Gaussian 09 GINC-KIMIK2062 CBGUSER 000036274 EM64L-G09RevD.01 5-May-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 239.60019999999986 0 1 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31778.inp" -scrdir="/scratch/" chk=000036274.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036274 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 12 12 12 14 14 14 15 15 15 16 8 11 23 12 13 24 11 13 11 16 13 16 17 9 10 18 10 19 20 21 22 14 15 17 25 26 27 28 29 30 1.7078 1.4587 1.4119 1.0142 1.451 1.4127 1.0142 1.3427 1.3424 1.3427 1.3429 1.3423 1.3427 1.1606 1.5031 1.5031 1.0857 1.5006 1.083 1.083 1.083 1.083 1.5305 1.5311 1.475 1.0971 1.0964 1.0964 1.0936 1.0977 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 12 12 13 11 11 13 2 2 2 9 10 8 8 10 10 19 8 8 9 9 21 2 2 4 3 3 3 14 14 15 3 3 4 12 12 12 25 25 26 12 12 12 28 28 29 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 23 23 13 24 24 13 16 16 9 10 18 18 18 19 20 19 20 20 21 22 21 22 22 4 5 5 14 15 17 15 17 17 4 6 6 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 123.8974 120.9591 115.1416 124.4055 119.7879 115.8064 113.334 113.3649 113.337 121.4706 121.5004 111.9713 115.7687 117.1592 117.7871 118.4165 117.7666 117.6631 114.5446 118.4263 117.6913 117.702 117.8314 114.5367 116.7254 116.6384 126.6362 108.4522 108.8025 109.4252 110.2901 110.044 109.7958 116.6922 116.6095 126.6984 111.3734 111.4758 111.2486 107.3453 107.3078 107.8816 114.4333 110.3537 111.3232 105.4022 107.7673 107.1509 116.6958 116.6746 126.6295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 7 7 17 17 12 12 1 1 -1 -2 180.0599 estimate D2E/DX2|estimate D2E/DX2 180.0171 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 11 11 11 23 23 23 8 8 23 23 13 13 13 24 24 24 12 12 24 24 13 13 11 11 16 16 11 11 16 16 13 13 2 2 18 18 2 2 18 18 19 19 20 20 3 3 3 15 15 15 17 17 17 3 3 3 14 14 14 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 10 18 9 10 18 4 5 4 5 14 15 17 14 15 17 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 19 20 19 20 21 22 21 22 21 22 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 155.7849 84.1291 -61.4106 -24.7429 -96.3986 118.0617 -0.0241 179.9625 -179.5242 0.4624 179.945 59.9595 -60.0024 0.1123 -119.8733 120.1648 -0.0215 179.9916 179.8173 -0.1696 -179.9992 0.0157 179.9981 -0.0164 179.9978 -0.0171 179.8912 0.0196 -179.9961 0.0185 -179.8919 -0.0202 141.6078 -3.3759 0.1094 -144.8743 3.2854 -141.537 147.145 2.3226 -143.7157 0.1455 -0.006 143.8552 59.5734 179.4414 -60.0938 178.6262 -61.5058 58.959 -60.0925 59.7755 -179.7597 -72.608 168.727 49.8814 168.5527 49.8876 -68.9579 47.1238 -71.5413 169.6131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7913 LenP2D= 25934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.44D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00295 0.00357 0.00801 0.01159 0.01219 0.01719 0.01784 0.02070 0.02419 0.02454 0.02484 0.02619 0.03094 0.03223 0.03395 0.03555 0.03957 0.04587 0.05262 0.05336 0.05566 0.05576 0.05723 0.05801 0.05892 0.06738 0.07838 0.09022 0.10379 0.10505 0.10570 0.14478 0.15568 0.15867 0.15973 0.15987 0.16004 0.16024 0.16034 0.16094 0.16302 0.17366 0.18505 0.19367 0.21066 0.22762 0.23284 0.24937 0.25017 0.25326 0.26335 0.27232 0.28256 0.29404 0.29744 0.30518 0.31648 0.32353 0.33765 0.34025 0.34074 0.34095 0.34327 0.34581 0.35230 0.35367 0.35548 0.35630 0.35651 0.35755 0.37123 0.38881 0.44235 0.45257 0.45307 0.46986 0.51865 0.52780 0.55387 0.56507 0.56710 0.57489 1.22439 RFO step: Lambda=-5.77291736D-09. 1 2 0.00033135 0.00000011 0.00000007 0.00000003 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 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 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 3.43592 2.73443 2.58070 1.93234 2.80052 2.59465 1.93185 2.58946 2.57755 2.62869 2.53753 2.62245 2.54587 2.25367 2.89814 2.89627 2.07107 2.90169 2.06589 2.06888 2.06423 2.06428 2.93687 2.93836 2.82868 2.08634 2.08137 2.08787 2.07916 2.08591 2.08619 2.17614 2.09599 2.01020 2.19994 2.07202 2.00797 2.00170 1.98245 1.97246 2.05518 2.08669 1.99945 2.05099 2.03770 2.05475 2.05215 2.07807 2.04717 1.99967 2.04424 2.05079 2.06320 2.08234 1.99327 2.08757 2.01942 2.17619 1.86965 1.94687 1.92457 1.92922 1.89029 1.90238 2.08393 2.00831 2.19092 1.94216 1.92160 1.91039 1.89001 1.90768 1.89118 1.91867 1.92220 1.90286 1.90703 1.91041 1.90254 2.02270 2.01891 2.24156 3.18478 3.13483 2.46992 1.25574 -1.29079 -0.71863 -1.93281 1.80384 0.00308 -3.13820 -3.09362 0.04829 -3.03887 1.13099 -0.98542 0.01169 -2.10164 2.06514 -0.03128 3.10235 -3.08476 0.04887 -3.09424 0.04700 3.09079 -0.04195 3.12190 -0.01936 3.12608 -0.01955 -3.12342 0.00965 -3.12153 0.02410 2.45813 -0.04764 -0.04605 -2.55182 -0.02730 -2.50256 2.50662 0.03136 -2.55226 0.00626 -0.01627 2.54225 1.03344 3.12914 -1.07695 -3.12530 -1.02960 1.04750 -1.04230 1.05340 3.13050 -1.04432 3.13666 1.04992 -3.12257 1.05841 -1.02833 1.08494 -1.01727 -3.10401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00050 0.00047 0.00051 0.00072 0.00069 0.00073 0.00013 0.00031 -0.00008 0.00009 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00011 -0.00008 -0.00004 0.00006 -0.00012 0.00007 0.00004 -0.00003 0.00007 -0.00003 -0.00006 0.00002 -0.00007 -0.00008 -0.00007 -0.00008 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00008 0.00001 0.00002 -0.00007 -0.00005 0.00005 -0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 -0.00005 -0.00009 -0.00004 -0.00003 -0.00007 -0.00002 0.00005 0.00012 0.00002 0.00010 0.00005 0.00008 0.00008 -0.00044 -0.00042 -0.00041 -0.00023 -0.00025 0.00025 0.00023 0.00003 -0.00005 0.00003 0.00006 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 0.00012 0.00013 0.00009 0.00010 0.00006 0.00008 0.00006 0.00008 0.00018 0.00019 0.00019 0.00016 0.00017 0.00017 0.00016 0.00016 0.00016 0.00012 0.00016 0.00015 0.00012 0.00017 0.00016 0.00012 0.00016 0.00015 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00009 0.00006 0.00000 -0.00007 -0.00009 0.00004 -0.00002 0.00005 -0.00006 -0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00045 0.00038 0.00047 0.00069 0.00062 0.00071 0.00017 0.00043 -0.00006 0.00020 0.00000 0.00003 0.00005 -0.00048 -0.00045 -0.00043 -0.00018 -0.00030 0.00029 0.00017 0.00015 -0.00013 -0.00001 0.00012 -0.00017 0.00010 0.00003 -0.00004 0.00005 -0.00007 -0.00004 0.00003 -0.00008 -0.00010 -0.00013 -0.00014 0.00015 0.00014 0.00010 0.00008 0.00004 0.00008 0.00001 0.00005 0.00014 0.00013 0.00014 0.00010 0.00009 0.00011 0.00009 0.00008 0.00009 0.00003 0.00006 0.00005 0.00005 0.00007 0.00007 0.00004 0.00006 0.00006 3.43593 2.73442 2.58070 1.93233 2.80053 2.59466 1.93185 2.58945 2.57754 2.62869 2.53754 2.62244 2.54587 2.25367 2.89813 2.89628 2.07107 2.90172 2.06589 2.06888 2.06423 2.06428 2.93685 2.93835 2.82869 2.08635 2.08137 2.08787 2.07916 2.08592 2.08619 2.17608 2.09601 2.01023 2.19993 2.07203 2.00794 2.00171 1.98246 1.97248 2.05527 2.08675 1.99945 2.05092 2.03761 2.05479 2.05213 2.07813 2.04711 1.99966 2.04424 2.05076 2.06315 2.08237 1.99331 2.08756 2.01944 2.17619 1.86966 1.94685 1.92459 1.92920 1.89032 1.90237 2.08393 2.00832 2.19091 1.94217 1.92161 1.91037 1.88999 1.90767 1.89119 1.91866 1.92219 1.90287 1.90702 1.91043 1.90254 2.02271 2.01892 2.24155 3.18474 3.13488 2.47038 1.25612 -1.29032 -0.71794 -1.93219 1.80455 0.00325 -3.13777 -3.09368 0.04849 -3.03887 1.13102 -0.98537 0.01121 -2.10208 2.06471 -0.03146 3.10205 -3.08448 0.04904 -3.09410 0.04687 3.09077 -0.04183 3.12172 -0.01927 3.12611 -0.01960 -3.12337 0.00958 -3.12157 0.02413 2.45805 -0.04774 -0.04617 -2.55196 -0.02715 -2.50243 2.50671 0.03144 -2.55222 0.00634 -0.01626 2.54230 1.03357 3.12926 -1.07681 -3.12519 -1.02950 1.04761 -1.04221 1.05348 3.13059 -1.04429 3.13672 1.04997 -3.12252 1.05849 -1.02826 1.08497 -1.01720 -3.10395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001567 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.796899e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 12 12 12 14 14 14 15 15 15 16 8 11 23 12 13 24 11 13 11 16 13 16 17 9 10 18 10 19 20 21 22 14 15 17 25 26 27 28 29 30 1.8182 1.447 1.3656 1.0226 1.482 1.373 1.0223 1.3703 1.364 1.391 1.3428 1.3877 1.3472 1.1926 1.5336 1.5326 1.096 1.5355 1.0932 1.0948 1.0923 1.0924 1.5541 1.5549 1.4969 1.104 1.1014 1.1049 1.1002 1.1038 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 12 12 13 11 11 13 2 2 2 9 10 8 8 10 10 19 8 8 9 9 21 2 2 4 3 3 3 14 14 15 3 3 4 12 12 12 25 25 26 12 12 12 28 28 29 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 23 23 13 24 24 13 16 16 9 10 18 18 18 19 20 19 20 20 21 22 21 22 22 4 5 5 14 15 17 15 17 17 4 6 6 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 124.6835 120.0911 115.1757 126.0475 118.7182 115.0485 114.6892 113.5862 113.0139 117.7534 119.5586 114.5599 117.5128 116.7514 117.7286 117.5793 119.0649 117.2943 114.5726 117.1266 117.5015 118.2125 119.3094 114.206 119.6091 115.7043 124.6866 107.1231 111.5476 110.2696 110.5363 108.3059 108.9985 119.4004 115.0676 125.5303 111.2776 110.0997 109.4572 108.2896 109.3018 108.3565 109.9315 110.1339 109.0258 109.265 109.4584 109.0077 115.8924 115.6753 128.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 7 17 12 1 -1 182.4744 -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 11 11 11 23 23 23 8 8 23 23 13 13 13 24 24 24 12 12 24 24 13 13 11 11 16 16 11 11 16 16 13 13 2 2 18 18 2 2 18 18 19 19 20 20 3 3 3 15 15 15 17 17 17 3 3 3 14 14 14 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 10 18 9 10 18 4 5 4 5 14 15 17 14 15 17 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 19 20 19 20 21 22 21 22 21 22 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 141.5162 71.9485 -73.9567 -41.1744 -110.7421 103.3527 0.1763 -179.8056 -177.2514 2.7667 -174.1144 64.8008 -56.4604 0.6699 -120.4149 118.324 -1.7925 177.7516 -176.7439 2.8002 -177.2872 2.693 177.089 -2.4036 178.8715 -1.1094 179.1113 -1.1203 -178.9588 0.5531 -178.8506 1.3806 140.8406 -2.7295 -2.6383 -146.2084 -1.5644 -143.3863 143.6185 1.7965 -146.2337 0.3585 -0.9323 145.6599 59.2116 179.2863 -61.7048 -179.0663 -58.9916 60.0173 -59.7192 60.3555 179.3644 -59.8352 179.7175 60.1559 -178.9101 60.6426 -58.919 62.1622 -58.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.60019999999986 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947737 0.000000 4.947337 4.690602 0.000000 4.388821 2.345521 2.345531 0.000000 2.603929 2.344420 4.092874 2.399469 0.000000 2.603552 4.092878 2.344409 2.399471 2.399554 0.000000 7.224333 4.865941 3.405760 3.461505 5.544492 4.956073 0.000000 6.305369 1.458734 5.006991 2.829308 3.715834 5.054085 4.415867 0.000000 7.493799 2.583896 6.408264 4.269849 4.901707 6.451289 5.220371 1.503088 0.000000 7.131957 2.584310 5.375631 3.484631 4.628875 5.726506 3.763953 1.503130 1.500621 0.000000 3.819936 1.411897 3.538292 1.342718 1.342714 2.680981 4.493532 2.533505 3.865680 3.449495 0.000000 6.301868 5.016231 1.451032 2.835613 5.056978 3.711841 2.635620 4.903338 6.187043 5.055412 4.176725 0.000000 3.819065 3.537710 1.412710 1.342398 2.680164 1.342305 3.796898 4.170324 5.602856 4.746236 2.243390 2.533340 0.000000 7.324825 6.545346 2.419430 4.327842 6.431576 4.737442 3.471609 6.398539 7.634340 6.453154 5.658028 1.530472 3.784659 0.000000 6.711756 4.744413 2.425291 2.926889 5.170503 4.269422 3.467358 4.433274 5.724176 4.858149 4.152392 1.531138 3.048071 2.512362 0.000000 1.707807 3.537722 3.537635 2.681016 1.342856 1.342750 5.653168 4.777269 6.067719 5.586827 2.244168 4.776096 2.243377 5.957056 5.126279 0.000000 6.706414 4.755614 2.388442 2.920914 5.171811 4.253991 1.160638 4.448225 5.513154 4.179703 4.155264 1.474982 3.029671 2.462791 2.459605 5.119770 0.000000 6.618825 2.119410 4.815415 2.866637 4.114131 5.146882 4.501831 1.085749 2.203881 2.219948 2.879766 4.559887 4.151596 6.001650 3.784792 5.038185 4.334228 0.000000 8.412521 3.464824 7.042141 5.010133 5.809167 7.278357 5.749795 2.224874 1.083040 2.222416 4.727612 6.658001 6.350499 8.042975 6.004788 6.958399 6.025808 2.480083 0.000000 7.470416 2.796008 7.044896 4.808677 4.953422 6.776907 5.929302 2.231932 1.083015 2.221226 4.144634 6.982181 6.097252 8.458647 6.625790 6.205243 6.279203 3.096672 1.822192 0.000000 6.853255 2.796795 5.413095 3.598803 4.493706 5.584056 3.646583 2.232102 2.221688 1.083041 3.477438 5.243685 4.729304 6.614290 5.346902 5.398407 4.223271 3.115757 3.100441 2.506910 0.000000 7.867028 3.464048 5.404828 3.859963 5.420231 6.179341 3.341196 2.223807 2.223127 1.083013 4.152448 4.798556 5.047480 6.068713 4.550361 6.246654 3.830895 2.502334 2.510807 3.101043 1.822111 0.000000 4.935104 1.014189 5.552770 3.235614 2.461033 4.615599 5.795457 2.163007 2.832105 3.208943 2.058825 5.988330 4.300247 7.512602 5.717034 3.791041 5.733374 2.879299 3.714638 2.675576 3.311039 4.195107 0.000000 4.946297 5.558456 1.014215 3.240409 4.625046 2.472183 4.144013 5.982761 7.391926 6.356410 4.307929 2.143907 2.066848 2.505372 3.184507 3.801846 3.149651 5.800643 8.046250 7.990803 6.329988 6.395209 6.360864 0.000000 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7.312716 7.037006 2.699994 4.768745 6.653771 4.754542 3.559547 7.098648 8.163502 6.726835 6.045184 2.208960 3.994224 1.104042 3.524967 6.013986 2.735652 7.158678 8.869859 8.710695 6.342487 6.511673 7.956330 2.500610 0.000000 8.407662 7.232520 3.408410 5.088216 7.327092 5.727924 3.531411 6.976935 8.017666 6.586074 6.454131 2.192007 4.670933 1.101412 2.789131 6.911979 2.721894 6.812376 8.533470 8.749705 6.457814 6.113657 8.227497 3.589293 1.787520 0.000000 7.382521 7.145804 2.693476 4.822870 6.748950 4.804773 4.523011 7.201411 8.459115 7.143986 6.135220 2.186302 4.034066 1.104851 2.788997 6.089084 3.433467 7.010508 9.069421 9.123954 6.998924 6.887878 8.068838 2.504933 1.801667 1.788932 0.000000 6.605287 4.116157 2.767499 2.486901 4.752068 4.222755 3.605031 3.813807 5.152998 4.129827 3.628565 2.189680 2.937570 3.510632 1.100245 4.871923 2.747554 3.345745 5.597826 5.985560 4.462976 3.899981 5.080356 3.683360 4.368038 3.802000 3.789555 0.000000 8.074322 5.749452 3.460817 4.021609 6.404526 5.496463 3.539848 5.235031 6.355824 5.151124 5.283297 2.194936 4.199053 2.804263 1.103816 6.375622 2.720645 4.761520 6.678509 7.258715 5.433861 4.592492 6.748636 4.171763 3.815067 2.585480 3.152121 1.797317 0.000000 7.017159 5.678335 2.757633 3.708709 5.763286 4.538210 4.538995 5.570583 6.944072 5.882753 4.921577 2.180751 3.492141 2.773188 1.103966 5.493136 3.437241 5.082144 7.391510 7.745291 6.098412 5.614416 6.593370 3.272906 3.794271 3.111134 2.549774 1.799590 1.797475 0.000000 0.4415299 0.3377134 0.2094388 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7892 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.63D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1176.00298184273 -1176.02296183985 -0.019979997117 -1176.27274732233 -0.249785482476 -1176.25194655765 0.020800764672 -1176.33746079891 -0.085514241251 -1176.34768069094 -0.010219892039 -1176.34805985209 -0.000379161141 -1176.34812365789 -0.000063805807 -1176.34812923424 -0.000005576348 -1176.34813815653 -0.000008922287 -1176.34813761157 0.000000544959 -1176.34813851752 -0.000000905954 -1176.34813863805 -0.000000120526 -1176.34813866571 -0.000000027661 -1176.34813866798 -0.000000002266 -1176.34813866806 -0.000000000085 -1176.34813866807 -0.000000000013 -1176.34813866810 -0.000000000022 -1176.34813867 18 1.172664977907e+03 -5.365048972996e+03 1.714070634769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.73293430e-01 5.98841772e-01 1.25253686e+00 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 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023101027 -0.039758062 -0.006763357 0.015137585 -0.017311457 -0.005121091 -0.036608262 -0.017484478 -0.006532980 0.008079976 0.008857414 0.001251712 -0.018473209 -0.019082297 -0.003253120 -0.002485477 -0.024808644 -0.004037338 -0.011374867 0.046857083 -0.051169204 -0.000175288 -0.027656508 0.013105613 -0.018685003 0.009675265 0.002761603 0.015905522 0.004607003 -0.015527426 -0.023768999 0.068747075 0.007595040 -0.004842656 0.002114894 0.010260319 0.060459832 0.013275271 0.004011833 0.009547716 -0.002981315 -0.004614497 0.005866538 0.018778750 0.017288072 0.010568360 0.022579921 0.004243213 0.012662200 -0.036246168 0.041628604 0.006017047 0.000010136 0.004356316 -0.001758581 0.004322001 0.005784400 -0.007525226 0.000551647 -0.003226572 0.000375731 -0.004066037 -0.005423440 0.007050537 0.001328100 -0.001031468 -0.006790824 -0.000077875 0.000482816 0.001812355 -0.005774328 -0.002622671 0.000510604 -0.001496401 -0.005609928 0.000324291 0.003724400 0.000828437 -0.001495752 -0.002406077 0.006011618 -0.005052568 -0.003156990 -0.005721048 0.006377393 0.003144604 0.000521132 0.001442051 -0.006266927 0.000523414 0.068747075 0.017433011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.36989810907 -1176.36992491688 -0.000026807806 -1176.36992490185 0.000000015032 -1176.36992496218 -0.000000060329 -1176.36992500913 -0.000000046957 -1176.36992501646 -0.000000007331 -1176.36992501676 -0.000000000297 -1176.36992501682 -0.000000000064 -1176.36992501683 -0.000000000005 -1176.36992502 9 1.171732792188e+03 -5.327754461892e+03 1.696027874347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 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 -100.700282 -14.051084 -14.043823 -14.021173 -14.015234 -14.014539 -14.012752 -10.028891 -10.026900 -10.025705 -10.014357 -9.954845 -9.953715 -9.926223 -9.914696 -9.909447 -9.905611 -9.179349 -7.005258 -6.991897 -6.990389 -0.971102 -0.910570 -0.886811 -0.844911 -0.835583 -0.823938 -0.776060 -0.761180 -0.748155 -0.657719 -0.628801 -0.620681 -0.597545 -0.563550 -0.550389 -0.531720 -0.519351 -0.489955 -0.472604 -0.451151 -0.444661 -0.442014 -0.426712 -0.405080 -0.399411 -0.378019 -0.373304 -0.368277 -0.366090 -0.346753 -0.341472 -0.338975 -0.329173 -0.324037 -0.308305 -0.302893 -0.295734 -0.281068 -0.274682 -0.267305 -0.257130 -0.232652 -0.229794 -0.226736 -0.217228 -0.068404 -0.058782 -0.026451 -0.017876 -0.010252 0.046662 0.051700 0.058057 0.063934 0.084842 0.091206 0.092543 0.096347 0.099693 0.109087 0.112471 0.120274 0.121880 0.145665 0.151364 0.162437 0.164436 0.171053 0.180474 0.189721 0.198580 0.208101 0.212290 0.221024 0.223525 0.235092 0.240445 0.250836 0.253476 0.266350 0.269347 0.270802 0.276652 0.285249 0.294026 0.298511 0.307055 0.311541 0.320603 0.325283 0.340722 0.345566 0.352760 0.358601 0.362575 0.376311 0.382197 0.396076 0.402660 0.404910 0.412589 0.416978 0.422316 0.442954 0.455289 0.475502 0.479592 0.493372 0.500881 0.539792 0.545185 0.557054 0.563368 0.584144 0.595566 0.614049 0.630222 0.636056 0.647861 0.664277 0.682473 0.692566 0.707253 0.721394 0.744889 0.760510 0.767504 0.791019 0.799031 0.806381 0.819980 0.824749 0.844382 0.861605 0.894421 0.919589 0.932629 0.962736 0.969660 0.996342 1.023192 1.037062 1.043581 1.056932 1.076586 1.107626 1.108454 1.124129 1.132599 1.140374 1.180365 1.194912 1.230740 1.246159 1.252041 1.275357 1.330208 1.354275 1.372090 1.431491 1.494455 1.577477 5.879952 5.902506 5.910270 8.833290 22.379506 22.430439 22.434596 22.449843 22.465505 22.572279 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74385 1.22399 0.97498 1.00969 1.09698 0.90665 1.79862 1.78759 1.80098 0.22743 0.22840 0.22784 0.87295 0.73072 0.89621 0.86356 0.66827 0.95167 1.15909 0.83121 0.82483 0.70030 0.99011 0.96419 1.17724 0.16555 0.07923 0.44272 1.15911 0.83112 0.81891 0.74469 0.95249 0.97790 1.19018 0.09448 0.15718 0.46318 1.15963 0.83040 0.87828 0.72550 0.95708 1.06549 0.94638 0.00928 0.19691 0.32706 1.15970 0.83038 0.88272 0.72714 1.12453 0.89710 0.92659 0.28495 -0.11500 0.29910 1.15970 0.83037 0.88247 0.72969 0.96320 1.04990 0.93425 -0.02976 0.18867 0.30824 1.16044 0.82960 0.95200 0.76273 0.82966 0.94622 0.93295 0.22222 0.19103 0.19650 1.17422 0.81442 0.73698 0.47429 0.93330 0.77476 0.92318 0.12204 0.01998 0.16617 1.17423 0.81439 0.73109 0.61186 0.87877 0.88913 0.91052 0.14426 0.16784 0.20356 1.17426 0.81441 0.73931 0.58342 0.86674 0.90555 0.89849 0.09815 0.17676 0.17327 1.17442 0.81428 0.78764 0.22609 0.87962 0.87608 0.78441 0.16253 0.01358 0.18326 1.17442 0.81401 0.74065 0.48436 0.86071 0.80025 0.88565 -0.03205 -0.01336 0.01345 1.17441 0.81429 0.78730 0.21605 0.87561 0.88061 0.78644 -0.01128 0.18077 0.18633 1.17424 0.81427 0.72406 0.73171 0.84936 0.92546 0.93850 0.13354 0.23107 0.21328 1.17424 0.81429 0.72608 0.71268 0.95765 0.92067 0.83358 0.23651 0.19003 0.11601 1.17442 0.81425 0.77031 0.50714 0.88144 0.84459 0.79701 0.22194 0.07802 0.21329 1.17468 0.81368 0.78834 0.33352 0.78096 0.86439 0.85003 0.20688 0.16095 0.16714 0.51637 0.22311 0.51261 0.24814 0.51147 0.24789 0.50991 0.23326 0.51234 0.23923 0.48804 0.17704 0.48694 0.16917 0.50816 0.25090 0.50822 0.24614 0.50817 0.26136 0.50537 0.21644 0.50900 0.26819 0.50869 0.27033 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 Cl N N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.010371 -0.334471 -0.389267 -0.096007 -0.017211 -0.016721 -0.023339 -0.139338 -0.525645 -0.430359 0.098096 0.271911 0.109467 -0.735486 -0.681765 -0.302410 -0.140566 0.260524 0.239247 0.240634 0.256831 0.248429 0.334915 0.343886 0.240938 0.245639 0.230465 0.278191 0.222804 0.220978 0.00000 1.09460775e+00 8.81381610e-01 1.21666420e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7822 2.2402 3.0925 4.7247 -93.4455 -115.7920 -108.9226 -19.0841 4.9265 5.3167 12.6079 -9.7386 -2.8692 -19.0841 4.9265 5.3167 88.1211 94.9866 1.8470 16.3842 28.6675 13.5670 8.5441 10.9185 20.1760 12.2674 -3038.3420 -3193.1648 -440.4513 -303.0344 -31.7798 -253.7719 9.0240 -47.3761 -30.9466 -1056.6114 -628.1167 -610.1130 6.7211 -8.8840 -73.2668 0 -1176.369925 5.812E-9 7.522E-6 9.3736283,-7.2404325,-2.1331958,-14.188535,3.6627654,3.9528068 C01 [X(C10H13Cl1N6)] 1.0946078 0.8813816 1.2166642 @ 0.000001884 -0.000005118 -0.000011977 -0.000001316 -0.000003160 0.000000350 0.000005257 0.000002238 0.000018687 -0.000001501 -0.000010586 -0.000015965 0.000008315 0.000004577 -0.000015376 0.000002578 0.000010309 -0.000009648 -0.000002370 0.000012297 -0.000002039 -0.000011890 -0.000021225 -0.000020210 0.000000974 0.000015827 0.000017797 0.000002820 -0.000002290 0.000002865 0.000002318 -0.000005649 0.000026512 0.000005870 0.000004541 -0.000007780 -0.000000215 -0.000001303 0.000004784 -0.000005902 0.000007186 0.000005781 -0.000003021 -0.000011493 0.000000796 0.000002388 -0.000003416 -0.000006923 0.000003423 -0.000003271 0.000007886 -0.000000482 0.000002068 0.000000621 -0.000009667 -0.000001198 0.000002658 -0.000000216 -0.000004806 -0.000000644 -0.000003780 0.000002799 0.000000773 -0.000001119 0.000001110 0.000007799 0.000003099 -0.000003658 -0.000002352 0.000000003 0.000000038 -0.000014010 0.000004551 0.000005160 -0.000000932 0.000001248 0.000004952 0.000003945 0.000000008 -0.000000112 0.000000740 -0.000002392 0.000000931 0.000000178 -0.000001426 0.000003959 0.000004841 0.000000561 -0.000000706 0.000000843 239.60019999999986 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036274 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.60019999999986 0 1 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1182.inp" -scrdir="/scratch/" chk=000036274-Freq.chk nprocshared=8 mem=31GB #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 000036274 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000045 0.114857 0.031574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341917e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.6239020050 204 472 204 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.60019999999986 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023517 0.000000 5.019192 4.722207 0.000000 4.528178 2.364703 2.363133 0.000000 2.690973 2.334067 4.105606 2.445847 0.000000 2.691373 4.110201 2.329296 2.446683 2.422204 0.000000 7.459702 4.989159 3.510264 3.579949 5.688547 5.088541 0.000000 6.393153 1.447000 5.099560 2.866082 3.710385 5.102413 4.565376 0.000000 7.472607 2.551983 6.401676 4.232008 4.814131 6.391370 5.171883 1.533632 0.000000 7.138036 2.575045 5.216614 3.330037 4.560432 5.598611 3.637711 1.532639 1.535508 0.000000 3.965470 1.365646 3.573481 1.370281 1.391043 2.745691 4.611186 2.491537 3.758010 3.315430 0.000000 6.432818 5.146436 1.481973 2.914954 5.148711 3.748627 2.688831 5.103912 6.301561 4.965423 4.280740 0.000000 3.958694 3.566799 1.373031 1.363981 2.733876 1.387738 3.891214 4.225746 5.560985 4.585504 2.302063 2.544844 0.000000 7.380331 6.683199 2.442902 4.409775 6.491894 4.721765 3.486639 6.638127 7.781253 6.384973 5.756555 1.554123 3.777223 0.000000 7.003902 5.074895 2.511304 3.145071 5.449134 4.441539 3.512358 4.813990 6.094768 4.929889 4.430931 1.554913 3.184698 2.555092 0.000000 1.818209 3.522825 3.521237 2.710235 1.342805 1.347217 5.781202 4.777113 5.968708 5.472504 2.287559 4.822457 2.280933 5.956733 5.335604 0.000000 6.868550 4.855498 2.444155 2.994192 5.262077 4.318706 1.192590 4.603177 5.524306 4.047215 4.236760 1.496873 3.060934 2.473314 2.484712 5.182054 0.000000 6.831379 2.147849 5.164853 3.097474 4.213696 5.392607 4.856042 1.095965 2.259658 2.249950 2.969255 5.029802 4.422903 6.544219 4.411246 5.185575 4.734255 0.000000 8.445077 3.446022 7.193767 5.075765 5.766230 7.327782 5.809572 2.259943 1.093220 2.276816 4.681498 6.949098 6.430842 8.403391 6.552909 6.932539 6.183891 2.548962 0.000000 7.309671 2.732496 6.887443 4.671941 4.761718 6.570186 5.740221 2.259494 1.094802 2.257903 3.953199 6.957176 5.925482 8.434049 6.912750 5.977064 6.145690 3.152836 1.840962 0.000000 6.721726 2.759602 4.943551 3.226201 4.317048 5.220252 3.237969 2.251419 2.266463 1.092341 3.217577 4.824881 4.307714 6.175968 5.129282 5.116884 3.771604 3.131384 3.168710 2.554007 0.000000 7.934892 3.471067 5.327305 3.764645 5.400994 6.126578 3.294881 2.255760 2.278871 1.092369 4.071284 4.770117 4.953953 6.088763 4.598664 6.195404 3.778311 2.530583 2.601345 3.162424 1.834388 0.000000 4.971162 1.022553 5.573965 3.258369 2.426795 4.615159 5.934671 2.150147 2.822508 3.281906 2.024522 6.115639 4.326504 7.640367 6.051598 3.756689 5.840197 2.831433 3.661515 2.671730 3.428770 4.257699 0.000000 4.961944 5.569684 1.022289 3.255028 4.605344 2.417154 4.229086 6.064103 7.359058 6.181037 4.329920 2.167313 2.029494 2.501067 3.268262 3.750806 3.190446 6.153448 8.182252 7.785201 5.828339 6.314633 6.353653 0.000000 7.312715 7.037005 2.699994 4.768744 6.653770 4.754542 3.559547 7.098647 8.163502 6.726834 6.045184 2.208959 3.994224 1.104041 3.524967 6.013986 2.735652 7.158678 8.869859 8.710694 6.342487 6.511672 7.956330 2.500609 0.000000 8.407662 7.232519 3.408410 5.088216 7.327091 5.727924 3.531410 6.976934 8.017666 6.586074 6.454131 2.192007 4.670933 1.101412 2.789130 6.911979 2.721894 6.812376 8.533469 8.749705 6.457815 6.113657 8.227497 3.589293 1.787520 0.000000 7.382520 7.145803 2.693476 4.822869 6.748949 4.804773 4.523011 7.201410 8.459114 7.143986 6.135219 2.186301 4.034066 1.104851 2.788996 6.089083 3.433466 7.010507 9.069421 9.123954 6.998924 6.887877 8.068838 2.504932 1.801666 1.788931 0.000000 6.605287 4.116156 2.767499 2.486901 4.752067 4.222755 3.605031 3.813806 5.152998 4.129827 3.628565 2.189680 2.937570 3.510632 1.100246 4.871922 2.747553 3.345744 5.597825 5.985560 4.462976 3.899981 5.080356 3.683360 4.368038 3.802000 3.789555 0.000000 8.074322 5.749452 3.460818 4.021610 6.404526 5.496463 3.539849 5.235031 6.355824 5.151125 5.283297 2.194936 4.199054 2.804263 1.103816 6.375622 2.720645 4.761520 6.678509 7.258716 5.433861 4.592492 6.748637 4.171763 3.815066 2.585479 3.152120 1.797317 0.000000 7.017159 5.678335 2.757633 3.708709 5.763285 4.538210 4.538995 5.570583 6.944072 5.882754 4.921577 2.180751 3.492141 2.773187 1.103966 5.493136 3.437241 5.082144 7.391510 7.745291 6.098413 5.614416 6.593371 3.272905 3.794270 3.111133 2.549773 1.799590 1.797475 0.000000 C10H13ClN6 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 0 239.60019999999986 AuxInfo=1/0/N:14,15,9,10,17,8,16,11,13,12,1,7,2,5,6,4,3/E:(1,2)(3,4)/CRV:5.2,7.3,8.3,9.3,12.1,14.2,15.2,16.2/rA:30ClNNN2N2N2N1CCCC3CC3CCC3C2HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8s9;s2s4s5;s3;s3s4s6;s12;s12;s1s5s6;s7s12;s8;s9;s9;s10;s10;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415300 0.3377134 0.2094388 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= 44351 LenC2= 7892 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.63D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1176.04901836036 -1176.03708473810 0.011933622266 -1176.26968814198 -0.232603403886 -1176.24675213038 0.022936011604 -1176.35387802090 -0.107125890523 -1176.36912388804 -0.015245867143 -1176.36985667477 -0.000732786727 -1176.36996644222 -0.000109767450 -1176.36997601002 -0.000009567798 -1176.36992685447 0.000049155550 -1176.36992512804 0.000001726435 -1176.36992750371 -0.000002375678 -1176.36992747023 0.000000033484 -1176.36992752859 -0.000000058359 -1176.36992753543 -0.000000006843 -1176.36992753578 -0.000000000347 -1176.36992753582 -0.000000000045 -1176.36992753581 0.000000000015 -1176.36992754 18 1.171732753711e+03 -5.327754398765e+03 1.696027815513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 3.37D+02 8.14D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.03D+02 2.63D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.07D+00 1.40D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 8.74D-04 4.62D-03. 65 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 2.01D-07 4.38D-05. 10 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 1.80D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 9.29D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.125 6.750 186.497 1.582 -0.583 101.203 322.495 12.111 347.255 -0.541 -5.257 175.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387.800S Fri May 5 03:54:07 2017 -100.70028 -14.05107 -14.04382 -14.02118 -14.01524 -14.01454 -14.01277 -10.02889 -10.02690 -10.02571 -10.01436 -9.95483 -9.95372 -9.92622 -9.91469 -9.90946 -9.90560 -9.17935 -7.00526 -6.99189 -6.99039 -0.97111 -0.91057 -0.88681 -0.84491 -0.83558 -0.82394 -0.77606 -0.76118 -0.74816 -0.65772 -0.62880 -0.62068 -0.59755 -0.56355 -0.55039 -0.53172 -0.51935 -0.48996 -0.47260 -0.45115 -0.44466 -0.44202 -0.42672 -0.40508 -0.39941 -0.37802 -0.37330 -0.36828 -0.36610 -0.34675 -0.34148 -0.33898 -0.32917 -0.32405 -0.30831 -0.30290 -0.29574 -0.28106 -0.27467 -0.26730 -0.25713 -0.23265 -0.22980 -0.22674 -0.21723 -0.06841 -0.05878 -0.02646 -0.01787 -0.01025 0.04666 0.05169 0.05807 0.06394 0.08485 0.09122 0.09254 0.09636 0.09970 0.10909 0.11247 0.12028 0.12188 0.14566 0.15135 0.16243 0.16443 0.17104 0.18045 0.18972 0.19859 0.20812 0.21229 0.22102 0.22351 0.23509 0.24049 0.25084 0.25348 0.26636 0.26934 0.27082 0.27665 0.28525 0.29402 0.29853 0.30706 0.31154 0.32060 0.32529 0.34074 0.34557 0.35278 0.35860 0.36256 0.37629 0.38217 0.39605 0.40266 0.40492 0.41261 0.41698 0.42231 0.44295 0.45532 0.47550 0.47958 0.49337 0.50087 0.53979 0.54520 0.55706 0.56339 0.58414 0.59555 0.61407 0.63023 0.63603 0.64788 0.66429 0.68248 0.69253 0.70726 0.72143 0.74493 0.76051 0.76747 0.79106 0.79902 0.80638 0.81999 0.82475 0.84440 0.86160 0.89442 0.91960 0.93264 0.96272 0.96968 0.99636 1.02320 1.03706 1.04361 1.05693 1.07662 1.10763 1.10845 1.12413 1.13260 1.14036 1.18037 1.19492 1.23074 1.24617 1.25205 1.27537 1.33030 1.35429 1.37209 1.43154 1.49449 1.57749 5.87993 5.90245 5.91027 8.83327 22.37950 22.43044 22.43459 22.44985 22.46550 22.57228 22.58258 22.60492 22.60770 22.61820 31.45687 31.47015 31.49071 31.50521 31.53759 31.56445 217.73802 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 Cl N N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.010434 -0.334530 -0.389099 -0.096112 -0.017259 -0.016746 -0.023302 -0.139060 -0.525680 -0.430422 0.098153 0.271785 0.109424 -0.735425 -0.681854 -0.302267 -0.140578 0.260416 0.239248 0.240641 0.256823 0.248441 0.334908 0.343838 0.240932 0.245644 0.230460 0.278203 0.222849 0.221008 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 Cl N N N N N N C C C C C C C C C C -0.010434 0.000377 -0.045260 -0.096112 -0.017259 -0.016746 -0.023302 0.121356 -0.045792 0.074841 0.098153 0.271785 0.109424 -0.018390 0.040205 -0.302267 -0.140578 0.00000 1.47550202e+00 -7.76175112e-03 1.13092631e+00 1.92125019e+02 6.75010276e+00 1.86496870e+02 1.58226705e+00 -5.83073099e-01 1.01202624e+02 -4.6378 0.0016 0.0019 0.0026 4.9331 6.7884 33.1621 47.6421 61.1998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1392 47.6225 61.1497 62.2727 81.1941 121.5642 147.8378 173.3040 175.8693 184.6681 199.8209 224.1171 227.5310 262.1953 290.1703 298.3812 337.0245 366.1675 404.2150 409.9038 453.9593 505.7739 532.3767 548.2213 586.0013 598.8207 646.4023 648.3856 692.4010 706.0210 711.0945 756.3284 792.8646 807.0694 829.8171 850.3143 888.9032 916.5029 927.4628 937.3339 975.2392 1005.2547 1019.8649 1057.7591 1064.4932 1071.8234 1102.0104 1157.7793 1161.4706 1169.9845 1195.7128 1198.5578 1209.4864 1241.4521 1243.1940 1345.0278 1365.1653 1371.6292 1375.3992 1395.0297 1435.3212 1451.0465 1462.3901 1468.2406 1474.6263 1479.5527 1493.6360 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0.6704 1.7127 3.1670 1.3214 1.5503 0.8362 1.3515 1.3118 0.8243 0.8336 0.8890 2.1240 0.9323 2.5604 1.1509 2.0502 2.1064 3.2847 3.4509 2.3964 1.9570 2.1610 2.3952 1.6235 1.9787 1.4303 1.3258 1.3203 1.6950 1.3877 1.3535 2.5957 1.4398 3.3712 13.1789 10.4622 35.6683 5.4737 5.4851 6.2119 6.2265 5.9887 6.1618 6.2948 6.1146 6.3407 6.7514 6.8617 7.9604 8.0060 2.6054 1.1985 2.3753 0.1556 0.3128 0.5978 0.4183 0.2439 1.3181 3.7296 2.4898 0.1951 2.0830 0.3795 16.2206 1.5500 2.5425 3.8419 1.0702 2.5731 0.3774 5.0981 94.9071 3.0115 9.4717 65.9834 4.2811 22.5124 9.0870 0.1110 10.8205 0.2339 34.8519 19.5967 13.9205 33.6633 16.6869 20.6886 4.1270 7.0849 10.0874 25.5674 1.0240 40.3377 7.3065 1.9569 0.6577 37.7383 8.1623 23.3950 61.6122 201.7239 43.9109 4.9178 17.8321 307.3069 50.8412 68.2920 81.5355 62.5053 6.1773 18.0943 37.0335 40.7579 17.4369 137.6816 4.2413 159.4840 1192.8926 363.1262 1.6143 11.9440 24.9415 12.0392 22.8300 12.7850 24.2714 16.7681 3.2198 5.1941 7.6077 15.6638 80.8986 59.3482 17 7 7 7 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