Gaussian 09 GINC-KIMIK2069 CBGUSER 000195111 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.12249999999995 0 1 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14656.inp" -scrdir="/scratch/" chk=000195111.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195111 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 4 13 10 11 12 13 14 14 14 27 28 7 8 9 15 10 13 16 11 17 18 12 19 20 21 22 23 24 25 26 1.386 1.4164 1.4964 1.5017 1.502 1.3271 1.4382 1.3609 1.3945 1.0148 1.014 1.5617 1.5449 1.5424 1.1105 1.56 1.4841 1.122 1.5482 1.104 1.1028 1.547 1.106 1.103 1.1117 1.1084 1.1083 1.1089 1.108 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 10 10 11 13 1 14 14 27 7 7 7 8 8 9 6 6 6 10 10 13 6 6 6 11 11 17 6 6 6 12 12 19 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 3 3 3 4 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 11 12 12 14 14 27 28 28 8 9 15 9 15 15 10 13 16 13 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 7 7 4 5 5 107.4961 109.1771 108.6635 108.9987 104.5185 106.02 115.1662 115.5916 113.6539 107.159 109.8235 109.8935 108.8376 110.5795 110.4819 108.2643 111.0503 108.2455 112.3994 109.0065 107.7792 108.7423 109.8811 110.8472 110.581 110.8805 105.8951 109.018 110.5449 110.1776 110.3066 110.7854 105.9878 111.4641 108.2758 108.7148 111.4098 110.1338 106.6823 111.7187 108.4315 108.057 111.0366 110.916 106.4803 111.5131 108.3237 108.2373 111.155 110.7213 106.7126 110.9023 115.0092 134.0883 111.0538 122.0128 126.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 4 4 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 13 13 1 1 27 27 28 28 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 8 8 8 15 15 15 6 6 6 13 13 13 16 16 16 6 6 10 10 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 3 7 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 1 7 4 5 3 5 3 4 3 4 10 13 16 10 13 16 10 13 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 2 21 22 2 21 22 2 21 22 1 3 1 3 1 3 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 0.3032 0.3413 -179.7876 -56.3144 -179.1974 65.2672 62.4544 -60.4286 -175.964 60.477 -62.2089 -177.2437 -58.0827 179.2314 64.1966 -59.162 178.2103 62.8647 59.719 -62.9087 -178.2543 -0.7931 179.3694 1.0087 -173.8569 -0.8067 173.7621 -22.5172 163.4624 -158.2863 27.6933 62.6689 -173.4833 -55.3592 -55.3992 68.4486 -173.4274 -177.1351 -53.2872 64.8368 -59.0575 179.7817 63.0801 59.6506 -61.5103 -178.2118 -178.815 60.0241 -56.6775 58.8941 -62.5181 -179.3322 -58.1284 -179.5406 63.6452 -179.7223 58.8655 -57.9486 -4.7646 116.3066 -125.5189 -127.7984 -6.7272 111.4473 112.7767 -126.1521 -7.9775 96.503 -83.6645 -142.041 37.7915 -21.903 157.9295 -1.454 119.7325 -122.0791 119.2766 -119.5368 -1.3485 -123.5713 -2.3848 115.8036 -1.3332 119.6563 -121.9149 120.2239 -118.7866 -0.3578 -122.7376 -1.7481 116.6807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5937 LenP2D= 20565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00564 0.00592 0.00940 0.01010 0.01550 0.01593 0.01806 0.02122 0.02205 0.02526 0.03373 0.03561 0.03943 0.04237 0.04345 0.04505 0.04576 0.04662 0.04801 0.05118 0.05137 0.05453 0.05566 0.05680 0.06749 0.07523 0.07599 0.07668 0.07983 0.08188 0.08482 0.08590 0.09156 0.09193 0.09509 0.09669 0.11366 0.13067 0.14503 0.15856 0.16052 0.17519 0.18435 0.19953 0.24057 0.24809 0.24907 0.25172 0.25484 0.26729 0.27088 0.27486 0.30130 0.30871 0.31092 0.31733 0.32391 0.32572 0.32671 0.32701 0.32757 0.32777 0.32808 0.33037 0.33233 0.33253 0.33362 0.33515 0.33790 0.36974 0.41339 0.43782 0.45227 0.47018 0.48631 0.52057 0.62936 RFO step: Lambda=-4.39096113D-07. 1 2 3 0.00169428 0.00000159 0.00000000 0.00000141 0.00000088 0.00000088 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.81724 2.65166 2.80567 2.82458 2.82691 2.51951 2.66638 2.57833 2.59225 1.91812 1.91842 2.97468 2.93632 2.93204 2.08692 2.99830 2.81961 2.09148 2.97436 2.09063 2.09131 2.97152 2.08700 2.09032 2.08483 2.08685 2.08862 2.08758 2.08832 2.08662 1.86224 1.91825 1.91010 1.91280 1.81409 1.76860 2.07425 2.10305 2.10571 1.87246 1.92522 1.90757 1.90756 1.92258 1.92771 1.86684 1.96895 1.87200 1.96336 1.92768 1.86353 1.88815 1.90338 1.92297 1.93712 1.94130 1.87089 1.88704 1.92429 1.90363 1.93448 1.93815 1.87636 1.94641 1.88768 1.89736 1.91796 1.92015 1.89317 1.93922 1.88085 1.88399 1.94090 1.94051 1.87561 1.94133 1.87842 1.88159 1.94409 1.93618 1.87940 1.96237 2.05304 2.26778 2.01748 2.10788 2.15782 -0.00153 0.00303 -3.13530 -0.97155 -3.08243 1.14848 1.12988 -0.98100 -3.03328 1.09319 -1.03719 -3.05804 -1.00660 -3.13698 1.12535 -1.01241 3.13673 1.11392 1.09234 -1.04171 -3.06452 -0.00309 3.13473 0.00210 -3.14048 -0.00031 -3.14088 -0.01206 3.12846 -3.13379 0.00673 1.12605 -2.98930 -0.94223 -0.95012 1.21770 -3.01840 -3.07277 -0.90494 1.14214 -1.01784 -3.12652 1.10772 1.06968 -1.03900 -3.08795 -3.09255 1.08196 -0.96699 1.06543 -1.05185 -3.10835 -0.98924 -3.10652 1.12017 -3.10709 1.05881 -0.99769 -0.12850 1.96461 -2.23524 -2.29974 -0.20663 1.87670 1.90318 -2.28689 -0.20356 1.67933 -1.45833 -2.49005 0.65548 -0.37274 2.77279 -0.06509 2.02999 -2.16388 2.02248 -2.16563 -0.07631 -2.17933 -0.08425 2.00507 -0.07439 2.02118 -2.16866 2.03656 -2.15104 -0.05770 -2.16217 -0.06660 2.02674 0.00023 0.00015 -0.00003 0.00001 0.00001 -0.00001 -0.00011 0.00010 0.00010 -0.00005 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00005 -0.00010 0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00001 0.00002 0.00000 0.00015 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00007 -0.00003 -0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00006 -0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00027 -0.00003 -0.00009 -0.00007 -0.00006 0.00000 -0.00009 0.00005 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00003 0.00003 0.00011 -0.00005 0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 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0.00128 0.00069 0.00125 0.00066 0.00130 0.00071 -0.00180 -0.00202 -0.00197 -0.00200 -0.00222 -0.00218 -0.00195 -0.00217 -0.00213 -0.00205 -0.00221 -0.00225 -0.00231 -0.00247 -0.00251 -0.00208 -0.00224 -0.00228 2.81760 2.65206 2.80562 2.82459 2.82694 2.51949 2.66609 2.57846 2.59237 1.91804 1.91834 2.97488 2.93648 2.93214 2.08694 2.99848 2.81939 2.09152 2.97446 2.09059 2.09122 2.97161 2.08696 2.09024 2.08482 2.08684 2.08862 2.08755 2.08831 2.08663 1.86216 1.91834 1.91026 1.91287 1.81449 1.76864 2.07422 2.10289 2.10591 1.87244 1.92519 1.90751 1.90766 1.92261 1.92768 1.86669 1.96926 1.87176 1.96327 1.92768 1.86367 1.88809 1.90334 1.92316 1.93691 1.94123 1.87108 1.88693 1.92416 1.90378 1.93442 1.93801 1.87664 1.94624 1.88780 1.89774 1.91755 1.92002 1.89339 1.93904 1.88089 1.88431 1.94069 1.94034 1.87584 1.94119 1.87848 1.88189 1.94390 1.93606 1.87953 1.96211 2.05330 2.26778 2.01737 2.10812 2.15770 -0.00186 0.00406 -3.13476 -0.97063 -3.08099 1.14938 1.13103 -0.97932 -3.03214 1.09443 -1.03560 -3.05690 -1.00566 -3.13569 1.12620 -1.01125 3.13818 1.11503 1.09375 -1.04001 -3.06315 -0.00431 3.13407 0.00313 -3.13895 -0.00073 3.14137 -0.01211 3.12895 -3.13391 0.00714 1.12708 -2.98829 -0.94101 -0.94919 1.21863 -3.01727 -3.07175 -0.90393 1.14336 -1.01683 -3.12520 1.10872 1.07068 -1.03768 -3.08695 -3.09149 1.08333 -0.96593 1.06666 -1.05040 -3.10727 -0.98802 -3.10508 1.12124 -3.10597 1.06015 -0.99671 -0.13027 1.96261 -2.23729 -2.30175 -0.20886 1.87441 1.90104 -2.28926 -0.20598 1.68061 -1.45763 -2.48880 0.65614 -0.37144 2.77350 -0.06689 2.02798 -2.16585 2.02047 -2.16785 -0.07849 -2.18128 -0.08642 2.00294 -0.07644 2.01898 -2.17091 2.03425 -2.15351 -0.06021 -2.16426 -0.06884 2.02446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000035 0.007556 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.349958e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 4 13 10 11 12 13 14 14 14 27 28 7 8 9 15 10 13 16 11 17 18 12 19 20 21 22 23 24 25 26 1.4908 1.4032 1.4847 1.4947 1.4959 1.3333 1.411 1.3644 1.3718 1.015 1.0152 1.5741 1.5538 1.5516 1.1044 1.5866 1.4921 1.1068 1.574 1.1063 1.1067 1.5725 1.1044 1.1061 1.1032 1.1043 1.1052 1.1047 1.1051 1.1042 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 10 10 11 13 1 14 14 27 7 7 7 8 8 9 6 6 6 10 10 13 6 6 6 11 11 17 6 6 6 12 12 19 2 2 2 7 7 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 3 3 3 4 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 11 12 12 14 14 27 28 28 8 9 15 9 15 15 10 13 16 13 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 7 7 4 5 5 106.6983 109.9074 109.4406 109.5956 103.9395 101.3335 118.8459 120.496 120.6482 107.2843 110.307 109.2955 109.2951 110.1556 110.4494 106.9623 112.8123 107.2577 112.4923 110.4479 106.7721 108.1829 109.0556 110.1783 110.9888 111.2284 107.194 108.1192 110.2535 109.0697 110.8377 111.0476 107.5073 111.5212 108.1561 108.7106 109.8907 110.0167 108.4707 111.1094 107.765 107.9447 111.2053 111.1828 107.4645 111.23 107.6258 107.8073 111.3884 110.9352 107.6818 112.4352 117.6303 129.9341 115.5932 120.7729 123.6339 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 4 4 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 13 13 1 1 27 27 28 28 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 8 8 8 15 15 15 6 6 6 13 13 13 16 16 16 6 6 10 10 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 3 7 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 1 7 4 5 3 5 3 4 3 4 10 13 16 10 13 16 10 13 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 2 21 22 2 21 22 2 21 22 1 3 1 3 1 3 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 -0.0875 0.1737 -179.6392 -55.6657 -176.61 65.8031 64.7373 -56.207 -173.7939 62.6351 -59.4266 -175.2129 -57.674 -179.7357 64.478 -58.0066 179.7216 63.823 62.5864 -59.6853 -175.5839 -0.1769 179.6069 0.1202 -179.9364 -0.0179 180.0406 -0.6911 179.2476 -179.5529 0.3858 64.5182 -171.2744 -53.9856 -54.4381 69.7693 -172.9419 -176.0567 -51.8493 65.4395 -58.3179 -179.1364 63.4678 61.2881 -59.5304 -176.9262 -177.19 61.9915 -55.4043 61.0448 -60.2667 -178.0952 -56.6791 -177.9906 64.1808 -178.0232 60.6653 -57.1633 -7.3624 112.5639 -128.07 -131.7655 -11.8391 107.527 109.0444 -131.0292 -11.6631 96.2184 -83.556 -142.6695 37.5561 -21.3566 158.8689 -3.7294 116.3101 -123.9811 115.8793 -124.0812 -4.3724 -124.8665 -4.827 114.8818 -4.2624 115.8052 -124.2551 116.6865 -123.2458 -3.3061 -123.8835 -3.8158 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901405 0.000000 2.260170 4.125650 0.000000 1.385956 5.905181 2.307980 0.000000 3.553251 6.563569 2.477727 2.462761 0.000000 3.344484 2.601381 3.396689 4.453396 5.643776 0.000000 2.446615 2.526161 2.589235 3.628435 4.965126 1.561747 0.000000 4.574139 2.524362 4.802588 5.817770 7.138943 1.544883 2.499869 0.000000 4.189095 2.520634 3.370430 4.982572 5.489416 1.542381 2.540031 2.510847 0.000000 3.716913 1.496431 3.134845 4.714367 5.575913 2.529803 1.560038 2.940717 2.912525 0.000000 5.310219 1.501667 5.092177 6.505554 7.553782 2.514050 2.896856 1.548161 2.927614 2.443487 0.000000 5.015386 1.502002 3.838114 5.816410 6.088263 2.515432 2.951936 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13260 0.85892 0.97959 0.90291 0.94379 1.18979 1.23239 0.15362 0.35254 0.43719 1.15955 0.83062 0.84748 0.75209 0.94981 1.00329 1.01284 0.10629 0.16305 0.17272 1.15981 0.83027 0.88790 0.76799 0.90710 1.10037 0.90478 0.02196 0.28112 0.30348 1.16014 0.82990 0.92561 0.78537 0.85351 0.96412 0.97463 0.11976 0.13908 0.30226 1.15916 0.83123 0.83207 0.74537 0.96290 0.96246 1.20277 0.16197 0.16741 0.53899 1.17435 0.81408 0.72353 0.57740 0.86273 0.88710 0.85527 0.06643 0.09807 0.09252 1.17426 0.81402 0.72080 0.62420 0.84241 0.92081 0.88733 -0.01676 0.10078 0.03967 1.17427 0.81419 0.72232 0.62914 0.86935 0.89668 0.90235 0.11143 0.18013 0.18955 1.17425 0.81421 0.72013 0.63458 0.92453 0.85909 0.89152 0.23056 0.07058 0.16979 1.17434 0.81413 0.72983 0.64224 0.83277 0.90561 0.88917 0.15188 0.20230 0.18092 1.17434 0.81419 0.73116 0.61079 0.87772 0.83239 0.91694 0.13840 0.13360 0.20853 1.17434 0.81419 0.73152 0.61170 0.93029 0.88553 0.81075 0.22655 0.14987 0.11463 1.17455 0.81373 0.79665 0.36500 0.90981 0.78283 0.80163 -0.10414 0.11396 0.21939 1.17444 0.81416 0.78905 0.25712 0.84103 0.85663 0.83444 0.10814 0.10102 0.20245 0.51535 0.24050 0.50657 0.24393 0.51573 0.26407 0.51705 0.25920 0.51363 0.23214 0.51620 0.26934 0.51114 0.23286 0.51613 0.24799 0.51652 0.25509 0.51606 0.25572 0.51687 0.25717 0.51476 0.24293 0.49402 0.18380 0.49612 0.18432 -0.4376 -1.2533 -0.1455 1.3354 -75.8229 -84.1982 -84.2258 -16.9845 6.3282 2.0058 5.5928 -2.7826 -2.8102 -16.9845 6.3282 2.0058 80.0734 -6.0034 9.8884 13.6445 -42.5317 -0.9480 -0.4564 10.6019 0.5716 -13.0410 -2464.2975 -572.8649 -401.7062 -218.3638 105.6198 -19.8632 -9.8776 41.6009 -14.7942 -556.8992 -588.6206 -174.3024 8.7130 20.2006 14.8235 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 0 180.12249999999995 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947213 0.000000 2.274763 4.113726 0.000000 1.490820 6.005453 2.348550 0.000000 3.552857 6.475542 2.419337 2.411765 0.000000 3.409025 2.600119 3.401270 4.591952 5.648385 0.000000 2.477336 2.539698 2.560823 3.732278 4.901739 1.574132 0.000000 4.631937 2.531020 4.807790 5.961387 7.135343 1.553834 2.519074 0.000000 4.265210 2.532602 3.397180 5.107876 5.499747 1.551570 2.565251 2.532794 0.000000 3.762196 1.484696 3.090199 4.804233 5.446558 2.540196 1.586635 2.968236 2.912914 0.000000 5.353637 1.494702 5.081881 6.624183 7.496192 2.533398 2.906536 1.573961 2.969571 2.439205 0.000000 5.113446 1.495938 3.895461 5.963040 6.087219 2.529335 2.994785 2.915375 1.572463 2.433227 2.443721 0.000000 1.403199 3.694047 1.333269 2.322426 3.469622 2.554491 1.492072 3.867989 3.141167 2.560275 4.336507 3.790314 0.000000 2.209880 5.494912 1.410988 1.364391 1.371760 4.469092 3.638630 5.925155 4.589334 4.384612 6.372412 5.269232 2.162142 0.000000 3.191322 3.704421 3.653130 4.328809 5.628390 1.104352 2.201444 2.194663 2.196423 3.509283 3.505835 3.504687 2.746814 4.434444 0.000000 2.505400 3.202792 3.362062 3.945842 5.530789 2.176357 1.106764 2.657713 3.499346 2.229192 3.173626 3.930491 2.098634 4.192857 2.535510 0.000000 5.436806 3.249821 5.555201 6.701456 7.799441 2.181927 3.488994 1.106312 2.752962 3.946325 2.224565 3.270172 4.708246 6.645181 2.533705 3.687989 0.000000 4.594253 3.311830 5.248768 6.030588 7.523268 2.196688 2.778307 1.106672 3.500780 3.430582 2.227888 3.940939 4.114762 6.226683 2.509030 2.450871 1.781149 0.000000 3.917510 3.253865 2.710096 4.467189 4.555838 2.193951 2.808386 3.500118 1.104391 3.277495 3.951722 2.219870 2.817185 3.789584 2.544574 3.831788 3.775912 4.356219 0.000000 5.094067 3.304920 4.371056 5.913917 6.302776 2.180002 3.522142 2.792075 1.106149 3.932042 3.414142 2.223866 4.111401 5.453312 2.504997 4.330774 2.552962 3.783393 1.782762 0.000000 3.864168 2.107674 2.601847 4.597152 4.781643 3.225574 2.219383 3.933316 3.207119 1.103245 3.388073 2.618374 2.567543 3.913619 4.122186 3.013349 4.832218 4.477027 3.250313 4.285317 0.000000 4.170429 2.115596 3.855375 5.276380 6.100015 3.338481 2.221805 3.429107 3.948879 1.104315 2.716015 3.387983 3.204231 5.013500 4.244514 2.360719 4.479895 3.614532 4.365916 4.917567 1.791269 0.000000 5.587202 2.112774 5.552649 6.925654 7.961641 3.261023 3.232517 2.226523 3.955518 2.650593 1.105250 3.392124 4.696842 6.787641 4.162903 3.182390 2.989716 2.376039 4.863706 4.477572 3.666786 2.453575 0.000000 6.377647 2.114702 5.955678 7.610457 8.341403 3.313905 3.938255 2.225826 3.405274 3.384625 1.104702 2.697187 5.318289 7.282610 4.226816 4.259700 2.370711 2.941853 4.456617 3.569807 4.204287 3.677840 1.781799 0.000000 6.150274 2.111918 4.970092 7.020654 7.094747 3.255180 3.976732 3.255883 2.227400 3.379752 2.651881 1.105090 4.861061 6.325878 4.164695 4.822302 3.299688 4.334105 2.982895 2.373737 3.626201 4.205852 3.654157 2.428878 0.000000 5.266011 2.113614 3.617350 5.884003 5.594897 3.309132 3.431948 3.939627 2.220962 2.680531 3.389952 1.104190 3.876911 4.977952 4.221266 4.460505 4.354668 4.912676 2.360610 2.942220 2.387862 3.644547 4.207058 3.663442 1.783733 0.000000 4.254595 6.358782 2.603551 3.309130 1.015025 5.844013 5.163077 7.307921 5.444963 5.461045 7.513610 5.853277 3.860046 2.062890 5.960885 5.929565 7.939281 7.820012 4.463281 6.239206 4.657781 6.174630 8.036153 8.277675 6.805864 5.206008 0.000000 4.033486 7.439481 3.340950 2.655549 1.015186 6.467358 5.717676 7.962863 6.402684 6.362321 8.407538 7.071224 4.241048 2.079843 6.332890 6.240798 8.618434 8.277967 5.450485 7.161333 5.733414 6.959511 8.842664 9.278148 8.077883 6.603863 1.763929 0.000000 1.6394744 0.4183474 0.3888319 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5932 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -644.469271897091 -644.483134651132 -0.013862754041 -644.643399939203 -0.160265288071 -644.627857688007 0.015542251196 -644.680605989342 -0.052748301335 -644.685050461390 -0.004444472048 -644.685535642158 -0.000485180768 -644.685587639282 -0.000051997124 -644.685599686914 -0.000012047632 -644.685519543831 0.000080143083 -644.685519863076 -0.000000319245 -644.685519890865 -0.000000027788 -644.685520022020 -0.000000131155 -644.685520052499 -0.000000030479 -644.685520054131 -0.000000001633 -644.685520054181 -0.000000000049 -644.685520054174 0.000000000007 -644.685520054 17 6.418653431823e+02 -3.375646004115e+03 1.152603697084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72146697e-01 -4.93090144e-01 -5.72498483e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029803478 0.010479480 0.006907589 0.001406994 0.000953635 0.000567935 0.008903238 -0.005987303 -0.003389902 0.055418906 -0.012002276 -0.010654183 -0.006950827 0.009819543 0.013822858 -0.001860838 0.004408242 -0.004770506 0.004342657 0.007320937 0.002575782 -0.001016288 0.008361859 -0.006678867 0.008492939 -0.001053680 -0.010196398 -0.007139665 -0.010914597 0.008396197 -0.007961620 -0.007301246 0.007768353 -0.004910013 -0.009631730 0.006738211 0.004051331 0.004460851 0.003296197 -0.025677897 0.001619061 -0.001330434 -0.001683670 -0.002165667 0.003216960 0.002824579 -0.007143115 -0.006619955 0.000618340 -0.000757692 -0.002494386 0.002150994 0.002514541 0.001187806 0.000210154 0.001340611 0.000671863 -0.001685510 0.002670485 -0.001341765 -0.002837723 0.003285940 -0.003373963 -0.001327667 -0.000714712 -0.002397495 0.001601774 -0.002351253 -0.000286755 0.002487863 -0.000950844 0.001208128 0.000170683 0.001453479 0.002397759 -0.002025115 0.003149682 0.001298206 -0.005167051 -0.005620183 -0.002272684 0.007366911 0.004755954 -0.004246551 0.055418906 0.009089403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.696698023282 -644.696724161588 -0.000026138306 -644.696724041049 0.000000120538 -644.696724319073 -0.000000278024 -644.696724360283 -0.000000041210 -644.696724369304 -0.000000009021 -644.696724369640 -0.000000000336 -644.696724369764 -0.000000000124 -644.696724369778 -0.000000000014 -644.696724370 9 6.416789207897e+02 -3.367040825726e+03 1.148526163966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -18.840963 -14.037337 -14.027547 -14.013261 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13267 0.85889 0.98234 0.91435 0.93005 1.17132 1.23028 0.18932 0.35699 0.44534 1.15951 0.83066 0.84576 0.73867 0.95170 1.00920 1.01945 0.09852 0.16432 0.17625 1.15980 0.83027 0.88886 0.75788 0.91190 1.09354 0.91676 0.02373 0.27145 0.31251 1.16037 0.82967 0.94053 0.82398 0.79148 0.92900 0.99821 0.13844 0.13459 0.32702 1.15899 0.83147 0.81555 0.71305 0.97885 0.96956 1.22256 0.18578 0.19454 0.53800 1.17437 0.81409 0.72380 0.58257 0.85779 0.88523 0.85294 0.06601 0.09813 0.09848 1.17428 0.81401 0.72073 0.63299 0.83377 0.92337 0.88289 -0.00933 0.10442 0.04657 1.17431 0.81420 0.72177 0.63897 0.86424 0.89246 0.89567 0.11161 0.18245 0.18072 1.17428 0.81422 0.72016 0.64257 0.92073 0.85399 0.88572 0.21981 0.07411 0.16862 1.17434 0.81413 0.73161 0.63959 0.83266 0.90317 0.89040 0.14945 0.19245 0.18437 1.17435 0.81419 0.73206 0.61412 0.87775 0.82981 0.91459 0.13739 0.13908 0.20583 1.17435 0.81419 0.73236 0.61433 0.93082 0.88430 0.80664 0.22334 0.15049 0.11682 1.17455 0.81375 0.79661 0.36069 0.91049 0.79194 0.78660 -0.10548 0.09876 0.21274 1.17442 0.81412 0.79163 0.22955 0.85417 0.86737 0.82452 0.10496 0.08491 0.20104 0.51780 0.24210 0.51266 0.23912 0.51453 0.27012 0.51508 0.26553 0.51383 0.23819 0.51474 0.27811 0.51403 0.22525 0.51733 0.24849 0.51762 0.25192 0.51747 0.25573 0.51795 0.25688 0.51698 0.24277 0.48725 0.17492 0.48855 0.17708 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 O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.211553 0.005966 -0.166692 -0.073293 -0.608362 -0.153401 -0.123704 -0.476379 -0.474228 -0.512181 -0.439157 -0.447635 0.159336 0.053312 0.240095 0.248229 0.215351 0.219396 0.247980 0.207142 0.260721 0.234183 0.230456 0.226803 0.225167 0.240258 0.337824 0.334366 0.00000 -2.30288885e-01 -6.62915807e-01 -4.48454400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5853 -1.6850 -1.1399 2.1168 -75.7767 -84.0057 -83.5025 -17.6043 1.3604 3.4884 5.3183 -2.9107 -2.4076 -17.6043 1.3604 3.4884 74.3932 -11.5023 4.4610 12.6425 -47.1109 -22.1049 2.1551 8.2068 -3.5288 -5.5067 -2490.6358 -579.1248 -396.7594 -230.3071 -11.8987 -37.3692 -1.3426 12.4354 -8.4516 -566.5023 -574.8467 -174.7861 38.9619 0.4423 4.0499 0 -644.6967244 9.649E-9 8.279E-5 3.9540151,-2.1640437,-1.7899714,-13.0883862,1.0114101,2.5935672 C01 [X(C9H14N4O1)] -0.2302889 -0.6629158 -0.4484544 @ -0.000086932 0.000220471 0.000128481 0.000095985 0.000097261 -0.000073610 0.000164265 0.000154365 0.000119813 0.000201304 -0.000027526 -0.000016213 0.000130245 -0.000120320 -0.000053928 -0.000043266 -0.000027923 -0.000003515 0.000212210 -0.000014399 -0.000065222 0.000007756 0.000107898 -0.000007769 0.000021692 0.000011729 -0.000103342 -0.000145553 -0.000113026 0.000108605 -0.000070302 -0.000089473 0.000050495 -0.000054142 -0.000054469 0.000074135 -0.000272381 -0.000134971 -0.000082420 -0.000179981 -0.000171021 -0.000046166 0.000017712 0.000011097 -0.000005875 -0.000040362 0.000034969 0.000002066 0.000002509 -0.000026836 0.000021602 -0.000014553 -0.000035658 0.000005024 -0.000007316 0.000007883 0.000036672 -0.000003514 -0.000011278 0.000038132 0.000034839 0.000011618 -0.000040572 0.000033818 0.000025233 -0.000004571 0.000025924 0.000031683 -0.000006535 0.000003618 0.000038756 -0.000025766 0.000003132 0.000030203 -0.000030730 0.000017685 -0.000003988 -0.000036405 0.000006429 0.000042380 0.000012623 -0.000060823 0.000005341 0.000004990 180.12249999999995 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000195111 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15231.inp" -scrdir="/scratch/" chk=000195111-Freq.chk nprocshared=4 mem=3GB #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 000195111 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000522 0.000134 0.050756 0.011264 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.865739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.1390627773 168 392 168 52 52 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 28 28 28 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 0 180.12249999999995 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947213 0.000000 2.274763 4.113727 0.000000 1.490819 6.005453 2.348549 0.000000 3.552858 6.475542 2.419337 2.411765 0.000000 3.409025 2.600119 3.401271 4.591952 5.648385 0.000000 2.477336 2.539698 2.560823 3.732278 4.901739 1.574132 0.000000 4.631937 2.531019 4.807791 5.961387 7.135342 1.553834 2.519074 0.000000 4.265210 2.532602 3.397181 5.107875 5.499746 1.551571 2.565251 2.532795 0.000000 3.762196 1.484696 3.090200 4.804233 5.446558 2.540196 1.586635 2.968235 2.912915 0.000000 5.353637 1.494701 5.081881 6.624182 7.496192 2.533398 2.906536 1.573961 2.969571 2.439205 0.000000 5.113446 1.495938 3.895461 5.963039 6.087219 2.529335 2.994785 2.915374 1.572463 2.433227 2.443720 0.000000 1.403200 3.694046 1.333269 2.322426 3.469622 2.554491 1.492072 3.867988 3.141166 2.560276 4.336507 3.790313 0.000000 2.209880 5.494912 1.410987 1.364391 1.371760 4.469092 3.638629 5.925154 4.589334 4.384612 6.372412 5.269231 2.162142 0.000000 3.191322 3.704420 3.653130 4.328808 5.628390 1.104351 2.201444 2.194664 2.196422 3.509283 3.505835 3.504686 2.746813 4.434443 0.000000 2.505400 3.202792 3.362062 3.945841 5.530789 2.176357 1.106764 2.657714 3.499347 2.229191 3.173627 3.930490 2.098634 4.192856 2.535511 0.000000 5.436805 3.249820 5.555201 6.701456 7.799440 2.181926 3.488993 1.106312 2.752963 3.946325 2.224565 3.270172 4.708245 6.645180 2.533705 3.687989 0.000000 4.594253 3.311829 5.248769 6.030588 7.523269 2.196688 2.778307 1.106673 3.500781 3.430583 2.227888 3.940939 4.114762 6.226683 2.509030 2.450872 1.781148 0.000000 3.917509 3.253864 2.710096 4.467189 4.555838 2.193951 2.808385 3.500118 1.104390 3.277495 3.951722 2.219869 2.817184 3.789584 2.544574 3.831788 3.775911 4.356219 0.000000 5.094066 3.304919 4.371056 5.913916 6.302775 2.180002 3.522141 2.792074 1.106148 3.932042 3.414141 2.223866 4.111400 5.453311 2.504996 4.330774 2.552961 3.783393 1.782761 0.000000 3.864168 2.107675 2.601847 4.597151 4.781643 3.225574 2.219383 3.933315 3.207119 1.103246 3.388073 2.618374 2.567542 3.913619 4.122186 3.013348 4.832218 4.477028 3.250312 4.285317 0.000000 4.170429 2.115597 3.855375 5.276379 6.100015 3.338482 2.221805 3.429107 3.948880 1.104315 2.716016 3.387983 3.204231 5.013499 4.244515 2.360719 4.479895 3.614532 4.365915 4.917567 1.791269 0.000000 5.587202 2.112774 5.552649 6.925653 7.961640 3.261023 3.232517 2.226523 3.955518 2.650592 1.105250 3.392124 4.696841 6.787641 4.162903 3.182389 2.989716 2.376039 4.863705 4.477572 3.666786 2.453575 0.000000 6.377646 2.114701 5.955678 7.610456 8.341403 3.313904 3.938254 2.225825 3.405274 3.384625 1.104702 2.697186 5.318288 7.282609 4.226816 4.259700 2.370711 2.941853 4.456616 3.569806 4.204287 3.677840 1.781799 0.000000 6.150274 2.111918 4.970093 7.020654 7.094747 3.255181 3.976731 3.255883 2.227400 3.379752 2.651881 1.105091 4.861061 6.325878 4.164695 4.822302 3.299688 4.334105 2.982895 2.373737 3.626201 4.205852 3.654157 2.428877 0.000000 5.266011 2.113614 3.617350 5.884002 5.594896 3.309132 3.431948 3.939627 2.220963 2.680531 3.389952 1.104191 3.876910 4.977952 4.221266 4.460504 4.354668 4.912677 2.360609 2.942220 2.387862 3.644547 4.207058 3.663441 1.783734 0.000000 4.254595 6.358782 2.603551 3.309130 1.015025 5.844013 5.163076 7.307920 5.444963 5.461045 7.513610 5.853277 3.860046 2.062890 5.960884 5.929564 7.939280 7.820012 4.463281 6.239205 4.657780 6.174629 8.036152 8.277674 6.805864 5.206008 0.000000 4.033486 7.439481 3.340949 2.655549 1.015186 6.467358 5.717675 7.962862 6.402684 6.362321 8.407538 7.071224 4.241048 2.079843 6.332889 6.240797 8.618433 8.277967 5.450485 7.161333 5.733413 6.959510 8.842663 9.278147 8.077883 6.603862 1.763928 0.000000 C9H14N4O 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 0 180.12249999999995 AuxInfo=1/0/N:8,9,11,12,10,6,7,13,14,5,3,4,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.2,12.2/rA:28ONN2N2NCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s6;s2s7;s2s8;s2s9;s1s3s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6394745 0.4183474 0.3888319 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= 6328 NPrTT= 32214 LenC2= 5932 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -644.485104318856 -644.491881653507 -0.006777334651 -644.647246243459 -0.155364589952 -644.628385763748 0.018860479711 -644.690248631893 -0.061862868145 -644.695997315972 -0.005748684078 -644.696701380198 -0.000704064226 -644.696803659033 -0.000102278835 -644.696828439581 -0.000024780548 -644.696733855089 0.000094584492 -644.696733699180 0.000000155909 -644.696734166315 -0.000000467135 -644.696734186249 -0.000000019934 -644.696734244105 -0.000000057855 -644.696734246537 -0.000000002432 -644.696734246567 -0.000000000030 -644.696734246582 -0.000000000015 -644.696734247 17 6.416789084478e+02 -3.367041187183e+03 1.148526481712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.14D+02 6.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.34D+02 2.36D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 5.58D-01 9.86D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.54D-04 1.62D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 3.63D-08 3.45D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 4.05D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.01D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.238 6.495 113.497 2.102 0.739 90.752 252.542 6.646 235.755 7.911 -1.668 149.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310.800S Thu Nov 2 03:13:26 2017 -18.84096 -14.03733 -14.02755 -14.01326 -13.98996 -10.00209 -9.99914 -9.92633 -9.92207 -9.91866 -9.91604 -9.91465 -9.89759 -9.89074 -1.04298 -0.88542 -0.85483 -0.83287 -0.77698 -0.72846 -0.69233 -0.67739 -0.60265 -0.57574 -0.56256 -0.55447 -0.53975 -0.48567 -0.47915 -0.46063 -0.44504 -0.44016 -0.43256 -0.41648 -0.37983 -0.36288 -0.36135 -0.35897 -0.34625 -0.34258 -0.33844 -0.33171 -0.31933 -0.30792 -0.29269 -0.28115 -0.27443 -0.26883 -0.25725 -0.23986 -0.20181 -0.16546 -0.05763 -0.00409 0.01674 0.05615 0.06642 0.08804 0.09374 0.09639 0.10623 0.11231 0.11288 0.12161 0.12647 0.13580 0.13959 0.15417 0.15605 0.17011 0.18159 0.18611 0.19393 0.19651 0.20495 0.21337 0.22294 0.23158 0.24802 0.25852 0.26907 0.27631 0.27839 0.28520 0.29308 0.29667 0.30802 0.30935 0.33495 0.33540 0.34774 0.35206 0.36815 0.37303 0.37965 0.38367 0.40481 0.41842 0.42175 0.43105 0.43690 0.43949 0.44855 0.46047 0.47201 0.48949 0.49433 0.50302 0.52099 0.53236 0.55189 0.55822 0.57535 0.60812 0.61890 0.64416 0.66187 0.67979 0.72293 0.75789 0.79040 0.80474 0.81972 0.83183 0.84507 0.86281 0.88417 0.91701 0.92176 0.94175 0.98625 0.99382 1.02674 1.03893 1.04443 1.05591 1.08708 1.08912 1.10613 1.12876 1.15025 1.17722 1.19708 1.21293 1.25927 1.26773 1.29273 1.36511 1.39815 1.42787 1.46967 1.49215 1.72424 1.74725 22.39680 22.45110 22.52964 22.60344 22.60709 22.63599 22.67076 22.67980 22.68848 31.43028 31.47653 31.51972 31.56944 41.49004 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 O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.211581 0.006009 -0.166758 -0.073355 -0.608368 -0.153551 -0.124159 -0.476128 -0.473981 -0.512108 -0.439212 -0.447662 0.159562 0.053422 0.240091 0.248366 0.215294 0.219359 0.247927 0.207099 0.260734 0.234178 0.230420 0.226826 0.225140 0.240256 0.337819 0.334363 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 O N N N N C C C C C C C C C -0.211581 0.006009 -0.166758 -0.073355 0.063814 0.086540 0.124207 -0.041475 -0.018956 -0.017196 0.018034 0.017734 0.159562 0.053422 0.00000 -2.03391280e-01 7.19111937e-01 3.66972954e-01 1.62238056e+02 6.49540009e+00 1.13497293e+02 2.10186511e+00 7.39230134e-01 9.07515088e+01 -6.8094 -0.0008 -0.0006 0.0007 3.3679 11.1513 26.9851 44.1118 84.5043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3697 43.8052 84.3415 138.0424 227.2263 250.3167 262.3209 302.7765 346.1373 380.1997 384.5459 407.4423 417.7203 429.8924 537.6439 562.2272 591.4135 635.4451 676.8887 717.9761 735.1386 763.3579 798.4668 806.9664 810.0409 821.3902 875.5233 877.9630 917.8541 937.4135 943.4645 970.7448 988.1884 1006.3420 1016.5585 1028.3866 1044.4176 1070.0739 1101.8892 1120.6096 1132.1762 1160.8668 1193.1959 1219.9744 1230.9610 1254.9600 1297.2777 1306.3803 1312.0588 1315.8238 1320.7805 1321.7212 1331.5386 1344.0995 1347.7376 1368.4891 1456.9946 1460.5935 1468.6145 1470.1950 1480.9284 1535.3371 1549.8272 1620.6503 2983.6656 2993.2851 3001.2650 3005.5270 3007.1943 3014.1475 3038.0345 3040.7976 3050.6995 3066.8334 3076.1520 3081.7211 3579.7458 3729.0841 6.1359 2.9231 4.3284 2.6079 3.3926 3.2398 3.3674 2.7683 3.0246 2.2129 1.2210 2.2599 2.5622 1.3826 4.1900 3.7389 8.1757 6.6167 5.3500 5.8280 5.1565 4.3553 1.3482 8.3086 2.7592 1.6931 3.1851 3.2114 6.2603 1.9116 4.1431 2.4561 2.6396 3.5467 3.6002 2.0831 3.0416 2.7190 1.7011 2.2370 1.7582 1.3446 1.3155 1.3029 1.1569 1.3837 1.3096 1.3196 1.3253 1.3881 1.4108 1.4733 1.3082 1.5503 2.0418 1.8617 1.0807 1.0805 1.0863 1.0832 1.0979 7.6956 2.5383 1.6889 1.0593 1.0602 1.0608 1.0664 1.0657 1.0738 1.1030 1.0880 1.1033 1.1059 1.1057 1.1060 1.0446 1.1056 0.0020 0.0033 0.0181 0.0293 0.1032 0.1196 0.1365 0.1495 0.2135 0.1885 0.1064 0.2210 0.2634 0.1505 0.7136 0.6963 1.6848 1.5742 1.4442 1.7701 1.6419 1.4953 0.5064 3.1878 1.0667 0.6730 1.4385 1.4585 3.1074 0.9897 2.1729 1.3636 1.5187 2.1163 2.1920 1.2980 1.9548 1.8344 1.2169 1.6551 1.3278 1.0676 1.1035 1.1425 1.0329 1.2839 1.2986 1.3269 1.3442 1.4160 1.4501 1.5164 1.3666 1.6502 2.1851 2.0542 1.3517 1.3581 1.3804 1.3795 1.4186 10.6881 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