Gaussian 09 GINC-KIMIK2123 CBGUSER 000069149 EM64L-G09RevD.01 3-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 200.1518999999999 0 1 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10868.inp" -scrdir="/scratch/" chk=000069149.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 000069149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 6 11 25 26 12 27 28 6 7 9 6 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 23 24 1.24 1.4104 1.0113 1.0112 1.4103 1.0113 1.0113 1.4543 1.3947 1.3949 1.4942 1.3752 1.3753 1.3949 1.0857 1.3949 1.0856 1.395 1.0867 1.395 1.0856 1.3949 1.3949 1.3949 1.395 1.0871 1.0871 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 12 12 27 6 6 7 6 6 8 1 1 4 4 4 13 5 5 14 4 4 15 5 5 16 2 2 13 3 3 14 7 7 11 8 8 12 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 9 9 8 10 10 4 5 5 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 11 21 21 12 22 22 11 23 23 12 24 24 120.0349 120.0349 119.9301 120.0397 120.0327 119.9275 119.9982 119.9945 120.0072 118.5519 118.5578 122.8903 120.276 117.3104 122.4136 119.9971 122.4477 117.5552 118.5522 121.6638 119.7841 119.9977 121.4561 118.5462 118.5575 121.6611 119.7814 120.0025 119.9994 119.9981 120.0077 120.0051 119.9872 120.0048 119.3289 120.6663 120.0118 119.2918 120.6964 119.995 119.3201 120.6849 120.0011 119.3014 120.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 13 15 14 16 14 16 1 5 1 5 13 17 13 17 15 19 15 19 1 4 1 4 14 18 14 18 16 20 16 20 11 21 11 21 12 22 12 22 11 23 11 23 12 24 12 24 7 21 7 21 9 23 9 23 8 22 8 22 10 24 10 24 179.9483 -0.0562 0.0456 -179.9589 -179.9556 0.0279 -0.0272 179.9563 179.9828 -0.0051 0.02 -179.9679 -179.9533 0.027 0.0095 179.9898 179.9676 -0.0228 0.0047 -179.9856 -89.988 90.0002 90.0522 -89.9595 -179.9627 0.0435 -0.0048 -179.9986 179.969 -0.0437 0.0111 179.9983 -0.019 179.9901 179.9997 0.0088 -0.0095 -179.9965 179.9844 -0.0026 -0.0095 179.9959 179.9811 -0.0135 -0.0031 -179.993 -179.9906 0.0195 -179.9903 0.0005 0.0142 -179.995 -179.9955 -0.0009 0.0 179.9945 -179.9993 -0.0125 0.0172 -179.996 -179.9943 -0.0046 -0.0108 179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6500 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.19D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.01110 0.01371 0.01477 0.01554 0.01554 0.01556 0.01902 0.01914 0.01973 0.01977 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02209 0.02299 0.02300 0.02397 0.13210 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16061 0.21965 0.22000 0.22537 0.22975 0.23126 0.24186 0.24928 0.24970 0.25000 0.25008 0.25079 0.25624 0.32389 0.35145 0.35157 0.35158 0.35175 0.35197 0.35286 0.35321 0.35331 0.38044 0.41600 0.42306 0.42430 0.42742 0.43662 0.43960 0.45101 0.45752 0.45754 0.45767 0.45790 0.46470 0.46473 0.46478 0.46574 0.47659 0.49587 0.50954 0.86711 RFO step: Lambda=-1.01578065D-06. 1 2 3 0.00244173 0.00000395 0.00000000 0.00000384 0.00000187 0.00000187 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 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 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 2.40625 2.62667 1.92022 1.92029 2.64076 1.91878 1.91878 2.81263 2.69093 2.69454 2.86677 2.67858 2.67859 2.65215 2.07005 2.66210 2.07174 2.64443 2.07020 2.66210 2.07175 2.69838 2.70403 2.69360 2.69360 2.07303 2.07335 2.07343 2.07336 2.10946 2.10996 2.06376 2.10875 2.10875 2.06502 2.13669 2.08406 2.06243 2.10893 2.10896 2.06429 2.11970 2.09734 2.06615 2.11457 2.07997 2.08865 2.11489 2.08656 2.08172 2.11702 2.05591 2.11026 2.11489 2.08657 2.08171 2.10670 2.10381 2.07268 2.10830 2.10829 2.06659 2.10041 2.09681 2.08596 2.10285 2.09123 2.08908 2.09926 2.09821 2.08572 2.10285 2.09123 2.08908 3.14142 -0.00020 0.00017 -3.14145 3.12224 -0.02060 0.02057 -3.12227 3.14117 -0.00004 -0.00041 3.14157 -3.14157 -0.00004 0.00001 3.14154 3.14158 -0.00002 0.00000 3.14159 -1.54366 1.59756 1.54897 -1.59300 3.09567 -0.03937 0.00182 -3.13322 -3.09559 0.03940 -0.00174 3.13325 -0.00001 3.14157 -3.14154 0.00004 -0.00297 -3.13783 3.13209 -0.00277 -0.00001 -3.14159 3.14159 0.00001 0.00281 3.13772 -3.13219 0.00271 3.14156 -0.00001 0.00000 -3.14158 -3.14156 0.00002 0.00001 3.14159 -3.13891 -0.00404 0.00390 3.13877 3.13898 0.00407 -0.00382 -3.13873 -0.00019 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00033 -0.00015 0.00011 -0.00027 -0.00011 -0.00011 -0.00005 0.00001 -0.00005 -0.00004 -0.00017 -0.00001 -0.00004 -0.00004 -0.00016 -0.00003 -0.00010 -0.00010 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00007 -0.00007 -0.00001 0.00008 -0.00003 -0.00001 0.00004 -0.00009 -0.00007 0.00016 -0.00006 0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00002 0.00009 -0.00003 0.00002 0.00001 -0.00002 -0.00008 0.00010 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00009 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 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 0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 -0.00003 -0.00016 0.00001 0.00002 -0.00020 0.00001 0.00001 -0.00010 0.00001 0.00015 -0.00033 0.00005 0.00005 -0.00017 0.00000 -0.00021 0.00004 -0.00021 0.00001 -0.00021 0.00004 0.00003 0.00011 0.00005 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00015 0.00018 -0.00034 0.00013 0.00013 -0.00029 0.00024 -0.00012 -0.00012 0.00014 0.00014 -0.00028 0.00004 -0.00003 -0.00001 0.00005 -0.00028 0.00023 0.00016 -0.00018 0.00002 0.00008 -0.00043 0.00035 0.00016 -0.00018 0.00002 0.00004 0.00007 -0.00011 0.00011 0.00011 -0.00021 0.00009 0.00014 -0.00023 0.00009 0.00000 -0.00009 0.00002 0.00022 -0.00024 0.00009 0.00000 -0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00042 -0.00059 0.00059 0.00042 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00014 0.00004 0.00001 0.00010 -0.00019 0.00021 -0.00008 -0.00009 0.00019 -0.00021 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00016 -0.00020 0.00013 0.00009 0.00000 0.00000 0.00000 0.00000 0.00015 0.00019 -0.00013 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00010 0.00014 0.00007 0.00003 -0.00010 -0.00013 -0.00018 0.00012 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00082 -0.00030 0.00023 -0.00065 -0.00021 -0.00020 -0.00003 0.00003 0.00001 -0.00012 -0.00028 -0.00002 0.00002 -0.00012 -0.00034 -0.00009 -0.00020 -0.00021 -0.00005 -0.00001 -0.00005 -0.00001 0.00020 0.00013 -0.00033 0.00009 0.00009 -0.00043 -0.00041 -0.00002 0.00044 -0.00014 -0.00007 0.00026 -0.00037 -0.00023 0.00060 -0.00027 0.00047 -0.00020 -0.00020 0.00016 0.00003 -0.00028 -0.00008 0.00036 -0.00019 0.00017 0.00001 -0.00010 -0.00034 0.00044 -0.00001 0.00000 0.00001 -0.00013 0.00022 -0.00009 0.00007 -0.00007 0.00000 -0.00019 0.00042 -0.00023 0.00005 -0.00006 0.00000 0.00011 0.00009 -0.00007 -0.00009 -0.00389 -0.00383 0.00383 0.00388 0.00036 -0.00075 0.00040 -0.00070 0.00004 0.00001 0.00000 -0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00139 0.00248 0.00279 0.00388 -0.00045 0.00101 -0.00181 -0.00035 0.00053 -0.00097 0.00188 0.00039 0.00000 -0.00002 0.00003 0.00002 0.00094 0.00107 -0.00051 -0.00038 0.00005 0.00002 0.00001 -0.00002 -0.00109 -0.00118 0.00040 0.00032 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 -0.00017 -0.00010 -0.00023 0.00012 0.00020 0.00018 0.00026 -0.00021 -0.00004 0.00005 0.00002 -0.00019 0.00005 0.00005 -0.00092 -0.00029 0.00038 -0.00098 -0.00016 -0.00015 -0.00021 0.00003 -0.00020 -0.00009 -0.00049 0.00000 -0.00019 -0.00008 -0.00031 0.00003 -0.00015 -0.00016 -0.00004 -0.00003 -0.00005 -0.00003 0.00035 0.00031 -0.00066 0.00021 0.00021 -0.00074 -0.00017 -0.00014 0.00031 -0.00001 0.00007 -0.00001 -0.00034 -0.00026 0.00059 -0.00023 0.00020 0.00003 -0.00005 -0.00002 0.00005 -0.00020 -0.00051 0.00071 -0.00004 -0.00001 0.00003 -0.00005 -0.00027 0.00033 0.00010 0.00010 -0.00020 -0.00004 0.00036 -0.00032 0.00016 -0.00007 -0.00009 -0.00017 0.00064 -0.00047 0.00014 -0.00006 -0.00008 0.00013 0.00011 -0.00008 -0.00010 -0.00431 -0.00442 0.00441 0.00430 0.00034 -0.00074 0.00038 -0.00070 0.00004 0.00000 0.00000 -0.00004 -0.00006 -0.00003 -0.00002 0.00001 0.00155 0.00262 0.00283 0.00389 -0.00035 0.00082 -0.00160 -0.00043 0.00043 -0.00078 0.00168 0.00046 0.00000 -0.00002 0.00004 0.00002 0.00078 0.00087 -0.00039 -0.00030 0.00004 0.00002 0.00001 -0.00002 -0.00094 -0.00098 0.00027 0.00022 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00011 -0.00020 0.00000 -0.00009 0.00019 0.00024 0.00008 0.00013 2.40604 2.62663 1.92028 1.92031 2.64057 1.91883 1.91883 2.81171 2.69064 2.69492 2.86579 2.67842 2.67843 2.65194 2.07008 2.66190 2.07165 2.64394 2.07020 2.66191 2.07166 2.69807 2.70406 2.69345 2.69344 2.07299 2.07333 2.07338 2.07333 2.10981 2.11027 2.06310 2.10896 2.10896 2.06428 2.13652 2.08391 2.06275 2.10893 2.10903 2.06427 2.11936 2.09708 2.06674 2.11434 2.08016 2.08868 2.11484 2.08655 2.08177 2.11682 2.05540 2.11097 2.11485 2.08656 2.08174 2.10665 2.10353 2.07300 2.10840 2.10840 2.06639 2.10037 2.09717 2.08564 2.10301 2.09116 2.08899 2.09909 2.09884 2.08525 2.10299 2.09118 2.08900 3.14155 -0.00009 0.00009 -3.14155 3.11794 -0.02502 0.02498 -3.11797 3.14151 -0.00078 -0.00003 3.14087 -3.14153 -0.00004 0.00001 3.14150 3.14152 -0.00005 -0.00002 -3.14159 -1.54210 1.60018 1.55179 -1.58911 3.09531 -0.03855 0.00022 -3.13365 -3.09516 0.03862 -0.00007 3.13371 -0.00001 3.14155 -3.14150 0.00006 -0.00219 -3.13696 3.13170 -0.00307 0.00003 -3.14157 -3.14159 0.00000 0.00187 3.13673 -3.13193 0.00293 3.14157 0.00001 0.00002 -3.14154 -3.14158 0.00002 -0.00003 3.14157 -3.13902 -0.00424 0.00390 3.13868 3.13918 0.00431 -0.00374 -3.13861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000060 0.009656 0.002442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564274e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 6 11 25 26 12 27 28 6 7 9 6 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 23 24 1.2733 1.39 1.0161 1.0162 1.3974 1.0154 1.0154 1.4884 1.424 1.4259 1.517 1.4174 1.4174 1.4035 1.0954 1.4087 1.0963 1.3994 1.0955 1.4087 1.0963 1.4279 1.4309 1.4254 1.4254 1.097 1.0972 1.0972 1.0972 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 25 12 12 27 6 6 7 6 6 8 1 1 4 4 4 13 5 5 14 4 4 15 5 5 16 2 2 13 3 3 14 7 7 11 8 8 12 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 9 9 8 10 10 4 5 5 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 11 21 21 12 22 22 11 23 23 12 24 24 120.8633 120.892 118.2447 120.8225 120.8225 118.3167 122.4236 119.4076 118.1688 120.8329 120.8346 118.2749 121.4497 120.1686 118.3818 121.1557 119.1733 119.671 121.1742 119.5512 119.2736 121.2962 117.7948 120.9089 121.1743 119.5516 119.273 120.7051 120.5394 118.7555 120.7965 120.7964 118.407 120.3449 120.1383 119.5168 120.4846 119.8187 119.6955 120.2789 120.2184 119.5027 120.4845 119.8189 119.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 25 25 26 26 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 2 2 15 15 2 2 13 13 3 3 16 16 3 3 14 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 13 15 14 16 14 16 1 5 1 5 13 17 13 17 15 19 15 19 1 4 1 4 14 18 14 18 16 20 16 20 11 21 11 21 12 22 12 22 11 23 11 23 12 24 12 24 7 21 7 21 9 23 9 23 8 22 8 22 10 24 10 179.9903 -0.0113 0.01 -179.9916 178.8913 -1.1801 1.1785 -178.8929 179.9757 -0.0024 -0.0233 179.9986 -179.9987 -0.0022 0.0003 179.9968 179.9993 -0.0013 0.0002 -180.0003 -88.445 91.5334 88.7492 -91.2725 177.3686 -2.2559 0.1042 -179.5203 -177.3642 2.2576 -0.0998 179.5219 -0.0004 179.9986 -179.9969 0.0021 -0.17 -179.7843 179.4555 -0.1588 -0.0007 -179.9999 -180.0001 0.0007 0.1613 179.7779 -179.4615 0.1551 179.9984 -0.0006 0.0 -179.999 -179.9979 0.0014 0.0005 179.9998 -179.8463 -0.2315 0.2234 179.8383 179.8506 0.2335 -0.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 200.1518999999999 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370211 0.000000 6.320488 9.909635 0.000000 2.338981 4.200141 6.549599 0.000000 2.338945 6.577473 4.160152 2.584036 0.000000 1.240015 5.654400 5.654399 1.454259 1.494247 0.000000 3.592078 3.705269 6.289741 1.394700 2.953015 2.467429 0.000000 3.173873 7.148247 3.705227 3.399625 1.375202 2.467436 3.570879 0.000000 2.780166 3.705242 7.914063 1.394922 3.849194 2.467574 2.415972 4.639715 0.000000 3.174471 7.148580 3.705222 3.399445 1.375265 2.467565 3.570455 2.415900 4.639992 0.000000 4.985512 1.410400 8.700345 2.789741 5.200306 4.244000 2.416100 5.821131 2.416048 5.821368 0.000000 4.937876 8.700568 1.410261 5.171171 2.749891 4.244138 5.022783 2.416172 6.522665 2.416148 7.438105 0.000000 4.753437 2.429512 7.480624 2.415825 4.347754 3.746506 1.394895 4.890237 2.789700 4.890230 1.394909 6.286503 0.000000 4.428396 8.215478 2.429422 4.656015 2.381325 3.746528 4.590018 1.394919 5.961225 2.789619 6.940823 1.394870 5.857957 0.000000 4.174019 2.429466 8.890064 2.416100 5.000019 3.746730 2.789868 5.717715 1.394982 5.718072 1.394900 7.539140 2.416022 6.984692 0.000000 4.428875 8.215905 2.429459 4.656001 2.381482 3.746706 4.589837 2.789783 5.961541 1.394961 6.941156 1.394951 5.858101 2.415900 6.985097 0.000000 3.959754 4.555442 5.354350 2.179210 2.613460 2.726016 1.085746 3.072416 3.415699 3.071570 3.382881 4.169901 2.127395 3.839076 3.874901 3.838570 0.000000 3.254581 6.997501 4.578357 3.442797 2.153428 2.687503 3.707393 1.085649 4.507530 3.401187 5.706868 3.398481 4.909312 2.151495 5.538677 3.875426 3.406016 0.000000 2.507579 4.566689 8.357883 2.170018 4.200622 2.709518 3.410350 5.004886 1.086746 5.005402 3.390873 6.948216 3.876195 6.366414 2.139129 6.366897 4.333204 4.823814 0.000000 3.255545 6.998054 4.578387 3.442410 2.153455 2.687641 3.706613 3.401156 4.507964 1.085646 5.707242 3.398475 4.909251 3.875259 5.539266 2.151501 3.404622 4.300400 4.824691 0.000000 5.704281 2.670011 7.575202 3.396395 4.961151 4.613497 2.147777 5.380277 3.876720 5.380209 2.162014 6.511308 1.087073 6.157217 3.405614 6.157319 2.429683 5.448879 4.963259 5.448724 0.000000 5.240208 8.829419 2.670506 5.454561 3.365376 4.613126 5.334314 2.147384 6.714992 3.876613 7.605051 2.162280 6.518889 1.087053 7.689935 3.405717 4.579855 2.466053 7.116657 4.962258 6.748616 0.000000 4.827551 2.670247 9.927535 3.396584 5.957464 4.613600 3.876851 6.679015 2.147733 6.679519 2.162174 8.561526 3.405706 7.983184 1.087039 7.983709 4.961940 6.436012 2.446622 6.436873 4.311562 8.673761 0.000000 5.240965 8.829960 2.670536 5.454453 3.365541 4.613359 5.333886 3.876737 6.715424 2.147491 7.605445 2.162332 6.518945 3.405674 7.690489 1.087013 4.578917 4.962386 7.117400 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85919 0.97324 0.85334 1.35700 1.07567 0.95565 0.44695 0.20146 0.35227 1.15904 0.83140 0.81170 0.75879 0.95514 0.97396 1.22131 0.20242 0.20812 0.57253 1.15902 0.83143 0.80866 0.75783 1.00488 1.17347 0.97779 0.28363 0.50504 0.20714 1.17425 0.81386 0.75439 0.39104 0.91792 0.92464 0.81921 -0.10684 -0.27573 0.24657 1.17421 0.81384 0.75331 0.37031 0.89735 0.84015 0.93228 -0.05285 0.14357 -0.22627 1.17451 0.81360 0.78916 0.38117 0.95421 0.87574 0.68455 0.09152 0.09175 0.20903 1.17437 0.81390 0.75610 0.55877 0.95061 0.93889 0.73356 0.12524 0.07588 0.21920 1.17433 0.81398 0.75209 0.52714 0.89560 0.80093 0.94581 0.09998 0.20769 0.16993 1.17437 0.81397 0.75524 0.54342 0.92302 0.97024 0.72744 0.05131 0.20154 0.20905 1.17433 0.81398 0.75209 0.52716 0.89559 0.80091 0.94580 0.09995 0.20772 0.16997 1.17444 0.81401 0.77363 0.29429 0.86384 0.93365 0.77041 -0.10676 -0.21359 0.17572 1.17441 0.81407 0.76982 0.28815 0.81940 0.79686 0.96117 -0.02113 0.12480 -0.23627 1.17427 0.81410 0.74437 0.52138 0.91463 0.93269 0.81383 0.06779 0.18490 0.27016 1.17427 0.81411 0.74477 0.51985 0.90291 0.83729 0.91763 0.17021 0.24151 0.10376 1.17427 0.81408 0.74399 0.54229 0.94180 0.90791 0.80874 0.19610 0.03178 0.26548 1.17427 0.81411 0.74477 0.51989 0.90289 0.83727 0.91761 0.17024 0.24154 0.10378 0.51790 0.22204 0.51984 0.22872 0.51424 0.20655 0.51984 0.22873 0.51939 0.25421 0.51990 0.25548 0.51926 0.25237 0.51991 0.25544 0.49722 0.19548 0.49736 0.19588 0.49819 0.20179 0.49820 0.20179 1.4925 5.5891 0.0019 5.7849 -49.5089 -96.5008 -89.2685 -3.4467 0.0100 0.0050 28.9171 -18.0748 -10.8424 -3.4467 0.0100 0.0050 50.4240 37.0718 -0.0001 32.1750 78.4515 0.0428 -37.1943 -4.8645 0.0139 0.0249 -3333.1389 -856.7332 -324.3776 -118.3262 0.3078 77.6826 0.0018 0.0378 -0.0049 -785.6067 -857.1464 -203.5315 0.1287 0.0302 -32.0504 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 0 200.1518999999999 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475742 0.000000 6.482850 10.039164 0.000000 2.411283 4.251575 6.651718 0.000000 2.421627 6.620476 4.263038 2.581323 0.000000 1.273333 5.739540 5.779126 1.488379 1.517030 0.000000 3.706838 3.727462 6.399705 1.423980 2.975952 2.552597 0.000000 3.306767 7.244398 3.739407 3.462639 1.417445 2.552401 3.640680 0.000000 2.857135 3.724036 8.052466 1.425891 3.886655 2.516463 2.444976 4.744041 0.000000 3.308940 7.240634 3.739405 3.460566 1.417446 2.552423 3.636843 2.433472 4.742494 0.000000 5.113885 1.389974 8.849241 2.861602 5.262924 4.349626 2.456328 5.938064 2.454586 5.934567 0.000000 5.115750 8.837489 1.397429 5.283843 2.865609 4.381818 5.140471 2.460403 6.673217 2.460401 7.596523 0.000000 4.873589 2.449066 7.590674 2.462788 4.379170 3.837980 1.403459 4.966242 2.823758 4.962086 1.427923 6.403556 0.000000 4.575628 8.326240 2.454427 4.738104 2.461888 3.851917 4.679426 1.408725 6.081289 2.818436 7.072108 1.425393 5.949464 0.000000 4.256288 2.449656 9.033774 2.462607 5.043897 3.811454 2.825661 5.826179 1.399373 5.823780 1.430913 7.693370 2.460156 7.109195 0.000000 4.577187 8.322999 2.454425 4.736605 2.461892 3.851932 4.676473 2.818440 6.080094 1.408725 7.069202 1.425393 5.946031 2.448801 7.107248 0.000000 4.038723 4.611744 5.428656 2.179081 2.588881 2.772246 1.095423 3.083622 3.438315 3.079139 3.447275 4.242340 2.166036 3.881662 3.921079 3.878141 0.000000 3.370566 7.098642 4.618738 3.505071 2.178049 2.758193 3.777823 1.096318 4.610645 3.429814 5.826792 3.448251 4.990003 2.167208 5.648356 3.914721 3.422213 0.000000 2.502924 4.621116 8.455658 2.165665 4.195107 2.687583 3.428518 5.069881 1.095505 5.069464 3.454711 7.058685 3.918989 6.446700 2.175620 6.446374 4.330712 4.889521 0.000000 3.374386 7.091776 4.618734 3.501416 2.178058 2.758239 3.771212 3.429820 4.607805 1.096321 5.820423 3.448248 4.982607 3.914721 5.643936 2.167205 3.414992 4.340189 4.888757 0.000000 5.841264 2.688915 7.690738 3.455210 5.007704 4.722807 2.172356 5.461050 3.920756 5.456332 2.187663 6.630649 1.096999 6.253554 3.455201 6.249477 2.496507 5.534812 5.015977 5.526488 0.000000 5.390082 8.952579 2.695764 5.547497 3.451274 4.724975 5.435224 2.173805 6.844541 3.915574 7.747222 2.187469 6.622568 1.097172 7.825303 3.446288 4.639955 2.490385 7.207092 5.011861 6.857562 0.000000 4.912981 2.688473 10.085267 3.455765 6.016455 4.685616 3.922873 6.804074 2.169715 6.802018 2.190376 8.730847 3.454824 8.122837 1.097214 8.121132 5.018292 6.562586 2.514346 6.558780 4.362922 8.823814 0.000000 5.392430 8.947231 2.695761 5.545226 3.451278 4.724996 5.430713 3.915578 6.842657 2.173807 7.742515 2.187468 6.617096 3.446288 7.822165 1.097172 4.634730 5.011861 7.206575 2.490380 6.850967 4.358507 8.821029 0.000000 6.899494 1.016138 10.929912 4.851122 7.338131 6.314832 4.552502 7.998528 4.053164 7.995061 2.100873 9.692288 3.373645 9.147865 2.662805 9.144863 5.506854 7.796550 4.782292 7.790193 3.702276 9.777723 2.467396 9.772741 0.000000 7.185068 1.016174 10.123679 4.853069 7.030926 6.328103 4.059106 7.577898 4.550664 7.573621 2.101192 9.004535 2.664675 8.542656 3.375182 8.538900 4.771647 7.473125 5.515545 7.465370 2.470581 9.127742 3.702042 9.121506 1.744263 0.000000 7.046428 10.542102 1.015373 7.219331 4.862111 6.359235 6.942694 4.562313 8.613799 4.070841 9.372773 2.106617 8.103987 3.376899 9.580531 2.670912 5.964725 5.512659 9.018333 4.777230 8.167080 3.707942 10.631514 2.479805 11.439831 10.601547 0.000000 7.045713 10.543916 1.015373 7.220030 4.862112 6.359231 6.944104 4.070844 8.614399 4.562312 9.374327 2.106618 8.105772 2.670916 9.581556 3.376899 5.966347 4.777237 9.018500 5.512658 8.169290 2.479811 10.632439 3.707940 11.441532 10.603691 1.743574 0.000000 1.2474832 0.2467904 0.2227603 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6454 LenP2D= 21665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.66D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.119128910058 -686.218898468827 -0.099769558770 -686.300341467662 -0.081442998834 -683.585243663079 2.715097804583 -686.119139632016 -2.533895968937 -686.390788834738 -0.271649202722 -686.404219007601 -0.013430172863 -686.406846149896 -0.002627142295 -686.407484641734 -0.000638491839 -686.407500250608 -0.000015608873 -686.407501930390 -0.000001679782 -686.407579193640 -0.000077263250 -686.407579625914 -0.000000432274 -686.407579467769 0.000000158145 -686.407579698103 -0.000000230333 -686.407579708825 -0.000000010722 -686.407579708999 -0.000000000173 -686.407579709075 -0.000000000076 -686.407579709055 0.000000000019 -686.407579709 19 6.839429670642e+02 -3.559365169473e+03 1.209221559094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.87208346e-01 2.19891474e+00 7.29932501e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001113900 -0.053473094 -0.000023455 -0.014886769 -0.008887012 0.000009697 0.009831540 -0.004530681 -0.000004107 -0.016999863 0.003248678 -0.000008578 0.045008281 -0.009839374 0.000061506 -0.008530562 0.010737971 0.000025714 0.007549215 0.020256003 -0.000022945 -0.015111930 0.008242865 -0.018029338 0.021936015 -0.005928935 -0.000006072 -0.015120321 0.008244125 0.018003583 0.037478933 0.024002733 -0.000011752 -0.033408062 0.017146752 0.000060124 -0.015999781 0.011768213 0.000030793 0.002376418 -0.001945357 -0.019712032 -0.001200327 -0.022521253 0.000001684 0.002420848 -0.001935075 0.019599512 -0.007765462 -0.001368764 0.000005720 0.003954283 -0.001845164 -0.004482279 -0.005681132 -0.004966372 0.000007149 0.003958589 -0.001843614 0.004487539 0.001731360 0.006472778 -0.000000063 -0.004547549 0.002124960 -0.004890228 0.006379171 -0.001987875 -0.000004167 -0.004556734 0.002117252 0.004913408 0.004279401 -0.000011833 -0.000004896 0.002133988 0.003820618 -0.000001594 -0.003166916 0.001448022 0.001540128 -0.003176532 0.001453433 -0.001545050 0.053473094 0.012748551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.423420286735 -686.423447712012 -0.000027425277 -686.423439095731 0.000008616281 -686.423449952322 -0.000010856591 -686.423450494936 -0.000000542614 -686.423450519026 -0.000000024089 -686.423450526060 -0.000000007034 -686.423450527327 -0.000000001268 -686.423450527386 -0.000000000058 -686.423450527386 0.000000000000 -686.423450527 10 6.829187206666e+02 -3.525381781811e+03 1.192857554446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85914 0.97712 0.86577 1.34854 1.05100 0.95949 0.45059 0.21400 0.36033 1.15903 0.83140 0.81263 0.75662 0.96144 0.97693 1.21540 0.19782 0.21331 0.55977 1.15902 0.83143 0.80943 0.75619 1.00445 1.17362 0.97879 0.27156 0.49948 0.21484 1.17434 0.81394 0.75025 0.44240 0.89996 0.90638 0.80978 -0.09568 -0.26034 0.25623 1.17430 0.81393 0.74769 0.43583 0.88056 0.83049 0.90862 -0.04110 0.14873 -0.19242 1.17460 0.81370 0.78481 0.41870 0.93439 0.86161 0.67522 0.09321 0.08115 0.21696 1.17442 0.81394 0.75626 0.57109 0.94623 0.92544 0.72723 0.11056 0.06783 0.22226 1.17440 0.81403 0.75302 0.54372 0.88289 0.79142 0.93184 0.09178 0.20989 0.16060 1.17442 0.81399 0.75586 0.55504 0.91444 0.96412 0.72022 0.04310 0.18961 0.21412 1.17440 0.81403 0.75301 0.54366 0.88301 0.79137 0.93180 0.09199 0.20981 0.16047 1.17447 0.81408 0.77232 0.31934 0.86127 0.92387 0.75983 -0.10236 -0.20204 0.18070 1.17445 0.81412 0.76864 0.31753 0.81532 0.78743 0.95037 -0.01668 0.12797 -0.22339 1.17431 0.81414 0.74353 0.53479 0.89962 0.92316 0.81458 0.07022 0.17227 0.27769 1.17432 0.81416 0.74375 0.53328 0.89310 0.83541 0.90420 0.16902 0.24718 0.09538 1.17432 0.81413 0.74326 0.55156 0.93516 0.89054 0.80923 0.18864 0.03620 0.27233 1.17432 0.81416 0.74374 0.53328 0.89307 0.83543 0.90421 0.16876 0.24734 0.09553 0.51312 0.23300 0.51566 0.24568 0.51031 0.21655 0.51566 0.24567 0.51484 0.26640 0.51527 0.26916 0.51477 0.26529 0.51527 0.26915 0.49453 0.19384 0.49461 0.19447 0.49592 0.20053 0.49592 0.20052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.218523 -0.684353 -0.698811 0.302756 0.293371 -0.054345 -0.315267 -0.353601 -0.344914 -0.353570 0.498514 0.484232 -0.424323 -0.409795 -0.415372 -0.409845 0.253885 0.238661 0.273138 0.238665 0.218759 0.215573 0.219943 0.215576 0.311624 0.310919 0.303550 0.303555 0.00000 5.88604421e-01 2.35766387e+00 1.96871259e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4961 5.9926 0.0050 6.1765 -43.7235 -97.4259 -90.0600 -2.7179 0.0180 0.0152 33.3463 -20.3561 -12.9902 -2.7179 0.0180 0.0152 47.6001 42.8829 0.0426 33.7686 92.1598 0.0289 -38.3992 -4.0063 0.0883 -0.0130 -3223.3875 -909.6672 -332.7123 -102.2241 0.3016 92.7158 -0.4446 -0.3677 -0.3650 -803.1359 -885.5859 -212.6192 0.2181 -0.1479 -30.2580 0 -686.4234505 7.639E-9 8.568E-5 24.7921649,-15.1342561,-9.6579088,-2.0207019,0.0133693,0.0112706 C01 [X(C13H12N2O1)] 0.5886044 2.3576639 0.0019687 @ 0.000006418 0.000187374 -0.000011486 -0.000056959 -0.000049435 0.000004794 0.000218458 0.000122070 -0.000000281 -0.000184848 -0.000019005 0.000028066 -0.000052258 -0.000255505 0.000015156 0.000031895 0.000295296 -0.000032186 -0.000075238 -0.000157662 -0.000000126 0.000111901 0.000051584 0.000005331 0.000280870 -0.000030299 0.000003949 0.000128415 0.000088112 -0.000011627 -0.000263111 0.000017146 0.000000297 0.000011556 -0.000059658 0.000001423 0.000077696 -0.000046596 -0.000001006 -0.000005891 -0.000025763 0.000115593 -0.000101001 -0.000112826 -0.000003066 -0.000012716 -0.000025775 -0.000112226 0.000014610 0.000035939 -0.000001072 -0.000028739 -0.000002934 0.000033569 -0.000052496 0.000008825 0.000000069 -0.000028222 0.000000279 -0.000030628 0.000033794 -0.000019273 -0.000000705 0.000003157 -0.000013508 0.000008470 0.000011193 0.000064543 -0.000000240 0.000001696 -0.000015690 -0.000008609 0.000043082 0.000041620 -0.000001942 0.000052961 0.000002584 -0.000001597 -0.000083175 -0.000040771 -0.000015856 -0.000083045 -0.000040671 0.000015936 200.1518999999999 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000069149 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5565.inp" -scrdir="/scratch/" chk=000069149-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 000069149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000300 0.000086 0.013380 0.003244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.187404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.1820537401 184 432 184 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475742 0.000000 6.482849 10.039163 0.000000 2.411284 4.251575 6.651717 0.000000 2.421627 6.620476 4.263038 2.581322 0.000000 1.273333 5.739539 5.779126 1.488379 1.517030 0.000000 3.706837 3.727462 6.399704 1.423980 2.975951 2.552597 0.000000 3.306767 7.244398 3.739406 3.462639 1.417445 2.552402 3.640680 0.000000 2.857135 3.724036 8.052465 1.425891 3.886654 2.516462 2.444977 4.744042 0.000000 3.308940 7.240634 3.739405 3.460566 1.417446 2.552423 3.636843 2.433472 4.742494 0.000000 5.113886 1.389974 8.849241 2.861602 5.262924 4.349626 2.456328 5.938065 2.454587 5.934567 0.000000 5.115750 8.837490 1.397429 5.283843 2.865610 4.381818 5.140471 2.460403 6.673217 2.460402 7.596524 0.000000 4.873589 2.449066 7.590674 2.462788 4.379170 3.837980 1.403459 4.966242 2.823759 4.962086 1.427923 6.403556 0.000000 4.575628 8.326240 2.454426 4.738104 2.461888 3.851917 4.679426 1.408724 6.081289 2.818436 7.072109 1.425393 5.949464 0.000000 4.256289 2.449655 9.033774 2.462607 5.043898 3.811454 2.825661 5.826180 1.399374 5.823780 1.430913 7.693371 2.460156 7.109196 0.000000 4.577187 8.322999 2.454424 4.736605 2.461892 3.851932 4.676472 2.818440 6.080094 1.408725 7.069202 1.425393 5.946031 2.448800 7.107248 0.000000 4.038723 4.611744 5.428655 2.179080 2.588881 2.772246 1.095424 3.083622 3.438315 3.079139 3.447276 4.242340 2.166036 3.881662 3.921080 3.878140 0.000000 3.370565 7.098642 4.618738 3.505071 2.178049 2.758193 3.777822 1.096318 4.610644 3.429814 5.826792 3.448251 4.990003 2.167209 5.648356 3.914721 3.422213 0.000000 2.502924 4.621115 8.455657 2.165666 4.195107 2.687583 3.428518 5.069881 1.095505 5.069464 3.454711 7.058685 3.918990 6.446700 2.175621 6.446374 4.330712 4.889521 0.000000 3.374386 7.091776 4.618734 3.501416 2.178059 2.758239 3.771212 3.429820 4.607804 1.096321 5.820423 3.448248 4.982608 3.914721 5.643936 2.167205 3.414992 4.340189 4.888757 0.000000 5.841264 2.688915 7.690738 3.455210 5.007704 4.722806 2.172356 5.461050 3.920756 5.456332 2.187662 6.630650 1.096999 6.253554 3.455201 6.249478 2.496507 5.534812 5.015976 5.526488 0.000000 5.390082 8.952579 2.695764 5.547497 3.451274 4.724975 5.435224 2.173804 6.844542 3.915574 7.747222 2.187469 6.622568 1.097173 7.825304 3.446288 4.639955 2.490386 7.207092 5.011861 6.857562 0.000000 4.912981 2.688473 10.085266 3.455765 6.016455 4.685616 3.922873 6.804074 2.169715 6.802018 2.190376 8.730848 3.454824 8.122838 1.097214 8.121132 5.018293 6.562585 2.514346 6.558781 4.362922 8.823814 0.000000 5.392430 8.947231 2.695761 5.545225 3.451278 4.724996 5.430713 3.915578 6.842656 2.173807 7.742515 2.187468 6.617096 3.446288 7.822164 1.097172 4.634730 5.011861 7.206574 2.490380 6.850967 4.358507 8.821028 0.000000 6.899495 1.016138 10.929912 4.851122 7.338131 6.314832 4.552502 7.998528 4.053165 7.995061 2.100873 9.692289 3.373646 9.147865 2.662805 9.144864 5.506855 7.796550 4.782293 7.790194 3.702275 9.777723 2.467396 9.772741 0.000000 7.185068 1.016174 10.123679 4.853069 7.030926 6.328102 4.059106 7.577898 4.550664 7.573621 2.101192 9.004535 2.664675 8.542656 3.375181 8.538900 4.771648 7.473124 5.515545 7.465371 2.470581 9.127742 3.702042 9.121506 1.744262 0.000000 7.046428 10.542102 1.015374 7.219331 4.862111 6.359235 6.942693 4.562313 8.613799 4.070841 9.372774 2.106617 8.103986 3.376899 9.580531 2.670912 5.964724 5.512660 9.018333 4.777230 8.167081 3.707942 10.631514 2.479806 11.439831 10.601547 0.000000 7.045713 10.543916 1.015374 7.220029 4.862112 6.359231 6.944104 4.070843 8.614399 4.562312 9.374327 2.106618 8.105771 2.670915 9.581557 3.376898 5.966347 4.777238 9.018500 5.512658 8.169290 2.479810 10.632439 3.707940 11.441532 10.603690 1.743574 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,4,5,11,12,6,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2;s3;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2474833 0.2467904 0.2227603 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= 7260 NPrTT= 37500 LenC2= 6454 LenP2D= 21665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.66D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.147925860677 -686.239745340864 -0.091819480187 -686.291111196907 -0.051365856043 -685.778196880857 0.512914316050 -686.379997297900 -0.601800417043 -686.421784390494 -0.041787092594 -686.422986629184 -0.001202238689 -686.423294544075 -0.000307914891 -686.423360622743 -0.000066078668 -686.423366125001 -0.000005502258 -686.423450040958 -0.000083915957 -686.423449966064 0.000000074894 -686.423450387823 -0.000000421759 -686.423450504512 -0.000000116689 -686.423450555968 -0.000000051456 -686.423450557262 -0.000000001294 -686.423450557358 -0.000000000095 -686.423450557379 -0.000000000022 -686.423450557389 -0.000000000010 -686.423450557 19 6.829187093490e+02 -3.525381774901e+03 1.192857561255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 6.60D+02 1.84D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.31D+02 2.36D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 4.86D-01 9.35D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.94D-04 2.45D-03. 68 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.48D-08 2.14D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.94D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.76D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.937 -0.174 143.875 -0.034 -0.043 106.103 460.766 21.870 334.874 -0.071 -0.095 205.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1346.600S Sat Jun 3 14:27:41 2017 -18.72929 -14.02270 -14.00411 -9.96651 -9.96263 -9.94598 -9.90726 -9.90496 -9.90449 -9.90357 -9.89967 -9.89794 -9.89794 -9.89402 -9.89401 -9.89326 -0.92083 -0.85395 -0.83575 -0.76601 -0.75491 -0.68239 -0.67615 -0.66682 -0.65641 -0.57973 -0.56024 -0.55024 -0.54351 -0.49483 -0.48174 -0.47934 -0.46860 -0.46834 -0.43610 -0.39313 -0.38905 -0.38713 -0.38381 -0.37483 -0.36546 -0.36053 -0.34973 -0.33547 -0.32707 -0.32282 -0.31850 -0.29464 -0.29138 -0.26613 -0.26265 -0.22777 -0.21651 -0.18279 -0.18270 -0.16444 -0.07264 -0.03798 -0.02557 -0.01098 0.01592 0.04843 0.06029 0.09524 0.10003 0.10363 0.10848 0.11038 0.11527 0.14689 0.15398 0.15721 0.16227 0.16288 0.17149 0.17440 0.17586 0.20160 0.21300 0.22228 0.22395 0.23473 0.25397 0.26892 0.27488 0.28581 0.29011 0.30010 0.30560 0.31254 0.31439 0.31749 0.32517 0.34234 0.34965 0.35545 0.35983 0.36166 0.36530 0.37394 0.38237 0.39141 0.40339 0.40663 0.40958 0.41813 0.41972 0.42609 0.43193 0.43774 0.44026 0.44839 0.45615 0.46483 0.47696 0.48218 0.49966 0.51927 0.52337 0.52825 0.53887 0.54852 0.55720 0.60084 0.62525 0.64013 0.64926 0.65099 0.66472 0.66959 0.67429 0.69037 0.70977 0.73563 0.75396 0.77908 0.79988 0.80609 0.83453 0.85753 0.87241 0.89460 0.90329 0.92033 0.92962 0.95711 0.95783 0.97148 0.97998 1.00801 1.04175 1.05101 1.06237 1.10906 1.11970 1.14147 1.14728 1.19375 1.20048 1.22355 1.23589 1.34535 1.36075 1.40394 1.42604 1.48133 1.50218 1.71628 22.26555 22.40491 22.52953 22.56275 22.57538 22.58495 22.60664 22.65712 22.69308 22.70611 22.71885 22.78091 22.79471 31.47815 31.49742 41.57320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.218523 -0.684352 -0.698809 0.302779 0.293350 -0.054345 -0.315273 -0.353598 -0.344914 -0.353564 0.498501 0.484228 -0.424326 -0.409796 -0.415366 -0.409839 0.253884 0.238663 0.273136 0.238667 0.218760 0.215574 0.219940 0.215576 0.311623 0.310919 0.303549 0.303554 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 O N N C C C C C C C C C C C C C -0.218523 -0.061809 -0.091706 0.302779 0.293350 -0.054345 -0.061389 -0.114935 -0.071778 -0.114897 0.498501 0.484228 -0.205566 -0.194222 -0.195426 -0.194263 0.00000 -5.69390029e-01 -2.36237873e+00 -2.19480519e-03 2.54936933e+02 -1.74128484e-01 1.43875490e+02 -3.42133677e-02 -4.26071512e-02 1.06102787e+02 -70.9882 -3.7773 -0.0006 -0.0006 -0.0005 2.4811 12.2692 47.0127 47.5086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.9832 46.9968 47.4586 88.1500 146.7388 160.0631 227.6657 278.2722 282.0865 333.9135 355.2074 364.4612 373.1721 383.3522 395.1323 411.0196 416.7964 421.5530 469.2060 509.2715 551.7835 577.4555 627.4137 631.2400 655.7828 697.5703 734.8187 767.4673 808.2588 813.6739 820.9511 824.9428 825.4924 847.2082 906.4359 938.9265 948.1372 967.6889 991.2697 997.0679 1003.3264 1016.3383 1019.2411 1127.4306 1128.3506 1151.0049 1184.8544 1192.3339 1288.0473 1305.8045 1306.2460 1311.5005 1326.9948 1368.2294 1387.7032 1425.2051 1446.6346 1510.5488 1516.5044 1534.2346 1572.4151 1574.6765 1628.9287 1629.2291 1641.7778 1645.4443 3114.2831 3115.9532 3118.8495 3121.3881 3138.9456 3144.2940 3151.2568 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