Gaussian 09 GINC-KIMIK2073 CBGUSER 000231461 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8439.inp" -scrdir="/scratch/" chk=000231461.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231461 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 17 17 17 15 16 16 5 5 8 18 8 9 10 11 12 19 14 20 13 21 13 22 23 16 18 17 24 25 26 27 28 1.4696 1.3644 1.2086 1.2182 1.2218 1.4813 1.1561 1.4106 1.4025 1.4745 1.4043 1.3982 1.0927 1.347 1.107 1.3949 1.0974 1.3993 1.0929 1.0914 1.499 1.429 1.5121 1.1044 1.1065 1.0971 1.0984 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 4 8 8 9 5 5 7 7 7 12 7 7 14 8 8 13 9 9 13 11 11 12 10 10 16 1 1 1 17 17 24 1 1 2 15 15 15 26 26 27 1 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 16 4 8 8 9 10 10 7 11 11 12 19 19 14 20 20 13 21 21 13 22 22 12 23 23 16 18 18 17 24 25 24 25 25 2 14 14 26 27 28 27 28 28 117.847 124.8775 117.5846 117.5371 118.7059 121.3606 119.9229 121.0279 118.1473 120.8231 120.4356 119.7008 119.863 124.2831 115.4599 120.2569 119.6545 119.4967 120.8487 120.4181 119.6461 119.9349 119.9616 119.8869 120.151 118.946 123.6589 117.3948 109.8268 108.4045 100.1062 113.0176 113.522 111.0946 123.7542 109.918 126.3256 111.3911 111.6437 111.4156 107.5792 107.3357 107.2431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 18 18 14 14 9 9 -1 -2 179.4111 estimate D2E/DX2|estimate D2E/DX2 180.2673 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 16 16 16 15 15 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 18 18 1 1 1 24 24 24 25 25 25 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 24 25 2 14 7 11 7 11 5 11 5 11 12 19 12 19 14 20 14 20 13 21 13 21 13 22 13 22 16 18 16 18 12 23 12 23 11 23 11 23 1 2 1 2 26 27 28 26 27 28 26 27 28 -76.7059 47.2137 163.6111 -1.0784 179.4368 -179.8598 -0.3289 0.4579 179.9889 179.8299 0.3115 -1.3535 179.1281 -0.0614 -179.7809 -178.8955 1.385 121.0036 -58.8491 -60.194 119.9533 -179.938 -0.0246 -0.406 179.5073 -0.0933 -179.766 179.6258 -0.047 179.1185 -1.0613 -1.0355 178.7847 0.2468 179.9875 -179.6654 0.0754 0.0002 -179.7398 179.672 -0.0681 157.6726 -21.7958 -22.1589 158.3728 -170.6656 -50.3734 69.5074 68.148 -171.5598 -51.679 -59.5426 60.7496 -179.3696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 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= 8256 NPrTT= 43186 LenC2= 7236 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.44D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00469 0.00642 0.00764 0.01002 0.01639 0.01743 0.01880 0.02060 0.02077 0.02088 0.02096 0.02111 0.02118 0.02138 0.02234 0.02370 0.02951 0.05111 0.05548 0.05659 0.05866 0.06013 0.08185 0.08466 0.09025 0.11604 0.13752 0.15303 0.15941 0.15991 0.15999 0.16004 0.16016 0.16058 0.16073 0.21148 0.22005 0.22373 0.23111 0.23341 0.24675 0.24839 0.24996 0.25011 0.25222 0.25637 0.28269 0.28486 0.31115 0.32163 0.32960 0.32990 0.33209 0.33367 0.33647 0.33892 0.34003 0.34116 0.34480 0.34521 0.34650 0.36082 0.36949 0.38533 0.41180 0.41776 0.43941 0.45575 0.45642 0.46431 0.51953 0.55457 0.57432 0.69619 0.94932 1.00211 1.28774 RFO step: Lambda=-1.26542221D-07. 1 2 0.00154246 0.00000095 0.00000070 0.00000024 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 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 2.83397 2.61788 2.36990 2.43754 2.44668 2.80808 2.26158 2.70148 2.69120 2.78420 2.66588 2.66301 2.06581 2.60401 2.07271 2.66101 2.06536 2.67316 2.06844 2.06774 2.84283 2.71499 2.89220 2.08631 2.08059 2.08943 2.08501 2.08398 2.03724 2.15717 2.05986 2.06601 2.03124 2.14871 2.10019 2.11177 2.03204 2.13852 2.12349 2.07646 2.08282 2.21697 2.06311 2.00243 2.08503 2.07211 2.12593 2.10093 2.08482 2.09741 2.08706 2.09293 2.10317 2.04623 2.17094 2.06549 1.93026 1.89101 1.80040 1.94856 1.95973 1.92740 2.17738 1.93402 2.17178 1.90997 1.93551 1.93725 1.88849 1.88678 1.90455 3.14173 3.14782 -1.49187 0.64907 2.69248 -0.01422 3.13040 2.91983 -0.26525 -0.23934 2.85876 3.08308 -0.01232 -0.14217 3.04562 0.00068 3.11090 -3.05973 0.05049 2.56614 -0.61713 -0.66229 2.43763 -3.08370 0.04192 0.01367 3.13929 0.00945 -3.13932 -3.10066 0.03376 3.06266 -0.11453 -0.03850 3.06750 -0.00302 3.13147 -3.12814 0.00636 -0.00824 3.14048 3.14057 0.00612 3.06237 -0.07620 -0.04584 3.09877 -3.05065 -0.96861 1.15153 1.12551 -3.07563 -0.95549 -1.04998 1.03207 -3.13098 -0.00001 -0.00005 0.00003 0.00004 -0.00007 -0.00003 -0.00002 -0.00001 0.00004 0.00005 0.00005 0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00009 -0.00004 0.00000 -0.00002 0.00002 -0.00007 0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 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 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00012 0.00003 -0.00005 0.00004 0.00006 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00007 -0.00008 0.00018 -0.00010 0.00003 0.00001 -0.00006 -0.00014 0.00020 -0.00005 0.00001 -0.00003 0.00001 0.00009 -0.00003 -0.00005 0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00021 0.00001 0.00011 -0.00002 0.00007 0.00004 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00003 0.00005 -0.00004 -0.00005 0.00019 -0.00042 -0.00146 -0.00160 -0.00150 0.00017 0.00051 0.00035 0.00041 0.00061 0.00067 -0.00004 -0.00011 -0.00024 -0.00031 0.00008 -0.00002 0.00027 0.00017 -0.00025 -0.00012 -0.00045 -0.00032 0.00000 -0.00007 0.00006 -0.00002 -0.00001 -0.00001 0.00009 0.00009 -0.00017 -0.00056 -0.00030 -0.00069 0.00001 0.00008 0.00010 0.00016 -0.00004 -0.00011 -0.00004 -0.00011 0.00060 0.00094 0.00097 0.00131 -0.00061 -0.00051 -0.00058 -0.00047 -0.00037 -0.00044 -0.00056 -0.00046 -0.00052 0.00002 -0.00007 0.00001 0.00006 -0.00009 -0.00003 -0.00005 0.00009 0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00007 -0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00011 0.00008 0.00002 -0.00004 -0.00003 0.00006 0.00002 0.00004 -0.00005 0.00005 0.00002 -0.00007 0.00014 0.00004 -0.00016 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00011 -0.00005 0.00023 -0.00008 -0.00012 0.00001 -0.00007 0.00002 -0.00004 0.00005 -0.00002 -0.00007 -0.00003 0.00007 -0.00009 0.00005 0.00007 -0.00014 -0.00029 0.00121 0.00132 0.00125 -0.00017 -0.00024 -0.00112 -0.00079 -0.00153 -0.00119 0.00001 -0.00035 -0.00005 -0.00040 0.00013 0.00014 0.00019 0.00020 0.00090 0.00130 0.00083 0.00124 -0.00005 -0.00016 0.00029 0.00018 0.00013 0.00004 0.00012 0.00003 -0.00001 -0.00015 -0.00041 -0.00055 -0.00001 -0.00014 0.00011 -0.00002 -0.00019 -0.00007 -0.00010 0.00002 0.00097 0.00090 0.00110 0.00103 0.00078 0.00061 0.00072 0.00071 0.00054 0.00066 0.00073 0.00056 0.00068 0.00000 -0.00007 0.00004 0.00005 -0.00002 -0.00015 -0.00001 0.00004 0.00008 0.00006 0.00009 0.00000 -0.00003 0.00011 -0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00006 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00008 -0.00019 0.00026 -0.00008 -0.00001 -0.00001 0.00000 -0.00012 0.00024 -0.00010 0.00006 0.00000 -0.00006 0.00023 0.00000 -0.00022 0.00009 -0.00009 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00007 -0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00005 -0.00070 -0.00025 -0.00028 -0.00025 0.00000 0.00027 -0.00077 -0.00038 -0.00092 -0.00053 -0.00003 -0.00045 -0.00029 -0.00071 0.00022 0.00012 0.00046 0.00037 0.00064 0.00118 0.00038 0.00092 -0.00004 -0.00024 0.00035 0.00016 0.00012 0.00003 0.00021 0.00012 -0.00018 -0.00071 -0.00071 -0.00124 0.00000 -0.00005 0.00020 0.00015 -0.00023 -0.00018 -0.00014 -0.00008 0.00158 0.00185 0.00207 0.00234 0.00017 0.00010 0.00015 0.00024 0.00017 0.00022 0.00017 0.00010 0.00015 2.83397 2.61781 2.36994 2.43760 2.44666 2.80793 2.26156 2.70152 2.69128 2.78426 2.66597 2.66300 2.06579 2.60412 2.07265 2.66098 2.06534 2.67316 2.06845 2.06775 2.84279 2.71505 2.89218 2.08631 2.08057 2.08944 2.08503 2.08398 2.03715 2.15699 2.06012 2.06593 2.03123 2.14870 2.10020 2.11165 2.03228 2.13841 2.12355 2.07646 2.08275 2.21720 2.06312 2.00221 2.08512 2.07203 2.12592 2.10089 2.08485 2.09743 2.08706 2.09294 2.10317 2.04616 2.17101 2.06548 1.93028 1.89095 1.80040 1.94855 1.95973 1.92746 2.17737 1.93403 2.17179 1.90994 1.93551 1.93729 1.88845 1.88679 1.90457 3.14178 3.14711 -1.49211 0.64879 2.69223 -0.01422 3.13068 2.91907 -0.26563 -0.24026 2.85823 3.08305 -0.01277 -0.14246 3.04491 0.00090 3.11102 -3.05927 0.05086 2.56678 -0.61594 -0.66192 2.43855 -3.08374 0.04169 0.01402 3.13945 0.00957 -3.13929 -3.10045 0.03388 3.06248 -0.11524 -0.03921 3.06625 -0.00302 3.13142 -3.12794 0.00651 -0.00848 3.14031 3.14043 0.00603 3.06395 -0.07435 -0.04377 3.10111 -3.05048 -0.96851 1.15168 1.12575 -3.07546 -0.95527 -1.04981 1.03217 -3.13083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.005733 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 17 17 17 15 16 16 5 5 8 18 8 9 10 11 12 19 14 20 13 21 13 22 23 16 18 17 24 25 26 27 28 1.4997 1.3853 1.2541 1.2899 1.2947 1.486 1.1968 1.4296 1.4241 1.4733 1.4107 1.4092 1.0932 1.378 1.0968 1.4081 1.0929 1.4146 1.0946 1.0942 1.5044 1.4367 1.5305 1.104 1.101 1.1057 1.1033 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 3 3 4 8 8 9 5 5 7 7 7 12 7 7 14 8 8 13 9 9 13 11 11 12 10 10 16 1 1 1 17 17 24 1 1 2 15 15 15 26 26 27 1 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 16 4 8 8 9 10 10 7 11 11 12 19 19 14 20 20 13 21 21 13 22 22 12 23 23 16 18 18 17 24 25 24 25 25 2 14 14 26 27 28 27 28 28 116.7252 123.597 118.0211 118.3737 116.3812 123.1122 120.3323 120.9953 116.4273 122.528 121.6671 118.9723 119.3366 127.0232 118.2077 114.7306 119.4632 118.7234 121.8068 120.3745 119.4515 120.1728 119.58 119.9161 120.5026 117.2403 124.3856 118.3438 110.5957 108.3471 103.1555 111.6441 112.2844 110.432 124.7549 110.8113 124.4336 109.4333 110.8966 110.9961 108.2022 108.1044 109.1229 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 18 14 9 -1 180.008 -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 16 16 16 15 15 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 18 18 1 1 1 24 24 24 25 25 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 16 16 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 24 25 2 14 7 11 7 11 5 11 5 11 12 19 12 19 14 20 14 20 13 21 13 21 13 22 13 22 16 18 16 18 12 23 12 23 11 23 11 23 1 2 1 2 26 27 28 26 27 28 26 27 -85.4776 37.1889 154.2676 -0.8147 179.3589 167.2942 -15.1979 -13.7133 163.7946 176.6474 -0.7056 -8.1457 174.5013 0.0391 178.2415 -175.3098 2.8926 147.0288 -35.3588 -37.9465 139.6659 -176.6831 2.402 0.7832 179.8683 0.5413 -179.8697 -177.6548 1.9343 175.4777 -6.5619 -2.2059 175.7545 -0.1733 179.4203 -179.2292 0.3644 -0.4723 179.9365 179.9416 0.3505 175.4611 -4.366 -2.6265 177.5464 -174.7895 -55.4972 65.9776 64.4872 -176.2205 -54.7457 -60.1592 59.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270444 0.000000 6.869958 6.396495 0.000000 4.903478 4.281817 2.163020 0.000000 5.767281 5.252401 1.218153 1.221756 0.000000 3.384325 4.688514 6.401133 5.224382 5.393686 0.000000 4.816221 4.367858 3.594932 2.776106 2.517563 3.722845 0.000000 5.757750 5.318677 2.312877 2.315269 1.481330 4.687867 1.410563 0.000000 5.443414 5.126378 4.732981 4.175211 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85930 0.94885 0.88694 1.02542 1.23525 1.18095 0.19681 0.44872 0.33803 1.13244 0.85922 0.97341 0.83622 1.26621 1.04439 1.10188 0.40098 0.36349 0.22407 1.13260 0.85892 0.98325 0.90886 1.10669 1.18553 1.05595 0.27295 0.31447 0.35058 1.13261 0.85890 0.98336 0.91502 0.95801 1.34069 1.04911 0.16427 0.41176 0.34993 1.15949 0.83051 0.90056 0.56312 0.97014 1.02937 0.98561 0.04823 0.18700 0.28450 1.16036 0.82965 0.94733 0.74874 0.82452 0.88113 1.03561 0.20353 0.20068 0.15861 1.17431 0.81384 0.75770 0.40868 0.91173 0.92984 0.78140 -0.15568 -0.09846 0.17763 1.17434 0.81379 0.76093 0.41678 0.94753 0.78644 0.85590 -0.12405 -0.00146 0.20808 1.17437 0.81398 0.75613 0.54450 0.94000 0.92235 0.76203 0.12860 0.08786 0.21498 1.17443 0.81379 0.76027 0.58890 0.90895 0.75413 0.92224 0.02067 0.19732 0.18007 1.17437 0.81399 0.75587 0.56063 0.92224 0.95358 0.74670 0.12561 0.09928 0.20632 1.17441 0.81408 0.76074 0.52706 0.91770 0.95288 0.73944 -0.01672 0.13670 0.21593 1.17438 0.81411 0.75705 0.53095 0.94709 0.91414 0.76053 0.11942 -0.04239 0.22544 1.17426 0.81398 0.75395 0.38960 0.92128 0.85477 0.87465 -0.06344 0.16813 -0.07009 1.17443 0.81417 0.75394 0.59651 0.67644 0.92698 0.98136 0.04104 0.11257 0.17951 1.17449 0.81383 0.80298 0.21282 0.88854 0.76745 0.84435 0.08587 0.15544 0.08417 1.17419 0.81439 0.72745 0.67160 0.91425 0.88565 0.93784 0.19631 0.14513 0.22158 1.17451 0.81352 0.77884 0.30808 0.80558 0.83832 0.92917 0.22702 0.18364 0.16190 0.51305 0.21612 0.49947 0.19734 0.50491 0.20933 0.51458 0.23760 0.51478 0.23644 0.51113 0.25720 0.51357 0.25940 0.50998 0.26191 0.50945 0.25434 0.50883 0.23411 -1.2184 -2.8750 -1.2275 3.3552 -74.9732 -107.5813 -115.8824 12.2073 1.0437 7.2601 24.5058 -8.1024 -16.4035 12.2073 1.0437 7.2601 16.8366 -43.9801 -18.1251 0.4044 -24.2644 29.8546 -23.4779 21.1295 1.9628 8.3683 -4385.8098 -1219.9606 -625.7455 209.2000 -80.3577 181.3384 180.7696 -99.3474 191.5018 -1074.2899 -1042.2164 -317.9799 60.4829 -63.3067 13.2442 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339373 0.000000 7.600387 6.222820 0.000000 5.489483 4.180213 2.277805 0.000000 6.341953 5.096444 1.289892 1.294729 0.000000 3.403521 4.818962 7.215569 5.680639 5.979708 0.000000 4.930874 4.315988 3.676829 2.852727 2.537645 3.888375 0.000000 6.119085 5.212200 2.381783 2.390193 1.485972 5.134729 1.429561 0.000000 5.374213 5.194163 4.803444 4.259559 3.806593 3.560769 1.424124 2.425081 0.000000 3.639169 2.851905 4.264565 2.669429 3.005188 3.597058 1.473336 2.552555 2.513583 0.000000 7.379238 6.582390 2.741087 3.620175 2.462563 5.924766 2.490503 1.410723 2.822284 3.849378 0.000000 6.763129 6.563604 4.995702 5.052645 4.283766 4.604989 2.474092 2.800324 1.409202 3.814737 2.439362 0.000000 7.656876 7.164940 4.147611 4.802552 3.764955 5.701060 2.872156 2.434585 2.450064 4.342604 1.408148 1.414574 0.000000 2.379722 2.443241 5.534368 3.701308 4.249812 2.633474 2.552355 3.790205 3.118106 1.377983 5.011647 4.512324 5.303853 0.000000 1.499673 2.791876 8.680429 6.496537 7.471806 4.815988 6.291296 7.414691 6.806824 4.910297 8.726692 8.207345 9.076780 3.777368 0.000000 1.385322 1.254098 6.364967 4.301157 5.128473 3.599129 3.877358 4.982392 4.549819 2.461632 6.299741 5.954777 6.711016 1.504358 2.456972 0.000000 2.491225 3.360249 9.483849 7.419764 8.286666 5.512226 6.903756 8.108069 7.263711 5.557428 9.374010 8.645789 9.613228 4.496461 1.530487 3.222602 0.000000 2.679461 3.696838 6.370052 4.700032 5.096551 1.196775 3.079514 4.379352 3.100893 2.489810 5.369267 4.370340 5.365230 1.436711 4.174641 2.525760 4.905756 0.000000 4.843611 5.003982 5.782775 4.951448 4.702755 2.909894 2.175175 3.421326 1.093182 2.716632 3.914976 2.165736 3.434778 2.857438 6.268120 4.215647 6.601656 2.572217 0.000000 3.903518 2.416018 4.009051 2.314942 2.850889 4.592359 2.213918 2.858007 3.406737 1.096834 4.221227 4.607148 4.938267 2.089614 4.935526 2.548767 5.534681 3.430357 3.678997 0.000000 8.262926 7.318405 2.363442 3.892018 2.624285 6.922875 3.463675 2.160236 3.914697 4.710620 1.092941 3.443380 2.190824 5.926650 9.567034 7.140604 10.262779 6.353508 5.007490 4.924869 0.000000 7.287915 7.311826 6.064968 6.124921 5.378138 4.832853 3.457067 3.894856 2.168124 4.680087 3.433289 1.094571 2.180720 5.185180 8.735300 6.616194 9.075586 4.821084 2.483188 5.526424 4.356126 0.000000 8.719644 8.254813 4.790850 5.752560 4.633016 6.591349 3.966354 3.427593 3.443149 5.436568 2.171877 2.183939 1.094202 6.379774 10.150355 7.797833 10.667874 6.361378 4.338990 6.012951 2.529987 2.520118 0.000000 2.123730 2.479621 8.350656 6.130876 7.212023 5.483479 6.400023 7.371578 7.122765 4.954045 8.742215 8.526617 9.255613 4.026843 1.104029 2.581674 2.192654 4.696657 6.730839 4.764272 9.494233 9.164671 10.345724 0.000000 2.052512 3.778259 9.370967 7.153600 8.149609 4.925023 6.945935 8.075479 7.392688 5.634858 9.358228 8.765080 9.665392 4.404513 1.101001 3.271502 2.198309 4.509611 6.817501 5.777624 10.203995 9.244157 10.721764 1.811011 0.000000 3.443586 4.176821 10.382327 8.282227 9.213221 6.531191 7.957665 9.123337 8.360433 6.579770 10.414625 9.745806 10.695089 5.544995 2.165860 4.200867 1.105677 5.962281 7.707200 6.475580 11.277648 10.180700 11.754921 2.556203 2.535972 0.000000 2.721044 4.029652 9.903524 7.905833 8.668672 5.165143 7.004236 8.307089 7.147962 5.780725 9.489405 8.482891 9.567906 4.626154 2.182743 3.613605 1.103338 4.752537 6.356689 5.938657 10.442880 8.786602 10.586227 3.108236 2.550614 1.789420 0.000000 2.805704 2.894992 8.991383 7.035307 7.842043 5.742449 6.522558 7.680450 6.931818 5.176737 8.940447 8.299890 9.215399 4.321867 2.183585 3.051950 1.102794 4.978201 6.328553 5.013979 9.806218 8.767508 10.267225 2.517044 3.112208 1.787873 1.797419 0.000000 0.7626563 0.2215041 0.1832266 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= 195 196 196 196 196 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 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 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 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 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= 8256 NPrTT= 43186 LenC2= 7168 LenP2D= 23512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.026429836973 -871.374754555832 0.651675281141 -870.159054779133 1.215699776699 -872.189867704315 -2.030812925182 -872.347342098251 -0.157474393936 -872.316199327043 0.031142771208 -872.412279381448 -0.096080054405 -872.450192658420 -0.037913276972 -872.450415373955 -0.000222715535 -872.451123778271 -0.000708404316 -872.451149644949 -0.000025866678 -872.451150778839 -0.000001133890 -872.451110269947 0.000040508892 -872.451108974890 0.000001295057 -872.451110562168 -0.000001587278 -872.451110565335 -0.000000003167 -872.451110652411 -0.000000087076 -872.451110666073 -0.000000013662 -872.451110667059 -0.000000000986 -872.451110667175 -0.000000000116 -872.451110667144 0.000000000031 -872.451110667 21 8.696163809787e+02 -4.499819859692e+03 1.527113148994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.79359199e-01 -1.13112158e+00 -4.82943754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006849754 -0.002990877 0.018479748 0.013075751 0.012489088 -0.067021000 -0.072818005 0.061910669 0.006813974 0.091758998 0.024831613 -0.019008097 -0.018230059 -0.070834846 0.011502881 -0.007391168 -0.040729845 0.079663194 0.010502501 0.008351996 -0.002525260 -0.009646656 -0.011641530 0.001009961 0.003397917 -0.008471118 0.002751913 -0.016400322 0.008676014 -0.022047624 -0.007670920 0.014046053 -0.000827693 -0.001534010 -0.012803074 0.001538939 -0.010441399 -0.002529071 0.002146820 0.019085855 -0.005085544 0.005273283 0.002183967 0.007224190 0.009706429 -0.019192456 -0.010501248 0.046267023 0.005641323 -0.008111524 -0.006991025 0.004310658 0.038931868 -0.071542509 0.001254658 0.000279653 -0.000580936 0.006162055 -0.004570717 0.007255203 0.002824730 -0.000872899 -0.000234687 -0.000143703 -0.001297198 0.000094540 -0.001902022 -0.000178353 0.000449627 0.002652805 -0.000007144 -0.000125137 0.006007634 0.001135988 -0.005449843 0.004914836 0.002677466 0.000624915 -0.000717173 -0.001201593 0.004698088 -0.000836042 0.001271984 -0.001922725 0.091758998 0.024268232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.477334498576 -872.477487685876 -0.000153187300 -872.477485730206 0.000001955670 -872.477488551516 -0.000002821310 -872.477502371019 -0.000013819503 -872.477489121346 0.000013249673 -872.477502185041 -0.000013063695 -872.477502984053 -0.000000799011 -872.477502995900 -0.000000011847 -872.477503023023 -0.000000027123 -872.477503023461 -0.000000000439 -872.477503023545 -0.000000000083 -872.477503023542 0.000000000002 -872.477503024 13 8.684278678663e+02 -4.445805987380e+03 1.500896165621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822469 -18.818246 -18.816436 -18.776407 -14.227825 -14.029375 -10.050928 -9.999545 -9.979164 -9.978598 -9.967902 -9.967562 -9.964719 -9.956448 -9.954245 -9.953922 -9.953597 -9.902500 -1.126392 -1.024870 -0.970685 -0.947840 -0.851714 -0.841120 -0.783164 -0.760583 -0.732780 -0.707931 -0.668522 -0.635815 -0.604137 -0.579101 -0.568385 -0.540143 -0.515760 -0.494319 -0.487811 -0.475473 -0.467505 -0.454989 -0.441807 -0.432045 -0.429258 -0.417764 -0.413256 -0.397350 -0.380071 -0.371764 -0.364721 -0.358090 -0.356378 -0.339456 -0.334033 -0.316209 -0.313483 -0.305783 -0.299406 -0.284509 -0.278177 -0.271251 -0.270530 -0.254473 -0.248323 -0.246815 -0.157458 -0.128686 -0.073994 -0.062126 -0.043906 -0.028211 0.034579 0.041782 0.053425 0.076764 0.083511 0.087944 0.096024 0.096819 0.104757 0.117464 0.127266 0.135023 0.139048 0.146947 0.153439 0.157291 0.173001 0.181266 0.184435 0.188637 0.195811 0.202518 0.206451 0.221203 0.230781 0.232186 0.241472 0.247405 0.255602 0.262702 0.278956 0.285943 0.294329 0.296513 0.305324 0.312503 0.319230 0.327411 0.333045 0.340939 0.346849 0.354174 0.359416 0.363281 0.368201 0.377134 0.380151 0.394770 0.401751 0.412675 0.427984 0.438730 0.445229 0.454035 0.459179 0.466675 0.490192 0.492307 0.521965 0.526765 0.538870 0.546157 0.561164 0.576907 0.578496 0.589692 0.598797 0.621648 0.636952 0.657261 0.664126 0.684896 0.697128 0.722783 0.733487 0.738004 0.762918 0.800407 0.801878 0.821876 0.826787 0.845615 0.863906 0.875038 0.902934 0.918384 0.922427 0.940431 0.950905 0.957685 0.983695 1.006815 1.023125 1.052790 1.069308 1.080314 1.085445 1.107330 1.120080 1.137787 1.177979 1.208460 1.257694 1.266573 1.321070 1.369919 1.394115 1.442361 1.543318 1.655453 1.722118 1.745841 22.222866 22.400482 22.479234 22.495377 22.530741 22.552488 22.603053 22.614285 22.625871 22.643375 22.713345 22.734170 31.324051 31.479344 41.433922 41.497490 41.530738 41.542255 29.115470 29.116511 29.116732 29.116999 22.046832 22.047899 15.956034 15.953763 15.954327 15.954149 15.959544 15.953605 15.947456 15.953780 15.955105 15.955380 15.954433 15.956785 2.494920 2.484640 2.817178 2.807522 2.102204 1.675707 1.674118 1.815897 1.648248 1.587794 1.924655 1.663591 1.601676 1.573803 1.677488 1.777770 1.759861 1.831666 1.668252 1.672701 1.809398 1.638508 1.721344 1.515805 1.360176 1.564603 1.719573 1.615097 1.213698 1.239126 1.440844 1.344374 1.355595 1.382205 1.513333 1.925554 1.552852 1.816262 1.373818 2.365964 1.488449 2.336123 2.189988 2.101954 2.121622 2.233173 2.335179 1.827974 1.646535 1.778716 2.079167 1.925587 2.532972 2.406980 2.050626 2.006905 1.434169 1.693005 1.597546 1.189102 1.322584 1.582466 1.993269 1.890323 1.393218 1.046186 1.645676 1.406245 2.361546 1.538902 1.286801 1.417305 1.712932 1.691289 1.757489 1.712770 1.375985 1.658617 1.185909 1.359095 1.593464 1.493922 1.518014 1.778788 1.581548 2.288072 1.487165 1.555460 1.506709 1.624665 2.083521 1.781346 1.665969 1.798722 2.370196 1.592192 1.600498 1.884939 2.034257 2.011203 2.183963 1.421140 2.509587 1.963790 2.124449 2.040338 1.854098 2.041163 2.231029 1.908654 2.715899 1.988453 2.105944 2.268508 2.249836 2.263283 2.781491 2.047053 2.237825 2.238590 2.379085 2.523363 2.083211 2.539559 2.404119 2.463712 2.322705 2.573956 2.281196 2.523718 2.457121 2.632574 3.397491 3.338993 2.749264 2.827189 2.888102 2.729970 2.913475 2.933475 2.864593 2.903189 3.069506 2.774995 3.053016 2.867643 2.758254 2.637217 2.773347 2.587144 2.782918 2.962280 2.905596 2.935052 2.776082 2.722203 3.636211 3.934124 3.240636 2.997243 4.859420 5.037895 5.333539 5.364568 57.413020 57.409418 57.405935 57.409446 57.403772 57.397514 57.380989 57.405487 57.400426 57.397903 57.395021 57.380842 80.066861 80.058976 105.851629 105.848851 105.839835 105.839153 8.684278678663D+02 PT3375.300S Wed Jan 3 11:42:44 2018 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.252623 -0.202313 -0.169792 -0.163665 0.041464 0.009841 0.298998 0.161706 -0.344803 -0.320784 -0.358596 -0.222217 -0.200737 0.182911 -0.256938 0.170066 -0.688392 -0.220579 0.270834 0.303183 0.285767 0.247819 0.248775 0.231667 0.227037 0.228106 0.236207 0.257058 0.00000 -14.02937 -10.05093 -9.99955 -9.97916 -9.97860 -9.96790 -9.96756 -9.96472 -9.95645 -9.95424 -9.95392 -9.95360 -9.90250 -1.12639 -1.02487 -0.97068 -0.94784 -0.85171 -0.84112 -0.78316 -0.76058 -0.73278 -0.70793 -0.66852 -0.63582 -0.60414 -0.57910 -0.56839 -0.54014 -0.51576 -0.49432 -0.48781 -0.47547 -0.46751 -0.45499 -0.44181 -0.43204 -0.42926 -0.41776 -0.41326 -0.39735 -0.38007 -0.37176 -0.36472 -0.35809 -0.35638 -0.33946 -0.33403 -0.31621 -0.31348 -0.30578 -0.29941 -0.28451 -0.27818 -0.27125 -0.27053 -0.25447 -0.24832 -0.24682 -0.15746 -0.12869 -0.07399 -0.06213 -0.04391 -0.02821 0.03458 0.04178 0.05342 0.07676 0.08351 0.08794 0.09602 0.09682 0.10476 0.11746 0.12727 0.13502 0.13905 0.14695 0.15344 0.15729 0.17300 0.18127 0.18443 0.18864 0.19581 0.20252 0.20645 0.22120 0.23078 0.23219 0.24147 0.24740 0.25560 0.26270 0.27896 0.28594 0.29433 0.29651 0.30532 0.31250 0.31923 0.32741 0.33305 0.34094 0.34685 0.35417 0.35942 0.36328 0.36820 0.37713 0.38015 0.39477 0.40175 0.41268 0.42798 0.43873 0.44523 0.45403 0.45918 0.46668 0.49019 0.49231 0.52197 0.52676 0.53887 0.54616 0.56116 0.57691 0.57850 0.58969 0.59880 0.62165 0.63695 0.65726 0.66413 0.68490 0.69713 0.72278 0.73349 0.73800 0.76292 0.80041 0.80188 0.82188 0.82679 0.84562 0.86391 0.87504 0.90293 0.91838 0.92243 0.94043 0.95090 0.95768 0.98370 1.00682 1.02313 1.05279 1.06931 1.08031 1.08544 1.10733 1.12008 1.13779 1.17798 1.20846 1.25769 1.26657 1.32107 1.36992 1.39412 1.44236 1.54332 1.65545 1.72212 1.74584 22.22287 22.40048 22.47923 22.49538 22.53074 22.55249 22.60305 22.61428 22.62587 22.64337 22.71335 22.73417 31.32405 31.47934 41.43392 41.49749 41.53074 41.54226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82247 -18.81825 -18.81644 -18.77641 -14.22783 -14.02937 -10.05093 -9.99955 -9.97916 -9.97860 -9.96790 -9.96756 -9.96472 -9.95645 -9.95424 -9.95392 -9.95360 -9.90250 -1.12639 -1.02487 -0.97068 -0.94784 -0.85171 -0.84112 -0.78316 -0.76058 -0.73278 -0.70793 -0.66852 -0.63582 -0.60414 -0.57910 -0.56839 -0.54014 -0.51576 -0.49432 -0.48781 -0.47547 -0.46751 -0.45499 -0.44181 -0.43204 -0.42926 -0.41776 -0.41326 -0.39735 -0.38007 -0.37176 -0.36472 -0.35809 -0.35638 -0.33946 -0.33403 -0.31621 -0.31348 -0.30578 -0.29941 -0.28451 -0.27818 -0.27125 -0.27053 -0.25447 -0.24832 -0.24682 -0.15746 -0.12869 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85925 0.95249 0.90137 0.99228 1.23082 1.18905 0.18047 0.44527 0.37776 1.13254 0.85914 0.97665 0.85827 1.28907 1.03445 1.05083 0.43754 0.33275 0.26681 1.13277 0.85881 0.99242 0.93210 1.03236 1.23767 1.01376 0.27336 0.38020 0.33968 1.13278 0.85879 0.99348 0.93710 0.93993 1.26198 1.07799 0.20732 0.39831 0.37549 1.15967 0.83046 0.89415 0.65274 0.94451 1.00011 0.96249 0.07256 0.18929 0.27710 1.16046 0.82959 0.95464 0.77250 0.81740 0.89286 0.98730 0.21906 0.20629 0.17335 1.17435 0.81386 0.75675 0.43806 0.90679 0.91204 0.78614 -0.17447 -0.10365 0.16512 1.17439 0.81383 0.76199 0.42643 0.95485 0.77420 0.83902 -0.13463 -0.02709 0.20242 1.17440 0.81397 0.75744 0.56386 0.94775 0.90663 0.75214 0.13265 0.07044 0.20767 1.17445 0.81381 0.76294 0.59281 0.90029 0.79261 0.88207 -0.00677 0.17488 0.17652 1.17438 0.81401 0.75646 0.57189 0.92873 0.93152 0.75440 0.12130 0.10005 0.20418 1.17443 0.81409 0.76015 0.54127 0.91482 0.93545 0.74754 -0.01574 0.14582 0.21879 1.17442 0.81412 0.75791 0.54401 0.94922 0.89718 0.75659 0.10934 -0.00674 0.20854 1.17430 0.81398 0.75112 0.43235 0.91556 0.84715 0.86409 -0.05110 0.14040 -0.01654 1.17446 0.81417 0.75252 0.61066 0.67528 0.93585 0.95926 0.05194 0.12740 0.15798 1.17458 0.81386 0.80207 0.23629 0.86805 0.77675 0.81266 0.07448 0.14877 0.09926 1.17422 0.81440 0.72770 0.67628 0.91263 0.89686 0.91063 0.19559 0.16630 0.19044 1.17457 0.81357 0.78215 0.34549 0.78963 0.83992 0.90091 0.22903 0.18267 0.15257 0.51221 0.21456 0.50073 0.20324 0.50549 0.20507 0.51307 0.23763 0.51299 0.23718 0.51006 0.25131 0.51504 0.25266 0.50653 0.27049 0.50802 0.25835 0.50832 0.24277 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.261159 -0.238043 -0.193128 -0.183165 0.016917 -0.013439 0.325008 0.214611 -0.326946 -0.263610 -0.356916 -0.236635 -0.204607 0.128690 -0.259516 0.193223 -0.665057 -0.210501 0.273222 0.296034 0.289438 0.249299 0.249822 0.238635 0.232304 0.222979 0.233633 0.248907 0.00000 -2.97554853e-01 -1.45564727e+00 -3.53273862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7563 -3.6999 -0.8979 3.8817 -72.1181 -111.8193 -116.8260 12.7135 -2.4367 10.3356 28.1364 -11.5649 -16.5715 12.7135 -2.4367 10.3356 44.3006 -50.1232 -31.7893 -1.8761 -39.2047 21.3857 -10.4049 15.2636 7.7838 7.4058 -4503.6546 -1279.3121 -719.3765 274.4663 -184.5792 228.3870 293.2274 -233.7689 307.1971 -1155.6720 -1109.5062 -364.7550 135.7190 -129.1392 51.5653 0 -872.477503 8.996E-9 2.782E-5 20.9186975,-8.5981921,-12.3205054,9.452193,-1.8115986,7.684249 C01 [X(C12H10N2O4)] -0.2975549 -1.4556473 -0.3532739 @ 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0.000005577 0.000003656 0.000001592 -0.000005284 236.13939999999985 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231461 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9231.inp" -scrdir="/scratch/" chk=000231461-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 000231461 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000090 0.000030 0.043075 0.011914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.649934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.0044777742 200 472 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339373 0.000000 7.600388 6.222821 0.000000 5.489483 4.180213 2.277805 0.000000 6.341953 5.096444 1.289892 1.294729 0.000000 3.403521 4.818962 7.215569 5.680639 5.979708 0.000000 4.930874 4.315988 3.676829 2.852726 2.537645 3.888375 0.000000 6.119085 5.212199 2.381784 2.390192 1.485972 5.134729 1.429561 0.000000 5.374212 5.194162 4.803444 4.259558 3.806593 3.560769 1.424123 2.425080 0.000000 3.639169 2.851904 4.264566 2.669429 3.005189 3.597058 1.473336 2.552555 2.513583 0.000000 7.379238 6.582390 2.741088 3.620175 2.462563 5.924766 2.490503 1.410724 2.822283 3.849379 0.000000 6.763129 6.563603 4.995702 5.052644 4.283766 4.604989 2.474092 2.800324 1.409202 3.814737 2.439362 0.000000 7.656875 7.164940 4.147611 4.802552 3.764954 5.701060 2.872155 2.434585 2.450064 4.342604 1.408147 1.414575 0.000000 2.379722 2.443240 5.534369 3.701308 4.249812 2.633475 2.552355 3.790204 3.118106 1.377982 5.011647 4.512324 5.303853 0.000000 1.499673 2.791876 8.680429 6.496537 7.471806 4.815988 6.291296 7.414691 6.806824 4.910297 8.726692 8.207344 9.076779 3.777368 0.000000 1.385322 1.254097 6.364967 4.301156 5.128473 3.599130 3.877358 4.982392 4.549819 2.461632 6.299741 5.954777 6.711016 1.504358 2.456972 0.000000 2.491225 3.360249 9.483849 7.419763 8.286665 5.512227 6.903756 8.108068 7.263711 5.557428 9.374010 8.645788 9.613228 4.496460 1.530487 3.222601 0.000000 2.679461 3.696838 6.370052 4.700032 5.096552 1.196775 3.079515 4.379352 3.100894 2.489810 5.369268 4.370340 5.365230 1.436712 4.174641 2.525760 4.905756 0.000000 4.843611 5.003982 5.782775 4.951447 4.702755 2.909894 2.175175 3.421325 1.093182 2.716632 3.914975 2.165736 3.434778 2.857438 6.268120 4.215648 6.601656 2.572217 0.000000 3.903518 2.416018 4.009051 2.314941 2.850888 4.592359 2.213918 2.858006 3.406737 1.096834 4.221227 4.607147 4.938266 2.089614 4.935526 2.548768 5.534681 3.430357 3.678997 0.000000 8.262925 7.318405 2.363441 3.892017 2.624285 6.922875 3.463675 2.160236 3.914697 4.710620 1.092942 3.443381 2.190824 5.926650 9.567034 7.140604 10.262779 6.353508 5.007490 4.924868 0.000000 7.287915 7.311825 6.064968 6.124920 5.378138 4.832853 3.457067 3.894856 2.168124 4.680087 3.433289 1.094570 2.180720 5.185180 8.735300 6.616194 9.075586 4.821084 2.483188 5.526423 4.356126 0.000000 8.719644 8.254813 4.790850 5.752560 4.633016 6.591348 3.966354 3.427593 3.443149 5.436568 2.171877 2.183939 1.094202 6.379775 10.150355 7.797833 10.667874 6.361378 4.338989 6.012951 2.529987 2.520118 0.000000 2.123730 2.479621 8.350657 6.130876 7.212023 5.483480 6.400023 7.371578 7.122765 4.954045 8.742215 8.526617 9.255613 4.026843 1.104029 2.581674 2.192653 4.696657 6.730839 4.764273 9.494233 9.164671 10.345724 0.000000 2.052512 3.778258 9.370967 7.153599 8.149608 4.925023 6.945935 8.075478 7.392688 5.634857 9.358228 8.765079 9.665391 4.404513 1.101001 3.271501 2.198309 4.509611 6.817501 5.777624 10.203995 9.244157 10.721764 1.811011 0.000000 3.443586 4.176821 10.382327 8.282226 9.213221 6.531191 7.957665 9.123337 8.360432 6.579769 10.414625 9.745805 10.695089 5.544995 2.165860 4.200866 1.105677 5.962280 7.707200 6.475580 11.277648 10.180699 11.754920 2.556202 2.535972 0.000000 2.721044 4.029652 9.903524 7.905832 8.668672 5.165143 7.004236 8.307088 7.147962 5.780724 9.489404 8.482890 9.567905 4.626153 2.182743 3.613605 1.103338 4.752536 6.356689 5.938657 10.442879 8.786601 10.586227 3.108236 2.550614 1.789420 0.000000 2.805705 2.894993 8.991384 7.035307 7.842043 5.742450 6.522558 7.680450 6.931818 5.176737 8.940447 8.299890 9.215399 4.321867 2.183586 3.051951 1.102794 4.978201 6.328553 5.013980 9.806218 8.767508 10.267225 2.517044 3.112208 1.787873 1.797419 0.000000 C12H10N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,12,13,9,11,10,18,7,14,8,16,6,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1,16.1,17.1/rA:28OO1O1O1NN1C3C3C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;s3s4;;;s5s7;s7;s7;s8;s9;s11s12;s10;s1;s1s2s14;s15;s6s14;s9;s10;s11;s12;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7626563 0.2215042 0.1832266 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7168 LenP2D= 23512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.035152594421 -872.046471459647 -0.011318865225 -869.940636913667 2.105834545979 -872.117639847299 -2.177002933632 -872.123720640067 -0.006080792768 -872.381991990372 -0.258271350306 -872.326597383053 0.055394607319 -872.447163995188 -0.120566612135 -872.473492235413 -0.026328240226 -872.477197853969 -0.003705618556 -872.477412148974 -0.000214295005 -872.477497573294 -0.000085424319 -872.477516526864 -0.000018953571 -872.477508477519 0.000008049345 -872.477456090741 0.000052386778 -872.477511874391 -0.000055783650 -872.477514708831 -0.000002834440 -872.477515374236 -0.000000665405 -872.477515446646 -0.000000072409 -872.477515466742 -0.000000020097 -872.477515468852 -0.000000002110 -872.477515469054 -0.000000000202 -872.477515469179 -0.000000000125 -872.477515469190 -0.000000000011 -872.477515469 24 8.684278418385e+02 -4.445806165342e+03 1.500896330260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083744. 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= 20100 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= 1.00D-14 1.15D-09 XBig12= 7.85D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 9.44D+02 1.09D+01. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 2.37D+00 1.55D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 2.36D-03 5.48D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 4.84D-07 5.99D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 6.85D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 7.69D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.458 -2.038 173.961 -13.845 2.075 87.649 512.340 -32.831 406.851 -54.725 25.291 159.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.300S Wed Jan 3 11:49:20 2018 -18.82246 -18.81824 -18.81643 -18.77640 -14.22783 -14.02936 -10.05092 -9.99955 -9.97916 -9.97860 -9.96790 -9.96756 -9.96471 -9.95645 -9.95425 -9.95392 -9.95361 -9.90250 -1.12639 -1.02487 -0.97068 -0.94784 -0.85171 -0.84113 -0.78316 -0.76058 -0.73278 -0.70793 -0.66852 -0.63582 -0.60414 -0.57910 -0.56839 -0.54014 -0.51576 -0.49432 -0.48781 -0.47547 -0.46751 -0.45499 -0.44181 -0.43204 -0.42926 -0.41776 -0.41326 -0.39735 -0.38007 -0.37177 -0.36472 -0.35809 -0.35638 -0.33945 -0.33403 -0.31620 -0.31348 -0.30578 -0.29940 -0.28451 -0.27818 -0.27125 -0.27053 -0.25447 -0.24832 -0.24681 -0.15746 -0.12869 -0.07399 -0.06213 -0.04390 -0.02820 0.03458 0.04178 0.05343 0.07677 0.08352 0.08795 0.09603 0.09682 0.10477 0.11747 0.12727 0.13502 0.13905 0.14694 0.15344 0.15730 0.17300 0.18127 0.18445 0.18865 0.19582 0.20253 0.20647 0.22121 0.23079 0.23219 0.24149 0.24738 0.25556 0.26271 0.27897 0.28595 0.29431 0.29652 0.30533 0.31246 0.31929 0.32740 0.33305 0.34095 0.34684 0.35415 0.35940 0.36327 0.36822 0.37713 0.38018 0.39478 0.40176 0.41267 0.42798 0.43872 0.44524 0.45402 0.45915 0.46667 0.49018 0.49232 0.52195 0.52679 0.53888 0.54615 0.56114 0.57690 0.57846 0.58968 0.59880 0.62163 0.63696 0.65727 0.66411 0.68490 0.69713 0.72279 0.73345 0.73801 0.76288 0.80043 0.80189 0.82186 0.82679 0.84562 0.86392 0.87504 0.90293 0.91837 0.92244 0.94044 0.95090 0.95769 0.98371 1.00682 1.02312 1.05281 1.06935 1.08032 1.08550 1.10735 1.12011 1.13778 1.17799 1.20845 1.25771 1.26657 1.32108 1.36995 1.39416 1.44234 1.54332 1.65546 1.72211 1.74583 22.22287 22.40048 22.47923 22.49537 22.53074 22.55249 22.60305 22.61429 22.62587 22.64337 22.71335 22.73417 31.32405 31.47935 41.43392 41.49749 41.53074 41.54226 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.261148 -0.238080 -0.193121 -0.183147 0.016894 -0.013553 0.324751 0.214593 -0.326925 -0.263514 -0.356742 -0.236591 -0.204659 0.128579 -0.259567 0.193294 -0.665037 -0.210261 0.273213 0.296022 0.289410 0.249285 0.249851 0.238630 0.232313 0.222979 0.233641 0.248893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.261148 -0.238080 -0.193121 -0.183147 0.016894 -0.013553 0.324751 0.214593 -0.053712 0.032508 -0.067332 0.012694 0.045193 0.128579 0.211376 0.193294 0.040475 -0.210261 0.00000 2.32615178e-01 1.15090751e+00 -9.76455011e-01 2.59458313e+02 -2.03795750e+00 1.73960841e+02 -1.38445733e+01 2.07474220e+00 8.76489004e+01 -5.3456 -0.0007 -0.0005 -0.0004 4.6277 8.7208 20.8863 34.3825 44.7107 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 20.6819 34.3589 44.6712 52.8652 76.5023 90.3112 95.2632 127.2862 138.8456 192.5418 208.8362 223.4459 237.8581 291.0062 310.9092 350.9675 376.4208 387.1691 425.8931 447.3353 493.8991 500.5491 531.6269 586.1981 591.2468 650.1132 665.5713 707.9539 725.3539 731.5606 752.4214 780.9779 789.5584 810.8319 816.8171 870.8341 889.2684 926.2232 978.1261 1003.0049 1004.6048 1040.1845 1060.4590 1068.8867 1095.0603 1139.8737 1157.9247 1175.1487 1195.2871 1203.8570 1235.3712 1277.8681 1292.1572 1339.5471 1356.0406 1367.4227 1387.3346 1391.1991 1435.1180 1456.9136 1463.3293 1470.1140 1484.1263 1567.6532 1595.1795 1605.4183 1626.6951 2170.1057 2995.4062 3034.2763 3091.1622 3098.4013 3125.0999 3135.9401 3150.3004 3165.7755 3178.9101 3188.4892 6.1431 5.1195 3.6818 9.2829 6.3083 7.2024 4.7769 4.5696 5.9317 2.8882 6.9561 1.6185 7.5419 3.9173 4.5394 5.0291 8.1075 5.1960 3.7140 4.2892 4.5842 9.4981 7.1967 6.4599 5.8849 7.0774 5.1809 4.2918 6.1340 4.2843 3.8957 2.1864 2.6729 3.6253 1.5373 3.8518 1.3601 1.4883 1.3838 2.6310 1.3556 3.0067 4.4529 3.0275 2.1741 2.0776 1.7074 1.2526 2.0093 7.9714 2.9972 1.1208 1.6834 2.2747 1.3298 4.1624 4.7897 1.2306 2.5769 1.0977 1.0443 2.5584 1.0522 6.1599 8.5227 6.9058 9.3148 12.6265 1.0360 1.0602 1.0975 1.1025 1.1067 1.0886 1.0872 1.0915 1.0955 1.0986 0.0015 0.0036 0.0043 0.0153 0.0218 0.0346 0.0255 0.0436 0.0674 0.0631 0.1787 0.0476 0.2514 0.1955 0.2585 0.3650 0.6768 0.4589 0.3969 0.5057 0.6589 1.4021 1.1984 1.3079 1.2121 1.7624 1.3522 1.2674 1.9015 1.3509 1.2994 0.7857 0.9817 1.4043 0.6043 1.7210 0.6337 0.7523 0.7800 1.5595 0.8060 1.9168 2.9504 2.0380 1.5360 1.5905 1.3488 1.0192 1.6913 6.8067 2.6950 1.0784 1.6560 2.4048 1.4407 4.5857 5.4315 1.4032 3.1270 1.3727 1.3175 3.2578 1.3655 8.9192 12.7775 10.4868 14.5223 35.0343 5.4768 5.7508 6.1790 6.2361 6.3680 6.3075 6.3571 6.4454 6.5225 6.5804 0.5404 4.4915 0.3287 2.1128 0.4462 1.3409 0.1741 2.9326 0.4432 1.0411 2.1782 5.5845 4.0327 17.7144 3.6759 7.7198 1.2581 3.8776 1.4874 2.3373 8.7957 1.7289 0.5343 7.9520 0.8569 8.9297 18.0831 8.4488 7.5186 23.5467 4.1332 36.0271 31.3592 4.4448 6.1607 21.0419 4.4520 7.6215 2.8880 38.2905 1.6017 3.8573 38.3073 125.9068 28.4340 9.5528 49.4104 80.9572 320.2947 228.8896 152.4121 9.4772 0.9121 44.2083 2.5915 109.1682 5.5818 23.3353 4.4678 16.7967 14.3676 54.5073 14.2654 31.9994 93.5307 6.3032 98.3581 8.6846 18.8602 27.8759 33.6763 2.6097 26.3259 5.6404 1.5626 8.7654 1.6894 7.3988 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 -0.08 0.04 -0.04 0.06 -0.21 0.04 0.08 0.32 -0.05 0.01 -0.08 0.00 0.04 0.09 0.09 -0.15 0.13 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 -0.03 -0.14 0.00 -0.03 -0.11 -0.01 0.04 0.04 -0.03 -0.01 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