Gaussian 09 GINC-KIMIK2070 CBGUSER 000221369 EM64L-G09RevD.01 5-Dec-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 182.11519999999996 0 1 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-695.inp" -scrdir="/scratch/" chk=000221369.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 000221369 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 3 11 6 7 10 8 9 11 11 12 13 8 15 16 9 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.2961 1.2264 1.5432 1.539 1.5283 1.4936 1.4954 1.4601 1.4032 1.493 1.4824 1.5385 1.1104 1.1064 1.5368 1.1121 1.1096 1.1088 1.121 1.1186 1.1111 1.1016 1.0944 1.1024 1.5265 1.1176 1.1116 1.1033 1.1029 1.1051 1.0948 1.1003 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 1 1 1 6 6 7 8 8 9 11 11 12 3 3 3 8 8 15 3 3 3 9 9 17 4 4 4 6 6 19 4 4 4 7 7 21 3 3 3 23 23 24 2 2 4 5 5 5 14 14 26 5 5 5 28 28 29 12 12 12 31 31 32 3 3 3 3 3 3 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 10 7 10 10 9 11 11 12 13 13 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 4 5 5 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.6382 111.2503 110.3894 108.3007 107.9956 108.1594 110.0616 114.6054 113.2323 116.8619 121.9114 115.6837 109.5125 107.9931 110.2681 109.4889 111.344 108.1604 109.9142 110.5912 108.2586 110.0641 109.687 108.2847 112.4088 110.3289 107.0809 110.1613 109.0068 107.6874 112.9981 106.8003 109.3441 109.6437 109.8402 108.0606 109.546 112.7759 109.2954 109.7273 105.799 109.4578 121.9861 121.2434 116.7533 113.2341 107.6357 107.7323 109.6616 110.9589 107.3947 109.174 111.6292 112.219 108.3767 108.3868 106.9255 112.5437 110.8575 111.0154 107.4136 107.6679 107.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 26 26 26 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 6 19 20 6 19 20 7 21 22 7 21 22 2 5 2 5 2 4 2 4 14 26 27 14 26 27 28 29 30 28 29 30 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 31 32 33 31 32 33 31 32 33 63.404 -55.7556 -173.7427 -58.7702 -177.9299 64.083 -175.6798 65.1606 -52.8265 -63.8888 174.3823 55.9013 57.9103 -63.8185 177.7004 174.7143 52.9854 -65.4956 57.6679 -179.816 -57.8253 -63.4034 59.1127 -178.8965 179.5956 -57.8883 64.1025 -55.7707 -179.1617 63.9151 73.2144 -50.1765 -167.0998 54.9825 -65.6564 177.6502 -74.7452 164.6159 47.9225 -109.8481 68.6593 17.5368 -163.9559 -8.3331 173.1476 -160.9216 20.5592 -78.1961 43.1828 158.7136 76.1048 -162.5163 -46.9854 -118.0281 122.174 2.1563 89.0838 -30.7141 -150.7319 58.8819 -177.6336 -59.6777 177.1144 -59.401 58.5549 -63.3304 60.1541 178.11 -57.2135 61.7922 -179.6044 64.8292 -176.1651 -57.5616 -176.1304 -57.1247 61.4787 -58.6191 61.7063 -179.3827 -178.8512 -58.5258 60.3852 62.6713 -177.0033 -58.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7012 LenP2D= 23469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.82D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00340 0.00413 0.00462 0.00506 0.00549 0.00614 0.00811 0.01265 0.01625 0.02246 0.02792 0.03139 0.04177 0.04286 0.04540 0.04926 0.04966 0.05113 0.05221 0.05401 0.05527 0.05570 0.05741 0.05982 0.06169 0.06240 0.06298 0.06914 0.07142 0.07451 0.07490 0.07569 0.08033 0.08667 0.08966 0.09018 0.09302 0.09487 0.12299 0.12966 0.13727 0.14937 0.15723 0.15885 0.15983 0.16002 0.16006 0.16010 0.16068 0.16167 0.16693 0.17351 0.20109 0.21213 0.21811 0.24044 0.24464 0.25063 0.25857 0.26770 0.27461 0.27860 0.28813 0.29677 0.31031 0.31521 0.31807 0.31855 0.32223 0.32367 0.32454 0.32529 0.32588 0.32656 0.32760 0.32865 0.33045 0.33246 0.33310 0.33358 0.33430 0.33465 0.33638 0.33774 0.34148 0.34324 0.34434 0.35207 0.39326 0.50201 0.51767 0.87880 RFO step: Lambda=-3.54415658D-07. 1 2 3 0.00110281 0.00000185 0.00000000 0.00000219 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A58 A59 A60 A61 A62 A63 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 2.70550 2.41597 2.91576 2.92025 2.86524 2.80555 2.79964 2.67710 2.64215 2.80200 2.78209 2.91074 2.08307 2.09198 2.90270 2.08842 2.08195 2.07922 2.08773 2.08607 2.08004 2.07906 2.09025 2.07852 2.91978 2.08421 2.09254 2.09526 2.09161 2.08118 2.08960 2.08373 2.08952 1.91009 1.92089 1.90973 1.89166 1.91481 1.91657 1.95547 2.12727 2.03439 2.04616 2.15793 2.03979 1.89863 1.84262 1.91191 1.93019 1.94692 1.93037 1.89608 1.91721 1.84104 1.93464 1.93621 1.93601 1.93187 1.93288 1.90733 1.90256 1.87311 1.91511 1.94783 1.89303 1.90212 1.88718 1.90458 1.92928 1.86892 1.94909 1.86696 1.93829 1.90236 1.93537 2.12918 2.12577 2.02794 1.98072 1.87863 1.87787 1.90351 1.93147 1.88889 1.96114 1.91516 1.91667 1.88127 1.90205 1.88576 1.95220 1.91317 1.92368 1.89945 1.88009 1.89403 1.03621 -1.03576 -3.11471 -1.05886 -3.13083 1.07341 3.13172 1.05975 -1.01920 -1.04324 3.12111 1.03363 1.04507 -1.07377 3.12193 3.13658 1.01773 -1.06975 1.00927 3.13464 -1.02808 -1.08646 1.03891 -3.12380 3.11939 -1.03843 1.08205 -0.99500 -3.10721 1.06427 1.53715 -0.57505 -2.68676 0.99178 -1.08538 3.09643 -1.57533 2.63069 0.52932 -2.28554 0.88194 0.22104 -2.89466 0.16601 -3.00142 -2.66819 0.44757 -1.47721 0.63091 2.66300 1.37809 -2.79698 -0.76489 -2.02246 2.16802 0.09764 1.42550 -0.66720 -2.73758 1.02935 -3.12377 -1.05070 3.04545 -1.10767 0.96541 -1.08156 1.04851 3.12158 -1.01149 1.06914 -3.11471 1.09663 -3.10592 -1.00659 -3.02755 -0.94692 1.15242 -1.01156 1.09689 -3.10271 -3.10560 -0.99716 1.08644 1.10158 -3.07316 -0.98957 0.00003 -0.00006 0.00008 0.00016 0.00005 0.00009 0.00007 0.00006 0.00001 0.00000 0.00008 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00003 0.00003 0.00003 -0.00007 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00004 0.00006 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00007 0.00006 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00016 0.00013 0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00006 -0.00002 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-0.00018 0.00024 -0.00006 0.00207 0.00248 0.00218 0.00025 0.00057 0.00042 -0.00180 -0.00148 -0.00163 -0.00216 -0.00277 0.00006 -0.00055 0.00029 0.00089 0.00249 0.00310 0.00072 0.00084 0.00065 -0.00136 -0.00124 -0.00143 -0.00376 -0.00388 -0.00401 -0.00159 -0.00171 -0.00184 -0.00049 -0.00094 -0.00063 -0.00011 -0.00057 -0.00026 -0.00044 -0.00089 -0.00058 0.00060 0.00054 0.00060 0.00048 0.00042 0.00048 0.00036 0.00030 0.00036 -0.00061 -0.00039 -0.00036 -0.00059 -0.00037 -0.00033 -0.00054 -0.00032 -0.00028 2.70584 2.41580 2.91566 2.92060 2.86548 2.80547 2.79962 2.67709 2.64246 2.80206 2.78236 2.91086 2.08306 2.09198 2.90272 2.08841 2.08197 2.07924 2.08769 2.08603 2.08010 2.07900 2.09018 2.07846 2.91977 2.08424 2.09264 2.09518 2.09163 2.08111 2.08954 2.08366 2.08950 1.91028 1.92111 1.90911 1.89206 1.91477 1.91641 1.95572 2.12768 2.03499 2.04614 2.15758 2.03959 1.89905 1.84281 1.91183 1.93004 1.94656 1.93040 1.89634 1.91703 1.84113 1.93453 1.93618 1.93598 1.93172 1.93266 1.90748 1.90243 1.87320 1.91539 1.94783 1.89315 1.90203 1.88686 1.90478 1.92939 1.86875 1.94887 1.86678 1.93844 1.90256 1.93557 2.12918 2.12572 2.02800 1.98100 1.87843 1.87780 1.90357 1.93143 1.88884 1.96085 1.91536 1.91656 1.88140 1.90207 1.88582 1.95219 1.91323 1.92349 1.89959 1.87999 1.89413 1.03785 -1.03424 -3.11329 -1.05785 -3.12994 1.07420 3.13271 1.06061 -1.01844 -1.04497 3.11945 1.03204 1.04396 -1.07481 3.12097 3.13557 1.01680 -1.07061 1.00968 3.13499 -1.02772 -1.08589 1.03942 -3.12329 3.11959 -1.03829 1.08218 -0.99518 -3.10697 1.06420 1.53922 -0.57257 -2.68458 0.99203 -1.08481 3.09686 -1.57714 2.62921 0.52769 -2.28771 0.87917 0.22110 -2.89521 0.16629 -3.00052 -2.66570 0.45067 -1.47648 0.63175 2.66365 1.37673 -2.79822 -0.76632 -2.02622 2.16415 0.09363 1.42391 -0.66891 -2.73943 1.02886 -3.12471 -1.05133 3.04534 -1.10824 0.96515 -1.08199 1.04762 3.12100 -1.01089 1.06968 -3.11411 1.09712 -3.10550 -1.00611 -3.02719 -0.94661 1.15278 -1.01217 1.09649 -3.10306 -3.10618 -0.99752 1.08611 1.10104 -3.07348 -0.98985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000028 0.004714 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.763087e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 3 11 6 7 10 8 9 11 11 12 13 8 15 16 9 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.4317 1.2785 1.543 1.5453 1.5162 1.4846 1.4815 1.4167 1.3982 1.4828 1.4722 1.5403 1.1023 1.107 1.536 1.1051 1.1017 1.1003 1.1048 1.1039 1.1007 1.1002 1.1061 1.0999 1.5451 1.1029 1.1073 1.1088 1.1068 1.1013 1.1058 1.1027 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 1 1 1 6 6 7 8 8 9 11 11 12 3 3 3 8 8 15 3 3 3 9 9 17 4 4 4 6 6 19 4 4 4 7 7 21 3 3 3 23 23 24 2 2 4 5 5 5 14 14 26 5 5 5 28 28 29 12 12 12 31 31 32 3 3 3 3 3 3 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 10 7 10 10 9 11 11 12 13 13 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 4 5 5 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.4399 110.059 109.4193 108.3841 109.7105 109.8115 112.0401 121.8835 116.562 117.2363 123.6402 116.8716 108.7833 105.5746 109.5445 110.592 111.5501 110.6019 108.6373 109.8479 105.4839 110.8467 110.9365 110.9251 110.6879 110.7459 109.282 109.0089 107.3215 109.7277 111.6026 108.4627 108.9836 108.1275 109.1245 110.5398 107.0812 111.6744 106.9686 111.0559 108.9974 110.8885 121.993 121.7975 116.1924 113.4868 107.6378 107.5942 109.0628 110.6653 108.2255 112.365 109.7309 109.8169 107.7887 108.9796 108.0458 111.8525 109.6168 110.2188 108.8302 107.7212 108.5199 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 26 26 26 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 6 19 20 6 19 20 7 21 22 7 21 22 2 5 2 5 2 4 2 4 14 26 27 14 26 27 28 29 30 28 29 30 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 31 32 33 31 32 33 31 32 59.3703 -59.3447 -178.4597 -60.6683 -179.3833 61.5017 179.4342 60.7192 -58.3958 -59.773 178.8262 59.2225 59.8782 -61.5226 178.8737 179.7125 58.3117 -61.292 57.827 179.6015 -58.9044 -62.2494 59.5251 -178.9808 178.728 -59.4975 61.9966 -57.0094 -178.0298 60.9781 88.0724 -32.948 -153.9401 56.8247 -62.188 177.4126 -90.26 150.7274 30.3279 -130.9518 50.5314 12.6647 -165.8521 9.5115 -171.9686 -152.8758 25.6442 -84.6377 36.1483 152.5788 78.9586 -160.2554 -43.8249 -115.8784 124.2185 5.5944 81.6753 -38.2278 -156.8519 58.9772 -178.9788 -60.2005 174.4914 -63.4646 55.3137 -61.9688 60.0752 178.8535 -57.9543 61.2573 -178.4598 62.8323 -177.956 -57.6731 -173.4659 -54.2543 66.0286 -57.9579 62.847 -177.7719 -177.9376 -57.1328 62.2483 63.1158 -176.0794 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.933901 0.000000 1.296081 3.917318 0.000000 3.477764 2.352203 2.971322 0.000000 5.695529 2.293064 4.928275 2.438264 0.000000 2.339109 3.571208 1.543249 2.519940 3.956504 0.000000 2.343967 3.000725 1.538982 2.528572 4.505927 2.498323 0.000000 2.884315 3.368535 2.516918 1.493624 3.088567 1.538546 2.914506 0.000000 2.902181 2.744441 2.518233 1.495360 3.736063 2.910768 1.536826 2.449354 0.000000 2.322850 4.708926 1.528272 4.340839 5.985305 2.484860 2.483975 3.849259 3.849740 0.000000 4.620707 1.226408 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1.786951 0.000000 8.242082 3.972918 7.629392 4.820129 2.812828 6.804052 6.946457 5.699856 5.855255 8.842812 3.716108 2.209494 3.028440 1.105768 7.605467 6.561051 6.708792 7.818349 5.302664 6.344855 6.465513 5.556908 9.427053 8.680301 9.498844 3.105845 2.583728 3.797055 2.333302 3.720848 0.000000 7.725867 2.751535 6.945143 4.359056 2.814254 6.368795 5.997605 5.519391 5.080542 8.033973 3.074603 2.178782 3.728525 1.102662 7.324658 5.997406 5.597126 6.775346 5.399430 6.281314 5.875001 4.562812 8.775017 7.764470 8.583392 2.483577 3.101196 4.614359 3.500830 4.254422 1.796016 0.000000 8.959537 4.079426 8.096372 5.582373 3.476640 7.258375 7.346081 6.463349 6.546044 9.097119 4.233742 2.188790 4.210733 1.105728 8.092349 6.749856 6.844415 8.225596 6.065034 7.304427 7.361387 6.183516 9.735091 8.719083 9.779359 2.527523 2.518482 4.794934 3.786518 5.054373 1.785969 1.792496 0.000000 1.5833512 0.3589246 0.3378733 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6992 LenP2D= 23380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.47D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -667.719786574976 -667.558750867257 0.161035707720 -667.984574524596 -0.425823657339 -668.060176691327 -0.075602166731 -668.095695635177 -0.035518943850 -668.102872018160 -0.007176382984 -668.104491093872 -0.001619075712 -668.104564404086 -0.000073310213 -668.104566285138 -0.000001881052 -668.104580230904 -0.000013945766 -668.104580465577 -0.000000234673 -668.104580673648 -0.000000208071 -668.104580840767 -0.000000167119 -668.104580875985 -0.000000035218 -668.104580877521 -0.000000001536 -668.104580877580 -0.000000000059 -668.104580877590 -0.000000000010 -668.104580877587 0.000000000003 -668.104580878 18 6.652471767505e+02 -3.590089604874e+03 1.241267889575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29264506e+00 4.24891911e-01 -8.17500282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 1 1 1 1 1 -0.053933028 0.035816034 0.076301269 -0.000519406 -0.060453821 -0.028064750 0.027888005 -0.026017060 -0.057254723 0.007689951 -0.002659559 -0.010402395 0.002606713 -0.001180818 0.017271871 0.013436844 0.010171543 -0.011190026 0.013300405 -0.020591844 -0.004530840 -0.002230525 0.009020213 0.014602955 0.000400404 0.003344176 0.009627877 -0.009686531 -0.005228755 -0.011946600 0.000016912 0.052860933 0.024872150 -0.009961793 0.004617334 -0.014193156 -0.004749155 0.004414188 -0.002609496 -0.000571171 -0.007596580 0.003591728 -0.002633969 -0.006595614 0.003594637 0.001441980 -0.001878164 0.000797292 -0.001319366 0.004465196 0.003707269 -0.002693527 0.007752290 -0.001743918 -0.002171843 -0.003630254 -0.000353345 0.002147373 -0.002630789 -0.009101557 0.002482548 -0.002776035 -0.007691736 -0.002960233 0.003976505 -0.003562578 0.004336378 0.004543820 0.003476313 0.005276718 -0.002374793 -0.004886117 0.004365695 -0.000647782 0.005595219 0.002766397 0.004167117 0.007308213 -0.002255228 -0.001808791 0.001824266 0.001676879 0.003992385 0.001178641 0.002685629 -0.001995635 -0.001877871 -0.001832401 -0.003783554 -0.004677749 0.003157710 0.004514431 0.005118224 -0.002858192 -0.001310674 -0.000450315 0.004699824 -0.000495643 -0.004330752 0.076301269 0.016222131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.126856094002 -668.126892881111 -0.000036787110 -668.126886519963 0.000006361148 -668.126894272383 -0.000007752420 -668.126894366122 -0.000000093739 -668.126894400307 -0.000000034185 -668.126894401604 -0.000000001297 -668.126894401704 -0.000000000100 -668.126894401707 -0.000000000003 -668.126894401711 -0.000000000005 -668.126894402 10 6.648808105033e+02 -3.569850341550e+03 1.231384038048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 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 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 -18.719861 -18.677554 -14.120557 -14.024339 -14.018162 -10.010490 -9.941377 -9.937348 -9.932630 -9.931879 -9.931365 -9.929571 -9.924485 -9.882439 -0.949733 -0.940856 -0.852257 -0.841793 -0.740071 -0.711161 -0.691865 -0.675065 -0.642275 -0.606232 -0.600297 -0.568354 -0.535139 -0.486810 -0.473289 -0.446959 -0.444947 -0.434890 -0.422066 -0.419757 -0.408087 -0.399872 -0.390800 -0.374461 -0.363940 -0.358493 -0.350117 -0.347792 -0.346370 -0.338026 -0.327729 -0.320050 -0.318002 -0.315016 -0.308855 -0.298454 -0.217427 -0.193643 -0.187770 -0.144337 -0.143474 -0.007148 0.041340 0.066928 0.070050 0.078367 0.083891 0.090804 0.092836 0.100063 0.104988 0.108954 0.113795 0.117827 0.132685 0.133405 0.139999 0.147496 0.153620 0.158944 0.166705 0.170848 0.176707 0.180043 0.182060 0.186597 0.190124 0.196012 0.214834 0.218758 0.220901 0.227474 0.238425 0.242968 0.256695 0.266191 0.272205 0.281497 0.293383 0.300032 0.312980 0.314129 0.317370 0.327324 0.333577 0.345784 0.352430 0.357968 0.372301 0.388045 0.391339 0.412185 0.426026 0.433393 0.448266 0.458472 0.476064 0.499259 0.505061 0.525261 0.545689 0.551723 0.599538 0.622908 0.651046 0.683603 0.700088 0.706080 0.743222 0.781026 0.805629 0.809958 0.824317 0.842893 0.845883 0.876861 0.886130 0.897629 0.900739 0.911121 0.953561 0.957139 0.980115 0.993425 1.004482 1.024259 1.046760 1.059285 1.073233 1.083773 1.096112 1.099671 1.116270 1.128744 1.154744 1.159327 1.168980 1.183888 1.199170 1.213902 1.230308 1.256910 1.319378 1.361421 1.459000 1.484787 1.531265 1.561146 1.661629 1.733417 22.401011 22.488739 22.517781 22.554363 22.560172 22.568381 22.625216 22.632769 22.662472 31.444102 31.505913 31.549736 41.556539 41.584626 29.117764 29.122130 22.050701 22.047072 22.046933 15.959286 15.956242 15.957137 15.956266 15.955586 15.957708 15.959403 15.957204 15.957285 2.151422 2.134419 2.202100 1.872453 2.299348 1.470797 1.483311 1.535821 1.589141 1.587335 1.472974 1.552209 1.529601 1.407771 1.346350 1.271694 1.426481 1.244322 1.223539 1.310834 1.201249 1.145876 1.203499 1.161074 1.279665 1.286672 1.405078 1.235751 1.484897 1.626567 1.245574 1.296285 1.616515 1.462097 1.646834 1.254569 2.200522 1.893756 2.153247 2.257662 2.270377 2.226079 1.721337 1.580756 1.250275 1.737979 1.628973 1.666325 1.629002 1.358279 1.311677 1.518432 1.288624 1.168846 1.339514 1.150344 1.245671 1.328527 1.161687 1.382460 1.317301 1.339607 1.207553 1.379889 1.361848 1.411427 1.274551 1.824136 1.482492 1.280988 1.536353 1.395248 1.525414 1.227418 1.124869 1.348226 1.555170 1.921138 1.944007 1.907873 2.049650 2.131658 1.918967 1.751483 1.628708 1.949802 1.616076 2.039185 1.985476 2.449160 1.855708 1.977056 1.972993 2.144574 2.503635 2.201120 2.315442 1.657172 2.510594 2.155683 1.775387 2.120317 2.329186 2.421861 2.208477 2.417538 2.412500 2.447537 2.558309 2.568069 2.537412 2.740082 2.534781 2.646763 2.691870 2.953131 2.919538 2.841570 2.833462 2.848599 2.860748 2.842029 2.829044 2.850739 2.975315 2.880919 2.672164 2.830639 2.694441 2.681126 2.575600 2.665972 2.649391 2.900381 2.667869 2.673750 2.701859 2.732888 2.703674 2.712931 2.744096 3.024254 2.772176 2.918837 3.609009 3.303784 3.918681 4.393724 5.052662 5.208766 57.394502 57.398648 57.405088 57.399246 57.410395 57.401509 57.379190 57.380595 57.390365 80.069042 80.072370 80.072703 105.848710 105.843738 6.648808105032D+02 PT1895.400S Tue Dec 5 01:32:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H H -0.443584 -0.253531 0.092220 -0.170987 -0.152065 -0.367162 -0.374468 -0.435236 -0.418031 -0.592779 0.267286 -0.341577 -0.655072 -0.676293 0.245596 0.216550 0.260026 0.238909 0.228152 0.264410 0.255999 0.229313 0.250792 0.208432 0.254731 0.245745 0.207536 0.226281 0.226996 0.275381 0.207714 0.257348 0.221367 0.00000 -10.01049 -9.94138 -9.93735 -9.93263 -9.93188 -9.93137 -9.92957 -9.92449 -9.88244 -0.94973 -0.94086 -0.85226 -0.84179 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13279 0.85904 0.96853 0.98656 1.16566 1.19788 0.90741 0.46101 0.47756 0.30055 1.13250 0.85922 0.96731 0.86414 1.28852 1.02571 1.07083 0.44599 0.25104 0.39915 1.15961 0.83067 0.84893 0.74919 0.97767 0.98428 0.96525 0.15648 0.15740 0.13100 1.15921 0.83106 0.81783 0.71799 0.96502 0.96266 1.14087 0.13965 0.09034 0.33543 1.15917 0.83115 0.81578 0.69307 0.99348 1.00876 1.07901 0.16662 0.13930 0.26445 1.17440 0.81403 0.73963 0.61364 0.85560 0.86321 0.89146 0.09563 0.17497 0.13424 1.17440 0.81405 0.74079 0.60975 0.89806 0.78753 0.92658 0.13358 0.09364 0.18849 1.17429 0.81415 0.73100 0.65757 0.89525 0.82889 0.92117 0.10312 0.10794 0.18343 1.17428 0.81419 0.73252 0.64086 0.86128 0.88294 0.90386 0.09965 0.14958 0.14527 1.17435 0.81415 0.74476 0.66704 0.84938 0.96172 0.85147 0.14353 0.22121 0.13332 1.17448 0.81437 0.78670 0.16882 0.84886 0.85274 0.79161 0.07252 0.04395 0.16980 1.17434 0.81429 0.73585 0.61726 0.82020 0.93434 0.87050 0.07017 0.14600 0.14856 1.17425 0.81440 0.73231 0.71382 0.96150 0.83669 0.89035 0.22547 0.12660 0.18163 1.17425 0.81440 0.72643 0.67608 0.89065 0.91386 0.90315 0.16971 0.20907 0.18784 0.51074 0.24206 0.51186 0.27503 0.51040 0.24298 0.51131 0.24503 0.51561 0.25165 0.50502 0.22428 0.50696 0.22764 0.50851 0.24885 0.50875 0.23815 0.50988 0.28763 0.50860 0.23477 0.51124 0.24312 0.51617 0.28290 0.51227 0.26776 0.51212 0.25754 0.50969 0.22099 0.51139 0.28923 0.50724 0.22946 0.50918 0.27759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H H -0.456988 -0.304411 0.039503 -0.160062 -0.150783 -0.356802 -0.366860 -0.416790 -0.404435 -0.560934 0.276148 -0.331522 -0.657023 -0.665439 0.247196 0.213109 0.246622 0.243652 0.232741 0.270697 0.265403 0.242636 0.253098 0.202490 0.256633 0.245638 0.200931 0.219966 0.230343 0.269313 0.199386 0.263305 0.213235 0.00000 7.65215745e-01 6.96949228e-01 -1.10779860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9450 1.7715 -2.8157 3.8535 -88.7911 -85.6523 -84.6257 12.5470 12.2278 -3.0914 -2.4347 0.7041 1.7307 12.5470 12.2278 -3.0914 56.9331 -1.1191 1.2006 -10.8498 -19.0785 -46.9055 0.9722 -6.8823 5.5057 8.3200 -3566.4945 -636.6328 -420.3181 76.7729 130.8736 -5.4669 -31.8225 -5.5450 -14.4083 -679.9211 -654.1518 -172.5355 -22.2484 6.1592 -6.0929 0 -668.1268944 3.715E-9 4.847E-5 -1.8101655,0.5234491,1.2867164,9.3284195,9.0910686,-2.2983763 C01 [X(C9H19N3O2)] 0.7652157 0.6969492 -1.1077986 @ -0.000121261 -0.000000572 -0.000023156 0.000030000 0.000065604 0.000028260 0.000102000 0.000075386 0.000016101 -0.000008291 -0.000103966 -0.000070027 -0.000031662 -0.000090425 -0.000162023 -0.000032032 0.000041834 -0.000029520 0.000010300 -0.000147502 0.000061726 0.000013949 0.000144943 -0.000017240 -0.000008369 -0.000032258 0.000056521 -0.000158219 -0.000036388 -0.000040869 0.000034507 0.000014744 0.000057832 0.000018289 0.000013309 0.000020097 0.000050684 0.000071648 0.000094843 0.000031235 -0.000040744 0.000041987 0.000008116 -0.000003584 -0.000003898 0.000002714 -0.000025821 0.000018933 0.000008631 0.000012613 0.000027551 0.000006354 -0.000010902 0.000037560 0.000019318 -0.000023518 -0.000021286 -0.000021315 -0.000021035 -0.000002767 -0.000023609 0.000012225 -0.000019972 0.000049038 0.000000513 0.000024503 0.000025173 -0.000037370 0.000024056 0.000010660 -0.000009180 0.000053660 0.000031462 -0.000000461 0.000026774 -0.000029781 -0.000020908 -0.000018477 0.000014642 0.000038777 -0.000024431 -0.000002665 -0.000023396 -0.000039014 -0.000009448 0.000014943 -0.000004057 -0.000004467 0.000020074 -0.000043347 -0.000004071 0.000016199 -0.000053705 0.000009064 0.000050828 -0.000015582 -0.000020947 0.000034389 -0.000001033 182.11519999999996 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221369 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1322.inp" -scrdir="/scratch/" chk=000221369-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 000221369 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000625 0.000152 0.072980 0.026446 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.264045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.4586041008 178 412 178 55 55 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298872 0.000000 1.431691 4.347825 0.000000 3.435183 2.358089 2.921209 0.000000 5.680601 2.339470 4.978183 2.389630 0.000000 2.429169 4.024257 1.542955 2.488453 4.011891 0.000000 2.440380 3.331890 1.545328 2.495983 4.583764 2.504545 0.000000 2.875831 3.583389 2.506737 1.484635 3.015539 1.540300 2.926442 0.000000 2.888479 2.779601 2.502925 1.481504 3.718069 2.913435 1.536046 2.459621 0.000000 2.406684 5.337655 1.516221 4.320774 6.164996 2.501537 2.505038 3.851073 3.848213 0.000000 4.734294 1.278474 3.952145 1.416660 1.398167 3.334499 3.293447 2.536314 2.465521 5.148693 0.000000 7.004076 2.767291 6.140102 3.738186 1.482755 5.153243 5.637178 4.387838 4.923418 7.162165 2.459884 0.000000 5.898591 3.659324 5.509879 2.892946 1.472217 4.456091 5.355029 3.136846 4.293782 6.821685 2.530397 2.517803 0.000000 7.984195 3.277358 7.205522 4.569837 2.532176 6.405957 6.459954 5.503098 5.551342 8.301447 3.274626 1.545079 3.264870 0.000000 2.617148 5.088224 2.123471 3.444077 4.802904 1.102316 3.435661 2.186769 3.892314 2.684441 4.320803 5.932480 5.035405 7.262229 0.000000 3.382018 3.639492 2.179236 2.784416 3.799522 1.107028 2.746305 2.202429 3.312736 2.728385 3.160228 4.683147 4.534628 6.011164 1.816421 0.000000 3.391216 2.847548 2.183822 2.790948 4.403795 2.750912 1.105147 3.331797 2.188378 2.735700 3.116378 5.215345 5.427042 6.068478 3.741546 2.527977 0.000000 2.627897 4.159713 2.123880 3.449482 5.598942 3.433720 1.101722 3.898649 2.186928 2.691714 4.266180 6.634012 6.340195 7.342413 4.225391 3.737435 1.817922 0.000000 3.870290 3.877540 3.463119 2.138224 2.641438 2.164981 3.922622 1.100276 3.416903 4.655894 2.703093 3.928334 2.526420 5.164702 2.532851 2.527466 4.145747 4.943761 0.000000 2.478065 4.446364 2.704274 2.123185 3.850240 2.146242 3.295939 1.104778 2.714714 4.099496 3.396526 5.294844 3.645062 6.291653 2.456047 3.086012 3.979412 4.067062 1.803265 0.000000 2.514049 3.808251 2.720321 2.109332 4.414800 3.298471 2.152478 2.710920 1.103898 4.119145 3.330295 5.738441 4.673351 6.316040 4.080599 3.975796 3.081970 2.462829 3.719255 2.496392 0.000000 3.898225 2.454807 3.461896 2.113609 3.861804 3.897993 2.163063 3.403374 1.100709 4.656861 2.555022 4.871010 4.583135 5.220389 4.927713 4.105837 2.498667 2.552739 4.235709 3.721401 1.811846 0.000000 2.603444 6.156204 2.118798 4.901011 6.663854 2.713270 3.444023 4.114344 4.617525 1.100193 5.802796 7.700629 7.162628 8.937473 2.427035 3.070534 3.740734 3.672547 4.792629 4.231743 4.751491 5.533291 0.000000 3.379222 5.075937 2.182026 4.521397 6.053808 2.762373 2.765569 4.184917 4.178103 1.106114 5.061784 6.855854 6.897766 8.023556 3.070702 2.523608 2.532415 3.080303 4.860154 4.682108 4.695859 4.849694 1.818887 0.000000 2.610304 5.849999 2.117110 4.901706 6.920270 3.439587 2.712642 4.619484 4.113703 1.099906 5.783493 7.936764 7.588408 8.962716 3.667349 3.731154 3.070946 2.431136 5.531908 4.730040 4.254446 4.803926 1.791106 1.816825 0.000000 6.970513 2.474964 5.928586 3.905397 2.099047 5.016577 5.367867 4.566289 4.926546 6.768654 2.564362 1.102915 3.404386 2.171825 5.838053 4.348076 4.753106 6.345246 4.229179 5.581483 5.873564 4.844916 7.364254 6.312675 7.536305 0.000000 7.549884 3.797241 6.714193 4.436337 2.101745 5.540548 6.420045 4.785926 5.752153 7.694253 3.320791 1.107327 2.646399 2.195685 6.161546 5.061166 6.019114 7.464530 4.094609 5.669194 6.503302 5.830018 8.107531 7.380992 8.556358 1.790677 0.000000 6.069667 4.414568 5.689713 3.470232 2.153834 4.427949 5.812336 3.238518 4.934120 6.905865 3.251140 2.997282 1.108762 3.994620 4.790997 4.498794 5.876886 6.843732 2.323522 3.730158 5.274719 5.393390 7.090540 6.976239 7.770958 3.798686 2.743783 0.000000 6.908249 4.208946 6.552079 3.805910 2.119612 5.550571 6.274072 4.213294 5.107106 7.881739 3.266658 2.645850 1.106835 2.907652 6.141544 5.593693 6.317193 7.218634 3.626258 4.648019 5.461556 5.222318 8.255864 7.936270 8.616739 3.704756 2.675874 1.790052 0.000000 5.238960 3.822139 5.081846 2.476629 2.116520 4.216693 4.947922 2.724237 3.737652 6.502065 2.625440 3.416451 1.101313 4.020768 4.788293 4.545681 5.235726 5.846515 2.385135 2.945521 3.894122 4.103472 6.836560 6.743637 7.177128 4.207095 3.709727 1.799034 1.786951 0.000000 8.242082 3.972918 7.629392 4.820130 2.812829 6.804053 6.946457 5.699856 5.855255 8.842813 3.716109 2.209494 3.028441 1.105767 7.605467 6.561051 6.708792 7.818349 5.302665 6.344856 6.465514 5.556909 9.427054 8.680302 9.498844 3.105845 2.583729 3.797056 2.333303 3.720848 0.000000 7.725866 2.751535 6.945143 4.359055 2.814254 6.368795 5.997606 5.519390 5.080542 8.033974 3.074603 2.178782 3.728525 1.102662 7.324658 5.997406 5.597126 6.775346 5.399430 6.281314 5.875001 4.562812 8.775016 7.764471 8.583392 2.483577 3.101197 4.614359 3.500830 4.254422 1.796015 0.000000 8.959537 4.079425 8.096372 5.582373 3.476640 7.258375 7.346082 6.463349 6.546044 9.097120 4.233743 2.188790 4.210733 1.105728 8.092349 6.749855 6.844415 8.225596 6.065033 7.304427 7.361387 6.183516 9.735090 8.719083 9.779359 2.527522 2.518482 4.794934 3.786518 5.054373 1.785968 1.792496 0.000000 C9H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,13,10,12,8,9,6,7,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,12.4,13.1,14.1/rA:33O1O1N4NNCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3;s3;s4s6;s4s7;s3;s2s4s5;s5;s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5833513 0.3589246 0.3378733 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= 7503 NPrTT= 37479 LenC2= 6992 LenP2D= 23380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.47D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -667.730346845877 -667.363002134881 0.367344710996 -667.934484287890 -0.571482153009 -668.111505321156 -0.177021033266 -668.122597652326 -0.011092331170 -668.126129604228 -0.003531951902 -668.126761717793 -0.000632113565 -668.126845956358 -0.000084238565 -668.126853966396 -0.000008010038 -668.126855476230 -0.000001509834 -668.127007131635 -0.000151655405 -668.127007372733 -0.000000241098 -668.127007377021 -0.000000004288 -668.127007482417 -0.000000105397 -668.127007485474 -0.000000003057 -668.127007485873 -0.000000000399 -668.127007485956 -0.000000000083 -668.127007485978 -0.000000000022 -668.127007485976 0.000000000002 -668.127007486 19 6.648800556951e+02 -3.569849317477e+03 1.231383650195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783565. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 1.50D+02 5.23D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 8.27D+01 2.65D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 1.15D-01 3.35D-02. 99 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 4.21D-05 5.51D-04. 52 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 2.92D-09 5.46D-06. 3 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 1.14D-13 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.461 -1.964 118.796 -4.578 -0.632 103.987 216.547 2.563 224.956 -23.089 -9.813 180.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.700S Tue Dec 5 01:39:44 2017 -18.71987 -18.67755 -14.12057 -14.02435 -14.01820 -10.01050 -9.94139 -9.93738 -9.93264 -9.93187 -9.93137 -9.92957 -9.92450 -9.88243 -0.94974 -0.94086 -0.85227 -0.84181 -0.74007 -0.71116 -0.69187 -0.67507 -0.64228 -0.60623 -0.60030 -0.56836 -0.53515 -0.48682 -0.47331 -0.44696 -0.44496 -0.43490 -0.42207 -0.41976 -0.40809 -0.39988 -0.39080 -0.37445 -0.36394 -0.35849 -0.35012 -0.34779 -0.34637 -0.33803 -0.32773 -0.32005 -0.31800 -0.31502 -0.30885 -0.29846 -0.21744 -0.19365 -0.18778 -0.14433 -0.14347 -0.00715 0.04132 0.06691 0.07004 0.07837 0.08389 0.09080 0.09283 0.10005 0.10498 0.10895 0.11380 0.11783 0.13268 0.13342 0.13999 0.14749 0.15361 0.15895 0.16672 0.17084 0.17670 0.18004 0.18205 0.18659 0.19011 0.19599 0.21482 0.21874 0.22089 0.22748 0.23843 0.24297 0.25667 0.26618 0.27220 0.28147 0.29337 0.30002 0.31297 0.31412 0.31735 0.32733 0.33357 0.34573 0.35241 0.35797 0.37228 0.38803 0.39133 0.41220 0.42603 0.43333 0.44826 0.45843 0.47606 0.49924 0.50501 0.52521 0.54566 0.55170 0.59952 0.62295 0.65103 0.68348 0.70006 0.70604 0.74321 0.78101 0.80553 0.80995 0.82424 0.84289 0.84593 0.87688 0.88614 0.89764 0.90074 0.91110 0.95358 0.95714 0.98014 0.99341 1.00449 1.02426 1.04674 1.05928 1.07323 1.08377 1.09611 1.09966 1.11627 1.12873 1.15474 1.15931 1.16896 1.18388 1.19917 1.21390 1.23034 1.25689 1.31936 1.36140 1.45898 1.48478 1.53125 1.56115 1.66160 1.73338 22.40100 22.48873 22.51778 22.55436 22.56016 22.56839 22.62520 22.63277 22.66246 31.44409 31.50589 31.54971 41.55654 41.58462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H H -0.456897 -0.304444 0.039234 -0.160171 -0.150890 -0.356634 -0.366831 -0.417407 -0.404215 -0.560839 0.276389 -0.331447 -0.657172 -0.665294 0.247228 0.213100 0.246599 0.243646 0.232903 0.270847 0.265417 0.242622 0.253096 0.202477 0.256611 0.245631 0.200926 0.220015 0.230343 0.269382 0.199353 0.263233 0.213187 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 O N N N C C C C C C C C C -0.456897 -0.304444 0.039234 -0.160171 -0.150890 0.103693 0.123414 0.086342 0.103824 0.151345 0.276389 0.115110 0.062568 0.010479 0.00000 -7.73800001e-01 4.69936483e-01 1.21597642e+00 1.56460638e+02 -1.96357072e+00 1.18796120e+02 -4.57823555e+00 -6.32178127e-01 1.03986599e+02 -9.1819 -5.6010 -0.0006 0.0006 0.0007 23.1727 40.7428 67.7464 80.2477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0348 67.1378 80.0285 97.9015 144.4217 165.7017 184.3532 207.9387 220.4323 232.5208 251.8373 285.4086 313.4657 322.0922 366.6922 373.2685 408.0026 420.8484 441.0571 464.9310 482.4828 547.0035 550.1441 611.7944 664.6126 693.2248 723.2210 760.3455 780.9952 833.8997 844.1074 891.8345 926.2546 951.9788 979.0593 1007.2168 1028.5996 1048.0708 1058.1154 1068.7974 1085.8110 1114.4155 1118.1820 1129.5971 1152.7944 1171.5465 1191.8641 1216.7532 1228.8238 1256.1263 1285.4163 1286.2115 1326.6884 1338.5564 1339.2141 1351.3276 1356.4849 1369.3636 1379.2695 1395.3498 1409.1324 1426.9325 1430.8149 1438.3046 1447.5166 1449.1091 1452.2130 1464.5305 1467.4958 1469.1654 1483.2133 1489.6493 1496.7840 1566.8599 2955.1425 2983.8639 2988.6608 2995.5201 2999.5533 3018.4592 3025.3837 3028.0080 3032.3854 3065.4775 3082.6690 3094.3846 3101.2871 3105.0681 3105.2687 3111.7306 3112.3100 3115.8158 3144.3881 3.9802 3.5434 3.1325 3.9738 3.3933 3.7292 2.5756 1.6888 1.1244 1.0581 1.6394 2.6191 2.4240 2.8821 2.3829 2.5699 3.1097 2.2394 2.9165 4.1680 3.0490 4.1899 3.4108 2.4719 3.6100 4.9843 7.4571 2.0590 1.2327 4.9939 2.9732 1.9855 2.2565 2.6307 1.9929 2.6984 2.1189 2.0844 1.7856 1.7408 1.6952 2.0099 1.4569 1.8084 1.7998 2.4075 1.8377 2.4590 1.9642 1.3196 1.3520 1.6168 1.3304 1.4336 1.2446 1.2606 1.2637 1.5178 1.2378 1.7390 1.1787 1.1212 1.0912 1.1552 1.0675 1.1151 1.0926 1.0673 1.1045 1.1790 1.0621 1.0536 1.1685 5.9177 1.0389 1.0365 1.0380 1.0644 1.0595 1.0594 1.0629 1.0975 1.0617 1.0986 1.0983 1.1017 1.0976 1.1023 1.1014 1.0993 1.1002 1.1039 1.1035 0.0038 0.0094 0.0118 0.0224 0.0417 0.0603 0.0516 0.0430 0.0322 0.0337 0.0613 0.1257 0.1403 0.1762 0.1888 0.2110 0.3050 0.2337 0.3343 0.5308 0.4182 0.7387 0.6082 0.5451 0.9395 1.4112 2.2981 0.7013 0.4430 2.0460 1.2482 0.9304 1.1406 1.4046 1.1255 1.6129 1.3209 1.3490 1.1779 1.1717 1.1775 1.4707 1.0732 1.3596 1.4092 1.9469 1.5381 2.1449 1.7475 1.2268 1.3162 1.5759 1.3797 1.5134 1.3152 1.3563 1.3701 1.6769 1.3874 1.9949 1.3789 1.3450 1.3161 1.4081 1.3179 1.3797 1.3576 1.3487 1.4014 1.4994 1.3767 1.3775 1.5424 8.5599 5.3456 5.4371 5.4625 5.6273 5.6162 5.6872 5.7322 5.9290 5.7521 6.0824 6.1490 6.2152 6.2200 6.2620 6.2576 6.2715 6.2789 6.3145 6.4280 3.9485 2.0947 3.8565 7.8057 4.3076 7.7549 3.9644 3.0264 0.2405 0.1274 4.1295 3.3478 0.1679 3.5617 10.4810 28.2150 11.7219 6.4665 4.1415 20.1936 2.3010 2.6517 3.7539 1.9181 0.8630 1.0378 17.0665 1.9724 10.5523 10.0442 5.0377 0.3099 29.9676 2.5505 8.4442 11.5589 49.5010 6.9365 0.4459 22.4701 43.6587 11.0259 22.0730 4.0341 16.2996 16.2708 95.4511 9.3340 5.5552 1.1861 13.1044 141.1268 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