Gaussian 09 GINC-KIMIK2027 CBGUSER 000232130 EM64L-G09RevD.01 20-Dec-2017 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 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25955.inp" -scrdir="/scratch/" chk=000232130.chk nprocshared=4 mem=7GB #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 000232130 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 9 9 10 10 11 11 13 13 14 14 15 8 12 27 12 5 8 20 9 21 7 8 16 17 12 18 19 10 11 13 22 14 23 15 24 15 25 26 1.2171 1.376 0.9953 1.2085 1.4121 1.4078 1.0203 1.4525 1.042 1.5276 1.5151 1.1164 1.1107 1.4975 1.121 1.114 1.4097 1.4047 1.3945 1.088 1.3977 1.0859 1.3999 1.09 1.3972 1.0899 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 8 4 4 9 7 7 7 8 8 16 6 6 6 12 12 18 1 1 4 5 5 10 9 9 13 9 9 14 2 2 3 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 27 8 20 20 9 21 21 8 16 17 16 17 17 12 18 19 18 19 19 4 6 6 10 11 11 13 22 22 14 23 23 3 7 7 15 24 24 15 25 25 14 26 26 112.7812 122.4464 112.9909 124.1828 115.885 109.0939 111.2403 110.2582 109.9007 110.1758 109.7571 111.3942 105.2409 111.0252 110.5038 111.3112 109.6078 110.6965 103.4466 120.3348 125.2654 114.3651 117.2768 122.1362 120.2631 119.4698 120.6242 119.9054 119.3788 121.0358 119.5852 119.898 109.6714 130.4298 120.5148 119.6267 119.8577 120.6379 119.48 119.8821 119.7309 120.0727 120.1963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 8 8 20 20 5 5 20 20 4 4 21 21 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 9 21 9 21 1 6 1 6 10 11 10 11 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 3 2 3 2 3 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 0.9014 -178.8041 83.5712 -42.8773 -89.6239 143.9276 4.1814 -177.8501 176.6046 -5.4269 -156.1867 30.3375 -30.8272 155.697 -162.771 -40.9296 73.4245 -41.652 80.1893 -165.4566 73.8707 -164.2879 -49.9339 8.8579 -168.9946 -112.3467 69.8009 131.5041 -46.3483 -166.1872 14.1481 71.45 -108.2147 -42.0325 138.3029 -172.7711 6.956 0.8332 -179.4398 172.7997 -7.0707 -0.4858 179.6438 -0.6604 179.6833 179.6106 -0.0457 -0.0378 179.9714 179.8345 -0.1562 0.143 -179.6949 179.7984 -0.0394 0.211 -179.9513 -179.7983 0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5709 LenP2D= 18963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00241 0.00684 0.00795 0.00955 0.01079 0.01533 0.01631 0.01801 0.02003 0.02015 0.02063 0.02086 0.02106 0.02109 0.02124 0.02132 0.02279 0.03480 0.03846 0.04214 0.04580 0.05357 0.05484 0.09182 0.09535 0.12952 0.13148 0.14327 0.15651 0.15850 0.15956 0.16000 0.16002 0.16008 0.16023 0.21696 0.21996 0.21999 0.22060 0.22197 0.22610 0.23472 0.24242 0.24906 0.25050 0.25148 0.25890 0.30336 0.31053 0.31572 0.31877 0.32217 0.32559 0.32695 0.34820 0.34849 0.35078 0.35155 0.35423 0.37940 0.40829 0.41406 0.41658 0.42047 0.44032 0.44842 0.44873 0.45841 0.45955 0.47479 0.48454 0.50854 0.81011 0.99896 RFO step: Lambda=-1.67168067D-08. 1 2 3 0.00187115 0.00000144 0.00000000 0.00000078 0.00000025 0.00000025 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 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 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 2.38887 2.64798 1.88199 2.36528 2.65050 2.63827 1.93207 2.69364 1.93636 2.90775 2.89371 2.09294 2.09025 2.86009 2.09487 2.08616 2.68544 2.68000 2.66283 2.07336 2.66852 2.06848 2.67536 2.07100 2.67075 2.07131 2.06891 1.90675 2.13319 2.03393 2.11217 2.08794 1.97171 2.02681 1.93747 1.89590 1.93874 1.88780 1.94461 1.85615 1.95729 1.89582 1.96047 1.89424 1.90499 1.84666 2.12705 2.15849 1.99764 2.06543 2.12903 2.08741 2.09460 2.09188 2.09670 2.09008 2.09465 2.09834 2.12897 1.93839 2.21568 2.10604 2.08208 2.09506 2.11033 2.07962 2.09322 2.07789 2.10216 2.10313 0.02545 -3.09912 1.58539 -0.89840 -1.65013 2.14926 0.03089 -3.10818 -3.01263 0.13148 -2.92628 0.27063 -0.46234 2.73457 -2.79423 -0.70071 1.33584 -0.72070 1.37282 -2.87381 1.31496 -2.87471 -0.83815 0.52803 -2.61613 -1.55037 1.58865 2.69870 -0.44546 -2.89572 0.26394 1.29303 -1.83049 -0.71175 2.44791 -3.09146 0.05211 -0.00383 3.13973 3.08686 -0.07089 0.00127 3.12671 0.00549 -3.13504 -3.13808 0.00457 -0.00033 3.13591 -3.12573 0.01051 -0.00450 3.14133 3.13603 -0.00133 0.00191 3.13926 -3.13429 0.00306 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00002 -0.00002 0.00010 -0.00001 0.00001 0.00010 0.00005 0.00000 -0.00009 0.00002 0.00003 -0.00014 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00008 -0.00010 0.00007 -0.00014 -0.00009 -0.00018 0.00002 0.00008 -0.00004 0.00002 0.00009 -0.00017 0.00001 0.00003 -0.00011 0.00018 0.00010 -0.00020 -0.00004 -0.00002 0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00108 0.00174 -0.00025 0.00041 -0.00045 -0.00033 0.00095 0.00107 -0.00010 -0.00003 -0.00075 -0.00069 -0.00087 -0.00063 -0.00092 -0.00079 -0.00055 -0.00084 -0.00097 -0.00073 -0.00103 -0.00020 -0.00032 -0.00031 -0.00044 -0.00017 -0.00029 0.00013 0.00002 -0.00002 -0.00014 0.00007 -0.00005 0.00005 0.00001 -0.00001 -0.00005 -0.00005 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00007 0.00002 0.00005 0.00000 -0.00006 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00004 -0.00004 -0.00010 -0.00014 -0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00004 0.00002 0.00003 -0.00005 0.00006 -0.00008 -0.00002 0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00142 0.00178 0.00025 0.00061 -0.00055 -0.00045 0.00066 0.00076 -0.00016 -0.00032 -0.00058 -0.00074 0.00015 0.00004 0.00011 0.00007 -0.00004 0.00003 0.00007 -0.00004 0.00003 0.00094 0.00084 0.00102 0.00092 0.00101 0.00091 -0.00019 -0.00014 -0.00010 -0.00005 -0.00011 -0.00006 -0.00015 -0.00017 0.00000 -0.00001 0.00010 0.00008 -0.00005 -0.00007 0.00012 0.00000 0.00014 0.00001 -0.00001 0.00004 0.00001 0.00006 -0.00019 -0.00007 -0.00006 0.00005 0.00013 0.00001 0.00008 -0.00004 0.00001 -0.00008 -0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00008 0.00005 -0.00001 -0.00010 0.00001 0.00002 -0.00007 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00017 -0.00006 0.00003 -0.00024 -0.00023 -0.00019 0.00005 0.00003 -0.00003 -0.00004 0.00013 -0.00016 0.00003 -0.00002 -0.00005 0.00010 0.00008 -0.00015 -0.00009 0.00003 0.00006 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00250 0.00352 0.00000 0.00102 -0.00100 -0.00078 0.00161 0.00183 -0.00026 -0.00035 -0.00133 -0.00143 -0.00072 -0.00058 -0.00081 -0.00072 -0.00058 -0.00081 -0.00090 -0.00077 -0.00100 0.00075 0.00052 0.00070 0.00048 0.00084 0.00062 -0.00006 -0.00012 -0.00012 -0.00018 -0.00004 -0.00010 -0.00010 -0.00015 -0.00001 -0.00006 0.00005 0.00005 -0.00004 -0.00004 0.00009 -0.00001 0.00014 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00011 -0.00005 -0.00001 0.00006 0.00007 0.00000 0.00005 -0.00002 2.38888 2.64790 1.88198 2.36527 2.65056 2.63826 1.93207 2.69371 1.93641 2.90775 2.89362 2.09295 2.09027 2.86002 2.09487 2.08618 2.68545 2.67998 2.66283 2.07335 2.66853 2.06847 2.67537 2.07099 2.67074 2.07131 2.06891 1.90684 2.13301 2.03387 2.11220 2.08769 1.97148 2.02663 1.93752 1.89593 1.93872 1.88776 1.94474 1.85599 1.95733 1.89580 1.96042 1.89434 1.90507 1.84651 2.12696 2.15852 1.99771 2.06537 2.12907 2.08744 2.09459 2.09189 2.09670 2.09007 2.09459 2.09841 2.12899 1.93842 2.21563 2.10604 2.08208 2.09506 2.11033 2.07963 2.09322 2.07790 2.10216 2.10312 0.02543 -3.09920 1.58789 -0.89488 -1.65013 2.15029 0.02989 -3.10896 -3.01102 0.13331 -2.92654 0.27028 -0.46368 2.73314 -2.79495 -0.70130 1.33503 -0.72141 1.37223 -2.87462 1.31406 -2.87548 -0.83915 0.52878 -2.61561 -1.54967 1.58913 2.69954 -0.44484 -2.89577 0.26382 1.29291 -1.83068 -0.71178 2.44781 -3.09156 0.05195 -0.00384 3.13967 3.08692 -0.07084 0.00123 3.12667 0.00557 -3.13506 -3.13795 0.00461 -0.00032 3.13593 -3.12572 0.01053 -0.00461 3.14129 3.13601 -0.00127 0.00198 3.13926 -3.13423 0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.006559 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.547280e-08 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 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 9 9 10 10 11 11 13 13 14 14 15 8 12 27 12 5 8 20 9 21 7 8 16 17 12 18 19 10 11 13 22 14 23 15 24 15 25 26 1.2641 1.4013 0.9959 1.2517 1.4026 1.3961 1.0224 1.4254 1.0247 1.5387 1.5313 1.1075 1.1061 1.5135 1.1086 1.1039 1.4211 1.4182 1.4091 1.0972 1.4121 1.0946 1.4157 1.0959 1.4133 1.0961 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 8 4 4 9 7 7 7 8 8 16 6 6 6 12 12 18 1 1 4 5 5 10 9 9 13 9 9 14 2 2 3 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 27 8 20 20 9 21 21 8 16 17 16 17 17 12 18 19 18 19 19 4 6 6 10 11 11 13 22 22 14 23 23 3 7 7 15 24 24 15 25 25 14 26 26 109.2485 122.2225 116.5356 121.0186 119.6299 112.9706 116.1278 111.0089 108.627 111.0817 108.163 111.4178 106.3495 112.1445 108.6225 112.3267 108.5317 109.148 105.8057 121.8712 123.6721 114.4565 118.3405 121.9843 119.5999 120.0119 119.8562 120.1318 119.7528 120.0144 120.2263 121.9811 111.0618 126.9489 120.6672 119.2945 120.0382 120.9132 119.1534 119.9326 119.0543 120.4449 120.5004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 27 27 8 8 20 20 5 5 20 20 4 4 21 21 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 9 21 9 21 1 6 1 6 10 11 10 11 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 3 2 3 2 3 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 1.458 -177.5667 90.8363 -51.4744 -94.5455 123.1438 1.77 -178.0857 -172.6109 7.5334 -167.6637 15.506 -26.4904 156.6793 -160.0975 -40.148 76.5383 -41.2929 78.6565 -164.6572 75.3419 -164.7086 -48.0224 30.2539 -149.8933 -88.8296 91.0231 154.6241 -25.5231 -165.9123 15.1229 74.0854 -104.8795 -40.78 140.2551 -177.1275 2.9855 -0.2195 179.8935 176.8641 -4.0614 0.0727 179.1471 0.3144 -179.6248 -179.799 0.2618 -0.0188 179.6744 -179.0912 0.602 -0.2576 179.9852 179.6811 -0.0761 0.1094 179.8664 -179.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023999 0.000000 4.949535 2.238647 0.000000 2.278955 6.081388 5.250262 0.000000 2.784820 7.309871 6.602760 1.412100 0.000000 2.430197 3.687029 2.887989 2.457018 3.794473 0.000000 2.787683 2.350182 2.459716 3.767667 4.961701 1.527567 0.000000 1.217063 4.844227 4.322588 1.407750 2.471605 1.515055 2.496306 0.000000 3.383138 7.979664 7.139150 2.427873 1.452482 4.553874 5.676232 3.258769 0.000000 4.150695 9.020170 8.373007 3.669863 2.444148 5.764717 6.730605 4.354404 1.409736 0.000000 3.997843 7.989375 6.827664 2.889842 2.500697 4.615037 5.813819 3.646125 1.404697 2.440596 0.000000 4.222226 1.376022 1.208458 4.941369 6.234791 2.493495 1.497529 3.804546 6.866549 8.002303 6.775101 0.000000 5.245420 9.956616 9.206069 4.834067 3.725004 6.794340 7.738441 5.466883 2.422012 1.394470 2.803749 8.920333 0.000000 5.124342 9.039541 7.838482 4.278581 3.763664 5.858880 6.961246 4.925666 2.419295 2.800856 1.397673 7.846439 2.419047 0.000000 5.664057 9.970099 8.973011 5.084272 4.245049 6.840185 7.844819 5.709663 2.798917 2.426208 2.428191 8.855921 1.399853 1.397221 0.000000 3.101630 3.962024 2.565341 2.816868 4.137395 1.116421 2.177354 2.164559 4.618935 5.911633 4.336718 2.615426 6.774404 5.466509 6.590700 0.000000 3.209110 4.002321 3.124920 2.671693 4.051452 1.110652 2.176540 2.180958 5.026930 6.280642 5.139667 2.867639 7.389275 6.457053 7.470899 1.769705 0.000000 2.460945 2.717486 3.103327 4.007219 5.003492 2.188575 1.121045 2.616256 5.512567 6.420984 5.670731 2.150831 7.335360 6.691440 7.459679 2.668346 3.098719 0.000000 2.999361 2.510460 3.243316 4.101699 5.202974 2.193497 1.114016 2.879696 6.108036 7.070474 6.462887 2.159356 8.189208 7.674159 8.461464 3.104140 2.476417 1.754592 0.000000 3.213034 6.333266 5.202957 1.020326 2.039755 2.662562 4.144421 2.153328 2.924114 4.256749 3.064064 5.101095 5.324545 4.440384 5.405573 2.792839 2.576952 4.573740 4.540236 0.000000 2.561986 7.337566 6.945808 2.010577 1.041995 4.079810 5.009701 2.637735 2.071730 2.560086 3.332521 6.405433 3.944246 4.480769 4.729091 4.634066 4.363133 4.963077 5.065785 2.824143 0.000000 4.239323 9.247014 8.818375 3.983219 2.656782 6.090107 6.953330 4.601108 2.175692 1.087971 3.429164 8.323396 2.154305 3.888802 3.410094 6.418364 6.547905 6.641274 7.128413 4.668070 2.358370 0.000000 3.979534 7.382627 6.012012 2.614652 2.756663 3.997618 5.294350 3.343586 2.173729 3.430697 1.085865 6.097804 3.889540 2.152025 3.407007 3.549401 4.452935 5.300316 6.028017 2.517310 3.701770 4.336259 0.000000 6.020781 10.821572 10.189253 5.784695 4.593100 7.751235 8.618247 6.371093 3.410282 2.152982 3.893717 9.844237 1.089972 3.406596 2.160291 7.789046 8.355620 8.152958 9.008494 6.322962 4.641994 2.475727 4.979494 0.000000 5.831215 9.277415 7.893239 4.943614 4.647926 6.244463 7.342867 5.528523 3.406180 3.890736 2.154215 8.051965 3.407105 1.089887 2.158116 5.670344 6.842392 7.097598 8.160123 4.959510 5.439308 4.978672 2.470144 4.306938 0.000000 6.657910 10.840478 9.809464 6.150585 5.331809 7.819083 8.784271 6.735607 3.886363 3.409887 3.412734 9.737065 2.160494 2.159438 1.087446 7.500244 8.479954 8.348111 9.441830 6.440280 5.797589 4.305042 4.302146 2.487413 2.487173 0.000000 5.957894 0.995344 2.367416 6.899712 8.170181 4.457990 3.248213 5.712612 8.801468 9.881361 8.707345 1.986155 10.774136 9.716204 10.703494 4.567024 4.700854 3.617353 3.472093 7.065436 8.257051 10.157908 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.80812 -18.77220 -18.75301 -14.05744 -14.04887 -10.04228 -10.01558 -9.94538 -9.92548 -9.92505 -9.90347 -9.90305 -9.90186 -9.90183 -9.89536 -1.04058 -0.99560 -0.95211 -0.92216 -0.79478 -0.75954 -0.73711 -0.68078 -0.66970 -0.64146 -0.57843 -0.55476 -0.54405 -0.53789 -0.49300 -0.48053 -0.47045 -0.45396 -0.43470 -0.42302 -0.41235 -0.40536 -0.39641 -0.39019 -0.37805 -0.37006 -0.35943 -0.34992 -0.33722 -0.33583 -0.31793 -0.31499 -0.30429 -0.28339 -0.27977 -0.24373 -0.23454 -0.22908 -0.22700 -0.18603 -0.04710 -0.03596 -0.02996 -0.02417 0.03340 0.04318 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9.493860 4.890480 3.738281 6.971413 8.109732 5.635510 2.451166 1.409110 2.826419 9.318712 0.000000 5.191480 9.464517 8.050870 4.297620 3.766242 5.924614 7.243084 4.974047 2.448066 2.820912 1.412120 8.171349 2.438263 0.000000 5.844602 10.497788 9.255015 5.135810 4.265906 6.983328 8.218844 5.838351 2.842040 2.454577 2.458065 9.264702 1.415740 1.413299 0.000000 2.968516 4.004246 2.533702 2.965630 4.241179 1.107537 2.164011 2.151468 4.786975 6.121793 4.467041 2.630981 6.990448 5.610348 6.784942 0.000000 3.327712 4.089885 3.166847 2.574823 3.967879 1.106111 2.194435 2.192109 4.925901 6.263213 4.928830 2.929784 7.347303 6.258033 7.358131 1.771954 0.000000 2.450611 2.770379 3.082250 3.978939 4.978283 2.164705 1.108557 2.610207 5.785856 6.828395 5.984331 2.141512 7.864751 7.151740 8.020258 2.611126 3.083373 0.000000 3.268822 2.528383 3.255544 3.988330 5.112106 2.208380 1.103946 2.948229 6.225563 7.328192 6.563761 2.146032 8.524887 7.884254 8.782978 3.091289 2.499741 1.764726 0.000000 3.239808 6.236271 5.279939 1.022407 2.072163 2.612852 3.996081 2.113190 3.020914 4.329335 3.241040 5.073727 5.439274 4.626333 5.573262 3.071766 2.295311 4.486400 4.200448 0.000000 2.733302 7.400502 7.027439 2.034444 1.024677 4.156591 5.037036 2.717281 2.090018 2.619145 3.351324 6.476290 4.013913 4.523381 4.800125 4.766647 4.406200 4.969892 5.066099 2.788281 0.000000 4.576093 9.615548 9.066007 4.042028 2.661849 6.282285 7.241377 4.799559 2.185322 1.097177 3.448161 8.633285 2.177519 3.918088 3.447815 6.642694 6.600551 7.013506 7.398153 4.692085 2.423830 0.000000 3.859665 7.541579 6.071884 2.571873 2.734314 3.912004 5.345324 3.233009 2.182298 3.447240 1.094593 6.210739 3.920926 2.179100 3.448179 3.606054 4.133690 5.470627 5.989018 2.727924 3.693670 4.354590 0.000000 6.323884 11.377994 10.508633 5.848679 4.609874 7.958239 9.030825 6.568266 3.440201 2.167458 3.922312 10.281919 1.095925 3.434641 2.181446 8.020515 8.350730 8.726738 9.398997 6.422174 4.716154 2.496132 5.016800 0.000000 5.835446 9.700850 8.081748 4.950325 4.650895 6.267345 7.605642 5.535196 3.436741 3.916974 2.168761 8.364000 3.434473 1.096089 2.178249 5.773973 6.582684 7.554687 8.343355 5.164416 5.477127 5.014150 2.497162 4.345288 0.000000 6.844918 11.436095 10.118881 6.208304 5.360600 7.973323 9.201336 6.873168 3.936858 3.446706 3.450118 10.191241 2.184887 2.183277 1.094820 7.696670 8.363900 8.972093 9.809316 6.619818 5.877449 4.352032 4.352324 2.519096 2.515906 0.000000 6.019100 0.995908 2.395710 6.904861 8.171802 4.485427 3.271259 5.759168 9.028064 10.233398 8.954787 1.968616 11.235223 10.094981 11.184888 4.557886 4.757669 3.638104 3.484156 6.977285 8.305493 10.495071 8.157316 12.176666 10.243399 12.090466 0.000000 1.7697711 0.1975989 0.1875812 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5654 LenP2D= 18782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.174801352791 -722.069955350411 0.104846002381 -722.409361485390 -0.339406134980 -722.444824649262 -0.035463163872 -722.517083403680 -0.072258754418 -722.520143803308 -0.003060399628 -722.520370802303 -0.000226998995 -722.520438263801 -0.000067461498 -722.520442151464 -0.000003887663 -722.520615189984 -0.000173038520 -722.520614799261 0.000000390723 -722.520615501854 -0.000000702593 -722.520615562730 -0.000000060876 -722.520615582821 -0.000000020091 -722.520615583158 -0.000000000337 -722.520615583213 -0.000000000055 -722.520615583204 0.000000000009 -722.520615583 17 7.197136519375e+02 -3.521766715592e+03 1.162896195016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98195690e-01 3.81122992e-01 -4.12317321e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011754075 -0.065018075 0.021021713 0.018668672 -0.024972797 0.000808320 -0.006406691 0.068390313 0.015193161 0.002780051 0.008684308 -0.001326700 -0.002759416 -0.015996543 0.011440503 0.003081380 0.010706740 0.002011892 -0.008184199 -0.010396089 -0.002107327 -0.001889720 0.061317330 -0.026547324 0.007024083 -0.004513408 -0.017226993 0.001267909 -0.000825816 -0.002782100 0.005356370 0.002372385 -0.002332426 0.004679745 -0.049300079 -0.011570222 -0.007354316 -0.007021872 0.000548735 0.000783391 0.006512955 0.006564742 -0.009001697 0.002074206 0.007612551 0.000683697 -0.004589365 -0.002288472 -0.002529380 -0.001695882 0.001417251 0.002951341 0.007013314 -0.004069847 0.000899183 0.005341388 0.004817367 0.007095658 -0.000879454 -0.000945790 -0.001192762 0.009715291 -0.000530091 0.000755805 -0.003976889 -0.004544866 0.005306524 0.002979606 -0.000840304 -0.002919563 -0.002738340 0.000110007 0.000409688 0.003123744 0.002590588 -0.003994414 0.000937495 0.003350160 -0.003757263 0.002755534 -0.000374530 0.068390313 0.015631021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.533211682665 -722.533230185304 -0.000018502639 -722.533229827391 0.000000357913 -722.533230335005 -0.000000507613 -722.533230357475 -0.000000022471 -722.533230368229 -0.000000010753 -722.533230368548 -0.000000000320 -722.533230368618 -0.000000000069 -722.533230368643 -0.000000000025 -722.533230368642 0.000000000001 -722.533230369 10 7.191105969305e+02 -3.497746244268e+03 1.151244385176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.818604 -18.776204 -18.751048 -14.070927 -14.052379 -10.047660 -10.018474 -9.950531 -9.928531 -9.928062 -9.905256 -9.904790 -9.903732 -9.901934 -9.896739 -1.025137 -0.975689 -0.944949 -0.920727 -0.797713 -0.757373 -0.736386 -0.674433 -0.668900 -0.640487 -0.579098 -0.555240 -0.546217 -0.539964 -0.497180 -0.485196 -0.473285 -0.452643 -0.435248 -0.424380 -0.410121 -0.396236 -0.393920 -0.386748 -0.373689 -0.370541 -0.361607 -0.346420 -0.338384 -0.333433 -0.318913 -0.314582 -0.301509 -0.284681 -0.276293 -0.243908 -0.242194 -0.223834 -0.222177 -0.183120 -0.060156 -0.040429 -0.034913 -0.022433 0.030174 0.037598 0.061310 0.091072 0.099375 0.104221 0.108941 0.114575 0.129807 0.136103 0.144172 0.146233 0.153311 0.160193 0.163993 0.165644 0.179362 0.202897 0.208747 0.217830 0.225608 0.231909 0.238966 0.257120 0.269570 0.276153 0.285407 0.291012 0.308998 0.319875 0.324539 0.335847 0.339178 0.348172 0.356955 0.357781 0.371896 0.374357 0.382484 0.388274 0.397069 0.403888 0.407582 0.413023 0.430334 0.432592 0.446937 0.454744 0.467360 0.481484 0.488666 0.494928 0.514843 0.545311 0.562375 0.581779 0.591239 0.606416 0.616352 0.625558 0.636685 0.652988 0.654321 0.669515 0.709295 0.721169 0.729215 0.760278 0.784304 0.789861 0.797616 0.803722 0.835707 0.849708 0.863024 0.879155 0.907020 0.916372 0.938102 0.948387 0.962769 0.969937 0.987021 1.011776 1.035797 1.054040 1.104335 1.129254 1.169376 1.177312 1.199198 1.249694 1.297324 1.341392 1.375220 1.476992 1.507202 1.554309 1.673653 1.696777 22.281680 22.344541 22.432198 22.540248 22.557886 22.578570 22.637031 22.642603 22.674409 22.771783 31.432623 31.511885 41.442553 41.516284 41.543437 29.116116 29.117291 29.117521 22.046662 22.047832 15.958152 15.957835 15.956923 15.956157 15.955665 15.956336 15.956263 15.955226 15.955275 15.956346 2.510961 2.273872 2.854661 2.339123 1.815273 1.603592 1.568103 1.600486 1.678609 1.706671 1.722591 1.531696 1.538868 1.757501 1.478664 1.268996 1.423455 1.163603 1.329472 2.234467 1.757297 1.469471 1.410426 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2.859824 2.735768 2.659217 3.663339 2.898159 3.003796 3.836732 4.796329 5.168095 5.103746 57.410160 57.407061 57.404138 57.408100 57.405888 57.401315 57.391733 57.378058 57.395350 57.380994 80.087951 80.053201 105.855053 105.842904 105.844758 7.191105969305D+02 PT1846.300S 2017-12-20T14:53:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.216941 -0.415765 -0.213085 -0.417060 -0.350052 -0.546318 -0.481914 0.254593 0.454613 -0.426475 -0.354304 0.179395 -0.204089 -0.211552 -0.261926 0.269495 0.246819 0.290326 0.264808 0.315168 0.297092 0.229660 0.232529 0.228744 0.227487 0.231976 0.376776 0.00000 -10.04766 -10.01847 -9.95053 -9.92853 -9.92806 -9.90526 -9.90479 -9.90373 -9.90193 -9.89674 -1.02514 -0.97569 -0.94495 -0.92073 -0.79771 -0.75737 -0.73639 -0.67443 -0.66890 -0.64049 -0.57910 -0.55524 -0.54622 -0.53996 -0.49718 -0.48520 -0.47329 -0.45264 -0.43525 -0.42438 -0.41012 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85918 0.97512 0.85444 1.27256 1.03043 1.07287 0.43990 0.24382 0.36522 1.13238 0.85936 0.95558 0.88938 1.00244 1.20561 1.23415 0.21892 0.43840 0.47663 1.13255 0.85916 0.97763 0.85328 1.29252 1.04554 1.03585 0.45786 0.25016 0.33661 1.15917 0.83118 0.82416 0.71995 0.92103 1.04422 1.12539 0.16593 0.24534 0.35770 1.15917 0.83113 0.82191 0.76783 0.86914 1.04731 1.16003 0.11478 0.21355 0.38724 1.17422 0.81422 0.72242 0.66195 0.84916 0.89726 0.94535 0.08555 0.14419 0.23580 1.17421 0.81424 0.72661 0.63819 0.85481 0.91084 0.93316 0.06822 0.13837 0.21297 1.17459 0.81410 0.79420 0.23574 0.87701 0.83917 0.74962 0.08208 0.06090 0.11981 1.17445 0.81408 0.77288 0.31624 0.85419 0.88659 0.81712 -0.08593 -0.01184 0.00102 1.17433 0.81417 0.74652 0.54168 0.88847 0.87550 0.86805 0.08999 0.19721 0.22243 1.17433 0.81417 0.74818 0.51592 0.92133 0.86326 0.84798 0.14805 0.15661 0.15543 1.17472 0.81398 0.81231 0.23594 0.84155 0.81468 0.75643 0.09310 0.09898 0.16441 1.17443 0.81417 0.75761 0.51275 0.90913 0.86019 0.82993 0.11783 0.11661 0.10392 1.17443 0.81415 0.75696 0.51983 0.89285 0.86608 0.83936 -0.01624 0.17308 0.18631 1.17439 0.81422 0.75193 0.52263 0.90798 0.85567 0.84916 0.12340 0.08689 0.17806 0.50173 0.21911 0.51156 0.26225 0.49708 0.20516 0.50638 0.23671 0.49241 0.19014 0.49373 0.19909 0.51468 0.26373 0.51481 0.25192 0.51627 0.26035 0.51626 0.26164 0.51581 0.25680 0.47261 0.14842 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.246056 -0.412849 -0.241170 -0.394063 -0.372087 -0.530114 -0.471613 0.252766 0.461202 -0.418327 -0.345265 0.193898 -0.196567 -0.206800 -0.264328 0.279167 0.226190 0.297759 0.256908 0.317457 0.307185 0.221590 0.233263 0.223380 0.222101 0.227396 0.378976 0.00000 3.64730038e-01 3.98713776e-01 -9.50338348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9271 1.0134 -2.4155 2.7787 -76.2980 -91.5293 -85.8613 1.1752 -3.2243 2.2237 8.2649 -6.9664 -1.2985 1.1752 -3.2243 2.2237 72.7799 3.3261 -24.6448 -25.5671 -31.3298 21.2830 4.0134 -2.9765 -16.9236 -30.8971 -5118.4321 -481.8444 -455.0410 162.2051 11.9457 104.2257 -72.9940 -81.7960 -80.4836 -1224.4267 -1096.6343 -132.6657 -33.5931 -48.7889 4.8201 0 -722.5332304 4.071E-9 1.354E-5 6.1447453,-5.179363,-0.9653822,0.8737303,-2.3971965,1.6532453 C01 [X(C10H12N2O3)] 0.36473 0.3987138 -0.9503383 @ -0.000007861 0.000033894 -0.000011978 -0.000010977 0.000007594 0.000005980 0.000000336 -0.000010362 -0.000004790 -0.000045286 0.000039456 0.000026483 0.000007699 -0.000008744 -0.000026259 -0.000005442 -0.000005836 0.000003820 -0.000014235 0.000009942 -0.000016060 0.000032556 -0.000065419 -0.000006804 0.000007628 0.000017725 -0.000000811 -0.000005990 -0.000001434 -0.000002522 -0.000002742 0.000002011 0.000006578 0.000017727 -0.000000191 0.000018953 0.000002302 -0.000002887 -0.000006594 -0.000001048 -0.000001384 0.000001987 0.000001718 0.000003938 -0.000001965 0.000004808 -0.000000430 0.000003343 -0.000001749 -0.000001466 0.000003490 0.000000111 -0.000003192 0.000001839 0.000002045 0.000001941 0.000002185 0.000009022 -0.000000199 -0.000001966 0.000009235 -0.000009378 0.000016665 -0.000000124 0.000004808 -0.000006090 0.000003241 -0.000003257 -0.000001915 0.000000002 0.000001492 -0.000002863 -0.000000291 -0.000001112 0.000000245 -0.000000584 -0.000000742 -0.000001394 -0.000002100 -0.000006768 0.000000442 196.11859999999996 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232130 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26652.inp" -scrdir="/scratch/" chk=000232130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232130 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000089 0.000027 0.058050 0.022759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.8580199533 174 408 174 55 55 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 27 27 27 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147208 0.000000 4.889382 2.321205 0.000000 2.326137 6.101644 5.308494 0.000000 2.813949 7.327981 6.641591 1.402585 0.000000 2.467668 3.755159 2.894534 2.462546 3.791290 0.000000 2.882544 2.403850 2.476838 3.730600 4.928344 1.538716 0.000000 1.264133 4.930227 4.328367 1.396115 2.450430 1.531288 2.530209 0.000000 3.516298 8.240431 7.303718 2.444564 1.425412 4.635639 5.853742 3.332445 0.000000 4.417984 9.409367 8.614777 3.719333 2.444261 5.927701 7.023834 4.517611 1.421074 0.000000 4.017739 8.277562 6.978445 2.888627 2.486887 4.639892 5.992259 3.650773 1.418193 2.453906 0.000000 4.259922 1.401253 1.251653 4.975733 6.260689 2.532589 1.513496 3.852690 7.083443 8.321487 7.000679 0.000000 5.503057 10.460146 9.493861 4.890481 3.738281 6.971413 8.109732 5.635510 2.451166 1.409110 2.826420 9.318712 0.000000 5.191480 9.464518 8.050871 4.297620 3.766242 5.924615 7.243083 4.974048 2.448066 2.820912 1.412120 8.171350 2.438263 0.000000 5.844602 10.497788 9.255015 5.135810 4.265906 6.983328 8.218843 5.838351 2.842040 2.454577 2.458066 9.264702 1.415741 1.413298 0.000000 2.968516 4.004246 2.533702 2.965630 4.241180 1.107537 2.164010 2.151468 4.786976 6.121793 4.467041 2.630981 6.990449 5.610349 6.784942 0.000000 3.327712 4.089885 3.166848 2.574823 3.967879 1.106112 2.194435 2.192109 4.925901 6.263213 4.928829 2.929784 7.347303 6.258033 7.358131 1.771954 0.000000 2.450612 2.770379 3.082249 3.978939 4.978284 2.164705 1.108557 2.610207 5.785857 6.828395 5.984331 2.141512 7.864751 7.151740 8.020259 2.611126 3.083374 0.000000 3.268822 2.528383 3.255544 3.988330 5.112107 2.208380 1.103947 2.948228 6.225564 7.328192 6.563761 2.146032 8.524887 7.884254 8.782978 3.091289 2.499742 1.764726 0.000000 3.239808 6.236271 5.279939 1.022407 2.072163 2.612853 3.996080 2.113190 3.020914 4.329335 3.241040 5.073727 5.439274 4.626334 5.573262 3.071766 2.295311 4.486401 4.200448 0.000000 2.733302 7.400503 7.027439 2.034444 1.024677 4.156592 5.037036 2.717282 2.090018 2.619145 3.351325 6.476290 4.013912 4.523381 4.800125 4.766647 4.406200 4.969893 5.066099 2.788282 0.000000 4.576093 9.615548 9.066007 4.042029 2.661848 6.282285 7.241377 4.799559 2.185322 1.097177 3.448162 8.633285 2.177518 3.918088 3.447815 6.642694 6.600551 7.013507 7.398153 4.692085 2.423830 0.000000 3.859665 7.541579 6.071884 2.571873 2.734314 3.912004 5.345323 3.233009 2.182298 3.447240 1.094593 6.210739 3.920926 2.179100 3.448179 3.606054 4.133689 5.470627 5.989018 2.727924 3.693670 4.354590 0.000000 6.323884 11.377995 10.508634 5.848680 4.609874 7.958239 9.030825 6.568267 3.440201 2.167458 3.922313 10.281920 1.095925 3.434641 2.181447 8.020516 8.350730 8.726739 9.398998 6.422175 4.716154 2.496132 5.016801 0.000000 5.835446 9.700850 8.081748 4.950326 4.650896 6.267345 7.605642 5.535197 3.436741 3.916974 2.168761 8.364001 3.434474 1.096089 2.178249 5.773974 6.582684 7.554688 8.343355 5.164416 5.477127 5.014150 2.497162 4.345289 0.000000 6.844917 11.436095 10.118881 6.208304 5.360600 7.973323 9.201335 6.873168 3.936857 3.446705 3.450118 10.191241 2.184887 2.183276 1.094819 7.696669 8.363900 8.972093 9.809316 6.619818 5.877449 4.352032 4.352324 2.519097 2.515906 0.000000 6.019100 0.995908 2.395709 6.904860 8.171802 4.485426 3.271259 5.759167 9.028064 10.233398 8.954787 1.968616 11.235222 10.094980 11.184888 4.557885 4.757669 3.638104 3.484156 6.977285 8.305493 10.495070 8.157316 12.176666 10.243398 12.090465 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,10,11,6,7,9,8,12,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5;s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s7;s4;s5;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7697712 0.1975989 0.1875812 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= 6555 NPrTT= 33762 LenC2= 5654 LenP2D= 18782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.63D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.175997651565 -721.972920643563 0.203077008003 -722.413468978183 -0.440548334620 -722.433432484633 -0.019963506450 -722.520236078030 -0.086803593397 -722.532285055200 -0.012048977171 -722.533045036931 -0.000759981731 -722.533208984922 -0.000163947991 -722.533226525587 -0.000017540665 -722.533217927199 0.000008598388 -722.533216748809 0.000001178390 -722.533218212217 -0.000001463408 -722.533218214127 -0.000000001910 -722.533218230092 -0.000000015965 -722.533218233135 -0.000000003043 -722.533218233163 -0.000000000028 -722.533218233181 -0.000000000017 -722.533218233189 -0.000000000008 -722.533218233 18 7.191106937274e+02 -3.497746431771e+03 1.151244499857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595641. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 2.54D+02 8.35D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 7.34D+01 2.37D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 3.33D-01 5.80D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.48D-04 1.32D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 1.90D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.90D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 6.54D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.710 4.508 125.907 -13.836 5.180 84.033 269.069 13.573 265.783 -35.761 20.510 164.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140S 2017-12-20T14:58:27.000+01:00 -18.81861 -18.77621 -18.75104 -14.07093 -14.05238 -10.04766 -10.01847 -9.95053 -9.92853 -9.92806 -9.90525 -9.90478 -9.90373 -9.90193 -9.89674 -1.02514 -0.97569 -0.94495 -0.92073 -0.79771 -0.75737 -0.73638 -0.67443 -0.66890 -0.64049 -0.57910 -0.55524 -0.54622 -0.53996 -0.49718 -0.48519 -0.47329 -0.45264 -0.43524 -0.42438 -0.41012 -0.39624 -0.39392 -0.38675 -0.37369 -0.37054 -0.36161 -0.34642 -0.33838 -0.33343 -0.31891 -0.31458 -0.30151 -0.28468 -0.27629 -0.24391 -0.24219 -0.22383 -0.22217 -0.18312 -0.06016 -0.04043 -0.03491 -0.02243 0.03018 0.03760 0.06132 0.09108 0.09938 0.10422 0.10894 0.11458 0.12980 0.13610 0.14417 0.14623 0.15332 0.16019 0.16400 0.16564 0.17936 0.20291 0.20875 0.21783 0.22561 0.23190 0.23899 0.25713 0.26957 0.27618 0.28541 0.29102 0.30900 0.31989 0.32455 0.33586 0.33918 0.34813 0.35696 0.35779 0.37189 0.37436 0.38249 0.38828 0.39706 0.40389 0.40760 0.41303 0.43034 0.43261 0.44694 0.45475 0.46736 0.48148 0.48866 0.49492 0.51484 0.54535 0.56238 0.58180 0.59124 0.60642 0.61636 0.62556 0.63669 0.65302 0.65433 0.66952 0.70931 0.72117 0.72922 0.76028 0.78430 0.78986 0.79761 0.80372 0.83571 0.84971 0.86302 0.87916 0.90703 0.91637 0.93810 0.94839 0.96277 0.96994 0.98703 1.01178 1.03581 1.05405 1.10434 1.12925 1.16936 1.17731 1.19919 1.24968 1.29733 1.34138 1.37522 1.47699 1.50720 1.55432 1.67366 1.69677 22.28168 22.34454 22.43220 22.54025 22.55789 22.57857 22.63703 22.64260 22.67441 22.77179 31.43262 31.51189 41.44255 41.51628 41.54345 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.246093 -0.412850 -0.241180 -0.394049 -0.372051 -0.529997 -0.471645 0.252724 0.461134 -0.418399 -0.345093 0.193900 -0.196519 -0.206800 -0.264384 0.279145 0.226168 0.297757 0.256925 0.317459 0.307177 0.221616 0.233204 0.223364 0.222092 0.227417 0.378980 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 O O O N N C C C C C C C C C C -0.246093 -0.033871 -0.241180 -0.076590 -0.064874 -0.024684 0.083037 0.252724 0.461134 -0.196783 -0.111889 0.193900 0.026845 0.015292 -0.036967 0.00000 -3.23235767e-01 -3.49339792e-01 9.84248235e-01 1.81709628e+02 4.50770405e+00 1.25906506e+02 -1.38358077e+01 5.18003666e+00 8.40333335e+01 -7.8281 -3.5538 -0.0005 0.0005 0.0006 5.0395 16.5579 28.9299 36.6605 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 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 16.0344 28.9220 36.6488 45.6725 67.4347 86.4904 131.3353 184.1143 218.5345 241.5713 280.0738 301.3236 406.0149 426.5627 437.9936 489.8921 510.9308 516.4946 538.4948 570.9812 610.4963 617.1229 637.2254 649.5955 692.4461 711.1611 756.9864 795.8051 822.3125 829.3174 879.0890 886.3058 941.7631 960.0908 980.5883 981.9868 1010.5949 1022.4873 1038.8230 1079.7653 1092.0001 1121.1223 1168.1878 1170.9497 1182.3113 1215.2146 1242.6646 1264.6196 1294.2323 1314.9378 1332.9346 1377.8254 1384.4622 1432.0747 1441.4864 1450.0195 1452.8700 1485.5943 1497.8933 1601.4291 1616.4937 1632.9231 1663.6343 2992.1362 3000.2495 3045.6974 3073.4870 3118.1242 3128.8924 3141.5285 3154.4778 3168.9274 3501.9678 3513.4248 3522.0670 5.5609 7.9958 4.3843 7.5757 4.6992 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