Gaussian 09 GINC-KIMIK2024 CBGUSER 000146917 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.0944 0 1 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31747.inp" -scrdir="/scratch/" chk=000146917.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 8 5 8 9 9 10 20 9 11 6 12 13 7 14 15 8 16 17 11 18 19 21 22 1.2223 1.4462 1.4068 1.3571 1.3598 1.4316 1.0121 1.308 1.4963 1.5131 1.0958 1.0941 1.5225 1.0935 1.0972 1.5106 1.0944 1.0927 1.5367 1.0939 1.0938 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 9 9 10 9 2 2 2 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 2 2 2 3 3 3 3 11 11 18 4 4 4 10 10 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 9 10 20 20 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 2 7 7 3 4 4 11 18 19 18 19 19 10 21 22 21 22 22 111.5743 123.2169 125.1866 110.0862 126.4537 123.4592 103.7993 103.7011 107.9666 111.7041 111.7099 112.7179 108.8933 103.5865 112.9488 109.8116 112.983 109.4469 107.9891 103.2129 111.5648 111.8642 108.7778 111.0548 110.1533 128.1066 124.7362 107.12 121.2339 121.7595 117.0066 101.2289 111.4778 111.5409 111.4935 111.5275 109.4019 107.8772 109.3642 109.4203 110.9426 110.954 108.2637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 20 20 9 9 9 20 20 20 11 11 9 9 9 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 17 3 3 3 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 12 13 6 12 13 1 7 1 7 3 4 3 4 2 4 2 4 11 18 19 11 18 19 2 3 10 21 22 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 4 21 22 4 21 22 4 21 22 20.0762 -98.5645 141.736 -161.5567 79.8026 -39.897 177.7177 -0.1239 -0.6107 -178.4523 -178.1918 1.8582 -0.0499 -179.9999 179.8142 -0.2335 0.1355 -179.9122 0.3814 -118.2737 119.1038 -179.9284 61.4165 -61.206 179.9008 -0.0512 0.2938 -120.4665 121.1007 -31.368 -153.9534 85.4482 84.6595 -37.9259 -158.5243 -152.3475 85.0671 -35.5313 31.1651 -85.4714 150.627 153.7278 37.0912 -86.8103 -85.907 157.4564 33.5549 162.3559 -19.7108 -79.0502 98.8831 42.3371 -139.7296 -0.4075 119.36 -120.2504 118.2363 -121.9962 -1.6065 -119.1396 0.6279 121.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3758 LenP2D= 13413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.35D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00519 0.00997 0.01458 0.01576 0.01835 0.02073 0.02413 0.02616 0.03373 0.04182 0.04389 0.04692 0.05023 0.05376 0.05653 0.05692 0.06051 0.06086 0.07089 0.07567 0.08303 0.08558 0.08616 0.08942 0.10066 0.11119 0.11239 0.11630 0.13329 0.21589 0.22407 0.23430 0.24292 0.25659 0.28387 0.28526 0.29333 0.29477 0.31084 0.32540 0.34010 0.34165 0.34190 0.34222 0.34281 0.34352 0.34376 0.34408 0.34497 0.34831 0.35744 0.38598 0.40542 0.43407 0.46170 0.51517 0.59328 0.64197 0.88423 RFO step: Lambda=-3.73358759D-07. 1 2 0.00103766 0.00000086 0.00000262 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D60 D61 D62 2.39458 2.80795 2.64460 2.66079 2.62014 2.78967 1.93297 2.49826 2.84475 2.93453 2.08975 2.08012 2.93033 2.08230 2.08629 2.89440 2.09172 2.08157 2.99208 2.09120 2.09116 2.08830 2.08836 1.97992 2.10638 2.19541 1.90049 2.14034 2.24232 1.83269 1.79683 1.91129 1.91418 1.96664 1.99304 1.87987 1.82286 1.94977 1.91611 1.97184 1.91788 1.88498 1.82371 1.95898 1.99408 1.88899 1.92181 1.87404 2.19087 2.21611 1.87609 2.09541 2.13487 2.05290 1.76649 1.94570 1.94570 1.95826 1.95780 1.88924 1.87221 1.90851 1.90817 1.94842 1.94882 1.87747 0.29806 -1.79775 2.42604 -2.89850 1.28887 -0.77052 3.10812 -0.01728 0.02480 -3.10059 -3.10967 0.03438 -0.03025 3.11380 -3.13784 0.00141 0.01260 -3.13134 -0.00127 -2.08639 2.08332 3.13081 1.04568 -1.06778 3.13843 -0.00076 -0.00014 -2.11592 2.11593 -0.44588 -2.58291 1.60962 1.61137 -0.52566 -2.61632 -2.51966 1.62649 -0.46417 0.44393 -1.59900 2.54523 2.56646 0.52353 -1.61543 -1.61035 2.62990 0.49095 2.88471 -0.27338 -1.30785 1.81724 0.73580 -2.42229 0.00086 2.09131 -2.08941 2.07698 -2.11575 -0.01329 -2.07506 0.01540 2.11785 0.00003 0.00001 0.00024 0.00013 0.00011 0.00013 -0.00003 0.00013 -0.00001 0.00009 0.00004 0.00004 0.00001 0.00001 0.00002 0.00011 0.00003 0.00004 0.00010 0.00004 0.00004 0.00003 0.00003 0.00002 -0.00011 0.00009 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00012 -0.00008 0.00007 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00033 0.00008 0.00014 0.00022 -0.00012 0.00017 0.00022 0.00025 0.00007 0.00012 0.00014 0.00008 0.00009 0.00023 0.00003 0.00009 0.00005 0.00014 0.00015 0.00011 0.00013 0.00015 -0.00024 0.00007 0.00015 0.00010 -0.00025 0.00014 0.00011 0.00017 -0.00021 0.00019 -0.00004 -0.00020 0.00020 -0.00013 0.00002 -0.00006 -0.00003 0.00000 0.00015 0.00026 -0.00007 0.00002 -0.00027 -0.00009 -0.00019 0.00020 -0.00003 0.00022 0.00000 -0.00022 -0.00004 0.00014 0.00014 -0.00004 -0.00005 -0.00013 -0.00003 0.00012 0.00010 -0.00009 -0.00006 -0.00003 -0.00042 -0.00078 -0.00051 -0.00080 -0.00115 -0.00088 0.00040 -0.00033 0.00080 0.00007 0.00017 0.00026 -0.00025 -0.00016 0.00015 0.00007 0.00046 0.00037 -0.00014 -0.00013 -0.00016 -0.00046 -0.00045 -0.00048 -0.00004 0.00004 -0.00013 -0.00007 -0.00016 0.00096 0.00097 0.00105 0.00132 0.00133 0.00141 0.00117 0.00118 0.00125 -0.00116 -0.00140 -0.00143 -0.00122 -0.00146 -0.00149 -0.00128 -0.00152 -0.00156 0.00019 0.00093 0.00058 0.00132 0.00033 0.00107 0.00016 0.00024 0.00009 0.00028 0.00036 0.00021 0.00004 0.00012 -0.00003 -0.00002 0.00002 0.00022 0.00010 0.00006 0.00005 0.00002 0.00008 -0.00026 0.00010 0.00002 0.00003 -0.00009 -0.00004 -0.00006 0.00013 0.00002 0.00005 0.00025 -0.00001 -0.00001 -0.00003 -0.00003 0.00014 -0.00025 0.00009 -0.00029 0.00019 0.00010 -0.00008 0.00009 0.00015 0.00012 -0.00019 0.00004 -0.00017 0.00005 -0.00009 -0.00002 -0.00020 0.00014 0.00012 0.00034 -0.00001 0.00011 -0.00014 -0.00009 -0.00022 -0.00010 0.00031 -0.00020 -0.00001 -0.00025 0.00026 0.00011 -0.00023 -0.00032 0.00026 0.00017 -0.00001 0.00000 -0.00021 -0.00022 0.00017 0.00018 0.00007 -0.00021 -0.00010 -0.00005 -0.00053 -0.00043 -0.00038 -0.00027 -0.00033 0.00008 0.00002 -0.00028 -0.00031 -0.00065 -0.00068 -0.00006 -0.00004 0.00032 0.00034 -0.00005 -0.00032 0.00007 -0.00046 -0.00072 -0.00034 0.00013 0.00011 -0.00013 -0.00022 -0.00004 0.00066 0.00092 0.00084 0.00080 0.00106 0.00097 0.00044 0.00070 0.00062 -0.00080 -0.00083 -0.00061 -0.00098 -0.00102 -0.00080 -0.00087 -0.00090 -0.00068 0.00064 0.00070 0.00074 0.00080 0.00035 0.00041 0.00011 -0.00005 0.00028 0.00002 -0.00014 0.00019 0.00034 0.00018 0.00050 -0.00001 -0.00009 0.00055 0.00018 0.00019 0.00027 -0.00010 0.00025 -0.00004 0.00035 0.00009 0.00014 0.00005 0.00004 0.00004 0.00036 0.00005 0.00015 0.00029 0.00013 0.00013 0.00008 0.00010 0.00029 -0.00049 0.00017 -0.00014 0.00029 -0.00016 0.00006 0.00020 0.00032 -0.00009 0.00000 0.00000 -0.00037 0.00026 -0.00022 0.00000 -0.00026 0.00010 0.00012 0.00049 0.00025 0.00004 -0.00012 -0.00036 -0.00031 -0.00028 0.00052 -0.00022 0.00021 -0.00025 0.00004 0.00007 -0.00009 -0.00018 0.00022 0.00012 -0.00013 -0.00004 -0.00009 -0.00012 0.00008 0.00012 0.00003 -0.00063 -0.00088 -0.00056 -0.00132 -0.00158 -0.00126 0.00012 -0.00067 0.00089 0.00009 -0.00011 -0.00005 -0.00090 -0.00084 0.00009 0.00003 0.00077 0.00072 -0.00019 -0.00044 -0.00008 -0.00092 -0.00117 -0.00082 0.00009 0.00015 -0.00026 -0.00029 -0.00020 0.00162 0.00189 0.00188 0.00211 0.00239 0.00238 0.00161 0.00188 0.00187 -0.00196 -0.00223 -0.00205 -0.00220 -0.00248 -0.00229 -0.00215 -0.00243 -0.00224 0.00083 0.00163 0.00132 0.00212 0.00068 0.00148 0.00027 0.00018 0.00037 0.00030 0.00022 0.00040 0.00038 0.00029 0.00048 2.39457 2.80786 2.64514 2.66097 2.62034 2.78994 1.93287 2.49850 2.84471 2.93488 2.08985 2.08026 2.93038 2.08234 2.08632 2.89476 2.09177 2.08172 2.99237 2.09133 2.09129 2.08839 2.08845 1.98021 2.10589 2.19558 1.90035 2.14063 2.24217 1.83275 1.79703 1.91161 1.91409 1.96664 1.99304 1.87950 1.82313 1.94955 1.91611 1.97157 1.91799 1.88510 1.82420 1.95923 1.99413 1.88887 1.92145 1.87372 2.19058 2.21663 1.87586 2.09561 2.13462 2.05295 1.76656 1.94561 1.94553 1.95848 1.95792 1.88910 1.87217 1.90842 1.90805 1.94850 1.94894 1.87750 0.29743 -1.79864 2.42548 -2.89983 1.28729 -0.77178 3.10824 -0.01794 0.02569 -3.10050 -3.10978 0.03433 -0.03115 3.11296 -3.13775 0.00144 0.01337 -3.13062 -0.00146 -2.08684 2.08324 3.12989 1.04451 -1.06860 3.13852 -0.00062 -0.00039 -2.11620 2.11572 -0.44426 -2.58102 1.61150 1.61349 -0.52327 -2.61394 -2.51806 1.62837 -0.46230 0.44197 -1.60124 2.54318 2.56426 0.52105 -1.61772 -1.61250 2.62748 0.48871 2.88554 -0.27176 -1.30653 1.81937 0.73648 -2.42082 0.00113 2.09150 -2.08905 2.07728 -2.11553 -0.01289 -2.07468 0.01569 2.11833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000043 0.004951 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.107774e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 8 5 8 9 9 10 20 9 11 6 12 13 7 14 15 8 16 17 11 18 19 21 22 1.2672 1.4859 1.3995 1.408 1.3865 1.4762 1.0229 1.322 1.5054 1.5529 1.1058 1.1008 1.5507 1.1019 1.104 1.5317 1.1069 1.1015 1.5833 1.1066 1.1066 1.1051 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 8 9 9 10 9 2 2 2 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 2 2 2 3 3 3 3 11 11 18 4 4 4 10 10 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 9 10 20 20 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 2 7 7 3 4 4 11 18 19 18 19 19 10 21 22 21 22 22 113.4411 120.6867 125.788 108.8898 122.6323 128.4756 105.0056 102.9507 109.509 109.6746 112.6801 114.1929 107.7085 104.4425 111.7134 109.785 112.9778 109.8865 108.0014 104.4909 112.2412 114.2525 108.231 110.1118 107.3745 125.5274 126.9736 107.4918 120.0579 122.3192 117.6227 101.2123 111.4803 111.4806 112.2001 112.1738 108.2454 107.2696 109.3495 109.33 111.6362 111.6591 107.5711 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 20 20 9 9 9 20 20 20 11 11 9 9 9 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 17 3 3 3 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 6 12 13 6 12 13 1 7 1 7 3 4 3 4 2 4 2 4 11 18 19 11 18 19 2 3 10 21 22 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 4 21 22 4 21 22 4 21 17.0773 -103.0036 139.0018 -166.072 73.8471 -44.1475 178.0821 -0.9899 1.421 -177.6509 -178.1708 1.97 -1.7332 178.4076 -179.7851 0.0806 0.7217 -179.4126 -0.0727 -119.5416 119.3657 179.3821 59.9133 -61.1795 179.8186 -0.0438 -0.0078 -121.2332 121.2338 -25.5469 -147.9899 92.2242 92.3248 -30.1183 -149.9041 -144.3659 93.1911 -26.5948 25.4353 -91.6161 145.8308 147.0474 29.996 -92.5571 -92.2662 150.6824 28.1293 165.2816 -15.6638 -74.9342 104.1204 42.1582 -138.7872 0.0492 119.8235 -119.7146 119.0021 -121.2236 -0.7617 -118.8922 0.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.0944 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365545 0.000000 2.774651 2.367391 0.000000 4.249445 2.328359 2.274930 0.000000 3.545569 1.446233 3.711590 2.839765 0.000000 3.545711 2.327614 4.656085 4.238521 1.513126 0.000000 2.424926 2.347823 4.335520 4.651865 2.385353 1.522500 0.000000 1.222348 1.406838 2.872901 3.643422 2.359463 2.377241 1.510595 0.000000 2.946898 1.357091 1.359804 1.308014 2.466501 3.620680 3.667562 2.453817 0.000000 4.179987 3.578184 1.431595 2.451980 4.746640 5.874999 5.716898 4.285581 2.288153 0.000000 4.925462 3.529494 2.295152 1.496328 4.297894 5.642377 5.868741 4.642999 2.209881 1.536708 0.000000 4.040592 2.066438 4.110767 3.096664 1.095835 2.171892 2.850783 2.915742 2.888901 5.053319 4.518094 0.000000 4.358548 2.111616 4.024181 2.630555 1.094083 2.182944 3.333720 3.231311 2.698463 4.827937 4.101664 1.781661 0.000000 4.477684 3.276878 5.640030 5.021333 2.185271 1.093451 2.194013 3.331175 4.542546 6.824815 6.479119 2.435436 2.727019 0.000000 3.876111 2.787758 4.922053 4.517545 2.149138 1.097205 2.152718 2.828873 3.944185 6.095662 5.864594 3.050217 2.390224 1.772157 0.000000 2.870117 2.914838 4.810236 5.122025 2.856921 2.177273 1.094385 2.131638 4.173385 6.169614 6.326010 2.911644 3.909326 2.438269 3.048880 0.000000 2.700485 3.210827 4.977304 5.510174 3.318372 2.179668 1.092655 2.159110 4.467140 6.385068 6.662643 3.898114 4.136676 2.735051 2.369765 1.793195 0.000000 4.616619 4.250304 2.095882 3.190639 5.426852 6.577069 6.285323 4.847377 3.030597 1.093860 2.188557 5.559080 5.618056 7.478631 6.922253 6.583330 6.992208 0.000000 4.623984 4.257271 2.096574 3.197168 5.448124 6.464659 6.303282 4.853084 3.036580 1.093766 2.188909 5.903092 5.436946 7.472110 6.522072 6.874123 6.839570 1.785424 0.000000 2.148737 2.687280 1.012115 3.232180 4.128981 4.802586 4.172625 2.663518 2.123426 2.161380 3.281655 4.560839 4.612142 5.809065 5.062772 4.621888 4.665581 2.576697 2.576503 0.000000 5.635275 4.204005 3.049102 2.127263 4.860342 6.152916 6.521324 5.337045 2.954216 2.182681 1.095214 5.212808 4.451174 7.000581 6.203106 7.095983 7.239890 2.934184 2.329560 3.989268 0.000000 5.639591 4.209419 3.055500 2.127927 4.849956 6.283736 6.517203 5.343854 2.958927 2.182776 1.095150 4.835656 4.681917 7.021347 6.633086 6.829661 7.396234 2.329320 2.929364 3.995987 1.774999 0.000000 2.4713119 0.8075987 0.6241203 -9.98573 -9.93520 -9.92343 -9.90916 -9.90890 -9.90833 -0.98930 -0.93317 -0.88094 -0.78263 -0.75351 -0.67383 -0.66340 -0.58698 -0.57642 -0.54323 -0.51932 -0.47142 -0.45402 -0.43642 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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 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 -18.75260 -14.04674 -14.00220 -13.95644 -10.00973 -9.98573 -9.93520 -9.92343 -9.90916 -9.90890 -9.90833 -0.98930 -0.93317 -0.88094 -0.78263 -0.75351 -0.67383 -0.66340 -0.58698 -0.57642 -0.54323 -0.51932 -0.47142 -0.45402 -0.43642 -0.42505 -0.41094 -0.39435 -0.38228 -0.37021 -0.36347 -0.35190 -0.33355 -0.33311 -0.32531 -0.31510 -0.30498 -0.22360 -0.21920 -0.20663 -0.16478 -0.04261 0.04628 0.07255 0.07893 0.09352 0.10797 0.11032 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-0.09530 0.15034 -0.04147 0.01376 -0.06310 -0.07775 -0.01294 -0.13933 -0.01925 0.01119 -0.03380 0.02189 0.00614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13242 0.85927 0.96943 0.83820 1.30850 1.07481 1.03211 0.42563 0.21298 0.37202 1.15909 0.83105 0.82912 0.64773 0.98666 0.98664 1.16416 0.07155 0.05798 0.41640 1.15901 0.83126 0.81973 0.68164 0.95330 0.98790 1.22482 0.11159 0.19110 0.48651 1.15978 0.83032 0.87927 0.76661 0.87620 1.07197 0.96551 -0.01511 0.29891 0.31276 1.17424 0.81425 0.73719 0.60663 0.86444 0.83731 0.96948 0.05898 0.08704 0.23342 1.17421 0.81425 0.72446 0.61230 0.88987 0.87845 0.92951 0.11387 0.09352 0.21909 1.17418 0.81418 0.72654 0.63177 0.89289 0.88622 0.93769 0.14920 0.07648 0.24472 1.17452 0.81407 0.79302 0.22484 0.90700 0.86156 0.73585 0.08822 0.07244 0.16427 1.17429 0.81435 0.78563 0.11482 0.87092 0.89279 0.83916 -0.06439 0.10908 0.17657 1.17425 0.81424 0.73542 0.59137 0.79799 0.90874 0.96223 0.05474 0.11639 0.23343 1.17430 0.81418 0.73624 0.62851 0.84179 0.85185 0.96026 0.11344 0.11023 0.25177 0.51832 0.24565 0.51370 0.21358 0.51677 0.24538 0.51691 0.24795 0.51252 0.23594 0.51338 0.22667 0.52226 0.25152 0.52222 0.25124 0.48079 0.16378 0.51987 0.25330 0.51986 0.25279 -0.9437 -0.4557 0.0212 1.0482 -52.9132 -73.3744 -63.7931 9.2481 -0.6404 0.1627 10.4470 -10.0142 -0.4329 9.2481 -0.6404 0.1627 2.3081 -0.2682 0.6404 1.3542 2.4615 0.1078 -2.7626 1.5724 -0.9783 0.9215 -1617.0689 -599.8912 -98.5552 -11.6132 -0.7769 37.2686 1.2816 -1.0835 0.2955 -387.8738 -287.4679 -108.1860 -2.8536 -1.4605 -5.5549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371734 0.000000 2.759823 2.420880 0.000000 4.278933 2.391793 2.317308 0.000000 3.628799 1.485904 3.784536 2.877930 0.000000 3.662089 2.377734 4.772275 4.335900 1.552885 0.000000 2.507244 2.364948 4.408912 4.730890 2.452991 1.550666 0.000000 1.267157 1.399461 2.921822 3.698143 2.412644 2.437035 1.531652 0.000000 2.961394 1.408029 1.386520 1.322020 2.515141 3.718743 3.737984 2.499133 0.000000 4.210795 3.666557 1.476231 2.487632 4.834487 6.020325 5.828854 4.374900 2.329594 0.000000 4.974671 3.614487 2.365419 1.505378 4.353235 5.763161 5.972435 4.728207 2.245985 1.583341 0.000000 4.179871 2.127983 4.174586 3.063081 1.105849 2.226803 3.003080 3.025680 2.911153 5.105205 4.502333 0.000000 4.391247 2.126245 4.058562 2.659974 1.100753 2.241455 3.380779 3.248893 2.714854 4.878229 4.134002 1.781875 0.000000 4.573429 3.304477 5.721221 5.088218 2.211734 1.101907 2.225494 3.367769 4.608146 6.931951 6.561275 2.445320 2.826070 0.000000 4.070148 2.898061 5.133055 4.684403 2.188819 1.104015 2.188170 2.955042 4.120769 6.338133 6.070223 3.080741 2.423906 1.784645 0.000000 2.923493 2.975731 4.895990 5.246185 2.992183 2.220161 1.106889 2.152197 4.276819 6.299106 6.463903 3.164215 4.041510 2.457134 3.079310 0.000000 2.772138 3.219068 5.034390 5.584852 3.388715 2.240790 1.101521 2.172457 4.528364 6.484325 6.761388 4.054184 4.176201 2.837176 2.430123 1.779532 0.000000 4.650966 4.354904 2.144822 3.246367 5.535781 6.727944 6.408963 4.946491 3.089324 1.106616 2.248475 5.640856 5.698663 7.580273 7.167032 6.722740 7.101102 0.000000 4.664717 4.352006 2.144807 3.245335 5.545986 6.633401 6.426937 4.955177 3.088139 1.106593 2.248126 5.964569 5.485120 7.614114 6.796304 7.009101 6.949151 1.793305 0.000000 2.058713 2.667416 1.022884 3.261884 4.145613 4.847370 4.168023 2.638216 2.120919 2.259326 3.376339 4.594937 4.591699 5.819275 5.208315 4.614876 4.644517 2.685994 2.691885 0.000000 5.703629 4.295375 3.133711 2.142370 4.913396 6.288822 6.636050 5.436645 2.999904 2.240192 1.105083 5.182838 4.470764 7.109195 6.426989 7.244368 7.352095 2.999838 2.408498 4.106054 0.000000 5.691498 4.296723 3.133157 2.142140 4.900039 6.386093 6.617171 5.427436 2.999739 2.240503 1.105110 4.806968 4.726972 7.071223 6.813940 6.967695 7.493613 2.409383 3.000439 4.101771 1.783209 0.000000 2.3771692 0.7806916 0.6011129 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3746 LenP2D= 13293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -511.921067909536 -511.993319073641 -0.072251164105 -512.073810168176 -0.080491094536 -511.669596107528 0.404214060649 -512.123725748524 -0.454129640997 -512.155013581485 -0.031287832961 -512.160557390704 -0.005543809219 -512.160644630907 -0.000087240203 -512.160647335002 -0.000002704094 -512.160649963647 -0.000002628645 -512.160562384538 0.000087579110 -512.160562571208 -0.000000186670 -512.160562556105 0.000000015103 -512.160562619611 -0.000000063507 -512.160562630608 -0.000000010996 -512.160562630681 -0.000000000073 -512.160562630695 -0.000000000014 -512.160562630695 0.000000000000 -512.160562631 18 5.106889588689e+02 -2.467251753642e+03 8.082039409609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71275731e-01 -1.79285196e-01 8.35398052e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023891590 0.055948447 -0.003102227 -0.027781691 0.024002787 -0.006178551 -0.009398810 0.029512118 -0.000980077 0.010557108 -0.014651093 0.000662263 0.003812837 -0.022325467 0.004788475 -0.013655684 -0.004829619 -0.004243141 -0.006864921 -0.003417895 -0.006314353 -0.017104535 -0.040135626 0.004775159 0.009714729 -0.008759432 0.000499316 0.016127384 0.004511047 -0.000531383 0.007439307 -0.018228736 0.000415344 -0.000007611 -0.007358792 0.006096288 0.005227884 -0.002473181 -0.000067386 -0.002892930 -0.004692022 0.002011924 -0.000788139 -0.001213717 -0.005095205 -0.004134616 0.003130746 0.006413028 -0.003376886 0.007120305 0.001122038 0.005764344 0.005631623 0.004912653 0.005501027 0.005196806 -0.005462578 -0.009528324 0.002720954 0.000167496 0.003674750 -0.004977216 -0.003689176 0.003823185 -0.004712035 0.003800094 0.055948447 0.012737614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.174197620074 -512.174218170096 -0.000020550021 -512.174216754605 0.000001415490 -512.174218386297 -0.000001631691 -512.174218422179 -0.000000035882 -512.174218424396 -0.000000002217 -512.174218425544 -0.000000001148 -512.174218425608 -0.000000000064 -512.174218425611 -0.000000000003 -512.174218426 9 5.097811284726e+02 -2.443683137997e+03 7.970634246409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13250 0.85922 0.97060 0.86211 1.29045 1.05263 1.04045 0.43467 0.23934 0.39029 1.15919 0.83103 0.82835 0.68415 0.96593 0.97452 1.15405 0.10012 0.06669 0.42537 1.15909 0.83124 0.81824 0.71513 0.93579 0.97568 1.21389 0.13031 0.19471 0.49472 1.15981 0.83031 0.88021 0.77751 0.87200 1.06821 0.95834 -0.01415 0.30050 0.31876 1.17433 0.81426 0.73717 0.62873 0.85099 0.81045 0.96777 0.06498 0.07786 0.23350 1.17427 0.81428 0.72323 0.63436 0.87360 0.86306 0.93033 0.11226 0.09284 0.22573 1.17424 0.81421 0.72492 0.65466 0.87989 0.87286 0.93421 0.14562 0.08063 0.23875 1.17460 0.81412 0.79363 0.24927 0.89746 0.84531 0.72514 0.07497 0.06213 0.17234 1.17440 0.81440 0.78581 0.14955 0.84363 0.87953 0.82887 -0.06919 0.09898 0.18635 1.17436 0.81426 0.73388 0.61810 0.77589 0.88927 0.95408 0.06054 0.12246 0.21986 1.17437 0.81420 0.73560 0.65073 0.82983 0.83819 0.95392 0.11071 0.11645 0.24521 0.51331 0.24721 0.51114 0.22101 0.51328 0.25449 0.51387 0.25025 0.50726 0.24466 0.50913 0.23334 0.51606 0.26038 0.51609 0.26017 0.47205 0.16924 0.51522 0.25893 0.51521 0.25859 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 O N N N C C C C C C C H H H H H H H H H H H -0.272264 -0.189398 -0.468805 -0.151499 -0.360041 -0.443951 -0.519990 0.191038 0.307683 -0.362691 -0.469202 0.239480 0.267852 0.232229 0.235882 0.248082 0.257532 0.223559 0.223742 0.358711 0.225853 0.226198 0.00000 -3.68870567e-01 -3.56211574e-01 2.35571015e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9376 -0.9054 0.0599 1.3048 -51.5183 -73.4292 -64.2683 8.9703 -0.5644 0.1058 11.5536 -10.3573 -1.1963 8.9703 -0.5644 0.1058 3.4004 -4.6296 1.2338 1.4308 1.8332 0.6542 -3.0275 0.3985 -0.4345 0.8399 -1658.7046 -627.5777 -97.8888 -18.3455 -4.3993 34.9280 -0.4772 -2.7291 -0.2578 -398.0334 -296.9782 -110.8943 -2.9527 -2.3570 -6.2925 0 -512.1742184 7.509E-9 6.832E-5 8.5898416,-7.7004023,-0.8894393,6.6692026,-0.4196524,0.0786769 C01 [X(C7H11N3O1)] -0.3688706 -0.3562116 0.0235571 @ 0.000075698 0.000011664 -0.000046902 -0.000009638 -0.000134769 -0.000077668 -0.000096438 0.000156283 -0.000049806 0.000066526 -0.000114781 0.000019383 0.000082438 0.000031922 -0.000004183 -0.000096418 0.000007462 -0.000003804 -0.000027337 -0.000192134 -0.000063801 -0.000156131 0.000301953 0.000108382 0.000022518 -0.000000064 0.000015424 0.000085149 -0.000032442 0.000012336 -0.000021491 -0.000057747 0.000005521 -0.000010960 -0.000049287 0.000030638 0.000041899 -0.000029082 0.000003959 -0.000001147 0.000006344 0.000032719 0.000006416 -0.000004817 -0.000023978 -0.000019577 0.000034529 0.000018330 -0.000020600 0.000050102 -0.000010400 0.000018516 0.000045794 0.000021355 0.000016163 0.000028849 -0.000031311 0.000030405 -0.000016118 0.000027429 0.000008694 -0.000024264 -0.000017871 0.000005315 -0.000019399 0.000034248 142.0944 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146917 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28529.inp" -scrdir="/scratch/" chk=000146917-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 000146917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000335 0.000085 0.012561 0.003349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.6643740914 132 308 132 41 41 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 22 22 22 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 0 142.0944 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371735 0.000000 2.759824 2.420881 0.000000 4.278933 2.391793 2.317307 0.000000 3.628799 1.485903 3.784535 2.877930 0.000000 3.662090 2.377733 4.772275 4.335901 1.552885 0.000000 2.507244 2.364948 4.408912 4.730890 2.452992 1.550666 0.000000 1.267158 1.399461 2.921822 3.698143 2.412643 2.437036 1.531652 0.000000 2.961394 1.408029 1.386520 1.322020 2.515140 3.718743 3.737983 2.499132 0.000000 4.210795 3.666556 1.476230 2.487631 4.834486 6.020324 5.828853 4.374899 2.329594 0.000000 4.974671 3.614487 2.365418 1.505378 4.353234 5.763161 5.972435 4.728207 2.245985 1.583341 0.000000 4.179871 2.127982 4.174586 3.063081 1.105848 2.226803 3.003080 3.025679 2.911153 5.105204 4.502333 0.000000 4.391247 2.126245 4.058562 2.659974 1.100753 2.241455 3.380780 3.248893 2.714854 4.878229 4.134002 1.781875 0.000000 4.573429 3.304476 5.721221 5.088218 2.211734 1.101907 2.225494 3.367768 4.608146 6.931950 6.561275 2.445319 2.826069 0.000000 4.070149 2.898060 5.133055 4.684403 2.188819 1.104015 2.188170 2.955042 4.120768 6.338132 6.070223 3.080741 2.423906 1.784644 0.000000 2.923493 2.975731 4.895990 5.246186 2.992183 2.220162 1.106890 2.152197 4.276819 6.299105 6.463903 3.164215 4.041511 2.457135 3.079311 0.000000 2.772138 3.219068 5.034390 5.584852 3.388715 2.240791 1.101521 2.172457 4.528364 6.484325 6.761388 4.054183 4.176201 2.837176 2.430123 1.779532 0.000000 4.650967 4.354905 2.144822 3.246367 5.535781 6.727944 6.408963 4.946491 3.089325 1.106616 2.248475 5.640856 5.698663 7.580273 7.167033 6.722741 7.101102 0.000000 4.664717 4.352006 2.144806 3.245335 5.545986 6.633401 6.426937 4.955176 3.088139 1.106593 2.248126 5.964569 5.485120 7.614113 6.796304 7.009101 6.949151 1.793304 0.000000 2.058713 2.667416 1.022884 3.261883 4.145612 4.847370 4.168022 2.638216 2.120919 2.259325 3.376339 4.594936 4.591699 5.819274 5.208315 4.614876 4.644517 2.685994 2.691885 0.000000 5.703630 4.295375 3.133711 2.142370 4.913396 6.288822 6.636050 5.436645 2.999905 2.240193 1.105083 5.182839 4.470765 7.109195 6.426990 7.244369 7.352095 2.999838 2.408498 4.106055 0.000000 5.691498 4.296723 3.133157 2.142140 4.900039 6.386094 6.617171 5.427436 2.999739 2.240503 1.105110 4.806968 4.726972 7.071223 6.813940 6.967695 7.493613 2.409384 3.000439 4.101771 1.783209 0.000000 C7H11N3O 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 0 142.0944 AuxInfo=1/0/N:6,7,10,11,5,8,9,3,4,2,1/CRV:6.3,7.3,9.2,11.1/rA:22O1NNN2CCCC3C3CCHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s2s7;s2s3s4;s3;s4s10;s5;s5;s6;s6;s7;s7;s10;s10;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3771691 0.7806916 0.6011129 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= 3916 NPrTT= 19965 LenC2= 3746 LenP2D= 13293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -511.945219835335 -512.006027213392 -0.060807378057 -512.080564350126 -0.074537136734 -511.675007511919 0.405556838207 -512.140866200251 -0.465858688332 -512.166576977557 -0.025710777306 -512.173825531532 -0.007248553975 -512.174159664462 -0.000334132931 -512.174190128698 -0.000030464236 -512.174192886289 -0.000002757592 -512.174208212106 -0.000015325817 -512.174208415661 -0.000000203555 -512.174208393047 0.000000022615 -512.174208432418 -0.000000039371 -512.174208442168 -0.000000009750 -512.174208442206 -0.000000000038 -512.174208442239 -0.000000000033 -512.174208442250 -0.000000000011 -512.174208442 18 5.097811806184e+02 -2.443683204550e+03 7.970634413981e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713853. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.02D+02 7.45D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 9.16D+01 2.57D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 3.28D-01 6.98D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.71D-04 2.01D-03. 40 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 2.53D-08 2.29D-05. 4 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.61D-12 1.24D-07. 1 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 3.19D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.059 5.576 101.173 -0.870 0.873 61.970 179.834 26.806 225.382 -1.736 4.002 100.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.400S 2017-07-20T12:10:51.000+02:00 -18.75029 -14.05262 -14.00431 -13.96337 -10.01292 -9.99146 -9.94303 -9.93265 -9.91823 -9.91765 -9.91759 -0.96573 -0.91176 -0.86407 -0.77462 -0.73889 -0.66652 -0.66145 -0.57749 -0.57251 -0.54527 -0.50602 -0.46144 -0.45032 -0.42584 -0.42117 -0.40653 -0.38645 -0.37401 -0.36738 -0.36030 -0.34881 -0.33397 -0.33359 -0.32885 -0.30868 -0.29946 -0.22329 -0.21773 -0.20852 -0.16733 -0.04804 0.03586 0.06051 0.07419 0.08757 0.10190 0.10617 0.10833 0.11893 0.12824 0.13072 0.15307 0.15434 0.15709 0.17236 0.18917 0.19322 0.21038 0.21261 0.22355 0.23188 0.23838 0.24767 0.26046 0.27132 0.27570 0.27798 0.28302 0.29345 0.31788 0.32718 0.34294 0.35886 0.36076 0.36892 0.37736 0.38720 0.39490 0.42198 0.43006 0.43418 0.43834 0.47936 0.50316 0.52305 0.54384 0.58370 0.59962 0.63043 0.63536 0.66757 0.68453 0.72875 0.75918 0.79028 0.81474 0.86396 0.87299 0.90621 0.93762 0.94394 0.94974 0.96129 0.99038 1.01652 1.03194 1.04903 1.07401 1.10052 1.12120 1.14917 1.17214 1.18341 1.22117 1.32314 1.35045 1.40772 1.46249 1.56879 1.67309 22.38373 22.43762 22.51938 22.54185 22.59430 22.61586 22.64854 31.46915 31.51469 31.59181 41.54390 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 O N N N C C C C C C C H H H H H H H H H H H -0.272255 -0.189393 -0.468761 -0.151498 -0.359995 -0.443956 -0.519943 0.190987 0.307643 -0.362725 -0.469190 0.239470 0.267848 0.232218 0.235871 0.248078 0.257533 0.223564 0.223746 0.358714 0.225848 0.226197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.272255 -0.189393 -0.110047 -0.151498 0.147323 0.024132 -0.014332 0.190987 0.307643 0.084584 -0.017145 0.00000 3.79812436e-01 -3.44370921e-01 -2.52825618e-02 1.26058648e+02 5.57636358e+00 1.01172915e+02 -8.70167596e-01 8.73265018e-01 6.19700059e+01 -7.7753 -0.0010 -0.0010 -0.0009 9.8979 16.8071 49.3355 82.3547 90.2056 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 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 49.2587 82.3426 90.1660 152.2883 176.0438 191.7691 306.3288 342.7798 392.6051 529.4502 546.3795 602.6391 630.8615 666.4103 687.8464 732.4297 823.7730 824.6192 861.9496 884.2850 912.9931 932.7195 945.2571 1017.5697 1031.5354 1059.7499 1074.2084 1081.1013 1135.3239 1167.7125 1171.0818 1197.7416 1210.3521 1216.1206 1258.3251 1272.5473 1282.5232 1284.1778 1318.5557 1325.0332 1378.9590 1450.8228 1471.6679 1478.3141 1483.1774 1499.7157 1518.4683 1583.7813 1632.7282 2975.4056 3002.3703 3008.7207 3010.1560 3018.3009 3025.8164 3053.9028 3086.9168 3093.5922 3104.9568 3522.4302 2.4194 3.9342 2.9348 2.1797 4.4864 2.4550 4.0531 6.9262 6.0712 2.3943 4.6990 1.3847 2.2512 5.5880 3.8403 6.2136 2.3875 1.1930 3.4905 1.4647 4.2531 2.5906 3.9439 2.8563 2.3773 4.3485 1.7577 1.6504 3.1080 1.3202 1.1261 1.3857 1.0810 1.2718 2.5842 1.5354 1.3171 1.3778 1.4253 1.6700 2.2664 1.0840 1.2465 1.1038 1.5812 1.0923 1.5218 7.4161 8.6656 1.0570 1.0597 1.0661 1.0667 1.1087 1.0634 1.1071 1.0980 1.0977 1.1033 1.0818 0.0035 0.0157 0.0141 0.0298 0.0819 0.0532 0.2241 0.4795 0.5514 0.3954 0.8265 0.2963 0.5279 1.4622 1.0705 1.9639 0.9546 0.4780 1.5279 0.6748 2.0888 1.3279 2.0762 1.7425 1.4904 2.8774 1.1950 1.1365 2.3603 1.0606 0.9099 1.1713 0.9331 1.1082 2.4108 1.4649 1.2764 1.3388 1.4600 1.7275 2.5392 1.3443 1.5906 1.4212 2.0494 1.4475 2.0674 10.9602 13.6106 5.5136 5.6282 5.6858 5.6944 5.9512 5.7364 6.0836 6.1647 6.1895 6.2670 7.9085 1.5984 3.4833 3.0058 0.4953 17.5562 10.8565 4.8511 2.0622 0.8428 18.6195 10.8050 89.4423 49.9071 9.0484 5.1902 0.1648 9.9683 2.8139 4.9043 0.7578 1.3865 25.4681 6.9608 9.2733 27.6361 30.2111 1.6716 0.2081 11.5394 1.5071 1.0917 14.1713 0.0882 12.9348 97.4504 37.8260 2.7038 31.2486 7.7982 17.2243 70.7336 19.3597 36.7877 34.5681 121.2978 9.1365 112.6343 190.2951 387.4712 69.4663 98.5168 12.8859 27.6816 12.8290 29.6191 61.1904 13.6018 6.2168 33.7149 112.4003 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