07253 2.09788 2.09615 2.06792 2.11912 2.00379 2.18331 2.09609 2.00996 2.17360 2.09963 2.09613 2.08924 2.09781 2.07736 2.07534 2.13048 2.07644 2.11821 2.08853 2.12072 2.08988 2.07258 1.84134 1.93803 1.93785 1.91700 1.91716 1.91147 1.94435 1.94444 1.83550 1.91055 1.91387 1.91377 3.13810 -0.00340 -3.13885 1.06834 -1.06276 -3.14122 0.00028 1.06975 -1.06928 -3.14132 3.14073 3.13913 -0.00274 3.13693 -0.00503 3.14116 -0.00067 0.00038 -3.14146 0.00057 -3.14079 -3.14110 0.00072 3.14077 -0.00082 -0.00073 3.14086 -3.14154 -0.00006 -0.00019 3.14129 3.14153 -0.00006 0.00020 -3.14139 -3.14098 0.00050 0.00033 -3.14138 -0.00033 3.14138 3.14138 -0.00010 -3.14142 -0.00021 0.00052 -3.14145 -3.14138 0.00019 -0.00017 3.14139 3.14101 -0.00021 -0.00049 3.14148 -3.14137 0.00021 0.00012 -3.14148 -0.00020 3.14137 3.14142 -0.00020 0.00023 -3.14134 -3.14135 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.004303 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.123465e-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 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 6 18 13 19 4 8 12 7 27 28 7 9 10 9 11 20 11 21 22 14 15 14 16 23 17 24 17 25 26 29 30 31 32 33 34 1.4116 1.463 1.406 1.4633 1.3146 1.4196 1.4342 1.3843 1.0154 1.0175 1.4356 1.3987 1.4249 1.4272 1.4245 1.0939 1.4018 1.0968 1.0937 1.4146 1.4276 1.4142 1.4171 1.0936 1.404 1.0931 1.4192 1.094 1.0963 1.1 1.1071 1.1071 1.1079 1.1079 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 4 3 7 7 27 1 1 7 5 5 6 3 3 9 6 6 8 7 7 11 8 8 10 4 4 14 2 2 14 12 12 13 12 12 17 13 13 17 15 15 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 5 5 5 6 6 6 7 7 7 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 19 19 19 18 19 8 12 27 28 28 7 9 9 6 10 10 9 11 11 8 20 20 11 21 21 10 22 22 14 15 15 14 16 16 13 23 23 17 24 24 17 25 25 16 26 26 29 30 31 30 31 31 32 33 34 33 34 34 117.0977 117.3584 115.0134 114.1377 121.243 118.7553 120.0016 113.3835 125.8054 120.8112 118.5851 123.0248 118.3901 115.0184 125.5007 119.4809 120.1651 122.3715 117.4634 121.0534 118.7486 120.1979 120.0993 118.4835 121.4173 114.8075 125.0949 120.0976 115.165 124.5378 120.2973 120.1011 119.6975 120.2013 119.0222 118.9087 122.069 118.9723 121.3661 119.6616 121.5095 119.7423 118.7481 105.5062 111.0444 111.0319 109.8348 109.8421 109.5136 111.4042 111.4075 105.1671 109.4644 109.6582 109.6505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 6 19 19 13 13 13 8 4 4 3 3 27 27 28 28 1 1 9 9 1 1 7 7 5 5 6 6 3 3 11 11 3 3 9 9 7 7 21 21 4 4 15 15 4 4 14 14 2 2 16 16 2 2 14 14 12 12 24 24 13 13 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 6 6 18 18 18 13 13 19 19 19 4 8 8 12 12 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 7 9 29 30 31 14 16 32 33 34 12 9 11 14 15 6 10 6 10 5 10 5 10 8 20 8 20 11 21 11 21 6 20 6 20 10 22 10 22 8 22 8 22 13 23 13 23 17 24 17 24 12 23 12 23 17 25 17 25 16 26 16 26 15 26 15 179.7746 -0.2335 -179.7724 61.2783 -60.8209 -179.9802 0.009 61.3011 -61.2536 -179.9725 179.9568 179.8514 -0.1718 179.7051 -0.3176 179.9305 -0.0872 0.0357 -179.982 0.0276 -179.9556 -179.9648 0.0521 179.954 -0.0558 -0.0546 179.9356 -179.9963 -0.008 -0.014 179.9743 179.9971 0.0064 0.0188 -179.9719 -179.9569 0.0382 0.019 -179.9859 -0.0209 179.9841 179.9909 -0.004 -179.9909 -0.0133 0.0306 -179.9918 -179.9901 0.0087 -0.014 179.9848 179.9651 -0.0124 -0.0246 179.9979 -179.9866 0.0075 0.0021 -180.0038 -0.0088 179.9891 179.9925 -0.0097 0.0147 -179.9832 -179.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.047129 0.000000 4.797015 5.316070 0.000000 5.305500 4.805859 1.253538 0.000000 2.813404 10.539037 5.600255 6.143255 0.000000 1.362961 8.932553 3.694058 4.267691 2.438031 0.000000 2.398944 9.183243 4.188363 4.765175 1.411949 1.394876 0.000000 3.648218 6.569885 1.405396 2.179720 4.194866 2.410121 2.782967 0.000000 2.377756 7.691855 2.419261 3.036815 3.711392 1.394912 2.416037 1.391493 0.000000 3.667126 8.261198 3.693894 4.267282 2.423537 2.415933 1.394862 2.410023 2.789692 0.000000 4.152649 6.900862 2.419042 3.036381 3.701947 2.789798 2.416105 1.391402 2.415986 1.394938 0.000000 6.551512 3.658779 2.174000 1.398273 7.520359 5.579562 6.129825 3.440400 4.270789 5.579072 4.270240 0.000000 8.921540 1.361075 4.268236 3.693725 9.666565 7.883484 8.281896 5.586416 6.589497 7.503483 6.129841 2.416088 0.000000 7.681540 2.387159 3.037066 2.418725 8.296003 6.588909 6.921713 4.277019 5.345812 6.129474 4.768128 1.394746 1.395011 0.000000 6.886388 4.150914 3.036721 2.419074 8.300826 6.130401 6.922175 4.277068 4.768932 6.588766 5.345429 1.394905 2.789839 2.415899 0.000000 9.170280 2.386530 4.765822 4.188108 10.285427 8.282485 8.884324 6.137163 6.922755 8.281758 6.921931 2.789836 1.394812 2.415996 2.416120 0.000000 8.246697 3.658340 4.267873 3.693715 9.670562 7.504359 8.282141 5.586323 6.130653 7.882985 6.588760 2.415906 2.415862 2.789521 1.394854 1.394867 0.000000 1.425932 10.531071 5.511482 5.726374 3.430568 2.378255 3.237372 4.448345 3.214038 4.469819 4.965351 6.960365 9.369954 8.144480 7.212437 9.558707 8.572023 0.000000 11.279992 1.426801 6.562300 6.055616 11.909520 10.216009 10.539046 7.872215 8.931159 9.652702 8.280927 4.793327 2.378210 3.671160 4.965355 2.708190 4.102808 11.747573 0.000000 2.612736 7.736946 2.652698 3.153497 4.589639 2.154629 3.401097 2.155362 1.087403 3.877094 3.401813 4.176698 6.529482 5.413248 4.349051 6.641066 5.678362 3.283612 8.875673 0.000000 4.556892 8.705567 4.563627 5.084008 2.660280 3.405958 2.162676 3.390706 3.876654 1.087027 2.147012 6.344177 8.084226 6.718778 7.454308 8.981764 8.704999 5.294852 10.117616 4.964053 0.000000 5.239351 6.276869 2.659198 3.159239 4.571251 3.876478 3.397724 2.159037 3.403924 2.149724 1.086706 4.182990 5.684207 4.355025 5.419608 6.647128 6.535630 6.022487 7.678656 4.303766 2.461908 0.000000 7.731779 2.626510 3.156214 2.654961 7.967433 6.531296 6.642316 4.184697 5.415702 5.679346 4.350577 2.157506 2.153004 1.087509 3.402940 3.400018 3.877024 8.235984 4.044138 5.693899 6.120646 3.735416 0.000000 6.261989 5.237829 3.160850 2.660895 7.982398 5.686378 6.649199 4.190614 4.357261 6.537533 5.421362 2.160658 3.876759 3.404580 1.086956 3.397448 2.149059 6.511685 6.020295 3.735356 7.491482 5.705445 4.306272 0.000000 10.193613 2.693720 5.821139 5.270762 11.361585 9.335550 9.958358 7.202716 7.966078 9.353648 7.987316 3.872669 2.192632 3.423210 3.371380 1.084606 2.110775 10.572635 2.408371 7.637162 10.043047 7.684150 4.329923 4.253211 0.000000 8.700825 4.537810 5.091068 4.569662 10.359878 8.095258 8.991212 6.358913 6.729734 8.712416 7.460777 3.399788 3.400603 3.875722 2.153435 2.154827 1.086201 8.969483 4.728485 6.130737 9.586607 7.494283 4.963225 2.471387 2.417110 0.000000 3.824468 10.866410 6.163461 6.693124 1.011299 3.349577 2.109055 4.777331 4.520983 2.626060 4.014497 8.062629 10.091964 8.708672 8.954056 10.817407 10.304315 4.378259 12.263411 5.470735 2.429229 4.709254 8.264245 8.724953 11.896104 11.053646 0.000000 2.493456 11.257758 6.173223 6.705472 1.011249 2.646039 2.107133 4.785390 4.032837 3.337754 4.517013 8.075611 10.312900 8.961239 8.727860 10.831237 10.110627 2.966764 12.603119 4.740192 3.667582 5.458259 8.720639 8.294141 11.899403 10.721439 1.751517 0.000000 2.050648 11.493483 6.451751 6.701564 4.097859 3.282063 4.129580 5.428396 4.123491 5.437491 5.983232 7.882126 10.298099 9.111978 8.015276 10.400385 9.341531 1.093335 12.675145 4.039414 6.227710 7.054235 9.255828 7.230435 11.386576 9.648858 5.026431 3.410999 0.000000 2.078306 9.905986 5.117868 5.150503 4.225702 2.700813 3.738073 4.263712 3.067771 4.771721 4.988784 6.294466 8.701065 7.536798 6.429412 8.799201 7.761396 1.094670 11.071638 2.901844 5.679063 5.997796 7.729284 5.678702 9.788667 8.109731 5.156771 3.928350 1.777063 0.000000 2.084329 10.778498 5.880472 6.011925 2.997943 2.677096 3.078138 4.716245 3.684458 4.265225 4.960076 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13215 0.85961 0.92943 0.89052 1.23595 1.14007 1.11476 0.37994 0.28301 0.32575 1.13221 0.85947 0.93929 0.88006 0.98713 1.18220 1.30509 0.12602 0.36715 0.46412 1.15996 0.82995 0.91032 0.86272 0.99564 0.78022 1.07992 0.09110 0.23733 0.14140 1.15994 0.82997 0.90927 0.85378 0.99252 0.79080 1.08108 0.08389 0.23975 0.14317 1.15901 0.83144 0.80720 0.76119 0.94757 0.98769 1.22192 0.20946 0.20984 0.56562 1.17426 0.81398 0.76482 0.24640 0.87873 0.84421 0.87864 0.02881 -0.08683 0.19621 1.17436 0.81398 0.76608 0.31717 0.83689 0.94537 0.81122 -0.05932 -0.10531 0.17803 1.17423 0.81385 0.76580 0.31615 0.85417 0.94343 0.84401 -0.08232 -0.24254 0.19710 1.17429 0.81402 0.74787 0.54783 0.91464 0.93525 0.80512 0.15244 0.23000 0.24907 1.17427 0.81411 0.74575 0.52377 0.91736 0.92088 0.81841 0.08902 0.12190 0.26071 1.17432 0.81407 0.74935 0.54297 0.93166 0.92076 0.79072 0.15663 0.10975 0.23408 1.17430 0.81381 0.77298 0.31471 0.86449 0.94944 0.80623 -0.08634 -0.21413 0.19420 1.17439 0.81402 0.78040 0.23819 0.89086 0.85617 0.82302 -0.12108 -0.03248 0.17767 1.17424 0.81407 0.74390 0.54678 0.90393 0.93753 0.82696 0.15013 0.20939 0.24564 1.17430 0.81410 0.74828 0.53204 0.93102 0.91434 0.80613 0.16155 0.11031 0.24080 1.17425 0.81413 0.74628 0.51784 0.94391 0.90731 0.81824 0.14171 0.05908 0.28068 1.17438 0.81408 0.75545 0.51704 0.92102 0.93862 0.76140 -0.03389 0.13544 0.23349 1.17431 0.81432 0.74806 0.67214 0.96928 0.90805 0.78346 0.20722 0.16207 0.09874 1.17428 0.81430 0.74878 0.67907 0.72448 0.97502 0.96818 0.07076 0.22702 0.18048 0.51352 0.23228 0.51854 0.25473 0.51720 0.24589 0.51217 0.23067 0.51705 0.24582 0.52009 0.22756 0.52046 0.24968 0.49781 0.20082 0.49450 0.19006 0.51743 0.24857 0.51836 0.25538 0.51911 0.26361 0.51657 0.25972 0.51642 0.25891 0.51650 0.23361 0.2452 0.3927 -1.5920 1.6580 -63.8905 -98.1491 -119.4163 -6.3541 -12.4256 -0.2536 29.9281 -4.3305 -25.5976 -6.3541 -12.4256 -0.2536 -52.6374 -2.1821 4.6677 33.8486 -19.2153 -38.0425 -2.4254 -0.0467 -4.9788 -9.5146 -7048.7853 -1092.4306 -235.2573 -110.2957 -313.2900 -106.4053 16.4354 42.4613 -0.3718 -1596.2181 -1734.0964 -256.3892 -30.4355 -48.9964 13.8537 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.818208 0.000000 4.903050 5.942210 0.000000 6.053083 4.775702 1.314619 0.000000 2.659376 11.017779 5.648799 6.397917 0.000000 1.411584 9.528393 3.699156 4.752925 2.424641 0.000000 2.379516 9.691733 4.266971 5.028121 1.384278 1.435609 0.000000 3.783121 7.080456 1.419608 2.306885 4.234800 2.449393 2.851213 0.000000 2.501836 8.326666 2.401222 3.581164 3.709701 1.398721 2.464640 1.427200 0.000000 3.693928 8.633919 3.784616 4.201441 2.469124 2.456947 1.424905 2.448890 2.830034 0.000000 4.237225 7.280316 2.528484 2.802884 3.741766 2.831266 2.460893 1.424516 2.463175 1.401775 0.000000 7.210088 3.692996 2.308032 1.434160 7.788824 5.993722 6.409756 3.604431 4.708428 5.634028 4.236707 0.000000 9.659322 1.405959 4.756281 3.715641 10.097102 8.424312 8.736378 6.002593 7.157494 7.805837 6.413008 2.451048 0.000000 8.437531 2.380708 3.570610 2.400031 8.723595 7.152126 7.374559 4.706887 5.947226 6.403928 5.016986 1.414555 1.414231 0.000000 7.408270 4.242561 2.792717 2.539520 8.435387 6.366536 7.056205 4.212313 4.983653 6.518386 5.173735 1.427615 2.839767 2.462609 0.000000 9.817423 2.498820 5.015932 4.268670 10.609784 8.701455 9.227044 6.392170 7.349815 8.470054 7.070523 2.838583 1.417111 2.455678 2.463365 0.000000 8.769029 3.765474 4.192489 3.790708 9.838361 7.760445 8.458337 5.611688 6.371893 7.886138 6.521756 2.440077 2.443542 2.818111 1.403961 1.419249 0.000000 1.462987 11.034632 5.122471 6.396878 4.121790 2.452401 3.724983 4.327572 2.901160 4.906556 5.150852 7.346621 9.775274 8.681990 7.259170 9.720751 8.534695 0.000000 12.103850 1.463285 7.201963 6.111335 12.428567 10.851644 11.088583 8.415357 9.602559 10.067052 8.700719 4.900807 2.451290 3.719635 5.142261 2.884882 4.302881 12.222131 0.000000 2.818877 8.413068 2.551654 3.859584 4.610548 2.188903 3.471148 2.161800 1.093858 3.923069 3.437763 4.721477 7.145510 6.073525 4.673530 7.124038 5.996990 2.629942 9.592246 0.000000 4.554936 9.005187 4.691562 4.891261 2.714184 3.448508 2.176416 3.445536 3.926808 1.096833 2.171340 6.315444 8.317993 6.903765 7.332300 9.116356 8.661585 5.863481 10.461837 5.019902 0.000000 5.330930 6.510886 2.777318 2.510216 4.645288 3.924685 3.459407 2.170617 3.445438 2.181653 1.093734 3.880970 5.794628 4.380436 5.042819 6.630146 6.293193 6.219290 7.960235 4.323009 2.523639 0.000000 8.552926 2.583019 3.887175 2.582151 8.499746 7.198781 7.205190 4.769879 6.127330 6.082400 4.759409 2.174760 2.179881 1.093562 3.451862 3.446966 3.911660 8.974093 4.042621 6.438297 6.422521 3.936632 0.000000 6.642088 5.334522 2.501228 2.789016 7.949839 5.731224 6.598278 3.846764 4.332698 6.273041 5.026495 2.177579 3.932661 3.443857 1.093137 3.463456 2.189920 6.347346 6.218167 3.839756 7.192536 5.130207 4.341910 0.000000 10.846926 2.792669 6.087893 5.362644 11.697362 9.760217 10.313955 7.474197 8.396861 9.563972 8.164239 3.932484 2.195240 3.454728 3.445617 1.094040 2.178989 10.687387 2.584734 8.117584 10.203742 7.710240 4.362156 4.359307 0.000000 9.144026 4.660745 4.881907 4.697745 10.456633 8.259569 9.093220 6.287271 6.860987 8.652654 7.327706 3.437030 3.431734 3.914396 2.168009 2.170930 1.096335 8.738095 4.953387 6.327720 9.492369 7.206283 5.007955 2.528374 2.487979 0.000000 3.672588 11.333631 6.276034 6.872208 1.015363 3.358581 2.098860 4.859429 4.552967 2.707262 4.097902 8.295291 10.510283 9.110517 9.065994 11.133421 10.459449 5.133940 12.771214 5.517762 2.524918 4.839330 8.771023 8.669333 12.226881 11.143141 0.000000 2.247497 11.751764 6.160007 7.045556 1.017457 2.587031 2.075226 4.787177 3.980832 3.373192 4.535204 8.390153 10.761191 9.418085 8.901883 11.171879 10.303369 3.633535 13.136948 4.710898 3.723554 5.510385 9.278424 8.311048 12.247573 10.838366 1.760488 0.000000 2.052023 12.133042 6.222228 7.493909 4.519640 3.335696 4.430970 5.394847 3.974209 5.730308 6.129652 8.443754 10.868576 9.781808 8.323765 10.787029 9.576318 1.100002 13.313622 3.723813 6.606846 7.213263 10.069138 7.386450 11.739117 9.730596 5.490894 3.814318 0.000000 2.128172 10.684864 4.874511 6.157651 4.647449 2.768823 4.094920 4.248867 2.883987 5.135492 5.203659 7.010152 9.400938 8.365033 6.830177 9.278926 8.064677 1.107069 11.830627 2.417075 6.133650 6.225961 8.721689 5.891867 10.219956 8.222337 5.646769 4.259468 1.806103 0.000000 2.128055 10.675800 4.870177 6.151557 4.643961 2.765377 4.090392 4.243725 2.880480 5.129624 5.197469 7.005201 9.394038 8.357360 6.829535 9.275138 8.064069 1.107117 11.822194 2.416453 6.127482 6.219286 8.711705 5.895014 10.216502 8.224589 5.643154 4.257778 1.806225 1.808348 0.000000 12.288107 2.133505 7.413163 6.403054 12.741046 11.076738 11.389536 8.672233 9.796956 10.426333 9.050018 5.131738 2.775775 4.089909 5.193462 2.870689 4.228019 12.329870 1.107876 9.715195 10.872349 8.367542 4.539378 6.227248 2.377973 4.745682 13.125275 13.413671 13.410129 11.982778 11.838003 0.000000 12.292409 2.133535 7.415009 6.403363 12.742240 11.079774 11.390786 8.673779 9.800241 10.425907 9.049516 5.131874 2.775482 4.089935 5.193302 2.869958 4.227460 12.336577 1.107862 9.719804 10.870645 8.365346 4.539606 6.227120 2.376833 4.744867 13.125274 13.415802 13.417696 11.852662 11.982453 1.809067 0.000000 12.865768 2.047780 7.988206 6.820410 13.007719 11.571770 11.698392 9.122831 10.374388 10.594578 9.265972 5.724146 3.329312 4.428280 6.123408 3.958284 5.369710 13.070634 1.099978 10.445062 10.891210 8.439539 4.512461 7.211234 3.678290 6.050182 13.278439 13.765657 14.167809 12.704068 12.694188 1.804788 1.804692 0.000000 1.1226943 0.1222385 0.1103955 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= 208 208 209 209 209 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= 10440 NPrTT= 53745 LenC2= 8420 LenP2D= 26970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.684347822254 -855.704975645333 -0.020627823079 -855.303074236839 0.401901408494 -855.906783613987 -0.603709377147 -855.945658289679 -0.038874675693 -855.959492821316 -0.013834531637 -855.962848810813 -0.003355989496 -855.963601364451 -0.000752553638 -855.963671834293 -0.000070469842 -855.963710714221 -0.000038879928 -855.963729637017 -0.000018922795 -855.963733719075 -0.000004082058 -855.963656773301 0.000076945774 -855.963656918761 -0.000000145460 -855.963656947406 -0.000000028646 -855.963657030304 -0.000000082898 -855.963657038749 -0.000000008445 -855.963657039595 -0.000000000846 -855.963657039628 -0.000000000033 -855.963657039627 0.000000000001 -855.963657040 20 8.532866048649e+02 -4.593751905974e+03 1.586038360769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064803. IVT= 167778 IEndB= 167778 NGot= 2818572288 MDV= 2522904306 LenX= 2522904306 LenY= 2522855465 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64656657e-02 1.54482531e-01 -6.26348285e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029140565 0.015184487 0.026876535 0.004070090 -0.034183930 -0.006459320 0.012417660 -0.008018912 0.036744922 -0.010790409 0.007205733 -0.036656818 -0.010619205 0.006577815 0.000302149 -0.027090229 -0.002476780 -0.000020728 0.041281057 -0.018376578 -0.008177439 0.021000813 -0.004726580 0.006429355 -0.000857724 0.007014344 0.003010739 -0.010406014 -0.009259158 0.000773059 -0.000628549 -0.014183506 -0.001068561 -0.036066022 0.004685793 -0.004103101 -0.002004294 0.015866177 0.002111410 0.005810216 -0.016505441 -0.005078982 0.006770215 0.018940435 0.000748380 -0.007658486 0.022293424 0.004858461 0.003059386 0.002026391 -0.000430313 0.003680298 0.009646439 -0.013452229 -0.017303957 -0.010258202 0.000497450 -0.000236864 0.005133722 0.001335874 0.003288307 -0.004963695 -0.001427862 -0.005173056 -0.003025130 0.000083977 0.000652773 -0.004944508 -0.000891648 0.005532354 0.002749412 -0.000161089 -0.006044365 -0.003558694 0.000012268 -0.001693684 0.005492300 0.001560024 0.001683915 -0.002004256 -0.000343955 0.003074553 0.001979921 0.002635241 0.003621317 0.003370959 0.003544451 -0.006642488 0.003465349 -0.005896983 0.001645259 -0.004374630 -0.009352531 -0.002653261 0.008552755 -0.002171831 -0.001820637 0.007137054 0.005402217 0.000960466 -0.006462508 -0.001233122 0.041281057 0.011892098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.026404018898 -856.026415226770 -0.000011207871 -856.026415076258 0.000000150511 -856.026415355090 -0.000000278832 -856.026415396510 -0.000000041419 -856.026415403095 -0.000000006586 -856.026415403293 -0.000000000197 -856.026415403450 -0.000000000157 -856.026415403486 -0.000000000036 -856.026415403 9 8.519097506029e+02 -4.526707143730e+03 1.553732532100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064803. IVT= 167778 IEndB= 167778 NGot= 2818572288 MDV= 2522904306 LenX= 2522904306 LenY= 2522855465 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.799506 -18.785637 -14.019507 -14.017399 -14.013432 -9.962505 -9.959230 -9.958044 -9.955681 -9.946055 -9.923277 -9.921709 -9.906336 -9.904965 -9.902625 -9.901137 -9.899046 -9.893398 -9.889061 -0.973565 -0.961061 -0.918364 -0.849748 -0.779209 -0.761442 -0.711528 -0.685578 -0.679827 -0.665553 -0.635368 -0.625632 -0.605561 -0.557273 -0.543418 -0.537397 -0.503854 -0.486287 -0.484588 -0.470988 -0.443730 -0.426206 -0.423875 -0.417322 -0.415921 -0.407178 -0.401094 -0.394649 -0.382116 -0.374197 -0.365548 -0.364159 -0.356845 -0.348788 -0.328747 -0.323395 -0.316396 -0.313432 -0.294789 -0.291516 -0.282678 -0.280027 -0.273629 -0.257691 -0.221310 -0.206799 -0.186856 -0.165610 -0.161064 -0.095175 -0.027713 -0.024177 -0.008010 0.020454 0.029737 0.049746 0.072221 0.088299 0.095576 0.103451 0.107705 0.116139 0.122913 0.124985 0.141919 0.147217 0.154857 0.162267 0.164724 0.166348 0.172025 0.172566 0.174759 0.177628 0.190188 0.193930 0.203195 0.225092 0.227353 0.232616 0.236028 0.244077 0.249985 0.258816 0.269383 0.274791 0.281792 0.291766 0.292536 0.298979 0.302733 0.306911 0.312238 0.325015 0.335342 0.338692 0.346876 0.353024 0.362087 0.362848 0.365591 0.371540 0.381722 0.388510 0.395572 0.396243 0.402554 0.408634 0.408708 0.418013 0.421637 0.425615 0.426118 0.439195 0.439350 0.440844 0.445071 0.459725 0.477617 0.483799 0.497703 0.498934 0.516104 0.528412 0.536495 0.574664 0.588972 0.608489 0.616647 0.623387 0.629821 0.640564 0.646022 0.650352 0.664014 0.669974 0.681833 0.702264 0.725087 0.747565 0.768769 0.786312 0.794192 0.797237 0.808381 0.848338 0.859842 0.870754 0.912002 0.934983 0.937194 0.947863 0.958856 0.966932 0.983308 1.010969 1.032805 1.039950 1.044134 1.048054 1.049196 1.065210 1.073480 1.077165 1.102214 1.110032 1.134970 1.156902 1.173482 1.207371 1.227222 1.268976 1.291935 1.317557 1.336975 1.424793 1.473001 1.482842 1.518873 1.579407 1.790248 1.795503 22.264534 22.282334 22.509907 22.516837 22.551638 22.559129 22.573506 22.592666 22.649420 22.659639 22.701779 22.711307 22.781766 22.784752 31.482146 31.512416 31.616131 41.555035 41.564133 29.116853 29.116555 22.045566 22.046599 22.045615 15.955828 15.956154 15.957139 15.958429 15.958382 15.955165 15.954468 15.954983 15.953443 15.955880 15.955018 15.954688 15.953278 15.954725 2.520515 2.537404 2.079529 1.902693 1.613609 1.603260 1.780945 1.676216 1.645670 1.719271 1.695858 1.647131 1.787539 1.438038 1.697522 1.503021 1.671309 1.390374 1.446920 1.580399 1.556334 1.410550 1.483842 1.169218 1.341565 1.153820 1.567711 1.293317 1.449361 1.291264 1.144239 1.403531 1.469817 1.156334 1.559282 1.206201 1.430054 1.500174 2.155717 1.872009 1.600856 1.446201 2.057534 1.427682 1.302740 1.524096 1.693087 1.638494 1.963853 1.772394 1.494005 1.464702 1.701758 1.955088 1.818244 1.904186 1.411302 1.230630 1.200420 1.502865 1.330990 1.849953 1.384327 1.913217 1.280748 1.266868 1.334017 1.401394 1.154571 1.694051 1.535496 1.188878 1.653046 1.898880 1.814780 1.683025 1.644247 1.858605 1.141346 1.331913 1.111345 1.321823 1.342680 1.530233 1.488807 1.827853 1.291784 2.017801 1.301807 1.870445 1.511150 1.777770 1.998000 1.663800 1.411771 1.470797 1.398159 1.372188 1.931390 1.437854 1.613375 1.986225 1.904934 2.395582 1.537186 1.683039 2.193286 1.819470 1.644537 1.992673 2.095799 1.487944 2.283127 2.107238 1.495687 2.648764 2.345635 2.197478 1.866763 1.537936 1.698061 2.074507 2.176964 1.705305 2.095636 2.154967 2.126798 2.942015 2.038722 3.032263 2.757914 2.036987 2.098790 2.013063 2.584936 3.008892 2.401141 2.058063 2.473999 2.330932 2.589405 2.615318 2.761154 2.743645 2.405458 2.536474 2.963900 2.922519 2.751195 2.871267 2.990811 2.841065 2.865950 2.819798 2.824867 2.884087 2.896189 2.886765 2.495352 2.496027 2.834899 2.667395 2.867383 2.729619 2.824905 2.829723 2.957340 2.834283 2.824457 2.697547 2.652745 2.698581 2.750622 2.736150 2.741103 3.288420 3.302266 2.939855 4.034635 4.135601 5.379932 5.398648 57.412436 57.411845 57.390184 57.390918 57.406462 57.411910 57.409011 57.407830 57.393791 57.393181 57.397869 57.399014 57.382220 57.383022 80.075748 80.088534 80.040873 105.840940 105.841647 8.519097506029D+02 PT7166.400S Sat Sep 2 09:50:14 2017 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291196 -0.242738 -0.088548 -0.084169 -0.700943 0.260766 0.321537 0.416118 -0.570530 -0.386184 -0.424315 0.410320 0.398838 -0.552577 -0.432866 -0.403438 -0.217014 -0.537640 -0.562363 0.254196 0.226729 0.236908 0.257162 0.237129 0.252351 0.229856 0.301373 0.315440 0.233997 0.226261 0.217273 0.223708 0.224664 0.249894 0.00000 -9.96251 -9.95923 -9.95804 -9.95568 -9.94605 -9.92328 -9.92171 -9.90634 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85943 0.93869 0.90613 1.13067 0.98471 1.32168 0.36931 0.18121 0.49059 1.13234 0.85936 0.94565 0.90267 0.96349 1.15103 1.31337 0.14580 0.37641 0.48111 1.15993 0.83000 0.90005 0.84424 0.90652 1.13990 0.79961 0.01608 0.23714 0.28306 1.15994 0.82999 0.89898 0.85861 0.89527 1.12726 0.82087 0.01302 0.24321 0.28465 1.15903 0.83139 0.81354 0.75540 0.96189 0.99160 1.20215 0.20014 0.20442 0.54784 1.17437 0.81400 0.76720 0.30112 0.84333 0.85192 0.86152 0.03045 -0.09975 0.22209 1.17439 0.81402 0.76776 0.33422 0.85139 0.92720 0.79082 -0.05716 -0.10503 0.18784 1.17435 0.81401 0.76436 0.35763 0.85419 0.91287 0.82379 -0.01864 -0.07005 0.22566 1.17432 0.81402 0.74736 0.55705 0.90517 0.94603 0.78602 0.08901 0.18042 0.27374 1.17432 0.81414 0.74483 0.53759 0.90794 0.91856 0.80761 0.04896 0.11700 0.27279 1.17437 0.81408 0.75302 0.54649 0.93893 0.92613 0.74941 0.05851 0.11496 0.22058 1.17443 0.81402 0.77272 0.34669 0.86096 0.92238 0.78635 -0.03216 -0.07791 0.22424 1.17448 0.81404 0.77744 0.30394 0.85705 0.86326 0.80829 -0.10338 -0.06549 0.20664 1.17434 0.81401 0.75041 0.57231 0.90297 0.95068 0.77427 0.11806 0.19538 0.23767 1.17435 0.81413 0.75080 0.53918 0.93786 0.91598 0.76935 0.08324 0.11064 0.23600 1.17432 0.81417 0.74746 0.53213 0.93710 0.89557 0.80038 0.13587 0.04882 0.28820 1.17442 0.81411 0.75399 0.53649 0.91470 0.93551 0.75265 -0.06351 0.12085 0.24921 1.17435 0.81431 0.74843 0.68712 0.97610 0.68778 0.96911 0.22039 0.05888 0.19084 1.17435 0.81432 0.74803 0.68571 0.71118 0.96098 0.96295 0.07345 0.21823 0.18789 0.51081 0.22881 0.51422 0.26415 0.50930 0.21589 0.50806 0.22293 0.51037 0.21996 0.51576 0.24503 0.51609 0.26516 0.49467 0.19679 0.48562 0.17205 0.51325 0.24738 0.51133 0.26131 0.51128 0.26126 0.51176 0.26877 0.51177 0.26878 0.51320 0.24290 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.314705 -0.271230 -0.116526 -0.131801 -0.667396 0.233757 0.314551 0.161824 -0.473149 -0.343731 -0.296476 0.208286 0.363745 -0.490097 -0.331535 -0.374032 -0.188405 -0.527314 -0.537105 0.260375 0.221625 0.274817 0.269008 0.269674 0.239207 0.218746 0.308548 0.342326 0.239374 0.227370 0.227453 0.219469 0.219448 0.243898 0.00000 9.81948273e-01 5.26029168e-01 -5.01986737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4959 1.3370 -0.1276 2.8343 -57.2130 -95.0784 -117.6495 -5.7156 -2.1749 -0.5969 32.7673 -5.0981 -27.6692 -5.7156 -2.1749 -0.5969 -38.9225 19.6034 32.2096 67.1424 -4.1818 5.8947 -5.9971 6.9468 6.2811 -1.5979 -7640.6782 -1156.7419 -156.8915 -242.6000 77.9637 -126.7845 12.6098 193.8593 15.7781 -1607.5247 -1905.1344 -265.0208 -0.8540 43.3593 2.7540 0 -856.0264154 4.577E-9 1.646E-5 24.3617119,-3.7903348,-20.5713772,-4.2493739,-1.6170038,-0.4437587 C01 [X(C14H15N3O2)] 0.9819483 0.5260292 -0.0501987 @ 0.000058334 -0.000022274 -0.000015465 -0.000000420 -0.000011107 0.000002442 -0.000030725 -0.000010902 -0.000006764 -0.000028873 -0.000006814 -0.000003646 0.000019192 0.000025287 0.000020450 -0.000018671 -0.000024286 0.000028023 -0.000032975 0.000001340 -0.000014020 0.000025090 0.000007395 0.000014582 -0.000001903 0.000025309 0.000003731 0.000031709 -0.000007292 0.000000215 -0.000036910 0.000020560 -0.000009142 0.000033056 -0.000018832 0.000006329 -0.000036142 0.000007398 -0.000012100 0.000040684 -0.000012708 0.000002757 -0.000021150 0.000021379 0.000000876 -0.000005143 -0.000007566 -0.000006445 0.000014923 0.000004193 0.000001474 -0.000034277 0.000053310 -0.000006239 0.000025668 -0.000000865 0.000001617 0.000001167 -0.000001454 -0.000007473 0.000006032 0.000001091 0.000001765 -0.000000095 -0.000004686 0.000002008 -0.000010113 -0.000009098 -0.000001173 0.000004533 0.000002598 -0.000001725 -0.000012069 -0.000007028 0.000006537 -0.000000780 0.000002180 -0.000002215 0.000002856 0.000001574 -0.000010752 0.000008342 -0.000014121 -0.000000075 0.000006547 -0.000004413 0.000007114 -0.000009745 -0.000003333 0.000013505 0.000003280 0.000000952 -0.000004398 0.000000249 0.000000945 -0.000008887 -0.000001681 0.000001473 0.000003135 0.000000011 -0.000010206 -0.000006040 242.1686999999999 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152507 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10770.inp" -scrdir="/scratch/" chk=000152507-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 000152507 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000073 0.000026 0.038172 0.010499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.302797e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.0384415072 220 516 220 68 68 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.818207 0.000000 4.903050 5.942210 0.000000 6.053083 4.775702 1.314619 0.000000 2.659377 11.017779 5.648799 6.397917 0.000000 1.411583 9.528393 3.699156 4.752926 2.424642 0.000000 2.379515 9.691733 4.266971 5.028122 1.384278 1.435609 0.000000 3.783121 7.080456 1.419608 2.306886 4.234800 2.449393 2.851213 0.000000 2.501836 8.326666 2.401222 3.581164 3.709701 1.398721 2.464640 1.427199 0.000000 3.693928 8.633919 3.784616 4.201442 2.469124 2.456947 1.424906 2.448890 2.830035 0.000000 4.237225 7.280316 2.528485 2.802885 3.741766 2.831267 2.460893 1.424517 2.463175 1.401776 0.000000 7.210087 3.692996 2.308032 1.434159 7.788824 5.993721 6.409756 3.604431 4.708428 5.634028 4.236707 0.000000 9.659321 1.405959 4.756280 3.715640 10.097102 8.424311 8.736378 6.002593 7.157493 7.805837 6.413007 2.451048 0.000000 8.437531 2.380707 3.570610 2.400031 8.723595 7.152126 7.374559 4.706888 5.947226 6.403929 5.016987 1.414555 1.414231 0.000000 7.408270 4.242561 2.792716 2.539520 8.435387 6.366535 7.056205 4.212313 4.983652 6.518386 5.173735 1.427616 2.839768 2.462610 0.000000 9.817423 2.498820 5.015932 4.268669 10.609784 8.701454 9.227044 6.392170 7.349814 8.470055 7.070523 2.838583 1.417111 2.455678 2.463366 0.000000 8.769028 3.765474 4.192489 3.790708 9.838361 7.760445 8.458338 5.611689 6.371893 7.886138 6.521756 2.440078 2.443542 2.818111 1.403962 1.419249 0.000000 1.462987 11.034632 5.122471 6.396878 4.121790 2.452401 3.724983 4.327573 2.901161 4.906557 5.150853 7.346621 9.775274 8.681990 7.259170 9.720751 8.534695 0.000000 12.103849 1.463285 7.201963 6.111334 12.428567 10.851644 11.088584 8.415357 9.602559 10.067052 8.700719 4.900807 2.451291 3.719635 5.142262 2.884883 4.302881 12.222131 0.000000 2.818876 8.413068 2.551654 3.859584 4.610548 2.188902 3.471147 2.161800 1.093858 3.923069 3.437763 4.721477 7.145509 6.073525 4.673529 7.124038 5.996990 2.629942 9.592246 0.000000 4.554937 9.005187 4.691563 4.891262 2.714185 3.448509 2.176417 3.445536 3.926808 1.096833 2.171340 6.315444 8.317993 6.903765 7.332300 9.116356 8.661585 5.863482 10.461837 5.019902 0.000000 5.330930 6.510887 2.777319 2.510217 4.645288 3.924685 3.459408 2.170617 3.445437 2.181653 1.093734 3.880970 5.794628 4.380437 5.042820 6.630146 6.293194 6.219290 7.960235 4.323009 2.523639 0.000000 8.552926 2.583019 3.887175 2.582151 8.499745 7.198780 7.205190 4.769879 6.127330 6.082401 4.759409 2.174759 2.179880 1.093562 3.451863 3.446966 3.911660 8.974092 4.042621 6.438297 6.422521 3.936632 0.000000 6.642087 5.334523 2.501227 2.789015 7.949838 5.731223 6.598277 3.846764 4.332698 6.273041 5.026495 2.177579 3.932661 3.443857 1.093137 3.463457 2.189920 6.347346 6.218168 3.839756 7.192535 5.130207 4.341909 0.000000 10.846926 2.792670 6.087894 5.362644 11.697362 9.760216 10.313955 7.474197 8.396861 9.563972 8.164239 3.932484 2.195240 3.454728 3.445618 1.094040 2.178989 10.687387 2.584734 8.117584 10.203742 7.710241 4.362156 4.359308 0.000000 9.144025 4.660745 4.881907 4.697744 10.456632 8.259568 9.093220 6.287271 6.860987 8.652654 7.327706 3.437029 3.431734 3.914395 2.168009 2.170930 1.096334 8.738094 4.953387 6.327720 9.492369 7.206283 5.007954 2.528373 2.487980 0.000000 3.672589 11.333631 6.276034 6.872208 1.015363 3.358581 2.098860 4.859429 4.552967 2.707261 4.097902 8.295290 10.510283 9.110517 9.065994 11.133421 10.459449 5.133940 12.771213 5.517762 2.524918 4.839329 8.771023 8.669333 12.226881 11.143140 0.000000 2.247497 11.751763 6.160006 7.045556 1.017457 2.587031 2.075225 4.787176 3.980832 3.373191 4.535203 8.390153 10.761190 9.418085 8.901882 11.171878 10.303369 3.633536 13.136948 4.710898 3.723553 5.510385 9.278423 8.311047 12.247573 10.838365 1.760488 0.000000 2.052022 12.133041 6.222227 7.493908 4.519640 3.335695 4.430969 5.394846 3.974209 5.730308 6.129651 8.443754 10.868575 9.781808 8.323764 10.787029 9.576317 1.100001 13.313622 3.723812 6.606845 7.213263 10.069138 7.386449 11.739117 9.730595 5.490894 3.814317 0.000000 2.128172 10.684864 4.874511 6.157651 4.647449 2.768823 4.094920 4.248867 2.883987 5.135493 5.203660 7.010152 9.400938 8.365033 6.830177 9.278927 8.064678 1.107069 11.830627 2.417076 6.133651 6.225962 8.721689 5.891867 10.219956 8.222337 5.646769 4.259468 1.806103 0.000000 2.128054 10.675800 4.870177 6.151557 4.643961 2.765376 4.090391 4.243724 2.880479 5.129624 5.197469 7.005201 9.394037 8.357360 6.829535 9.275138 8.064069 1.107117 11.822194 2.416453 6.127482 6.219286 8.711704 5.895014 10.216502 8.224589 5.643154 4.257777 1.806224 1.808348 0.000000 12.288106 2.133505 7.413163 6.403054 12.741046 11.076738 11.389536 8.672233 9.796956 10.426334 9.050018 5.131738 2.775775 4.089908 5.193463 2.870689 4.228020 12.329871 1.107876 9.715195 10.872349 8.367543 4.539378 6.227248 2.377973 4.745683 13.125274 13.413671 13.410129 11.982779 11.838003 0.000000 12.292409 2.133536 7.415008 6.403363 12.742240 11.079774 11.390787 8.673779 9.800240 10.425907 9.049516 5.131873 2.775482 4.089934 5.193302 2.869957 4.227460 12.336577 1.107862 9.719804 10.870645 8.365347 4.539606 6.227120 2.376832 4.744866 13.125274 13.415802 13.417696 11.852662 11.982453 1.809066 0.000000 12.865767 2.047779 7.988206 6.820410 13.007718 11.571770 11.698392 9.122831 10.374387 10.594579 9.265972 5.724145 3.329312 4.428280 6.123408 3.958283 5.369710 13.070633 1.099977 10.445061 10.891210 8.439539 4.512461 7.211234 3.678289 6.050182 13.278439 13.765656 14.167808 12.704067 12.694187 1.804788 1.804692 0.000000 C14H15N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:19,18,17,15,16,11,10,14,9,12,8,13,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34OON2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s1;s5s6;s3;s6s8;s7;s8s10;s4;s2;s12s13;s12;s13;s15s16;s1;s2;s9;s10;s11;s14;s15;s16;s17;s5;s5;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1226942 0.1222385 0.1103955 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= 10440 NPrTT= 53745 LenC2= 8420 LenP2D= 26970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.779659262196 -855.867233100309 -0.087573838114 -855.970045749983 -0.102812649674 -855.969298537733 0.000747212250 -856.014511573040 -0.045213035307 -856.024939368230 -0.010427795189 -856.025918548793 -0.000979180564 -856.026218530123 -0.000299981330 -856.026289322949 -0.000070792826 -856.026405872351 -0.000116549402 -856.026403939916 0.000001932435 -856.026406350435 -0.000002410519 -856.026406373223 -0.000000022788 -856.026406430440 -0.000000057217 -856.026406441932 -0.000000011491 -856.026406442683 -0.000000000751 -856.026406442706 -0.000000000024 -856.026406442751 -0.000000000045 -856.026406443 18 8.519098143911e+02 -4.526707184987e+03 1.553732522646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065167. IVT= 168142 IEndB= 168142 NGot= 2818572288 MDV= 2522903942 LenX= 2522903942 LenY= 2522855101 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= 24310 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907249. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 2.60D+03 4.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.65D+02 7.36D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.10D+00 2.09D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.60D-03 4.09D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.87D-07 5.72D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.07D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.69D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.836 28.465 191.963 0.020 -0.119 80.919 1016.929 90.207 402.156 0.114 -0.455 121.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.800S Sat Sep 2 09:52:51 2017 -18.79951 -18.78564 -14.01952 -14.01740 -14.01344 -9.96250 -9.95923 -9.95804 -9.95568 -9.94605 -9.92328 -9.92171 -9.90633 -9.90496 -9.90262 -9.90114 -9.89904 -9.89340 -9.88906 -0.97357 -0.96106 -0.91837 -0.84975 -0.77921 -0.76144 -0.71153 -0.68558 -0.67983 -0.66555 -0.63537 -0.62563 -0.60556 -0.55727 -0.54342 -0.53740 -0.50385 -0.48628 -0.48459 -0.47099 -0.44373 -0.42621 -0.42387 -0.41732 -0.41592 -0.40718 -0.40110 -0.39465 -0.38212 -0.37420 -0.36555 -0.36416 -0.35685 -0.34879 -0.32875 -0.32339 -0.31640 -0.31343 -0.29479 -0.29152 -0.28268 -0.28003 -0.27363 -0.25769 -0.22131 -0.20680 -0.18686 -0.16561 -0.16107 -0.09518 -0.02771 -0.02418 -0.00801 0.02045 0.02974 0.04975 0.07222 0.08830 0.09557 0.10346 0.10771 0.11614 0.12292 0.12498 0.14192 0.14722 0.15486 0.16227 0.16472 0.16635 0.17203 0.17257 0.17476 0.17763 0.19019 0.19393 0.20319 0.22509 0.22736 0.23262 0.23603 0.24408 0.24998 0.25881 0.26939 0.27479 0.28182 0.29177 0.29257 0.29898 0.30273 0.30691 0.31223 0.32502 0.33534 0.33868 0.34687 0.35302 0.36208 0.36284 0.36560 0.37154 0.38174 0.38851 0.39557 0.39625 0.40255 0.40864 0.40872 0.41803 0.42169 0.42560 0.42614 0.43921 0.43934 0.44084 0.44508 0.45973 0.47761 0.48379 0.49770 0.49894 0.51610 0.52841 0.53649 0.57465 0.58896 0.60848 0.61664 0.62338 0.62981 0.64055 0.64602 0.65035 0.66401 0.66997 0.68182 0.70224 0.72508 0.74756 0.76876 0.78631 0.79419 0.79724 0.80838 0.84833 0.85984 0.87075 0.91200 0.93499 0.93719 0.94786 0.95886 0.96693 0.98332 1.01097 1.03280 1.03994 1.04413 1.04805 1.04920 1.06521 1.07348 1.07716 1.10221 1.11004 1.13497 1.15690 1.17348 1.20737 1.22722 1.26897 1.29193 1.31755 1.33697 1.42478 1.47300 1.48284 1.51887 1.57939 1.79024 1.79551 22.26454 22.28234 22.50991 22.51684 22.55164 22.55913 22.57351 22.59267 22.64942 22.65964 22.70178 22.71131 22.78177 22.78475 31.48214 31.51241 31.61612 41.55503 41.56413 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.314714 -0.271217 -0.116517 -0.131798 -0.667358 0.233779 0.314502 0.161814 -0.473170 -0.343728 -0.296454 0.208251 0.363647 -0.490095 -0.331509 -0.373940 -0.188417 -0.527308 -0.537077 0.260392 0.221621 0.274813 0.269008 0.269673 0.239196 0.218749 0.308541 0.342324 0.239372 0.227369 0.227454 0.219467 0.219440 0.243890 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 O O N N N C C C C C C C C C C C C C C -0.314714 -0.271217 -0.116517 -0.131798 -0.016494 0.233779 0.314502 0.161814 -0.212778 -0.122107 -0.021641 0.208251 0.363647 -0.221087 -0.061836 -0.134744 0.030332 0.166887 0.145720 0.00000 -9.96406373e-01 5.00677848e-01 1.81889247e-03 4.72835673e+02 2.84646415e+01 1.91962927e+02 1.97588628e-02 -1.18868541e-01 8.09187438e+01 -5.8447 -2.1115 0.0003 0.0005 0.0006 4.9810 20.5528 43.0092 48.8011 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 20.4426 42.9928 48.8003 80.7473 92.4532 121.4496 151.0092 164.3653 190.0538 201.0115 221.7809 229.1136 264.9312 270.9100 283.9834 296.8216 326.0720 374.9236 406.6194 412.4613 454.2311 458.3416 475.3039 488.4680 524.4775 526.2555 546.1398 566.0677 594.2115 633.4620 643.3268 691.9969 710.7128 740.6866 782.5855 788.9256 823.5420 825.1726 875.6777 884.0623 903.4995 907.1650 922.9621 965.0276 977.1924 977.4844 1001.2341 1010.1356 1023.7922 1078.1902 1109.8703 1111.6054 1117.0039 1129.5640 1150.3290 1151.1456 1167.5120 1182.7549 1220.0587 1242.1150 1270.9456 1279.6362 1337.5264 1340.4472 1394.0309 1398.0637 1430.6585 1437.3297 1439.4938 1453.4932 1464.1793 1466.1305 1466.5002 1474.7719 1475.5736 1520.2991 1573.1128 1575.0981 1603.4036 1611.9041 1631.5129 2956.4088 2963.9634 3042.4062 3052.7742 3123.1644 3124.5120 3125.7553 3129.1435 3162.6758 3166.8708 3171.9626 3174.5572 3177.6957 3553.1757 3702.5404 4.5010 4.6703 5.0503 3.8707 3.2373 4.9303 4.2140 3.5403 5.2363 1.7099 1.3668 4.0750 1.6683 3.4631 6.8034 3.4192 3.6025 3.9634 1.3396 5.5352 3.0384 2.8308 5.4210 5.9163 1.0903 5.5267 5.3136 4.3633 4.5092 4.0482 6.8556 1.9826 7.1040 3.5646 5.0322 1.4984 6.1843 1.4999 1.4942 1.4349 1.5722 5.2073 5.0155 1.3418 1.3176 5.9496 4.1247 3.4683 1.6061 1.5515 1.9507 1.2609 1.2605 1.5543 1.3726 1.3263 1.4862 1.3738 5.0876 4.2181 1.4531 1.4613 2.8921 11.2717 6.5810 4.6226 1.5467 1.4006 2.0954 3.0023 1.0490 2.1855 1.0653 1.1169 1.0846 3.8632 6.9087 6.6158 1.7627 6.5904 2.4723 1.0331 1.0325 1.1037 1.1042 1.0989 1.1001 1.0895 1.0877 1.0925 1.0909 1.0942 1.0919 1.0956 1.0445 1.1044 0.0011 0.0051 0.0071 0.0149 0.0163 0.0428 0.0566 0.0564 0.1114 0.0407 0.0396 0.1260 0.0690 0.1498 0.3233 0.1775 0.2257 0.3283 0.1305 0.5548 0.3694 0.3504 0.7216 0.8317 0.1767 0.9018 0.9338 0.8238 0.9381 0.9571 1.6717 0.5594 2.1142 1.1522 1.8158 0.5495 2.4712 0.6017 0.6751 0.6608 0.7562 2.5248 2.5173 0.7363 0.7413 3.3493 2.4362 2.0851 0.9919 1.0626 1.4157 0.9180 0.9266 1.1684 1.0702 1.0355 1.1936 1.1323 4.4620 3.8343 1.3830 1.4098 3.0484 11.9327 7.5350 5.3234 1.8652 1.7048 2.5583 3.7371 1.3249 2.7679 1.3498 1.4313 1.3914 5.2608 10.0732 9.6704 2.6700 10.0888 3.8774 5.3201 5.3442 6.0193 6.0628 6.3151 6.3279 6.2715 6.2749 6.4385 6.4459 6.4862 6.4835 6.5179 7.7694 8.9205 0.0235 5.4664 1.8301 1.3220 10.0273 2.5076 5.4909 1.4041 0.1490 0.2250 0.4571 4.6097 0.3634 6.6577 0.7934 2.1824 2.7207 25.3611 152.3343 2.9594 5.5394 1.6990 8.8429 2.1546 128.7436 5.3561 42.6450 1.6835 2.6079 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