Gaussian 09 GINC-KIMIK2131 CBGUSER 000063139 EM64L-G09RevD.01 2-Jun-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 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32534.inp" -scrdir="/scratch/" chk=000063139.chk nprocshared=8 mem=31GB #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 000063139 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 16 16 17 8 9 13 6 7 10 10 11 26 10 13 8 18 19 9 20 21 22 23 24 25 12 14 13 15 16 27 17 28 17 29 30 1.43 1.4299 1.2272 1.4609 1.4608 1.352 1.3768 1.3957 1.0123 1.3079 1.3838 1.5237 1.0958 1.0962 1.5236 1.0966 1.0953 1.0945 1.0967 1.0968 1.0945 1.4007 1.3974 1.4889 1.3976 1.3958 1.0871 1.3948 1.0861 1.3952 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 10 10 11 10 3 3 3 8 8 18 3 3 3 9 9 20 1 1 1 6 6 22 1 1 1 7 7 24 3 3 4 4 4 12 11 11 13 2 2 5 11 11 16 12 12 17 14 14 17 15 15 16 1 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 10 10 11 26 26 13 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 4 5 5 12 14 14 13 15 15 5 12 12 16 27 27 17 28 28 17 29 29 16 30 30 110.9362 114.9782 122.2204 122.2189 119.5742 122.6965 117.4615 119.4915 109.2961 112.7593 108.8407 107.3914 110.1633 108.3712 109.3024 108.3301 112.193 109.8827 109.5584 107.5374 110.3587 107.8533 109.2461 110.0761 111.4651 107.7359 110.3511 109.292 107.8513 111.4378 110.0447 107.7602 113.0945 121.928 124.9775 118.8896 121.7908 119.3195 118.1706 120.682 121.1475 122.6167 118.4866 118.8966 120.1421 120.5065 119.3514 119.4913 121.4518 119.0569 120.1839 119.9071 119.9089 120.1811 119.9235 119.8954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 26 26 10 10 26 26 13 13 10 10 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 11 11 27 27 12 12 28 28 14 14 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 22 23 7 24 25 8 18 19 8 18 19 9 20 21 9 20 21 4 5 4 5 3 5 3 5 12 14 12 14 3 4 2 12 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 13 15 13 15 16 27 16 27 2 5 2 5 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -61.7916 177.9313 61.0951 61.7974 -61.0807 -177.9694 -51.7398 -171.1008 68.6153 136.8361 17.4751 -102.8087 51.7524 -67.9601 173.4858 -136.8234 103.464 -15.09 30.0076 -150.0035 -140.7985 39.1904 179.978 -0.0105 6.0764 -173.9121 0.0235 179.9852 174.2407 -5.7975 -179.9983 -0.0107 -179.9468 0.0177 54.9624 173.8951 -66.6185 177.5905 -63.4768 56.0096 -64.5797 54.3529 173.8394 -54.9821 66.6334 -173.888 63.7693 -174.6152 -55.1366 -178.2916 -56.6761 62.8025 -0.0158 179.9569 -179.9785 -0.0058 -179.9492 0.0194 0.0124 179.981 179.9615 -0.0045 -0.0111 -179.9771 -0.0201 -179.9958 179.9518 -0.0239 0.007 179.9921 -179.962 0.0232 0.0395 -179.9944 -179.9842 -0.0181 -0.0332 -179.9992 179.9816 0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7444 LenP2D= 24896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00667 0.01141 0.01183 0.01235 0.01429 0.01738 0.01754 0.01966 0.02015 0.02134 0.02137 0.02141 0.02148 0.02150 0.02155 0.02383 0.02543 0.03407 0.04377 0.05039 0.05149 0.05591 0.05759 0.05874 0.06309 0.06366 0.08829 0.08984 0.09143 0.09275 0.10931 0.11626 0.11649 0.13415 0.15434 0.15934 0.16000 0.16005 0.16018 0.16742 0.17037 0.21968 0.22572 0.23145 0.23958 0.24669 0.24816 0.24948 0.25104 0.26409 0.28487 0.30132 0.32752 0.33360 0.34048 0.34058 0.34089 0.34209 0.34271 0.34303 0.34341 0.34619 0.35180 0.35229 0.35260 0.35350 0.35707 0.38084 0.39606 0.40346 0.42039 0.42151 0.44358 0.45384 0.45901 0.46095 0.46411 0.46870 0.47800 0.51013 0.56871 0.65101 0.90533 RFO step: Lambda=-1.79621735D-07. 1 2 0.00079823 0.00000063 0.00000180 0.00000175 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 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 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 2.76688 2.79611 2.39520 2.78882 2.80484 2.62280 2.64299 2.66642 1.92644 2.52116 2.66382 2.92704 2.08677 2.09690 2.90100 2.09578 2.08297 2.08384 2.10174 2.09853 2.08145 2.68806 2.67851 2.83804 2.67465 2.66120 2.07305 2.66050 2.06944 2.68278 2.07036 2.06876 1.91640 1.98901 2.20692 2.08545 2.10403 2.11697 2.06118 2.11946 1.91563 1.95529 1.91500 1.88165 1.90803 1.88737 1.91959 1.89999 1.87121 1.91244 1.95263 1.90694 1.94465 1.84672 1.92254 1.92842 1.90789 1.91290 1.93577 1.91264 1.83877 1.92358 1.93709 1.91423 2.05740 2.07662 2.14916 2.06173 2.11292 2.10854 2.09044 2.07712 2.11560 2.12229 2.11994 2.04094 2.08029 2.10171 2.10118 2.10569 2.04706 2.13043 2.10551 2.08454 2.09314 2.08922 2.10058 2.09338 -1.03641 -3.13298 1.08409 1.04283 -1.08486 3.14013 -0.91741 -3.00712 1.17958 2.28970 0.19999 -1.89649 0.93068 -1.16484 3.05742 -2.27146 1.91621 -0.14472 0.05313 -3.08755 -3.01968 0.12283 -3.11061 0.03002 0.08013 -3.06243 -0.02315 3.12175 3.07084 -0.06745 3.13551 -0.00511 3.12456 -0.02333 0.96382 3.01150 -1.16517 3.09795 -1.13755 0.96896 -1.13741 0.91028 3.01679 -0.97401 1.14727 -3.01175 1.11394 -3.04796 -0.92380 -3.05155 -0.93027 1.19389 -0.00546 -3.14088 3.13284 -0.00259 3.13988 -0.00389 0.00168 3.14110 -3.11957 0.02832 0.01572 -3.11958 0.00122 3.13999 -3.13411 0.00466 0.00060 3.14097 -3.13882 0.00156 0.00101 3.14129 -3.13761 0.00266 -0.00195 3.14096 3.14087 0.00059 0.00011 0.00005 -0.00001 -0.00003 0.00000 0.00008 -0.00002 -0.00004 0.00000 0.00004 0.00010 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00008 0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00012 0.00009 0.00011 0.00003 0.00014 -0.00002 -0.00005 -0.00006 0.00002 0.00009 -0.00004 -0.00003 -0.00009 0.00013 -0.00010 0.00000 -0.00006 -0.00006 0.00000 -0.00007 0.00000 -0.00005 -0.00026 0.00005 -0.00005 -0.00004 -0.00008 0.00003 -0.00003 0.00001 -0.00004 0.00011 0.00027 -0.00006 -0.00020 0.00005 -0.00023 0.00025 -0.00020 -0.00008 0.00012 -0.00015 0.00006 -0.00005 0.00010 -0.00011 0.00014 -0.00009 0.00001 -0.00022 0.00028 -0.00021 -0.00016 0.00002 0.00014 -0.00007 0.00029 0.00016 0.00000 -0.00023 0.00003 -0.00017 0.00021 -0.00003 -0.00005 0.00007 -0.00012 0.00007 0.00005 0.00008 -0.00008 -0.00001 -0.00017 0.00007 0.00010 -0.00003 -0.00005 0.00008 0.00005 -0.00028 0.00023 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00016 -0.00011 -0.00038 -0.00014 -0.00028 -0.00039 -0.00018 -0.00028 -0.00038 -0.00063 -0.00073 -0.00084 -0.00033 -0.00037 -0.00073 0.00010 0.00006 -0.00030 -0.00059 -0.00112 -0.00108 -0.00161 -0.00053 0.00002 -0.00210 -0.00155 -0.00005 -0.00015 0.00145 0.00135 0.00048 -0.00008 0.00008 0.00016 0.00022 -0.00002 0.00038 0.00036 0.00012 0.00052 0.00049 0.00025 0.00065 0.00057 0.00069 0.00085 0.00068 0.00080 0.00097 0.00090 0.00102 0.00118 0.00013 0.00001 0.00023 0.00012 0.00008 -0.00009 -0.00003 -0.00020 -0.00010 -0.00018 0.00002 -0.00006 -0.00010 0.00006 -0.00022 -0.00006 -0.00008 -0.00007 0.00009 0.00010 0.00000 -0.00002 -0.00017 -0.00019 0.00010 0.00012 0.00008 0.00010 0.00018 -0.00001 -0.00005 -0.00013 -0.00008 0.00011 -0.00003 -0.00009 0.00003 0.00005 0.00022 -0.00010 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00007 0.00009 0.00000 0.00006 -0.00012 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00004 -0.00011 -0.00012 -0.00006 0.00024 0.00005 0.00008 -0.00009 0.00004 0.00010 -0.00012 0.00009 0.00029 -0.00007 -0.00029 0.00016 0.00004 -0.00004 0.00023 -0.00009 -0.00031 -0.00014 -0.00003 -0.00013 0.00011 0.00028 -0.00011 0.00006 -0.00004 0.00011 -0.00010 0.00003 -0.00006 -0.00008 0.00019 -0.00011 0.00008 0.00000 -0.00009 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00006 -0.00003 0.00011 -0.00007 -0.00002 0.00006 -0.00004 0.00002 0.00003 -0.00006 -0.00014 -0.00018 0.00003 -0.00008 0.00003 0.00006 -0.00009 -0.00045 -0.00007 -0.00127 -0.00163 -0.00125 -0.00020 -0.00060 -0.00023 0.00088 0.00048 0.00084 0.00171 0.00073 0.00049 -0.00049 -0.00069 0.00033 -0.00161 -0.00059 -0.00030 -0.00004 0.00059 0.00085 0.00091 -0.00013 -0.00004 -0.00008 0.00032 0.00027 0.00039 0.00042 0.00037 0.00049 0.00020 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0.00001 -0.00017 0.00016 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00005 -0.00031 -0.00030 -0.00035 -0.00022 -0.00025 -0.00033 -0.00027 -0.00073 -0.00045 -0.00191 -0.00236 -0.00209 -0.00053 -0.00096 -0.00096 0.00098 0.00054 0.00055 0.00113 -0.00038 -0.00059 -0.00210 -0.00123 0.00035 -0.00371 -0.00213 -0.00035 -0.00019 0.00204 0.00221 0.00138 -0.00021 0.00004 0.00008 0.00054 0.00025 0.00077 0.00078 0.00049 0.00100 0.00068 0.00039 0.00091 0.00074 0.00078 0.00083 0.00114 0.00119 0.00123 0.00107 0.00111 0.00116 0.00023 0.00016 0.00007 0.00000 -0.00004 -0.00005 0.00013 0.00012 -0.00005 -0.00010 0.00002 -0.00002 -0.00006 -0.00002 -0.00013 -0.00009 -0.00019 -0.00008 -0.00018 -0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00013 0.00013 0.00002 0.00002 2.76727 2.79622 2.39524 2.78880 2.80480 2.62305 2.64294 2.66629 1.92641 2.52123 2.66413 2.92690 2.08673 2.09683 2.90108 2.09568 2.08300 2.08382 2.10167 2.09846 2.08147 2.68806 2.67852 2.83767 2.67475 2.66115 2.07303 2.66039 2.06944 2.68277 2.07035 2.06875 1.91641 1.98917 2.20681 2.08548 2.10413 2.11682 2.06133 2.11930 1.91566 1.95529 1.91494 1.88200 1.90791 1.88718 1.91964 1.90017 1.87108 1.91268 1.95232 1.90692 1.94429 1.84654 1.92243 1.92866 1.90810 1.91308 1.93599 1.91260 1.83865 1.92351 1.93695 1.91437 2.05730 2.07677 2.14912 2.06169 2.11299 2.10850 2.09048 2.07712 2.11557 2.12213 2.12002 2.04102 2.08032 2.10166 2.10121 2.10570 2.04689 2.13059 2.10552 2.08455 2.09311 2.08921 2.10064 2.09334 -1.03672 -3.13328 1.08374 1.04261 -1.08511 3.13980 -0.91768 -3.00785 1.17913 2.28780 0.19763 -1.89858 0.93015 -1.16580 3.05646 -2.27048 1.91675 -0.14417 0.05425 -3.08793 -3.02027 0.12073 -3.11184 0.03037 0.07642 -3.06456 -0.02350 3.12156 3.07288 -0.06524 3.13690 -0.00532 3.12459 -0.02325 0.96436 3.01176 -1.16440 3.09873 -1.13706 0.96997 -1.13672 0.91067 3.01770 -0.97327 1.14806 -3.01092 1.11508 -3.04677 -0.92257 -3.05049 -0.92916 1.19505 -0.00523 -3.14072 3.13290 -0.00259 3.13984 -0.00394 0.00181 3.14122 -3.11962 0.02822 0.01574 -3.11961 0.00116 3.13997 -3.13425 0.00457 0.00041 3.14089 -3.13899 0.00149 0.00101 3.14129 -3.13766 0.00261 -0.00182 3.14109 3.14089 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.005136 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.062750e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 16 16 17 8 9 13 6 7 10 10 11 26 10 13 8 18 19 9 20 21 22 23 24 25 12 14 13 15 16 27 17 28 17 29 30 1.4642 1.4796 1.2675 1.4758 1.4843 1.3879 1.3986 1.411 1.0194 1.3341 1.4096 1.5489 1.1043 1.1096 1.5351 1.109 1.1023 1.1027 1.1122 1.1105 1.1015 1.4225 1.4174 1.5018 1.4154 1.4082 1.097 1.4079 1.0951 1.4197 1.0956 1.0947 -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 = 0.0001|-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 = -0.0001|-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 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 8 6 6 7 10 10 11 10 3 3 3 8 8 18 3 3 3 9 9 20 1 1 1 6 6 22 1 1 1 7 7 24 3 3 4 4 4 12 11 11 13 2 2 5 11 11 16 12 12 17 14 14 17 15 15 16 1 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 10 10 11 26 26 13 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 4 5 5 12 14 14 13 15 15 5 12 12 16 27 27 17 28 28 17 29 29 16 30 30 109.8018 113.9616 126.4473 119.4872 120.552 121.2933 118.097 121.4361 109.7578 112.0298 109.7215 107.8105 109.3222 108.1382 109.9841 108.8617 107.2126 109.5748 111.8776 109.2596 111.42 105.8095 110.1532 110.4901 109.3142 109.6012 110.9114 109.5864 105.3538 110.2133 110.987 109.6773 117.8806 118.9817 123.1377 118.1282 121.0612 120.8103 119.7734 119.0105 121.2151 121.5981 121.4637 116.9372 119.192 120.419 120.3889 120.6469 117.288 122.0649 120.6367 119.4353 119.928 119.7034 120.3545 119.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 26 26 10 10 26 26 13 13 10 10 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 11 11 27 27 12 12 28 28 14 14 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 22 23 7 24 25 8 18 19 8 18 19 9 20 21 9 20 21 4 5 4 5 3 5 3 5 12 14 12 14 3 4 2 12 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 13 15 13 15 16 27 16 27 2 5 2 5 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -59.3821 -179.5065 62.1136 59.7495 -62.158 179.9161 -52.5637 -172.2955 67.585 131.1903 11.4586 -108.661 53.3238 -66.7403 175.1772 -130.145 109.791 -8.2916 3.0439 -176.9034 -173.0148 7.0379 -178.225 1.72 4.591 -175.464 -1.3264 178.8631 175.9459 -3.8646 179.6517 -0.2927 179.024 -1.337 55.2227 172.5464 -66.7594 177.4995 -65.1768 55.5174 -65.1685 52.1551 172.8493 -55.8065 65.7339 -172.5604 63.8243 -174.6352 -52.9296 -174.8411 -53.3007 68.405 -0.3127 -179.9594 179.4982 -0.1484 179.9019 -0.2228 0.0965 179.9718 -178.738 1.6225 0.9007 -178.7389 0.07 179.9082 -179.5713 0.2668 0.0344 179.9646 -179.8409 0.0893 0.0582 179.9827 -179.7721 0.1525 -0.1116 179.9635 179.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070772 0.000000 2.801044 4.614303 0.000000 4.928579 4.006328 2.276777 0.000000 4.847888 2.291634 2.325671 2.381317 0.000000 2.425454 5.853286 1.460858 2.748529 3.619766 0.000000 2.425181 5.091521 1.460809 3.562395 2.932505 2.463810 0.000000 1.430023 6.716059 2.434541 4.154509 4.502432 1.523729 2.850610 0.000000 1.429931 6.093496 2.434511 4.708598 3.995585 2.850785 1.523626 2.356060 0.000000 4.125618 3.456801 1.351988 1.376797 1.307892 2.463350 2.463289 3.603679 3.603558 0.000000 6.288398 3.582628 3.574679 1.395699 2.818989 4.119804 4.769318 5.484193 5.966259 2.395904 0.000000 6.862397 2.337967 4.099310 2.408105 2.474466 4.970576 5.084058 6.188446 6.275849 2.752089 1.400714 0.000000 6.204466 1.227228 3.583815 2.779412 1.383760 4.750311 4.277933 5.744757 5.377956 2.325358 2.479546 1.488942 0.000000 7.296265 4.749882 4.716617 2.440425 4.216325 4.966621 5.963661 6.378586 7.148870 3.686875 1.397402 2.414889 3.765408 0.000000 8.255891 2.799611 5.496775 3.694473 3.754137 6.327845 6.453444 7.549170 7.650019 4.149443 2.431654 1.397553 2.514506 2.798174 0.000000 8.616653 4.991603 5.967344 3.709116 5.071112 6.320156 7.163837 7.701992 8.378391 4.816111 2.420729 2.784244 4.272880 1.395817 2.418400 0.000000 9.037831 4.192099 6.291180 4.194311 4.886428 6.899739 7.372200 8.212457 8.595936 5.000006 2.798974 2.412049 3.786747 2.419294 1.394825 1.395160 0.000000 3.347966 5.857705 2.138537 2.496805 3.804441 1.095764 3.417072 2.126159 3.812892 2.629390 3.718629 4.688880 4.715496 4.392333 5.961561 5.726029 6.394143 0.000000 2.725376 6.509624 2.090506 3.093806 4.285864 1.096248 2.782327 2.162190 3.305959 3.056267 4.454760 5.450332 5.367845 5.131535 6.779320 6.520892 7.232206 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0.000000 6.302113 1.267488 3.654954 2.834066 1.409633 4.947960 4.176915 5.946333 5.326231 2.393466 2.529924 1.501829 0.000000 7.442991 4.884563 4.848923 2.462473 4.264150 5.183584 6.188654 6.377373 7.180811 3.740355 1.417407 2.469376 3.838168 0.000000 8.361070 2.899863 5.595736 3.722440 3.787554 6.556791 6.483500 7.676385 7.599255 4.208477 2.445285 1.415365 2.542043 2.834935 0.000000 8.757327 5.120847 6.100205 3.737111 5.118855 6.556403 7.356570 7.731055 8.385605 4.876807 2.437067 2.832852 4.334541 1.408244 2.445061 0.000000 9.168656 4.306254 6.418824 4.233728 4.934680 7.151492 7.489171 8.306861 8.574439 5.071103 2.823062 2.452929 3.834587 2.456866 1.407874 1.419665 0.000000 3.419023 6.240064 2.149390 2.531581 4.038851 1.104273 3.442848 2.159842 3.867980 2.724481 3.860782 4.936437 5.030809 4.469597 6.235908 5.870302 6.633424 0.000000 2.786031 6.617981 2.124712 3.533390 4.325747 1.109632 2.804919 2.183537 3.351138 3.199717 4.913283 5.770259 5.531617 5.708761 7.137831 7.081884 7.709538 1.792658 0.000000 2.767034 5.497714 2.120683 4.286420 3.452353 2.786817 1.109037 3.323767 2.174269 3.130518 5.474281 5.697237 4.802410 6.693767 7.066419 7.878121 8.045962 3.812761 2.653688 0.000000 3.448691 4.052636 2.094341 3.897647 2.222734 3.400611 1.102261 3.860172 2.198340 2.503757 4.831100 4.698774 3.535974 6.200496 6.005215 7.224482 7.148040 4.228139 3.789689 1.803161 0.000000 2.059013 8.001506 3.429949 4.904340 5.695553 2.193384 3.870000 1.102723 3.339450 4.602896 6.264901 7.170855 6.935671 6.946909 8.523623 8.331368 9.040014 2.534877 2.477060 4.115226 4.896534 0.000000 2.121994 6.791159 2.777703 4.133620 4.630423 2.185336 3.298620 1.112193 2.680386 3.706674 5.372795 6.097463 5.791359 6.187040 7.412591 7.479695 8.023573 2.457733 3.097664 4.007653 4.071584 1.809929 0.000000 2.127009 5.778831 2.778997 4.743787 3.883719 3.301171 2.183553 2.675599 1.110494 3.647708 5.846023 6.022784 5.142211 7.035355 7.336620 8.174886 8.312387 4.072792 4.025894 3.097120 2.507006 3.663431 2.464830 0.000000 2.065328 6.543238 3.433157 5.754442 4.674128 3.877480 2.186568 3.330605 1.101457 4.525428 6.938075 7.066834 6.023560 8.186042 8.415354 9.360167 9.467646 4.902717 4.145192 2.479817 2.608998 4.113688 3.661192 1.808351 0.000000 4.954268 5.118595 2.602906 1.019429 3.317996 2.574339 4.073441 3.859480 4.946890 2.115777 2.094057 3.345966 3.851744 2.642216 4.532454 4.039458 4.812973 1.877774 3.109301 4.504976 4.464035 4.397715 3.906912 5.009889 5.981118 0.000000 7.355221 5.844061 4.981045 2.713608 4.897374 4.994793 6.416562 6.157965 7.313442 4.106903 2.187931 3.463618 4.716676 1.097012 3.931946 2.179351 3.452152 4.120141 5.459528 6.866195 6.609600 6.567707 6.011675 7.220296 8.357937 2.459474 0.000000 8.900676 2.556472 6.183013 4.578805 4.106446 7.287716 6.875912 8.354291 7.991535 4.811510 3.422563 2.150282 2.713661 3.929486 1.095102 3.452717 2.195072 7.082480 7.867410 7.461342 6.241857 9.266662 8.077172 7.698289 8.713971 5.466187 5.026454 0.000000 9.588674 6.197011 7.011504 4.625467 6.185634 7.319306 8.325076 8.476275 9.318755 5.854575 3.429548 3.928437 5.430119 2.167925 3.437366 1.095587 2.183516 6.533304 7.809900 8.822251 8.255453 8.983142 8.217456 9.108456 10.319996 4.755317 2.501613 4.363514 0.000000 10.245846 4.980220 7.497228 5.328463 5.913901 8.246053 8.530889 9.390347 9.617285 6.138927 3.917784 3.445566 4.716871 3.445166 2.176764 2.182966 1.094738 7.717609 8.798394 9.085467 8.135933 10.122801 9.079585 9.325385 10.491263 5.892699 4.352029 2.542522 2.512676 0.000000 1.1071468 0.2576358 0.2141973 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= 190 190 190 190 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 42591 LenC2= 7408 LenP2D= 24708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -778.455505580185 -777.547421934852 0.908083645333 -778.385544321115 -0.838122386263 -778.740359033938 -0.354814712823 -778.750742382021 -0.010383348083 -778.763130627599 -0.012388245579 -778.763810424107 -0.000679796508 -778.764412037353 -0.000601613245 -778.764644475318 -0.000232437966 -778.764690020741 -0.000045545423 -778.764696806942 -0.000006786201 -778.764761508595 -0.000064701653 -778.764761909209 -0.000000400613 -778.764761903573 0.000000005636 -778.764762054264 -0.000000150691 -778.764762080594 -0.000000026330 -778.764762081722 -0.000000001128 -778.764762081780 -0.000000000058 -778.764762081785 -0.000000000004 -778.764762081811 -0.000000000026 -778.764762082 20 7.763047398937e+02 -4.181740189634e+03 1.444032142693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78299006e-01 -2.79892050e+00 3.55828029e-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 8 8 7 7 7 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 0.028953741 -0.012822317 0.006495843 -0.015869125 0.059996258 -0.009325112 0.020309016 0.000307454 -0.000782502 -0.021861885 -0.005040914 -0.003391189 0.010916359 0.013263786 0.001997398 -0.001027944 -0.003285271 0.000398298 0.003672693 0.009318607 -0.005484902 -0.000064901 -0.008431794 -0.004166741 -0.000646827 0.015918025 0.007707895 -0.001402764 -0.009690133 0.000728618 -0.005922270 -0.007733100 -0.002497338 0.012230740 0.008678486 -0.001277053 -0.006242942 -0.027821890 0.007652328 -0.000073893 -0.015278695 0.002148733 -0.008758866 0.000045952 -0.000628125 0.000135363 -0.010316333 0.001647074 -0.012333216 0.006492735 -0.001508263 -0.006551861 0.000617727 -0.002773125 0.005724771 -0.009352808 0.006018398 0.004383166 -0.004278904 0.008118249 -0.007781114 0.001985100 -0.003379327 0.004559023 -0.004736394 0.000982172 -0.006583035 0.004360686 -0.008262518 -0.005607719 0.006062351 -0.006647792 0.005853717 -0.000134598 0.003116141 0.005316712 -0.004041214 0.002791715 0.003246678 -0.006697562 0.000894077 0.004641785 0.007275922 -0.000703908 -0.003130518 -0.005403794 0.000562779 -0.006084884 0.000742632 -0.000431823 0.059996258 0.010354607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.786116740570 -778.786288036665 -0.000171296095 -778.786287658772 0.000000377893 -778.786357747285 -0.000070088513 -778.786357186666 0.000000560619 -778.786358097943 -0.000000911277 -778.786358166753 -0.000000068810 -778.786358223090 -0.000000056337 -778.786358223381 -0.000000000291 -778.786358223570 -0.000000000189 -778.786358223562 0.000000000008 -778.786358224 11 7.751097206727e+02 -4.143188571734e+03 1.425521177780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778974 -18.715932 -14.067611 -14.053231 -13.980984 -10.031451 -9.985574 -9.974287 -9.970124 -9.966964 -9.954812 -9.939290 -9.925781 -9.924529 -9.921563 -9.913855 -9.913304 -0.958298 -0.946061 -0.917294 -0.875949 -0.819630 -0.786239 -0.728243 -0.708791 -0.695189 -0.666933 -0.621095 -0.596578 -0.587803 -0.575380 -0.543135 -0.520994 -0.510434 -0.492936 -0.456321 -0.448865 -0.440390 -0.434440 -0.425937 -0.418097 -0.410981 -0.404790 -0.394408 -0.388824 -0.374854 -0.347154 -0.342024 -0.338070 -0.337273 -0.335202 -0.331817 -0.314427 -0.284015 -0.273410 -0.236194 -0.230651 -0.216156 -0.204645 -0.199754 -0.184081 -0.073414 -0.050613 -0.024689 0.013535 0.033372 0.037988 0.066859 0.076636 0.088348 0.094388 0.100298 0.111774 0.120768 0.123520 0.125646 0.131687 0.137203 0.145826 0.152412 0.156261 0.161811 0.169762 0.176842 0.186770 0.194162 0.201227 0.204061 0.206516 0.214294 0.221697 0.244898 0.250428 0.252183 0.261533 0.272001 0.274102 0.284597 0.289566 0.299535 0.307193 0.316768 0.319762 0.323168 0.329992 0.335414 0.340781 0.347677 0.352683 0.361918 0.370897 0.372099 0.379850 0.383521 0.394528 0.411390 0.421454 0.424788 0.429460 0.434269 0.443005 0.450383 0.460852 0.495179 0.501372 0.515644 0.521656 0.536480 0.548398 0.575973 0.603744 0.608749 0.614519 0.647402 0.658974 0.666832 0.683817 0.698243 0.720518 0.766420 0.774450 0.807820 0.813307 0.818903 0.834649 0.853124 0.872663 0.876241 0.882994 0.894990 0.915060 0.934916 0.942990 0.965515 0.977239 0.991758 1.002219 1.018756 1.060333 1.068879 1.086831 1.093526 1.113708 1.120449 1.134629 1.145221 1.166710 1.180817 1.217695 1.231395 1.249128 1.287049 1.358903 1.438683 1.467536 1.475366 1.490123 1.673421 1.724701 22.277638 22.416017 22.448202 22.505702 22.525280 22.568128 22.571088 22.574704 22.630988 22.664404 22.674482 22.768244 31.458542 31.512525 31.566232 41.500752 41.587038 29.118230 29.117463 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85934 0.95113 0.90145 1.11853 0.95301 1.32807 0.36772 0.15918 0.46963 1.13253 0.85917 0.97406 0.86127 1.29334 1.06773 1.00941 0.42931 0.24498 0.37315 1.15911 0.83119 0.81173 0.70219 0.94143 0.95740 1.19429 0.09069 0.07660 0.41249 1.15905 0.83120 0.81738 0.74600 0.97646 0.98190 1.18428 0.14649 0.17001 0.47055 1.15961 0.83044 0.87242 0.72223 1.02135 1.00784 0.94413 0.11526 0.07543 0.33322 1.17430 0.81422 0.73380 0.62319 0.89540 0.80742 0.94009 0.10112 0.09634 0.18308 1.17428 0.81419 0.73389 0.62918 0.86478 0.87511 0.91003 0.06818 0.15484 0.13335 1.17441 0.81418 0.74534 0.60304 0.83549 0.84807 0.90436 0.09967 0.12532 0.13751 1.17441 0.81417 0.74664 0.60609 0.89080 0.75875 0.93741 0.14006 0.07880 0.15974 1.17438 0.81443 0.77987 0.16545 0.85265 0.88067 0.81020 -0.00414 0.11004 0.17645 1.17437 0.81390 0.76364 0.31929 0.81337 0.95946 0.80602 -0.07833 -0.15900 0.18972 1.17431 0.81389 0.75140 0.47323 0.92630 0.89148 0.80512 -0.01071 -0.12228 0.22970 1.17450 0.81400 0.78694 0.28283 0.86825 0.88237 0.74849 0.19886 0.09726 0.19274 1.17432 0.81412 0.74562 0.53465 0.91655 0.91420 0.80438 0.08864 0.15378 0.26054 1.17440 0.81400 0.75652 0.56591 0.91224 0.96121 0.73120 0.05710 0.14158 0.20913 1.17444 0.81414 0.75882 0.52350 0.91741 0.93166 0.74705 0.03007 0.06535 0.23584 1.17439 0.81417 0.75247 0.53768 0.94093 0.90301 0.76808 0.15361 -0.03526 0.24509 0.51791 0.29693 0.51012 0.24764 0.51130 0.26609 0.49836 0.20228 0.51458 0.26009 0.51143 0.29339 0.51184 0.28147 0.51448 0.25757 0.49529 0.20364 0.51462 0.25995 0.50850 0.21420 0.51535 0.25411 0.51501 0.25133 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 O O N N N 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 -0.240489 -0.244957 -0.177135 -0.483322 -0.081945 -0.368961 -0.357831 -0.287402 -0.306859 0.240001 0.397562 0.067559 -0.046228 -0.406800 -0.323281 -0.198270 -0.254166 0.185157 0.242237 0.222613 0.299356 0.225332 0.195182 0.206694 0.227956 0.301074 0.225430 0.277292 0.230542 0.233659 0.00000 5.04981058e-01 -2.96252361e+00 -3.49876084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2835 -7.5300 -0.8893 7.6902 -96.8756 -102.1314 -101.0748 7.3510 2.9414 -1.6308 3.1517 -2.1041 -1.0476 7.3510 2.9414 -1.6308 -146.7508 -67.6466 -18.2589 24.9205 3.6538 -7.4402 10.2957 4.5633 -18.7396 3.3092 -5262.3756 -1245.9690 -220.6212 121.1326 91.6921 75.2081 -101.0860 6.3628 -87.2612 -924.3222 -915.0033 -241.1410 -3.5793 19.2861 -9.6365 0 -778.7863582 9.575E-9 5.036E-5 2.3431823,-1.5643484,-0.778834,5.465321,2.1868609,-1.2124633 C01 [X(C12H13N3O2)] 0.5049811 -2.9625236 -0.3498761 @ 0.000103525 0.000029733 0.000029848 0.000024311 0.000004527 -0.000021886 0.000090868 -0.000062271 0.000159897 -0.000039311 0.000019769 0.000092593 0.000075131 0.000034734 -0.000004620 0.000015561 0.000048811 -0.000042068 0.000059102 -0.000039798 -0.000017946 -0.000134721 -0.000120850 -0.000033163 -0.000070004 0.000046911 -0.000032695 -0.000046337 -0.000004860 -0.000189801 0.000063232 0.000002000 0.000000969 0.000084883 0.000048317 -0.000001440 -0.000186257 -0.000054866 0.000000547 -0.000035929 0.000006465 0.000023856 -0.000068035 -0.000013689 -0.000017223 0.000014992 -0.000015702 0.000005937 0.000028412 0.000036595 0.000014809 -0.000011068 -0.000003055 0.000039485 -0.000000350 0.000002930 -0.000015060 -0.000016704 0.000038351 -0.000020778 -0.000003258 0.000017459 -0.000024563 0.000007067 -0.000001239 0.000011971 0.000018336 -0.000007830 0.000017442 0.000007255 -0.000021153 0.000006679 0.000007169 -0.000005629 -0.000003377 0.000006691 0.000007818 -0.000017557 -0.000003388 0.000002949 0.000025621 0.000014201 0.000002640 -0.000009824 -0.000003851 0.000006109 0.000020166 -0.000001524 -0.000005177 0.000002180 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000063139 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4684.inp" -scrdir="/scratch/" chk=000063139-Freq.chk nprocshared=4 mem=7GB #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 000063139 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000089 0.086769 0.031158 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.060389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.7712815386 196 460 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.149312 0.000000 2.880397 4.683256 0.000000 5.071264 4.101403 2.387036 0.000000 4.924655 2.337924 2.345347 2.403349 0.000000 2.489863 6.063450 1.475780 2.919816 3.743345 0.000000 2.483437 4.907000 1.484259 3.749059 2.771873 2.481961 0.000000 1.464169 6.968407 2.474375 4.172085 4.677495 1.548921 2.886555 0.000000 1.479637 6.005248 2.473281 4.760207 3.953438 2.894634 1.535142 2.408517 0.000000 4.214612 3.548118 1.387923 1.398612 1.334139 2.556940 2.481405 3.672823 3.610515 0.000000 6.422176 3.687529 3.688664 1.411009 2.847067 4.329305 4.919726 5.533716 5.979319 2.439950 0.000000 6.959519 2.418504 4.180567 2.430395 2.482063 5.175588 5.099867 6.302343 6.226528 2.793157 1.422459 0.000000 6.302113 1.267487 3.654954 2.834066 1.409632 4.947961 4.176915 5.946333 5.326231 2.393467 2.529925 1.501829 0.000000 7.442991 4.884564 4.848922 2.462473 4.264150 5.183584 6.188655 6.377373 7.180812 3.740355 1.417407 2.469377 3.838169 0.000000 8.361070 2.899863 5.595736 3.722440 3.787554 6.556792 6.483500 7.676386 7.599255 4.208478 2.445286 1.415365 2.542043 2.834936 0.000000 8.757327 5.120847 6.100204 3.737111 5.118854 6.556403 7.356570 7.731055 8.385606 4.876807 2.437066 2.832852 4.334542 1.408244 2.445061 0.000000 9.168656 4.306255 6.418824 4.233727 4.934680 7.151492 7.489171 8.306860 8.574440 5.071103 2.823062 2.452929 3.834588 2.456866 1.407874 1.419665 0.000000 3.419023 6.240064 2.149390 2.531581 4.038852 1.104272 3.442848 2.159842 3.867981 2.724481 3.860782 4.936437 5.030809 4.469597 6.235908 5.870301 6.633424 0.000000 2.786031 6.617980 2.124712 3.533390 4.325747 1.109632 2.804919 2.183536 3.351138 3.199717 4.913283 5.770258 5.531617 5.708761 7.137831 7.081883 7.709537 1.792657 0.000000 2.767034 5.497713 2.120684 4.286420 3.452354 2.786818 1.109037 3.323766 2.174269 3.130518 5.474281 5.697238 4.802411 6.693767 7.066419 7.878121 8.045962 3.812761 2.653688 0.000000 3.448690 4.052636 2.094342 3.897647 2.222735 3.400612 1.102260 3.860172 2.198340 2.503757 4.831100 4.698774 3.535975 6.200496 6.005215 7.224482 7.148040 4.228139 3.789688 1.803160 0.000000 2.059013 8.001506 3.429948 4.904339 5.695553 2.193383 3.870000 1.102722 3.339450 4.602896 6.264900 7.170855 6.935670 6.946908 8.523623 8.331367 9.040013 2.534877 2.477060 4.115226 4.896534 0.000000 2.121994 6.791158 2.777703 4.133621 4.630423 2.185336 3.298620 1.112194 2.680386 3.706674 5.372795 6.097463 5.791359 6.187039 7.412590 7.479695 8.023573 2.457733 3.097664 4.007653 4.071584 1.809929 0.000000 2.127008 5.778831 2.778997 4.743787 3.883720 3.301172 2.183553 2.675599 1.110493 3.647708 5.846023 6.022784 5.142211 7.035355 7.336621 8.174886 8.312387 4.072792 4.025894 3.097120 2.507006 3.663431 2.464830 0.000000 2.065329 6.543237 3.433158 5.754442 4.674128 3.877480 2.186567 3.330605 1.101457 4.525427 6.938075 7.066834 6.023560 8.186042 8.415354 9.360167 9.467646 4.902717 4.145192 2.479816 2.608998 4.113689 3.661192 1.808351 0.000000 4.954268 5.118596 2.602907 1.019429 3.317996 2.574340 4.073442 3.859480 4.946890 2.115777 2.094057 3.345966 3.851744 2.642216 4.532453 4.039457 4.812972 1.877775 3.109301 4.504976 4.464036 4.397715 3.906912 5.009890 5.981118 0.000000 7.355222 5.844061 4.981046 2.713608 4.897374 4.994794 6.416563 6.157965 7.313443 4.106904 2.187931 3.463619 4.716677 1.097012 3.931946 2.179351 3.452151 4.120141 5.459529 6.866196 6.609601 6.567707 6.011676 7.220297 8.357937 2.459474 0.000000 8.900676 2.556473 6.183014 4.578805 4.106446 7.287717 6.875913 8.354292 7.991536 4.811511 3.422564 2.150282 2.713661 3.929487 1.095102 3.452717 2.195072 7.082481 7.867410 7.461343 6.241858 9.266662 8.077173 7.698289 8.713971 5.466187 5.026455 0.000000 9.588674 6.197012 7.011504 4.625467 6.185634 7.319307 8.325077 8.476276 9.318756 5.854576 3.429548 3.928438 5.430120 2.167926 3.437367 1.095587 2.183516 6.533304 7.809900 8.822252 8.255454 8.983143 8.217457 9.108457 10.319997 4.755317 2.501613 4.363514 0.000000 10.245846 4.980220 7.497227 5.328463 5.913900 8.246053 8.530889 9.390347 9.617285 6.138928 3.917784 3.445566 4.716872 3.445167 2.176764 2.182966 1.094739 7.717610 8.798394 9.085468 8.135934 10.122801 9.079585 9.325385 10.491263 5.892699 4.352028 2.542522 2.512676 0.000000 C12H13N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,6,7,8,9,12,11,13,10,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30OO1NNN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4s5;s4;s11;s2s5s12;s11;s12;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1071465 0.2576358 0.2141973 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= 8256 NPrTT= 42591 LenC2= 7408 LenP2D= 24708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -778.484002194112 -777.505107367270 0.978894826842 -778.368566309747 -0.863458942477 -778.762475588086 -0.393909278339 -778.769221343577 -0.006745755491 -778.784634302224 -0.015412958646 -778.785111135162 -0.000476832938 -778.786006394436 -0.000895259274 -778.786286667195 -0.000280272760 -778.786334482925 -0.000047815729 -778.786342528470 -0.000008045545 -778.786400436115 -0.000057907646 -778.786400721330 -0.000000285214 -778.786400766483 -0.000000045153 -778.786400882005 -0.000000115523 -778.786400914046 -0.000000032040 -778.786400915830 -0.000000001784 -778.786400915963 -0.000000000134 -778.786400915977 -0.000000000013 -778.786400915973 0.000000000003 -778.786400916 20 7.751094897463e+02 -4.143188164118e+03 1.425520991917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 4.66D+02 1.27D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.43D+02 1.69D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 7.37D-01 7.93D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 4.04D-04 1.95D-03. 67 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 9.13D-08 2.33D-05. 12 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 5.70D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.30D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.00D-15 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.085 0.183 168.806 9.505 2.980 80.620 402.842 27.567 383.235 28.738 13.895 128.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.500S Fri Jun 2 19:23:02 2017 -18.77899 -18.71593 -14.06761 -14.05324 -13.98099 -10.03146 -9.98557 -9.97429 -9.97013 -9.96697 -9.95482 -9.93929 -9.92578 -9.92453 -9.92156 -9.91386 -9.91330 -0.95831 -0.94606 -0.91729 -0.87595 -0.81963 -0.78624 -0.72825 -0.70879 -0.69518 -0.66693 -0.62110 -0.59658 -0.58780 -0.57538 -0.54314 -0.52100 -0.51043 -0.49294 -0.45632 -0.44887 -0.44040 -0.43445 -0.42595 -0.41809 -0.41098 -0.40479 -0.39440 -0.38883 -0.37486 -0.34716 -0.34202 -0.33807 -0.33727 -0.33520 -0.33181 -0.31443 -0.28402 -0.27341 -0.23618 -0.23065 -0.21616 -0.20464 -0.19975 -0.18408 -0.07341 -0.05061 -0.02469 0.01353 0.03336 0.03799 0.06685 0.07663 0.08833 0.09438 0.10029 0.11176 0.12076 0.12352 0.12565 0.13169 0.13719 0.14582 0.15241 0.15625 0.16180 0.16976 0.17684 0.18675 0.19415 0.20117 0.20406 0.20653 0.21429 0.22169 0.24488 0.25039 0.25215 0.26150 0.27195 0.27406 0.28459 0.28956 0.29950 0.30718 0.31678 0.31977 0.32314 0.32999 0.33542 0.34075 0.34767 0.35267 0.36190 0.37088 0.37210 0.37985 0.38348 0.39446 0.41133 0.42145 0.42476 0.42945 0.43425 0.44300 0.45036 0.46078 0.49517 0.50138 0.51564 0.52164 0.53647 0.54839 0.57597 0.60373 0.60880 0.61452 0.64743 0.65898 0.66682 0.68383 0.69827 0.72054 0.76643 0.77444 0.80780 0.81330 0.81889 0.83463 0.85311 0.87266 0.87625 0.88299 0.89498 0.91505 0.93491 0.94299 0.96551 0.97723 0.99173 1.00221 1.01873 1.06030 1.06885 1.08685 1.09352 1.11370 1.12045 1.13461 1.14525 1.16671 1.18083 1.21771 1.23137 1.24910 1.28703 1.35888 1.43865 1.46752 1.47534 1.49011 1.67343 1.72471 22.27764 22.41601 22.44820 22.50570 22.52527 22.56813 22.57109 22.57470 22.63099 22.66441 22.67448 22.76824 31.45854 31.51252 31.56623 41.50074 41.58704 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 O O N N N 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 -0.240506 -0.244979 -0.176962 -0.483123 -0.081677 -0.369275 -0.357572 -0.287115 -0.307130 0.239339 0.397544 0.067784 -0.046213 -0.406899 -0.323303 -0.198268 -0.254197 0.185181 0.242307 0.222557 0.299337 0.225304 0.195134 0.206775 0.227997 0.301035 0.225432 0.277296 0.230529 0.233669 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 O O N N N C C C C C C C C C C C C -0.240506 -0.244979 -0.176962 -0.182087 -0.081677 0.058212 0.164322 0.133322 0.127641 0.239339 0.397544 0.067784 -0.046213 -0.181467 -0.046007 0.032261 -0.020529 0.00000 -5.33815620e-01 -2.97403042e+00 -1.54882165e-01 2.39085419e+02 1.83355217e-01 1.68805980e+02 9.50468428e+00 2.98044375e+00 8.06202209e+01 -14.7852 -0.0007 -0.0006 -0.0003 3.0623 6.9168 24.4020 45.9713 70.7708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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