Gaussian 09 GINC-KIMIK2062 CBGUSER 000146826 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11831.inp" -scrdir="/scratch/" chk=000146826.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146826 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 13 14 14 15 15 15 16 16 17 17 18 10 8 12 26 4 11 16 13 6 7 19 20 8 21 22 10 12 23 24 10 11 13 14 25 15 17 27 28 29 30 18 31 18 32 33 1.2343 1.4514 1.3705 1.0142 1.3607 1.399 1.3995 1.3337 1.5403 1.5027 1.0968 1.0941 1.5337 1.0957 1.0984 1.4611 1.3397 1.096 1.0948 1.4681 1.3525 1.381 1.4233 1.083 1.4744 1.346 1.0847 1.0952 1.0949 1.0947 1.3422 1.0832 1.452 1.0845 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 4 4 11 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 10 2 2 2 6 6 23 10 10 11 1 1 7 3 3 9 2 2 7 4 4 9 11 11 17 13 13 13 28 28 29 3 3 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 26 26 11 16 16 13 7 19 20 19 20 20 8 21 22 21 22 22 10 12 12 6 23 24 23 24 24 11 13 13 7 9 9 9 14 14 7 25 25 9 15 15 17 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 122.2641 119.4164 117.6489 110.7898 127.4368 121.7734 104.5925 111.7762 109.2313 106.6965 109.0769 112.2027 107.7326 112.1605 109.9947 108.7137 110.1145 108.8387 106.8578 119.9531 121.1361 118.9045 109.6845 109.2449 109.8654 109.9848 110.2344 107.7972 125.0817 128.2058 106.7125 120.5265 122.449 116.9983 105.8465 118.166 135.9874 122.8474 112.6531 124.4984 112.0586 119.2074 128.7339 119.5665 119.859 120.5746 111.8189 110.7868 110.4109 107.5573 107.938 108.1889 119.88 117.3373 122.7827 121.405 120.8081 117.7869 119.2091 121.8214 118.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 26 26 26 8 8 26 26 11 16 4 4 16 16 4 4 11 11 3 3 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 3 3 9 9 4 4 4 9 9 9 11 11 27 27 3 3 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 8 8 12 12 12 12 4 4 11 11 11 11 16 16 16 16 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 23 24 6 23 24 7 25 7 25 13 13 9 14 9 14 18 31 18 31 9 15 8 21 22 8 21 22 8 21 22 10 12 10 12 10 12 2 23 24 2 23 24 2 23 24 1 9 1 9 2 25 2 25 1 7 1 7 3 14 3 14 4 15 4 15 17 27 17 27 28 29 30 28 29 30 18 32 18 32 17 33 17 33 16 33 16 33 -32.6882 87.9332 -154.0089 156.9214 -82.4573 35.6006 6.4973 -173.142 177.0491 -2.5902 0.0042 -179.982 -0.0045 -179.9891 179.9826 -0.002 179.9836 -0.0063 -0.0012 -179.9911 -0.0025 179.9216 -44.0201 -166.9315 76.3837 76.7847 -46.1267 -162.8116 -167.0214 70.0671 -46.6177 -160.8833 18.1882 78.2221 -102.7064 -41.068 138.0035 50.4641 -69.7078 171.5625 173.3079 53.1361 -65.5936 -69.8671 169.961 51.2313 177.2763 -0.9067 -1.8159 -179.999 1.5459 -178.8579 -179.373 0.2232 91.8643 -89.9904 -88.0597 90.0856 -179.9349 0.0457 0.0028 179.9833 179.9348 0.0198 -0.0002 -179.9152 -0.0003 -179.969 -179.979 0.0522 -14.0371 -134.0064 106.1586 165.8727 45.9034 -73.9317 0.0055 -179.9765 179.974 -0.0079 0.0063 -179.9925 179.9957 -0.0032 -0.0087 179.9902 179.9738 -0.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 198 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= 9591 NPrTT= 49251 LenC2= 8748 LenP2D= 29029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.90D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00527 0.00642 0.00945 0.01158 0.01400 0.01644 0.01731 0.01811 0.01865 0.01902 0.01965 0.02030 0.02069 0.02152 0.02290 0.02339 0.02403 0.02517 0.02563 0.03527 0.03586 0.03712 0.04635 0.04922 0.05186 0.05765 0.06097 0.07488 0.07607 0.07870 0.08013 0.09053 0.09108 0.10422 0.12081 0.14782 0.15783 0.15967 0.15997 0.16011 0.16015 0.16054 0.16056 0.16200 0.19208 0.19913 0.22037 0.22533 0.22779 0.24136 0.24461 0.24694 0.24915 0.25132 0.25925 0.27644 0.28170 0.31138 0.31729 0.32851 0.33916 0.34131 0.34162 0.34184 0.34243 0.34258 0.34268 0.34337 0.34479 0.34879 0.35462 0.35572 0.35596 0.35632 0.35731 0.36124 0.36864 0.37632 0.39860 0.40697 0.42183 0.44135 0.45281 0.47520 0.49025 0.50637 0.53637 0.54688 0.55299 0.55574 0.57691 0.87318 RFO step: Lambda=-2.91470630D-07. 1 2 3 0.00162051 0.00000188 0.00000000 0.00000170 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.43464 2.79083 2.59783 1.92499 2.64027 2.69152 2.60548 2.59759 2.93072 2.88731 2.09490 2.08909 2.92047 2.08881 2.09023 2.79124 2.62086 2.09800 2.08983 2.81460 2.68878 2.71608 2.69660 2.07052 2.83588 2.64053 2.06521 2.08251 2.08312 2.09015 2.62579 2.06168 2.71470 2.06821 2.06498 2.12161 2.07683 2.08472 1.96430 2.16256 2.15606 1.81476 1.92248 1.89785 1.91689 1.95764 1.91956 1.84786 1.93571 1.93043 1.91171 1.90204 1.90201 1.88089 2.16584 2.06988 2.04087 1.91637 1.92306 1.90011 1.91596 1.93089 1.87708 2.24949 2.18960 1.83990 2.12560 2.07185 2.08543 1.83992 2.04593 2.39473 2.16549 2.04576 2.07171 1.96540 2.08687 2.23072 2.09024 2.07312 2.11943 1.92205 1.91850 1.93838 1.92336 1.89503 1.86570 2.07471 2.02267 2.18572 2.10471 2.09350 2.08492 2.09377 2.07915 2.11011 -0.46180 1.65056 -2.57806 2.67131 -1.49952 0.55505 -0.03568 3.08267 3.11443 -0.05040 0.01401 -3.10367 0.00476 -3.07252 3.12254 0.04527 3.09774 -0.03048 -0.01736 3.13760 -0.02805 3.13342 -0.92750 -3.03997 1.17256 1.22427 -0.88820 -2.95885 -3.04432 1.12640 -0.94425 -2.56858 0.44592 1.59815 -1.67054 -0.45337 2.56113 0.93259 -1.18405 3.03024 3.06171 0.94508 -1.12381 -1.17324 2.99332 0.92442 2.80231 -0.31212 -0.21412 2.95463 0.04316 -3.07487 3.06673 -0.05129 2.36243 -0.80549 -0.66613 2.44914 -3.06686 -0.00950 -0.02072 3.03664 3.08201 -0.08146 0.03163 -3.13185 -0.03899 3.07281 -3.08924 0.02256 -0.13535 -2.25767 1.96448 3.02946 0.90715 -1.15389 0.00753 3.13718 -3.10346 0.02619 -0.01667 -3.13976 3.11020 -0.01289 0.02147 -3.13897 -3.10824 0.01451 0.00003 0.00000 0.00009 0.00000 -0.00007 0.00003 -0.00001 -0.00006 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00012 -0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00004 0.00000 0.00001 -0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00001 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00007 0.00000 -0.00004 0.00004 0.00002 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0.00015 -0.00050 -0.00035 -0.00013 0.00002 0.00051 0.00029 -0.00022 -0.00022 0.00000 -0.00057 -0.00057 -0.00034 -0.00044 -0.00044 -0.00021 0.00096 0.00097 0.00128 0.00128 0.00096 0.00096 -0.00068 -0.00085 -0.00093 -0.00068 -0.00086 -0.00094 -0.00087 -0.00104 -0.00112 -0.00039 -0.00041 -0.00038 -0.00041 -0.00120 -0.00099 -0.00115 -0.00094 0.00089 0.00092 0.00190 0.00193 0.00060 0.00075 -0.00027 -0.00011 -0.00095 -0.00071 -0.00016 0.00009 -0.00009 -0.00005 -0.00026 -0.00022 0.00476 0.00483 0.00510 0.00450 0.00458 0.00484 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00014 -0.00012 -0.00001 0.00003 -0.00008 0.00002 -0.00009 2.43473 2.79088 2.59782 1.92500 2.64028 2.69150 2.60544 2.59754 2.93070 2.88727 2.09489 2.08903 2.92038 2.08882 2.09025 2.79136 2.62088 2.09800 2.08982 2.81444 2.68882 2.71587 2.69663 2.07052 2.83583 2.64045 2.06515 2.08248 2.08317 2.09008 2.62569 2.06168 2.71479 2.06820 2.06496 2.12185 2.07663 2.08470 1.96428 2.16259 2.15605 1.81474 1.92256 1.89768 1.91673 1.95742 1.91978 1.84812 1.93592 1.93035 1.91172 1.90197 1.90208 1.88074 2.16626 2.06961 2.04072 1.91629 1.92315 1.90004 1.91614 1.93070 1.87715 2.24963 2.18935 1.83992 2.12546 2.07158 2.08584 1.83988 2.04587 2.39483 2.16559 2.04565 2.07172 1.96545 2.08674 2.23080 2.09030 2.07323 2.11927 1.92207 1.91854 1.93837 1.92327 1.89529 1.86547 2.07480 2.02283 2.18547 2.10468 2.09354 2.08490 2.09371 2.07921 2.11011 -0.46123 1.65136 -2.57717 2.67492 -1.49567 0.55899 -0.03530 3.08285 3.11176 -0.05328 0.01331 -3.10404 0.00537 -3.07203 3.12282 0.04542 3.09725 -0.03084 -0.01748 3.13762 -0.02753 3.13371 -0.92773 -3.04019 1.17257 1.22370 -0.88876 -2.95919 -3.04476 1.12596 -0.94446 -2.56762 0.44688 1.59943 -1.66926 -0.45241 2.56209 0.93191 -1.18490 3.02931 3.06104 0.94422 -1.12475 -1.17410 2.99227 0.92330 2.80192 -0.31253 -0.21451 2.95423 0.04196 -3.07586 3.06558 -0.05224 2.36332 -0.80457 -0.66423 2.45107 -3.06626 -0.00874 -0.02099 3.03653 3.08106 -0.08217 0.03147 -3.13176 -0.03908 3.07276 -3.08951 0.02233 -0.13059 -2.25283 1.96958 3.03397 0.91173 -1.14905 0.00754 3.13719 -3.10350 0.02616 -0.01664 -3.13962 3.11008 -0.01290 0.02149 -3.13905 -3.10822 0.01442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000026 0.006929 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.294563e-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 R34 R35 1 2 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 13 14 14 15 15 15 16 16 17 17 18 10 8 12 26 4 11 16 13 6 7 19 20 8 21 22 10 12 23 24 10 11 13 14 25 15 17 27 28 29 30 18 31 18 32 33 1.2884 1.4768 1.3747 1.0187 1.3972 1.4243 1.3788 1.3746 1.5509 1.5279 1.1086 1.1055 1.5454 1.1053 1.1061 1.4771 1.3869 1.1102 1.1059 1.4894 1.4228 1.4373 1.427 1.0957 1.5007 1.3973 1.0929 1.102 1.1023 1.1061 1.3895 1.091 1.4366 1.0945 1.0927 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 8 8 12 4 4 11 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 10 2 2 2 6 6 23 10 10 11 1 1 7 3 3 9 2 2 7 4 4 9 11 11 17 13 13 13 28 28 29 3 3 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 26 26 11 16 16 13 7 19 20 19 20 20 8 21 22 21 22 22 10 12 12 6 23 24 23 24 24 11 13 13 7 9 9 9 14 14 7 25 25 9 15 15 17 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 121.559 118.9933 119.4459 112.5459 123.9058 123.5333 103.9778 110.1502 108.7385 109.8296 112.1648 109.9829 105.8747 110.9078 110.6054 109.5331 108.9788 108.9774 107.7672 124.0936 118.5953 116.9335 109.7999 110.1834 108.8684 109.7762 110.6321 107.5488 128.8863 125.4546 105.4185 121.7878 118.7082 119.4861 105.4194 117.223 137.2079 124.0734 117.2136 118.7 112.6089 119.569 127.8106 119.7617 118.781 121.4346 110.1255 109.922 111.061 110.2002 108.5772 106.8965 118.8722 115.8904 125.2324 120.5907 119.9484 119.4573 119.9643 119.1264 120.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 12 26 26 26 8 8 26 26 11 16 4 4 16 16 4 4 11 11 3 3 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 3 3 9 9 4 4 4 9 9 9 11 11 27 27 3 3 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 8 8 12 12 12 12 4 4 11 11 11 11 16 16 16 16 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 23 24 6 23 24 7 25 7 25 13 13 9 14 9 14 18 31 18 31 9 15 8 21 22 8 21 22 8 21 22 10 12 10 12 10 12 2 23 24 2 23 24 2 23 24 1 9 1 9 2 25 2 25 1 7 1 7 3 14 3 14 4 15 4 15 17 27 17 27 28 29 30 28 29 30 18 32 18 32 17 33 17 33 16 33 16 -26.4592 94.5702 -147.7119 153.0547 -85.916 31.802 -2.0444 176.6238 178.444 -2.8879 0.8026 -177.8274 0.2724 -176.0423 178.9084 2.5936 177.4876 -1.7466 -0.9944 179.7714 -1.6069 179.5318 -53.1421 -174.1774 67.1828 70.1454 -50.8899 -169.5297 -174.4264 64.5382 -54.1015 -147.1688 25.5491 91.5672 -95.715 -25.9759 146.7419 53.4332 -67.8411 173.6202 175.4233 54.1491 -64.3896 -67.2214 171.5043 52.9656 160.5605 -17.8831 -12.2683 169.2881 2.4726 -176.1771 175.7109 -2.9388 135.3571 -46.1513 -38.1662 140.3254 -175.7179 -0.5442 -1.1873 173.9864 176.5863 -4.6674 1.812 -179.4416 -2.2338 176.0592 -177.0006 1.2924 -7.7552 -129.3547 112.5565 173.5754 51.9759 -66.1129 0.4317 179.7473 -177.8149 1.5008 -0.9551 -179.8949 178.2014 -0.7384 1.2299 -179.8495 -178.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108173 0.000000 4.407254 6.791305 0.000000 4.442579 6.835117 1.360684 0.000000 3.694175 2.863445 4.317623 4.351701 0.000000 4.836239 2.441003 5.787600 5.708677 1.540284 0.000000 2.343150 2.380142 4.472732 4.518258 1.502658 2.519474 0.000000 5.053901 1.451417 6.813252 6.883982 2.550858 1.533702 2.876897 0.000000 2.371341 4.877538 2.195448 2.251492 2.877863 4.365527 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2.441516 4.536585 0.000000 3.036877 6.231276 2.183884 1.374583 4.292861 5.647140 3.826823 6.609098 1.437287 2.601472 2.275451 5.002558 0.000000 4.491590 5.497387 2.434002 3.656339 3.375147 4.842282 3.555734 5.463557 2.653411 3.410323 1.426978 4.691136 3.696706 0.000000 3.145791 6.719194 3.618879 2.485441 5.163766 6.306692 4.507932 7.247347 2.638647 3.222836 3.744683 5.466124 1.500685 5.149403 0.000000 5.883428 7.964162 1.378758 2.449941 5.462660 6.927329 5.686107 7.904489 3.595805 5.012945 2.469660 6.995933 3.518630 2.841769 4.883913 0.000000 5.826268 6.759356 2.773079 4.164558 4.547998 5.925709 4.924075 6.575972 3.842234 4.776305 2.443006 6.046535 4.608269 1.397307 6.107356 2.447115 0.000000 6.426278 7.903680 2.383656 3.694336 5.475672 6.889431 5.848543 7.726482 4.215086 5.446723 2.836732 7.084539 4.540540 2.461545 5.998874 1.389507 1.436556 0.000000 4.419921 3.364509 4.413954 5.208268 1.108573 2.176867 2.200327 2.863762 3.402464 3.211617 3.172526 3.097998 4.691516 2.767834 5.784053 5.134875 3.794466 4.881699 0.000000 3.979631 3.883495 3.957191 4.347636 1.105498 2.188723 2.170495 3.505959 2.784922 2.786316 3.009461 3.358629 3.725164 3.367664 4.596457 4.904117 4.433409 5.103123 1.766778 0.000000 5.801420 3.421094 6.365949 6.898613 2.198542 1.105350 3.487536 2.172860 5.212243 4.768156 5.312181 3.866795 6.265879 5.147885 7.016026 7.110048 6.036186 6.965314 2.464522 2.566228 0.000000 4.755411 2.772257 6.361877 6.562863 2.185353 1.106103 2.823542 2.173399 4.733947 3.983687 5.309436 3.006678 5.649354 5.547720 6.059153 7.377980 6.687198 7.524246 3.086265 2.483374 1.786458 0.000000 5.642977 2.131915 7.062970 7.752068 2.858659 2.186789 3.371052 1.110216 5.650234 4.821133 5.726775 3.050538 6.988757 5.221318 7.804612 7.821708 6.197873 7.451429 2.727784 3.872573 2.471007 3.090163 0.000000 5.985952 2.111970 8.020968 8.466052 3.513302 2.194507 3.912247 1.105892 6.359236 5.352753 6.747023 3.326049 7.542611 6.543962 8.071555 8.929667 7.626107 8.761282 3.879800 4.350427 2.548277 2.475362 1.787728 0.000000 2.432884 2.113755 6.241301 6.363221 3.505535 3.862242 2.140905 3.463651 4.077571 2.607147 4.975685 1.095671 5.155583 5.248551 5.426130 7.437398 6.623477 7.612098 4.080004 4.247524 4.944997 3.928503 4.006004 4.175451 0.000000 4.714181 1.018658 7.839612 8.171516 3.914584 3.382099 3.343618 2.162663 5.854104 4.515098 6.476353 2.074691 7.064874 6.385934 7.453032 8.896909 7.643206 8.821448 4.342430 4.893254 4.261346 3.567788 2.699469 2.392655 2.378612 0.000000 4.323832 4.666368 3.424411 4.517389 2.952819 4.303447 3.058057 4.665285 2.997354 3.258952 2.175380 3.986230 4.281943 1.092860 5.626545 3.933853 2.177065 3.461826 2.215435 3.302190 4.675723 5.117132 4.324222 5.757176 4.583683 5.505510 0.000000 4.186462 7.815198 3.911403 2.567643 6.139709 7.301470 5.574112 8.304540 3.509745 4.280769 4.388447 6.563594 2.145822 5.809744 1.102016 5.000186 6.595087 6.253730 6.704641 5.482166 7.945711 7.044049 8.842694 9.126926 6.512417 8.554967 6.419642 0.000000 2.599923 6.538002 4.244925 3.255900 5.432491 6.539932 4.485595 7.277389 2.918400 3.105205 4.151586 5.224572 2.143490 5.470337 1.102337 5.537452 6.527193 6.559924 6.071464 5.068078 7.371334 6.290335 7.851800 8.096485 4.969752 7.161315 5.802594 1.807906 0.000000 3.340745 6.441370 4.218075 3.174859 4.925695 5.861693 4.392713 6.887653 3.021598 3.348426 4.208837 5.299147 2.160649 5.573359 1.106062 5.493642 6.596150 6.562964 5.701383 4.290263 6.550417 5.448960 7.560808 7.607742 5.340394 7.174335 5.965485 1.792888 1.774050 0.000000 6.597605 8.935884 2.098781 2.640737 6.391982 7.829720 6.603555 8.882085 4.351351 5.823300 3.418082 7.929926 3.937480 3.929340 5.113776 1.090995 3.471014 2.206826 6.139291 5.731608 7.990658 8.198837 8.847888 9.886553 8.331248 9.872638 5.020559 4.992662 5.843228 5.752833 0.000000 6.597228 7.030836 3.867153 5.258386 5.028833 6.267668 5.490621 6.754275 4.785695 5.544480 3.437511 6.479000 5.659746 2.162682 7.153428 3.431134 1.094452 2.192692 4.107410 5.072133 6.281762 7.144716 6.205460 7.774442 7.094303 7.865549 2.513804 7.674250 7.524907 7.618900 4.380722 0.000000 7.509332 8.883566 3.371527 4.587794 6.448229 7.805161 6.900193 8.632683 5.302789 6.537262 3.929443 8.118914 5.552841 3.452439 6.978947 2.145437 2.206829 1.092738 5.782485 6.071221 7.785662 8.475858 8.282836 9.649070 8.663472 9.796611 4.370487 7.141620 7.565863 7.555659 2.551588 2.536040 0.000000 0.6712615 0.2908258 0.2263916 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 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 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= 9591 NPrTT= 49251 LenC2= 8707 LenP2D= 28740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.21D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.542049296191 -780.003933873907 0.538115422283 -780.586719270325 -0.582785396418 -780.791773884799 -0.205054614474 -780.843790861378 -0.052016976578 -780.891515452748 -0.047724591370 -780.894061491360 -0.002546038612 -780.894798169302 -0.000736677942 -780.894855069406 -0.000056900104 -780.894862016259 -0.000006946852 -780.895065272216 -0.000203255958 -780.895061723791 0.000003548425 -780.895065985133 -0.000004261342 -780.895065992206 -0.000000007073 -780.895066049597 -0.000000057391 -780.895066058178 -0.000000008581 -780.895066058466 -0.000000000289 -780.895066058503 -0.000000000036 -780.895066058530 -0.000000000027 -780.895066059 19 7.785425875623e+02 -4.385826317069e+03 1.543103788002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39753357e+00 1.48560582e+00 -1.16820510e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002575587 -0.016841818 0.064479630 0.009563680 -0.001015885 0.008106852 -0.025345709 0.020401223 -0.004567585 -0.041246904 -0.013564904 -0.025307729 0.009463920 0.006612126 -0.006661334 0.000380502 -0.002368551 -0.001195404 -0.037993293 -0.009251920 -0.016920939 -0.002260857 0.000077238 -0.005544433 0.038133960 -0.002706037 0.019313546 0.016807688 0.008866669 -0.037550712 -0.024218273 0.040508029 0.003735625 0.040377463 0.009557273 0.010035924 0.010610837 -0.031415936 -0.003488496 0.029692085 -0.013471910 0.008615239 0.006231414 -0.011006135 0.001159741 0.005946511 -0.042512257 -0.013785410 -0.039845395 0.019261120 -0.012360959 0.009261393 0.037189667 0.019283198 -0.006194659 0.005321254 -0.003747262 -0.007661446 -0.003354457 0.000019077 0.000414773 0.003444102 -0.005419129 0.003121434 -0.004800961 -0.000125751 -0.002425792 0.009708711 -0.002477715 0.006622969 -0.000252367 -0.002238388 -0.007618089 -0.005411690 0.008429510 0.004768303 0.000932141 0.000099214 0.005985159 0.000112000 0.003704182 -0.004212661 -0.000843531 -0.002542499 0.004466502 -0.001684177 0.004576196 0.007353768 -0.001697016 -0.004315899 -0.000933419 -0.007148884 -0.003147801 -0.000496260 0.006823131 0.002598706 -0.006174016 0.000533755 -0.002759192 0.064479630 0.016584502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.925625256232 -780.925668876986 -0.000043620754 -780.925666637536 0.000002239450 -780.925669302244 -0.000002664708 -780.925669333029 -0.000000030785 -780.925669365184 -0.000000032156 -780.925669368416 -0.000000003232 -780.925669368574 -0.000000000157 -780.925669368563 0.000000000011 -780.925669368573 -0.000000000010 -780.925669369 10 7.771098370489e+02 -4.338454251160e+03 1.520344139072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13252 0.85920 0.96943 0.87898 1.29735 1.05257 1.01692 0.44092 0.32068 0.30953 1.15909 0.83129 0.81952 0.70368 1.00766 1.09442 1.01657 0.18607 0.30091 0.20534 1.15931 0.83085 0.84387 0.71812 1.01832 0.95453 1.07736 0.14261 0.11046 0.37080 1.16007 0.82995 0.90637 0.84977 1.05592 0.80635 0.95852 0.21073 0.02207 0.31036 1.17425 0.81418 0.71918 0.66479 0.88341 0.91694 0.87491 0.10841 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0.74938 0.52134 0.92102 0.90789 0.79971 0.09001 -0.00489 0.23715 0.51493 0.27921 0.51159 0.24787 0.51320 0.27607 0.51215 0.25825 0.51358 0.26587 0.51511 0.26266 0.50901 0.20053 0.49853 0.19486 0.51333 0.23502 0.50820 0.25893 0.50288 0.22312 0.50657 0.26590 0.50985 0.21528 0.51479 0.24920 0.51268 0.25752 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278106 -0.324556 -0.226216 -0.110105 -0.488074 -0.427842 0.283450 -0.388943 -0.010605 -0.058009 0.353410 -0.319196 0.111322 -0.340021 -0.768958 -0.231382 -0.219297 -0.210177 0.205853 0.240542 0.210731 0.229598 0.220552 0.222227 0.290460 0.306602 0.251652 0.232871 0.273998 0.227532 0.274872 0.236011 0.229804 0.00000 1.18580055e+00 2.16122436e+00 -9.32324925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0140 5.4933 -2.3697 6.6990 -77.8167 -103.6281 -109.8030 2.8002 -0.3367 3.4125 19.2659 -6.5455 -12.7204 2.8002 -0.3367 3.4125 60.5337 44.3297 23.4467 -11.7901 73.3470 9.5075 4.5064 16.8280 0.7345 8.6125 -3362.0725 -1685.8794 -548.8357 -120.4896 143.5464 -202.8129 157.6115 -21.0212 156.0962 -991.2403 -772.1340 -416.3388 28.8734 -36.5646 -36.2106 0 -780.9256694 4.891E-9 5.201E-5 14.3236945,-4.8663901,-9.4573044,2.0818552,-0.250292,2.5371377 C01 [X(C14H15N3O1)] 1.1858006 2.1612244 -0.9323249 @ 0.000000805 -0.000011900 0.000038411 0.000087524 0.000003830 -0.000067389 -0.000015660 -0.000074167 -0.000016303 0.000018000 0.000034816 0.000098831 -0.000068386 -0.000019826 0.000058018 0.000061716 -0.000001176 0.000024342 0.000068368 0.000118391 -0.000038795 -0.000001421 0.000022243 -0.000007586 0.000088030 0.000034434 -0.000153133 -0.000089692 -0.000122625 0.000006829 0.000001546 0.000001906 0.000095744 -0.000127906 -0.000077800 0.000009282 -0.000049020 0.000016732 0.000031082 -0.000059383 0.000043919 -0.000041530 -0.000016207 -0.000000609 -0.000068017 0.000064989 0.000058093 0.000016726 0.000174760 0.000020805 0.000049273 -0.000137369 -0.000146098 -0.000047467 0.000028406 0.000011417 0.000013367 0.000035408 -0.000013963 -0.000017791 -0.000030980 0.000005047 -0.000016834 0.000001974 -0.000001024 -0.000036169 -0.000000551 0.000014552 -0.000010487 -0.000007571 -0.000011370 0.000000221 0.000024837 0.000042414 0.000022484 -0.000007014 0.000003576 0.000003455 -0.000026776 0.000017276 -0.000009747 -0.000003902 0.000004452 -0.000009828 -0.000012143 -0.000030503 0.000031077 0.000023012 0.000016459 0.000035166 -0.000014476 0.000014244 0.000000124 -0.000025682 0.000003117 -0.000007262 0.000014764 0.000023337 0.000013905 226.1692999999999 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000146826 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12637.inp" -scrdir="/scratch/" chk=000146826-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 000146826 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000270 0.000078 0.147920 0.028560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.0746050286 210 492 210 64 64 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 0 226.1692999999999 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161579 0.000000 4.563446 6.920510 0.000000 4.325453 7.286788 1.397168 0.000000 3.806153 2.895975 4.522546 5.031185 0.000000 4.806842 2.472998 6.020785 6.450691 1.550869 0.000000 2.417946 2.439196 4.545069 4.848466 1.527897 2.524324 0.000000 5.126442 1.476842 6.999861 7.501431 2.550346 1.545448 2.927043 0.000000 2.392014 4.993970 2.265109 2.339726 3.092527 4.542312 2.562380 5.362314 0.000000 1.288356 3.742775 3.727307 3.763364 2.654480 3.868016 1.477062 4.397151 1.489422 0.000000 3.646014 5.567118 1.424292 2.346634 3.320020 4.864981 3.252210 5.693259 1.422839 2.627475 0.000000 2.798599 1.374712 5.859312 6.119646 2.507269 2.798972 1.386901 2.489188 3.796904 2.441516 4.536585 0.000000 3.036878 6.231276 2.183883 1.374583 4.292861 5.647141 3.826824 6.609099 1.437287 2.601473 2.275451 5.002559 0.000000 4.491590 5.497387 2.434002 3.656340 3.375147 4.842282 3.555734 5.463557 2.653412 3.410324 1.426978 4.691137 3.696706 0.000000 3.145791 6.719194 3.618878 2.485441 5.163766 6.306692 4.507932 7.247347 2.638646 3.222836 3.744683 5.466124 1.500685 5.149403 0.000000 5.883428 7.964162 1.378759 2.449941 5.462661 6.927329 5.686107 7.904489 3.595806 5.012945 2.469660 6.995933 3.518630 2.841769 4.883913 0.000000 5.826267 6.759356 2.773079 4.164558 4.547999 5.925709 4.924075 6.575973 3.842234 4.776306 2.443006 6.046536 4.608269 1.397307 6.107356 2.447115 0.000000 6.426278 7.903680 2.383657 3.694336 5.475672 6.889430 5.848542 7.726482 4.215086 5.446723 2.836732 7.084539 4.540540 2.461545 5.998873 1.389507 1.436555 0.000000 4.419921 3.364509 4.413954 5.208268 1.108573 2.176866 2.200326 2.863763 3.402463 3.211617 3.172525 3.097999 4.691517 2.767833 5.784053 5.134875 3.794466 4.881699 0.000000 3.979630 3.883494 3.957191 4.347636 1.105497 2.188723 2.170494 3.505960 2.784921 2.786316 3.009460 3.358629 3.725164 3.367664 4.596457 4.904117 4.433409 5.103123 1.766777 0.000000 5.801420 3.421094 6.365949 6.898613 2.198542 1.105350 3.487536 2.172860 5.212243 4.768156 5.312180 3.866796 6.265879 5.147885 7.016026 7.110048 6.036186 6.965314 2.464522 2.566228 0.000000 4.755411 2.772257 6.361877 6.562863 2.185353 1.106103 2.823542 2.173399 4.733947 3.983687 5.309436 3.006678 5.649354 5.547720 6.059153 7.377980 6.687198 7.524245 3.086265 2.483374 1.786458 0.000000 5.642977 2.131915 7.062970 7.752068 2.858659 2.186789 3.371052 1.110216 5.650234 4.821133 5.726775 3.050538 6.988757 5.221318 7.804612 7.821708 6.197873 7.451429 2.727784 3.872574 2.471008 3.090163 0.000000 5.985952 2.111970 8.020968 8.466052 3.513302 2.194507 3.912246 1.105891 6.359236 5.352753 6.747023 3.326049 7.542611 6.543961 8.071555 8.929667 7.626107 8.761281 3.879799 4.350426 2.548276 2.475362 1.787728 0.000000 2.432884 2.113754 6.241301 6.363221 3.505535 3.862241 2.140905 3.463651 4.077571 2.607147 4.975684 1.095670 5.155583 5.248551 5.426130 7.437398 6.623477 7.612097 4.080003 4.247523 4.944997 3.928503 4.006004 4.175451 0.000000 4.714181 1.018659 7.839613 8.171516 3.914584 3.382099 3.343618 2.162663 5.854105 4.515098 6.476353 2.074691 7.064875 6.385935 7.453033 8.896910 7.643207 8.821448 4.342430 4.893254 4.261345 3.567788 2.699469 2.392655 2.378612 0.000000 4.323832 4.666369 3.424411 4.517390 2.952820 4.303447 3.058057 4.665286 2.997355 3.258953 2.175380 3.986231 4.281944 1.092860 5.626545 3.933853 2.177064 3.461825 2.215436 3.302190 4.675724 5.117133 4.324222 5.757176 4.583684 5.505511 0.000000 4.186462 7.815197 3.911403 2.567644 6.139710 7.301470 5.574113 8.304541 3.509745 4.280769 4.388448 6.563595 2.145822 5.809745 1.102016 5.000187 6.595088 6.253730 6.704641 5.482166 7.945711 7.044049 8.842695 9.126926 6.512417 8.554968 6.419643 0.000000 2.599923 6.538001 4.244925 3.255900 5.432491 6.539932 4.485595 7.277389 2.918400 3.105205 4.151586 5.224572 2.143491 5.470337 1.102337 5.537453 6.527194 6.559924 6.071464 5.068078 7.371334 6.290335 7.851801 8.096485 4.969751 7.161315 5.802595 1.807907 0.000000 3.340745 6.441370 4.218074 3.174859 4.925695 5.861693 4.392713 6.887654 3.021598 3.348425 4.208836 5.299147 2.160649 5.573358 1.106062 5.493643 6.596150 6.562964 5.701383 4.290262 6.550416 5.448960 7.560808 7.607742 5.340394 7.174335 5.965485 1.792888 1.774050 0.000000 6.597605 8.935884 2.098782 2.640737 6.391982 7.829721 6.603555 8.882086 4.351352 5.823301 3.418083 7.929927 3.937480 3.929340 5.113776 1.090995 3.471014 2.206826 6.139291 5.731608 7.990659 8.198838 8.847889 9.886553 8.331248 9.872639 5.020560 4.992662 5.843229 5.752833 0.000000 6.597228 7.030835 3.867154 5.258387 5.028833 6.267668 5.490621 6.754275 4.785695 5.544480 3.437511 6.479000 5.659745 2.162681 7.153428 3.431134 1.094452 2.192692 4.107410 5.072133 6.281762 7.144716 6.205459 7.774441 7.094303 7.865549 2.513803 7.674250 7.524907 7.618900 4.380723 0.000000 7.509331 8.883566 3.371528 4.587794 6.448229 7.805161 6.900193 8.632683 5.302789 6.537262 3.929443 8.118915 5.552841 3.452439 6.978946 2.145436 2.206828 1.092738 5.782486 6.071221 7.785662 8.475858 8.282836 9.649070 8.663472 9.796612 4.370487 7.141620 7.565863 7.555659 2.551588 2.536041 0.000000 C14H15N3O 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 0 226.1692999999999 AuxInfo=1/0/N:15,17,18,6,5,14,8,16,12,13,7,11,9,10,2,4,3,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NNN2CCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s2s6;;s1s7s9;s3s9;s2s7;s4s9;s11;s13;s3;s14;s16s17;s5;s5;s6;s6;s8;s8;s12;s2;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6712615 0.2908258 0.2263916 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= 9591 NPrTT= 49251 LenC2= 8707 LenP2D= 28740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.21D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.588420685792 -779.923909987213 0.664510698580 -780.606362992843 -0.682453005630 -780.885177545204 -0.278814552362 -780.901766121815 -0.016588576610 -780.923547824472 -0.021781702657 -780.925334293654 -0.001786469182 -780.925578587960 -0.000244294306 -780.925602692042 -0.000024104083 -780.925613075035 -0.000010382993 -780.925616338500 -0.000003263465 -780.925622263266 -0.000005924766 -780.925630915264 -0.000008651997 -780.925630036131 0.000000879133 -780.925631453614 -0.000001417484 -780.925631425275 0.000000028339 -780.925631532003 -0.000000106727 -780.925631537339 -0.000000005336 -780.925631537686 -0.000000000347 -780.925631537684 0.000000000002 -780.925631537668 0.000000000016 -780.925631538 21 7.771099765163e+02 -4.338454636479e+03 1.520344423397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 6.57D+02 1.29D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.75D+02 2.31D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 7.82D-01 1.05D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.96D-04 1.26D-03. 67 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.54D-08 1.90D-05. 9 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 5.39D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.86D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.827 9.625 203.314 -13.813 5.732 107.373 468.400 11.497 449.270 -51.871 15.266 189.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2284.900S 2017-07-20T13:54:47.000+02:00 -18.71028 -14.08975 -14.03489 -14.01279 -9.95909 -9.95460 -9.95167 -9.94800 -9.93990 -9.92939 -9.92241 -9.92180 -9.92023 -9.90788 -9.90008 -9.89584 -9.88876 -9.87464 -0.96846 -0.90150 -0.87224 -0.81029 -0.74956 -0.72617 -0.71398 -0.70237 -0.67499 -0.63608 -0.60628 -0.59758 -0.57287 -0.56501 -0.53001 -0.51893 -0.49090 -0.47570 -0.44962 -0.44350 -0.43121 -0.42353 -0.41430 -0.41302 -0.40703 -0.38798 -0.37929 -0.37158 -0.35372 -0.35275 -0.34585 -0.34026 -0.33772 -0.32738 -0.31828 -0.30312 -0.30023 -0.29694 -0.29391 -0.27888 -0.26530 -0.23538 -0.21845 -0.18593 -0.17460 -0.16591 -0.07157 -0.05946 -0.03331 0.01461 0.04041 0.05634 0.07725 0.08550 0.08946 0.09519 0.10503 0.10992 0.11948 0.12471 0.12914 0.14089 0.14542 0.14816 0.15119 0.16242 0.16482 0.17359 0.18043 0.18526 0.18645 0.19092 0.20334 0.20674 0.21100 0.21486 0.22167 0.23935 0.24564 0.25174 0.25681 0.26388 0.26821 0.27192 0.27908 0.28060 0.28770 0.29709 0.30083 0.30485 0.31536 0.32210 0.33500 0.33634 0.34109 0.35351 0.35496 0.36028 0.36714 0.37603 0.37849 0.38472 0.38760 0.39605 0.40944 0.42390 0.43455 0.43730 0.44795 0.45456 0.47106 0.47675 0.48275 0.50272 0.51141 0.53003 0.53505 0.54743 0.55831 0.55919 0.56620 0.57653 0.58870 0.59831 0.61719 0.62225 0.62463 0.63712 0.65120 0.67750 0.69797 0.71842 0.75389 0.76674 0.78785 0.79742 0.83823 0.85309 0.85624 0.87532 0.87971 0.88666 0.90388 0.91935 0.92682 0.95135 0.95949 0.96546 0.97660 1.00773 1.03042 1.05007 1.06179 1.07601 1.09445 1.11795 1.12438 1.13087 1.13723 1.15092 1.15665 1.19065 1.20388 1.23220 1.26360 1.28068 1.32361 1.33403 1.38364 1.39402 1.45668 1.47517 1.50507 1.72194 22.30934 22.42874 22.50087 22.52655 22.53964 22.59040 22.61630 22.62285 22.64257 22.66320 22.67391 22.73183 22.74068 22.77833 31.46112 31.47715 31.54841 41.59435 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278144 -0.324621 -0.226273 -0.110139 -0.488079 -0.427790 0.283519 -0.388937 -0.010541 -0.057911 0.353512 -0.319285 0.111441 -0.340165 -0.768964 -0.231480 -0.219241 -0.210216 0.205863 0.240489 0.210720 0.229570 0.220554 0.222228 0.290474 0.306625 0.251684 0.232871 0.273982 0.227527 0.274904 0.235983 0.229837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.278144 -0.017996 -0.226273 -0.110139 -0.041727 0.012500 0.283519 0.053846 -0.010541 -0.057911 0.353512 -0.028810 0.111441 -0.088481 -0.034584 0.043424 0.016742 0.019621 0.00000 1.49629216e+00 -2.12323252e+00 4.45411503e-01 2.48826544e+02 9.62539423e+00 2.03313643e+02 -1.38132317e+01 5.73190095e+00 1.07372779e+02 -6.3259 -3.8445 -0.0005 -0.0001 0.0003 8.0900 44.2316 53.8136 63.9454 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 44.1613 53.7820 63.9422 72.3729 96.2789 133.2671 147.4042 179.0382 222.8406 243.6438 269.4401 289.0148 305.7679 323.1510 377.2985 403.7327 435.6309 459.3802 467.9897 497.9165 536.7000 553.3680 574.0152 588.9197 637.6339 650.2703 686.3353 715.0041 745.1759 753.9777 765.3851 835.1842 841.8817 845.9511 870.2531 893.1587 931.5344 933.1661 939.4940 951.6573 968.5244 996.3595 1005.3990 1012.2505 1049.1097 1062.7097 1082.3194 1101.6089 1121.3239 1153.5742 1173.9842 1183.4311 1187.8637 1219.0595 1262.6370 1272.2398 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