Gaussian 09 GINC-KIMIK2066 CBGUSER 000104129 EM64L-G09RevD.01 28-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 168.10849999999994 0 1 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18757.inp" -scrdir="/scratch/" chk=000104129.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 000104129 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 25 13 8 13 22 10 23 24 7 8 9 7 10 11 14 15 16 12 17 18 19 12 20 21 1.3595 0.981 1.2248 1.441 1.3784 1.0155 1.4409 1.019 1.019 1.395 1.4916 1.395 1.3949 1.4915 1.3949 1.0873 1.0961 1.0967 1.3948 1.0868 1.0967 1.0966 1.3948 1.0867 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 13 10 10 23 7 7 8 7 7 10 5 5 6 3 3 3 5 5 15 5 5 12 4 4 4 6 6 18 6 6 12 9 9 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 25 13 22 22 23 24 24 8 9 9 10 11 11 6 14 14 5 15 16 15 16 16 12 17 17 6 18 19 18 19 19 12 20 20 11 21 21 2 3 3 111.8428 123.7142 118.2411 118.0386 110.4306 110.4336 106.5814 120.0246 119.9943 119.9811 120.0016 120.0065 119.9918 119.9919 120.0908 119.9173 112.3321 107.4111 109.1949 110.6685 110.4036 106.6233 120.007 120.7098 119.2831 112.3373 109.4471 109.4355 110.0443 110.0262 105.309 120.0014 120.7304 119.2681 119.9988 119.9989 120.0023 122.4513 110.6863 126.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 22 22 22 8 8 22 22 23 23 23 24 24 24 8 8 9 9 7 7 7 9 9 9 7 7 8 8 10 10 11 11 7 7 7 11 11 11 7 7 10 10 5 5 17 17 6 6 20 20 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 5 15 16 5 15 16 1 2 1 2 6 18 19 6 18 19 6 14 6 14 3 15 16 3 15 16 12 17 12 17 5 14 5 14 4 18 19 4 18 19 12 20 12 20 11 21 11 21 9 21 9 21 0.0036 -179.9918 -89.9961 148.0846 32.8303 89.0817 -32.8376 -148.0919 179.9946 -0.0005 0.915 -179.08 58.8319 -63.719 -178.6486 -58.7984 178.6507 63.7212 -179.9633 0.0801 0.0039 -179.9528 89.9571 -149.9961 -32.1858 -90.01 30.0367 147.847 0.001 -179.8704 179.9682 0.0967 179.9534 -0.0899 -0.0048 179.952 -89.9622 32.2507 147.8527 89.996 -147.7911 -32.1891 0.0008 179.8947 -179.9574 -0.0634 -0.005 -179.9431 179.8682 -0.0698 0.0041 179.9422 -179.8914 0.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4900 LenP2D= 16795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.73D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00081 0.00155 0.00245 0.00628 0.01383 0.01560 0.01706 0.01927 0.02049 0.02109 0.02156 0.02169 0.02194 0.02211 0.02306 0.02562 0.04954 0.05283 0.06162 0.06408 0.06824 0.09777 0.10307 0.13313 0.13526 0.14039 0.14514 0.14864 0.15294 0.16000 0.16058 0.16078 0.16271 0.17638 0.20179 0.21429 0.21940 0.22269 0.22574 0.23321 0.23649 0.23875 0.25856 0.31661 0.32411 0.33819 0.34028 0.34188 0.34223 0.34441 0.35164 0.35205 0.35375 0.35442 0.38117 0.41356 0.42405 0.42490 0.43403 0.44523 0.45435 0.45635 0.46691 0.47282 0.49036 0.50852 0.52764 0.84883 RFO step: Lambda=-9.92114649D-09. 1 2 3 0.00247204 0.00000485 0.00000000 0.00000367 0.00000002 0.00000002 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 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 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 2.67472 1.87271 2.37838 2.77972 2.59092 1.92868 2.80404 1.93859 1.93879 2.67593 2.88437 2.67700 2.67717 2.89647 2.68245 2.07608 2.09301 2.08995 2.67128 2.07337 2.08954 2.08964 2.66896 2.07410 2.07085 1.88318 2.13356 2.08930 2.06031 1.98252 1.97989 1.93891 2.10570 2.07821 2.09895 2.10514 2.06965 2.10794 2.11948 2.07815 2.08551 1.97238 1.91861 1.84751 1.91547 1.93507 1.87126 2.09828 2.09064 2.09425 2.00805 1.87381 1.88139 1.91904 1.91232 1.86339 2.10478 2.08554 2.09286 2.09589 2.09266 2.09463 2.14917 1.91409 2.21991 -0.01321 3.13374 -2.17262 1.96406 -0.05148 0.96264 -1.18386 3.08378 -3.14139 0.00583 0.00643 -3.12953 1.17944 -0.96275 -2.96450 -1.05667 3.08432 1.08257 3.11315 -0.01836 -0.00119 -3.13270 0.89683 3.04508 -1.17414 -2.27234 -0.12409 1.93988 0.00900 -3.13909 -3.10545 0.02964 3.10010 -0.05162 -0.00919 3.12227 -1.40292 0.71487 2.75771 1.70566 -2.45974 -0.41690 0.01196 -3.12594 -3.09727 0.04801 -0.00627 3.13200 -3.14135 -0.00308 -0.00439 3.14052 3.13349 -0.00478 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00010 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 0.00003 -0.00006 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00014 0.00012 0.00013 -0.00005 -0.00001 0.00006 0.00004 -0.00002 -0.00002 0.00003 0.00005 -0.00008 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00017 0.00004 0.00005 -0.00018 0.00001 -0.00011 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00017 -0.00104 -0.00101 -0.00106 -0.00068 -0.00066 -0.00070 0.00007 0.00022 -0.00028 -0.00013 0.00107 0.00115 0.00123 0.00065 0.00074 0.00082 -0.00004 -0.00007 -0.00007 -0.00010 0.00035 0.00033 0.00040 0.00038 0.00036 0.00042 -0.00002 0.00008 -0.00005 0.00006 0.00037 0.00040 0.00013 0.00015 0.00281 0.00284 0.00261 0.00305 0.00309 0.00286 -0.00009 -0.00015 -0.00034 -0.00039 0.00005 0.00012 -0.00005 0.00002 0.00001 -0.00006 0.00006 -0.00001 0.00012 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00008 0.00022 0.00015 0.00018 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00001 0.00000 0.00009 0.00005 -0.00007 -0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00008 -0.00009 0.00007 0.00007 -0.00012 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00008 -0.00009 -0.00013 -0.00011 -0.00014 0.00024 0.00026 0.00024 0.00014 0.00013 -0.00023 -0.00024 0.00031 0.00023 0.00025 -0.00028 -0.00035 -0.00033 -0.00007 -0.00012 -0.00004 -0.00009 -0.00047 -0.00040 -0.00051 -0.00050 -0.00043 -0.00055 -0.00002 0.00001 0.00001 0.00005 0.00010 0.00016 0.00008 0.00013 0.00136 0.00136 0.00131 0.00138 0.00138 0.00133 -0.00007 -0.00006 -0.00009 -0.00008 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00015 -0.00004 -0.00001 -0.00006 0.00000 -0.00004 -0.00003 0.00005 -0.00004 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00007 0.00035 0.00027 0.00031 -0.00007 -0.00001 0.00008 0.00003 -0.00004 0.00002 0.00006 0.00001 -0.00007 -0.00004 0.00010 0.00003 -0.00007 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00025 -0.00005 0.00012 -0.00011 -0.00011 -0.00012 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00008 -0.00117 -0.00112 -0.00120 -0.00044 -0.00039 -0.00047 0.00021 0.00035 -0.00051 -0.00037 0.00137 0.00138 0.00149 0.00038 0.00039 0.00049 -0.00011 -0.00019 -0.00011 -0.00018 -0.00011 -0.00007 -0.00012 -0.00012 -0.00007 -0.00012 -0.00005 0.00010 -0.00004 0.00011 0.00047 0.00055 0.00021 0.00029 0.00417 0.00420 0.00392 0.00444 0.00447 0.00419 -0.00016 -0.00021 -0.00043 -0.00048 0.00009 0.00016 -0.00005 0.00002 0.00001 -0.00006 0.00006 -0.00001 2.67477 1.87270 2.37836 2.77970 2.59090 1.92866 2.80389 1.93855 1.93878 2.67587 2.88438 2.67696 2.67714 2.89652 2.68241 2.07608 2.09301 2.08999 2.67127 2.07336 2.08956 2.08968 2.66897 2.07409 2.07084 1.88319 2.13361 2.08932 2.06024 1.98288 1.98016 1.93922 2.10563 2.07820 2.09903 2.10517 2.06961 2.10795 2.11954 2.07816 2.08544 1.97233 1.91871 1.84755 1.91540 1.93505 1.87126 2.09825 2.09064 2.09428 2.00830 1.87376 1.88151 1.91893 1.91221 1.86327 2.10478 2.08555 2.09285 2.09591 2.09267 2.09461 2.14920 1.91407 2.21990 -0.01326 3.13382 -2.17379 1.96294 -0.05268 0.96220 -1.18426 3.08332 -3.14118 0.00619 0.00593 -3.12989 1.18082 -0.96136 -2.96302 -1.05629 3.08471 1.08306 3.11303 -0.01855 -0.00130 -3.13288 0.89671 3.04501 -1.17426 -2.27246 -0.12416 1.93975 0.00895 -3.13900 -3.10549 0.02975 3.10057 -0.05107 -0.00898 3.12256 -1.39875 0.71907 2.76163 1.71010 -2.45527 -0.41271 0.01180 -3.12615 -3.09770 0.04754 -0.00618 3.13216 -3.14140 -0.00306 -0.00438 3.14047 3.13356 -0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.012191 0.002472 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.430204e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 25 13 8 13 22 10 23 24 7 8 9 7 10 11 14 15 16 12 17 18 19 12 20 21 1.4154 0.991 1.2586 1.471 1.3711 1.0206 1.4838 1.0259 1.026 1.416 1.5263 1.4166 1.4167 1.5327 1.4195 1.0986 1.1076 1.106 1.4136 1.0972 1.1057 1.1058 1.4124 1.0976 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 13 10 10 23 7 7 8 7 7 10 5 5 6 3 3 3 5 5 15 5 5 12 4 4 4 6 6 18 6 6 12 9 9 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 25 13 22 22 23 24 24 8 9 9 10 11 11 6 14 14 5 15 16 15 16 16 12 17 17 6 18 19 18 19 19 12 20 20 11 21 21 2 3 3 107.8983 122.2438 119.7083 118.047 113.5901 113.4392 111.0912 120.6478 119.0725 120.2611 120.6155 118.5824 120.7758 121.4374 119.0691 119.491 113.0088 109.9283 105.8548 109.7481 110.8715 107.2151 120.2225 119.7848 119.9916 115.0528 107.3613 107.7956 109.953 109.5678 106.7645 120.5952 119.4926 119.9119 120.0854 119.9008 120.0136 123.1383 109.6693 127.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 22 22 22 8 8 22 22 23 23 23 24 24 24 8 8 9 9 7 7 7 9 9 9 7 7 8 8 10 10 11 11 7 7 7 11 11 11 7 7 10 10 5 5 17 17 6 6 20 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 13 13 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 5 15 16 5 15 16 1 2 1 2 6 18 19 6 18 19 6 14 6 14 3 15 16 3 15 16 12 17 12 17 5 14 5 14 4 18 19 4 18 19 12 20 12 20 11 21 11 21 9 21 9 -0.7569 179.55 -124.4818 112.5324 -2.9496 55.1554 -67.8304 176.6877 -179.9884 0.3343 0.3686 -179.3087 67.5772 -55.1614 -169.8536 -60.5427 176.7187 62.0265 178.3701 -1.0518 -0.0684 -179.4903 51.3845 174.4702 -67.2732 -130.1956 -7.1098 111.1467 0.5156 -179.8568 -177.9291 1.6984 177.6226 -2.9579 -0.5266 178.8929 -80.3812 40.959 158.0052 97.7272 -140.9327 -23.8864 0.6853 -179.103 -177.4608 2.7509 -0.3593 179.4506 -179.9862 -0.1762 -0.2515 179.9388 179.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 168.10849999999994 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13223 0.85955 0.94589 0.85890 1.17377 1.13716 1.18277 0.39399 0.34695 0.40465 1.13244 0.85928 0.96844 0.83596 1.16395 1.12496 1.12661 0.41254 0.29365 0.35933 1.15907 0.83129 0.82391 0.65577 1.10047 0.97165 1.07058 0.33306 0.10999 0.26957 1.15938 0.83101 0.85074 0.74161 1.02245 1.11508 0.93307 0.24825 0.44019 0.14944 1.17435 0.81394 0.76091 0.32430 0.89339 0.91290 0.80639 -0.13868 -0.17065 0.10072 1.17437 0.81389 0.76222 0.33809 0.91084 0.90161 0.79522 -0.15232 -0.10004 0.11723 1.17433 0.81390 0.75055 0.56774 0.91371 0.91679 0.81289 0.12506 0.21964 0.25150 1.17420 0.81419 0.72802 0.71627 0.85454 0.95844 0.87744 0.07215 0.26358 0.15768 1.17434 0.81404 0.75158 0.53849 0.91260 0.91419 0.81188 0.11660 0.17963 0.20619 1.17420 0.81419 0.72894 0.67506 0.94630 0.86243 0.87760 0.24207 0.12496 0.15133 1.17435 0.81403 0.75192 0.53924 0.92222 0.90356 0.81123 0.21114 0.05313 0.22058 1.17438 0.81410 0.75650 0.50104 0.90941 0.91627 0.79943 0.03159 0.10955 0.21574 1.17444 0.81446 0.80254 0.09454 0.80699 0.88820 0.81258 0.13065 0.13414 0.12095 0.51720 0.20852 0.51840 0.25203 0.51283 0.23217 0.52144 0.24365 0.51904 0.25458 0.51942 0.26042 0.52067 0.23803 0.52123 0.24904 0.49417 0.17815 0.50881 0.22345 0.51009 0.23077 0.47570 0.13384 -0.9776 -3.0696 -1.5290 3.5659 -73.3728 -78.4970 -75.5882 -4.1615 0.8822 -2.2804 2.4466 -2.6777 0.2311 -4.1615 0.8822 -2.2804 -27.3506 -51.9031 1.6567 -45.2838 -13.5533 -21.8938 0.8837 5.3911 -14.3142 19.8887 -2336.9161 -1087.8362 -281.9864 -207.2333 32.0136 -147.5542 9.8319 -6.1146 -11.4845 -617.9613 -446.9353 -195.6709 -34.7988 37.2653 -4.0182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352669 0.000000 2.278056 2.355846 0.000000 6.487145 6.772564 5.654449 0.000000 4.640108 4.086694 2.499726 4.596343 0.000000 6.001944 5.656821 4.395348 2.545038 2.470795 0.000000 4.726225 4.277895 3.037865 3.324894 1.416041 1.416696 0.000000 3.683665 2.926631 1.470962 5.725092 1.526345 3.867965 2.557041 0.000000 5.880015 5.381109 3.659779 5.154234 1.416606 2.843447 2.441601 2.552602 0.000000 6.575705 6.351039 5.391323 1.483834 3.873437 1.532744 2.562819 5.117731 4.375532 0.000000 6.998897 6.641009 5.134243 3.474524 2.834652 1.419490 2.438478 4.360594 2.448382 2.567255 0.000000 6.948503 6.528423 4.841106 4.697116 2.453758 2.459770 2.816292 3.852669 1.413582 3.866872 1.412351 0.000000 1.415403 1.258584 1.371057 6.210166 3.605265 5.230970 3.848340 2.489080 4.884586 5.985483 6.173150 6.032376 0.000000 4.065514 3.614333 2.824745 3.337018 2.173437 2.178618 1.098615 2.750698 3.434033 2.762658 3.435641 3.914840 3.267010 0.000000 4.263919 3.605280 2.121568 6.609521 2.167687 4.637509 3.460625 1.107573 2.624472 6.004363 4.850153 4.035488 3.163944 3.815005 0.000000 3.892166 2.425562 2.067790 6.141794 2.180754 4.244747 2.925838 1.105952 3.227477 5.375402 4.849583 4.446551 2.507081 2.903119 1.781826 0.000000 6.193333 5.668475 3.929856 6.215869 2.180533 3.940624 3.437502 2.755446 1.097180 5.472621 3.442113 2.180041 5.181716 4.341087 2.362470 3.438737 0.000000 6.376736 5.933887 5.393680 2.098474 4.137251 2.174551 2.752808 5.172021 4.877442 1.105738 3.389194 4.580171 5.751943 2.582329 6.158076 5.220482 5.955980 0.000000 7.668785 7.345950 6.389355 2.104157 4.623771 2.169654 3.437484 5.971298 4.869548 1.105792 2.676398 4.077149 7.030741 3.778402 6.787941 6.201515 5.946954 1.775046 0.000000 7.998893 7.683044 6.203901 3.595677 3.932178 2.180281 3.434239 5.457987 3.442113 2.768349 1.097565 2.178394 7.222832 4.344109 5.926582 5.922750 4.347333 3.691444 2.445402 0.000000 7.917221 7.507772 5.767297 5.535887 3.445409 3.451179 3.912132 4.728815 2.177962 4.743657 2.178067 1.095848 7.005755 5.010662 4.717033 5.330312 2.508315 5.520221 4.772487 2.507825 0.000000 2.367131 3.231691 1.020611 5.507778 2.821115 4.508897 3.305623 2.166425 3.795887 5.474455 5.167844 4.876343 2.058482 3.199010 2.591524 2.999016 4.056488 5.632233 6.478126 6.190860 5.752027 0.000000 5.628782 6.121580 5.062782 1.025859 4.462011 2.878368 3.215907 5.372155 5.236004 2.114827 3.991619 5.044487 5.498633 2.971000 6.299420 5.799988 6.254584 2.410735 2.987378 4.331893 5.968910 4.875079 0.000000 6.937573 7.392543 5.994567 1.025964 4.825029 2.825801 3.734578 6.041284 5.152476 2.113168 3.380327 4.544741 6.709327 3.965373 6.811811 6.600622 6.166382 2.986669 2.457086 3.348183 5.250802 5.707216 1.691886 0.000000 0.990997 2.410571 3.122471 7.082432 5.435515 6.709406 5.435160 4.428110 6.726754 7.165501 7.786369 7.795036 1.961530 4.654537 5.026586 4.435917 7.048835 6.837044 8.260145 8.776586 8.787164 3.342078 6.192520 7.617899 0.000000 1.1475843 0.4220618 0.3361929 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4854 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.66D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.040133405554 -609.030994473920 0.009138931634 -609.240360540395 -0.209366066475 -609.234999416931 0.005361123465 -609.322753609892 -0.087754192962 -609.336311030111 -0.013557420219 -609.336587888566 -0.000276858455 -609.336652077198 -0.000064188632 -609.336654496906 -0.000002419708 -609.336635265789 0.000019231117 -609.336635334656 -0.000000068867 -609.336635399980 -0.000000065324 -609.336635443337 -0.000000043357 -609.336635450437 -0.000000007100 -609.336635451203 -0.000000000766 -609.336635451236 -0.000000000033 -609.336635451241 -0.000000000005 -609.336635451 17 6.073693909752e+02 -2.962344884137e+03 9.759973361949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.84621561e-01 -1.20766764e+00 -6.01545573e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023857394 -0.010884316 -0.032010903 0.017511035 0.038488134 0.035009736 -0.019872036 0.005828161 -0.011591951 -0.001159305 0.018815073 -0.017397953 -0.003123073 -0.001131304 0.004671572 0.005337356 0.001989719 0.007753075 -0.002241282 0.002302769 0.002320654 -0.003271157 -0.003107289 0.014162882 0.000397202 -0.009417824 -0.004137887 0.010318117 -0.004195382 0.020933436 0.006356864 -0.006590920 -0.005938554 0.004881602 -0.007855571 -0.008031635 0.009257051 -0.035653651 -0.003474280 -0.003699263 0.004278595 0.003912690 -0.000692755 -0.006295941 0.001657620 -0.001647811 0.004443011 0.003223661 -0.004508148 -0.006024051 0.000474034 -0.002603980 0.004246248 0.004249276 0.006731314 -0.000083056 -0.000950836 0.007426315 0.001913246 -0.000540468 0.003134560 -0.005425654 -0.002968960 -0.002366656 0.000125168 -0.004460617 -0.009101463 0.007844760 0.000450342 0.007110723 -0.000147590 -0.009312526 -0.000317817 0.006537665 0.001997594 0.038488134 0.011163068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.351165909255 -609.351193974617 -0.000028065362 -609.351193374204 0.000000600413 -609.351194239813 -0.000000865609 -609.351194274239 -0.000000034426 -609.351194284679 -0.000000010440 -609.351194284783 -0.000000000104 -609.351194284865 -0.000000000082 -609.351194284869 -0.000000000005 -609.351194285 9 6.064235757065e+02 -2.915866135557e+03 9.532698112088e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.804078 -18.749476 -14.037963 -13.976080 -10.052029 -9.947833 -9.926742 -9.923418 -9.916080 -9.913377 -9.912179 -9.910059 -9.908893 -1.013180 -0.929186 -0.862698 -0.806317 -0.779446 -0.709405 -0.686691 -0.644141 -0.604501 -0.566418 -0.546723 -0.530713 -0.512162 -0.463034 -0.453096 -0.434130 -0.421287 -0.410039 -0.401970 -0.393130 -0.388841 -0.375772 -0.370185 -0.365712 -0.342159 -0.327236 -0.322870 -0.314071 -0.302463 -0.268228 -0.239558 -0.234000 -0.229855 -0.220028 -0.178070 -0.048676 -0.044681 -0.008283 0.036591 0.062094 0.072197 0.081573 0.091328 0.103943 0.112448 0.118678 0.121384 0.135161 0.138597 0.150751 0.156857 0.168354 0.173322 0.182579 0.192176 0.199342 0.217180 0.231956 0.244935 0.258437 0.268904 0.279570 0.291431 0.295609 0.304658 0.310287 0.318452 0.331668 0.341594 0.348947 0.359515 0.367639 0.377622 0.388261 0.395824 0.405971 0.409246 0.414053 0.422157 0.444998 0.447800 0.464680 0.478886 0.503915 0.508249 0.527156 0.548614 0.577201 0.596025 0.600927 0.616200 0.623274 0.634471 0.647946 0.660144 0.672984 0.696034 0.714840 0.754544 0.759621 0.792439 0.798893 0.835396 0.848846 0.898865 0.911896 0.927038 0.936447 0.946131 0.963144 0.972840 0.989212 1.017426 1.057929 1.066425 1.092748 1.106066 1.116725 1.157437 1.222615 1.235224 1.259423 1.287650 1.385083 1.407689 1.468998 1.583850 1.659119 22.294802 22.350622 22.537813 22.545863 22.613838 22.629789 22.666494 22.701438 22.783237 31.448146 31.456794 41.454908 41.525435 29.116893 29.117964 22.046047 22.050041 15.959939 15.957590 15.958691 15.955344 15.955332 15.955746 15.955032 15.955159 15.953631 2.439172 2.798811 2.035622 1.694294 1.592189 1.615501 1.628899 1.659864 1.537566 1.770054 1.441604 1.485078 1.651571 1.100242 1.227986 1.487813 1.458353 1.646498 1.451466 2.014632 1.332699 1.280946 1.334951 1.285071 2.307315 1.265037 1.117776 1.418554 1.371296 2.345653 1.630689 2.004746 1.506259 1.651294 1.684881 1.388938 1.485293 2.427364 1.628829 1.197833 1.342231 1.579040 1.230008 1.314666 1.532665 1.392393 1.352766 1.488993 1.393929 1.351546 1.435603 1.515153 1.373771 1.377755 1.328941 1.472490 0.962420 1.438677 1.182114 1.219419 1.501147 1.677565 1.767012 1.491635 1.526783 1.850939 1.842225 1.643350 1.706768 1.831663 1.956178 1.800126 1.831531 1.859353 2.136054 1.720541 1.904252 1.874500 2.119804 1.977939 1.880899 1.986762 1.942088 2.960756 2.410328 2.171512 2.471995 2.301781 2.066332 2.482199 3.192528 2.291645 2.233740 2.306304 2.348143 2.395370 2.190137 2.417559 2.286129 2.736505 2.571082 2.598647 2.754616 2.941407 2.909784 2.975672 2.955206 3.040597 3.003912 3.023312 2.695619 2.902367 2.741232 2.981514 2.938592 2.686614 2.612984 2.712690 2.677738 3.050229 2.764466 2.955190 2.841593 2.984072 3.281383 3.013645 4.843935 5.116335 57.409799 57.396687 57.412793 57.410965 57.400022 57.390808 57.386335 57.398681 57.383408 80.074943 80.073965 105.853904 105.845659 6.064235757065D+02 PT4990S 2017-07-29T00:03:28.000+02:00 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.435850 -0.277158 -0.325364 -0.491223 0.522434 0.438900 -0.546100 -0.616494 -0.419544 -0.597087 -0.401385 -0.227985 0.220496 0.274284 0.229578 0.255000 0.234910 0.226379 0.220154 0.241300 0.229730 0.327687 0.267739 0.259140 0.390460 0.00000 -9.94783 -9.92674 -9.92342 -9.91608 -9.91338 -9.91218 -9.91006 -9.90889 -1.01318 -0.92919 -0.86270 -0.80632 -0.77945 -0.70941 -0.68669 -0.64414 -0.60450 -0.56642 -0.54672 -0.53071 -0.51216 -0.46303 -0.45310 -0.43413 -0.42129 -0.41004 -0.40197 -0.39313 -0.38884 -0.37577 -0.37019 -0.36571 -0.34216 -0.32724 -0.32287 -0.31407 -0.30246 -0.26823 -0.23956 -0.23400 -0.22986 -0.22003 -0.17807 -0.04868 -0.04468 -0.00828 0.03659 0.06209 0.07220 0.08157 0.09133 0.10394 0.11245 0.11868 0.12138 0.13516 0.13860 0.15075 0.15686 0.16835 0.17332 0.18258 0.19218 0.19934 0.21718 0.23196 0.24494 0.25844 0.26890 0.27957 0.29143 0.29561 0.30466 0.31029 0.31845 0.33167 0.34159 0.34895 0.35951 0.36764 0.37762 0.38826 0.39582 0.40597 0.40925 0.41405 0.42216 0.44500 0.44780 0.46468 0.47889 0.50391 0.50825 0.52716 0.54861 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85944 0.95103 0.88557 1.15665 1.13286 1.16078 0.39141 0.36986 0.41809 1.13253 0.85921 0.97370 0.84989 1.16373 1.18622 1.03241 0.41852 0.43169 0.23959 1.15910 0.83129 0.82368 0.67554 1.08026 1.06399 0.98481 0.30745 0.25895 0.15837 1.15935 0.83116 0.84055 0.74401 1.02324 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C H H H H H H H H H H H H -0.458043 -0.287480 -0.343442 -0.538394 0.487243 0.450305 -0.509148 -0.532083 -0.453963 -0.563376 -0.404107 -0.212501 0.230956 0.246248 0.229804 0.265201 0.234303 0.223803 0.217262 0.234303 0.227088 0.330317 0.271746 0.267076 0.386881 0.00000 2.34714146e-01 -6.70245154e-01 -9.38364008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5966 -1.7036 -2.3851 2.9911 -77.2977 -74.4619 -81.7822 -6.9411 4.9427 0.3548 0.5495 3.3854 -3.9349 -6.9411 4.9427 0.3548 4.6680 -29.7633 -30.2686 -40.0309 -4.4649 -29.9390 20.9625 2.7934 -2.4052 9.3236 -2628.7917 -1086.0370 -274.5510 -165.8160 170.3386 -113.6784 70.9697 124.9725 23.1267 -640.1180 -596.1590 -231.8879 24.0795 51.6775 60.2988 0 -609.3511943 6.376E-9 9.007E-6 0.4085611,2.5169296,-2.9254907,-5.1605367,3.6748006,0.2637732 C01 [X(C9H12N2O2)] 0.2347141 -0.6702452 -0.938364 @ 0.000003891 0.000001442 0.000001577 0.000013296 -0.000001521 -0.000017091 0.000011138 0.000007684 0.000010001 -0.000007928 -0.000006774 0.000000246 0.000010743 -0.000024014 -0.000006547 -0.000020145 0.000017176 0.000004446 0.000006644 -0.000025873 0.000008114 -0.000014291 0.000008059 -0.000007614 -0.000010194 0.000011266 0.000010618 0.000004010 -0.000011394 -0.000007081 -0.000003441 -0.000001019 -0.000000187 0.000004294 0.000006625 0.000007077 -0.000018711 -0.000005545 0.000006875 0.000006430 0.000005505 -0.000012711 0.000007585 0.000002937 0.000005397 0.000004462 0.000006518 0.000015812 -0.000001088 0.000003280 0.000002773 0.000001070 -0.000003692 -0.000004774 0.000006279 0.000005279 0.000000757 -0.000000359 0.000000050 -0.000003867 -0.000001748 0.000002783 0.000003294 -0.000008433 0.000000144 0.000008817 -0.000007026 0.000006166 -0.000004103 0.000010761 -0.000002025 -0.000018501 0.000002760 -0.000003057 -0.000003329 168.10849999999994 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000104129 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-446.inp" -scrdir="/scratch/" chk=000104129-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 000104129 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000042 0.099408 0.034631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.838130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.8215501991 154 360 154 48 48 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 25 25 25 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 0 168.10849999999994 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352669 0.000000 2.278056 2.355846 0.000000 6.487146 6.772564 5.654449 0.000000 4.640108 4.086694 2.499726 4.596344 0.000000 6.001945 5.656822 4.395349 2.545038 2.470796 0.000000 4.726226 4.277895 3.037865 3.324894 1.416042 1.416696 0.000000 3.683665 2.926631 1.470962 5.725092 1.526345 3.867966 2.557041 0.000000 5.880016 5.381109 3.659779 5.154234 1.416605 2.843447 2.441601 2.552602 0.000000 6.575706 6.351039 5.391323 1.483834 3.873437 1.532744 2.562819 5.117731 4.375532 0.000000 6.998898 6.641009 5.134243 3.474524 2.834653 1.419490 2.438479 4.360595 2.448382 2.567255 0.000000 6.948503 6.528423 4.841105 4.697116 2.453758 2.459770 2.816292 3.852669 1.413581 3.866872 1.412352 0.000000 1.415403 1.258584 1.371057 6.210166 3.605265 5.230970 3.848340 2.489080 4.884586 5.985483 6.173150 6.032376 0.000000 4.065515 3.614333 2.824745 3.337019 2.173437 2.178618 1.098614 2.750698 3.434033 2.762658 3.435641 3.914839 3.267010 0.000000 4.263918 3.605279 2.121568 6.609521 2.167686 4.637510 3.460625 1.107573 2.624473 6.004362 4.850153 4.035488 3.163943 3.815005 0.000000 3.892166 2.425562 2.067789 6.141794 2.180753 4.244748 2.925838 1.105952 3.227477 5.375403 4.849583 4.446551 2.507081 2.903119 1.781826 0.000000 6.193333 5.668475 3.929857 6.215869 2.180533 3.940625 3.437503 2.755446 1.097180 5.472621 3.442113 2.180041 5.181716 4.341086 2.362470 3.438737 0.000000 6.376737 5.933887 5.393680 2.098474 4.137252 2.174550 2.752808 5.172021 4.877441 1.105737 3.389194 4.580171 5.751943 2.582329 6.158076 5.220482 5.955980 0.000000 7.668785 7.345950 6.389355 2.104157 4.623771 2.169653 3.437484 5.971298 4.869548 1.105792 2.676398 4.077150 7.030741 3.778402 6.787941 6.201515 5.946954 1.775045 0.000000 7.998894 7.683044 6.203901 3.595678 3.932178 2.180280 3.434239 5.457987 3.442112 2.768349 1.097564 2.178394 7.222831 4.344109 5.926582 5.922750 4.347333 3.691443 2.445402 0.000000 7.917221 7.507772 5.767297 5.535888 3.445410 3.451179 3.912133 4.728816 2.177962 4.743657 2.178067 1.095849 7.005756 5.010662 4.717033 5.330313 2.508315 5.520221 4.772488 2.507825 0.000000 2.367131 3.231691 1.020612 5.507777 2.821115 4.508897 3.305623 2.166425 3.795887 5.474455 5.167844 4.876343 2.058482 3.199011 2.591524 2.999016 4.056489 5.632232 6.478125 6.190859 5.752027 0.000000 5.628782 6.121581 5.062783 1.025859 4.462012 2.878368 3.215906 5.372155 5.236004 2.114828 3.991619 5.044487 5.498632 2.971000 6.299419 5.799989 6.254584 2.410735 2.987379 4.331894 5.968911 4.875078 0.000000 6.937574 7.392542 5.994568 1.025963 4.825029 2.825801 3.734577 6.041284 5.152476 2.113168 3.380327 4.544742 6.709327 3.965373 6.811810 6.600622 6.166382 2.986668 2.457086 3.348183 5.250802 5.707216 1.691886 0.000000 0.990997 2.410571 3.122471 7.082432 5.435515 6.709407 5.435160 4.428110 6.726754 7.165502 7.786370 7.795036 1.961530 4.654537 5.026586 4.435917 7.048836 6.837044 8.260146 8.776586 8.787164 3.342078 6.192520 7.617899 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,11,9,7,10,8,6,5,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3CC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s5;s4s6;s6;s9s11;s1s2s3;s7;s8;s8;s9;s10;s10;s11;s12;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1475842 0.4220618 0.3361929 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= 5253 NPrTT= 26874 LenC2= 4854 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.66D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.070248857771 -609.018557568018 0.051691289753 -609.242161314308 -0.223603746290 -609.197331084001 0.044830230307 -609.317690385106 -0.120359301105 -609.350763175412 -0.033072790306 -609.351005408653 -0.000242233241 -609.351121999755 -0.000116591102 -609.351124091811 -0.000002092056 -609.351160929483 -0.000036837672 -609.351160662990 0.000000266492 -609.351161115800 -0.000000452810 -609.351161137109 -0.000000021309 -609.351161148114 -0.000000011004 -609.351161150456 -0.000000002342 -609.351161150496 -0.000000000040 -609.351161150502 -0.000000000006 -609.351161151 17 6.064237857974e+02 -2.915866542849e+03 9.532700457019e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.26D+02 7.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 5.75D+01 2.44D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.02D-01 6.98D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.44D-04 1.63D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.78D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.66D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 7.14D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.140 -6.909 127.459 -7.104 5.925 78.240 241.621 -13.922 232.357 -22.473 20.106 145.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT895.700S 2017-07-29T00:07:30.000+02:00 -18.80408 -18.74947 -14.03796 -13.97608 -10.05203 -9.94783 -9.92674 -9.92341 -9.91607 -9.91337 -9.91217 -9.91005 -9.90888 -1.01318 -0.92919 -0.86270 -0.80632 -0.77943 -0.70940 -0.68669 -0.64414 -0.60450 -0.56642 -0.54672 -0.53071 -0.51216 -0.46302 -0.45309 -0.43413 -0.42129 -0.41004 -0.40197 -0.39313 -0.38884 -0.37577 -0.37019 -0.36571 -0.34216 -0.32723 -0.32287 -0.31407 -0.30246 -0.26823 -0.23955 -0.23400 -0.22985 -0.22003 -0.17807 -0.04867 -0.04468 -0.00828 0.03659 0.06210 0.07219 0.08157 0.09133 0.10395 0.11245 0.11868 0.12138 0.13516 0.13859 0.15074 0.15686 0.16836 0.17331 0.18258 0.19219 0.19935 0.21718 0.23196 0.24494 0.25842 0.26891 0.27957 0.29145 0.29560 0.30467 0.31031 0.31844 0.33168 0.34161 0.34895 0.35951 0.36766 0.37766 0.38826 0.39583 0.40600 0.40927 0.41405 0.42217 0.44500 0.44785 0.46471 0.47887 0.50392 0.50826 0.52715 0.54861 0.57721 0.59603 0.60093 0.61620 0.62330 0.63450 0.64794 0.66014 0.67299 0.69605 0.71487 0.75456 0.75962 0.79245 0.79891 0.83541 0.84884 0.89886 0.91189 0.92704 0.93645 0.94613 0.96314 0.97283 0.98922 1.01743 1.05795 1.06642 1.09275 1.10606 1.11673 1.15743 1.22261 1.23523 1.25941 1.28766 1.38509 1.40768 1.46900 1.58384 1.65911 22.29481 22.35062 22.53782 22.54587 22.61384 22.62979 22.66650 22.70145 22.78325 31.44814 31.45679 41.45491 41.52544 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.458038 -0.287470 -0.343327 -0.538373 0.487301 0.450179 -0.508958 -0.532212 -0.454034 -0.563333 -0.404080 -0.212538 0.230874 0.246231 0.229807 0.265210 0.234319 0.223799 0.217251 0.234287 0.227091 0.330307 0.271749 0.267071 0.386888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.071150 -0.287470 -0.013019 0.000446 0.487301 0.450179 -0.262727 -0.037195 -0.219715 -0.122283 -0.169794 0.014553 0.230874 0.00000 3.53121022e-01 -5.31476307e-01 -9.88655510e-01 1.44139882e+02 -6.90879128e+00 1.27458842e+02 -7.10394094e+00 5.92458755e+00 7.82399337e+01 -13.9987 -6.4358 -3.2382 -0.0012 -0.0008 -0.0006 7.5395 17.2412 32.7220 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 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 -12.5396 16.9179 32.6821 65.6286 123.7210 174.1171 196.6825 231.6069 269.0650 298.8309 324.1693 377.0972 434.4081 483.1804 493.4218 511.7819 558.4761 602.9367 609.1203 628.8390 663.0279 698.9070 704.8804 740.4222 810.9949 856.3305 878.3558 912.3079 914.9041 939.8518 983.2671 989.1550 1018.2080 1044.8314 1063.3913 1087.5484 1125.8193 1153.0935 1168.7727 1182.0655 1232.3451 1252.2601 1277.0742 1304.9395 1331.0888 1331.7889 1357.0608 1389.1689 1439.1025 1456.2569 1474.7972 1479.2385 1502.5540 1596.8717 1614.8639 1646.6748 1691.9938 2985.8891 2997.4428 3048.0654 3056.2766 3108.5071 3113.9420 3121.6842 3151.1686 3444.5810 3570.3277 3571.0850 3586.3081 2.4708 5.7893 4.9970 6.0621 4.2636 3.3033 4.6557 1.5983 2.9194 2.7874 3.2063 2.1726 2.9120 1.7330 1.6990 4.2974 2.8555 1.3488 5.0907 1.8476 3.0748 11.4752 2.5092 2.4825 1.6956 1.3586 2.8881 1.5253 1.5306 2.7988 1.3534 6.2228 2.6395 2.6249 3.7874 1.7388 1.2808 1.6584 1.9568 1.0841 1.2848 2.6970 1.6656 1.3210 1.2234 1.2580 1.6182 4.1885 2.2968 1.1532 1.5068 1.4773 1.9617 6.0560 6.0856 1.0852 7.6473 1.0629 1.0604 1.0989 1.1042 1.0906 1.0867 1.0916 1.0988 1.0448 1.0775 1.0972 1.0652 0.0002 0.0010 0.0031 0.0154 0.0385 0.0590 0.1061 0.0505 0.1245 0.1467 0.1985 0.1820 0.3238 0.2384 0.2437 0.6632 0.5247 0.2889 1.1128 0.4305 0.7964 3.3025 0.7345 0.8019 0.6571 0.5870 1.3128 0.7480 0.7549 1.4566 0.7709 3.5873 1.6123 1.6883 2.5233 1.2117 0.9565 1.2992 1.5750 0.8925 1.1496 2.4918 1.6004 1.3254 1.2771 1.3146 1.7558 4.7623 2.8026 1.4409 1.9309 1.9045 2.6094 9.0986 9.3504 1.7336 12.8990 5.5831 5.6132 6.0155 6.0771 6.2091 6.2086 6.2672 6.4285 7.3038 8.0923 8.2442 8.0717 1.5334 1.5478 0.8443 3.6756 0.4656 5.9674 7.9082 25.3113 12.6772 10.3476 2.7907 10.4203 3.2771 143.0534 103.5683 51.5405 47.2572 157.2158 11.5795 16.3177 197.2392 47.3974 25.1312 31.6854 37.5554 1.6185 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