Gaussian 09 GINC-KIMIK2026 CBGUSER 000298872 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24207.inp" -scrdir="/scratch/" chk=000298872.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 000298872 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 24 5 25 26 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4493 0.9791 1.4845 1.0211 1.0173 1.5743 1.5366 1.542 1.538 1.5568 1.5276 1.1141 1.1105 1.0955 1.0964 1.0946 1.0957 1.0966 1.0969 1.0943 1.0949 1.098 1.0988 1.0964 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 5 5 25 4 4 4 6 6 7 1 1 1 3 3 5 2 2 2 4 4 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 24 25 26 26 6 7 8 7 8 8 3 5 9 5 9 9 4 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 110.9215 109.4478 110.0903 105.8078 110.0489 109.4751 109.4689 109.3436 109.7912 108.6908 109.2347 107.197 102.8342 112.1989 113.4588 111.2946 114.232 107.2438 108.9652 110.2861 109.8863 105.8625 111.7652 110.8871 112.2149 107.0078 107.708 106.9833 111.0667 111.5215 111.9472 107.0911 107.0455 107.9224 111.6114 111.8562 111.0065 107.1644 107.7838 107.1857 110.6954 111.3782 111.9419 105.8764 108.4037 108.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 24 24 25 25 25 26 26 26 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 3 5 9 4 10 11 4 10 11 1 5 9 1 5 9 1 5 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 11 2 10 11 2 10 11 21 22 23 21 22 23 21 22 23 47.3249 -74.4697 168.1168 49.379 -73.1553 172.6847 -66.5182 170.9475 56.7875 -179.4914 -60.7676 66.4371 -59.2894 59.4344 -173.3609 59.758 178.4818 -54.3135 -56.3315 -175.6373 64.7885 -176.6129 64.0813 -55.4929 64.2252 -55.0806 -174.6548 178.9395 59.5696 -61.4639 -60.4285 -179.7984 59.1681 59.4122 -59.9576 179.0088 -168.3045 71.635 -48.0374 70.7884 -49.2721 -168.9445 -48.7734 -168.8339 71.4937 -41.4087 79.4516 -164.2153 -161.3266 -40.4663 75.8669 70.3191 -168.8206 -52.4874 -52.1124 65.399 -173.1787 65.7395 -176.7491 -55.3268 -166.5847 -49.0733 72.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 19155 LenC2= 3854 LenP2D= 13872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00234 0.00273 0.00303 0.00327 0.00444 0.00724 0.00958 0.02617 0.03831 0.04042 0.04696 0.04957 0.05158 0.05200 0.05264 0.05416 0.05500 0.05579 0.05588 0.05610 0.05687 0.05881 0.07491 0.08044 0.09867 0.13038 0.14530 0.14882 0.15298 0.15657 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16024 0.16080 0.16135 0.16659 0.18679 0.20182 0.22679 0.27141 0.27897 0.28832 0.29012 0.29200 0.30919 0.32146 0.32567 0.32780 0.33732 0.33915 0.33958 0.34064 0.34095 0.34147 0.34198 0.34271 0.34332 0.34443 0.34512 0.34847 0.38872 0.43770 0.44579 0.51372 RFO step: Lambda=-7.81210012D-07. 1 2 3 0.00178246 0.00000282 0.00000000 0.00000287 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.82938 1.87482 2.78353 1.94086 1.93612 3.00037 2.93926 2.94502 2.93669 2.97139 2.90691 2.09442 2.08735 2.08869 2.09028 2.08843 2.08908 2.09208 2.08883 2.09104 2.08719 2.08804 2.08063 2.08644 2.08682 1.89008 1.95422 1.99125 1.94280 1.93327 1.93998 1.92383 1.88993 1.89986 1.87541 1.91303 1.87008 1.79884 1.96641 1.97712 1.92786 2.00826 1.88807 1.88624 1.89916 1.91512 1.86138 1.95222 1.91273 1.95834 1.87501 1.88760 1.87445 1.90891 1.95093 1.97111 1.86012 1.86939 1.89835 1.92018 1.95010 1.93235 1.87708 1.89140 1.89086 1.93287 1.91230 1.94717 1.87518 1.90044 1.89407 1.02308 -1.11584 3.13301 0.78999 -1.33739 2.93673 -1.43649 2.71931 0.71024 -3.00750 -0.92694 1.27745 -0.90556 1.17500 -2.90379 1.17195 -3.03068 -0.82629 -0.93045 -3.00796 1.19453 -3.06193 1.14375 -0.93695 1.18748 -0.89003 -2.97073 -3.04170 1.18573 -0.96179 -0.91434 -2.97009 1.16557 1.13519 -0.92056 -3.06808 -2.96292 1.23659 -0.87271 1.19658 -0.88709 -2.99640 -0.84647 -2.93014 1.24374 -0.90084 1.22055 -3.03208 -3.00620 -0.88481 1.14574 1.04641 -3.11539 -1.08484 -0.93751 1.12797 -3.05738 1.12814 -3.08957 -0.99173 -2.93035 -0.86488 1.23296 -0.00014 0.00010 -0.00005 0.00003 0.00003 -0.00014 -0.00009 -0.00010 -0.00001 0.00000 0.00006 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 0.00007 0.00003 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00004 -0.00003 0.00005 -0.00007 -0.00004 -0.00003 0.00000 0.00009 0.00002 -0.00004 0.00006 -0.00010 -0.00008 0.00015 0.00016 -0.00004 -0.00002 -0.00010 -0.00006 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00009 -0.00007 -0.00004 0.00007 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00011 -0.00007 -0.00006 0.00000 -0.00004 -0.00002 0.00003 0.00000 0.00006 -0.00004 0.00002 0.00001 -0.00009 -0.00003 0.00005 -0.00004 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 -0.00006 -0.00008 0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00004 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00012 0.00009 0.00007 -0.00021 0.00002 0.00000 0.00001 -0.00008 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00005 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00009 -0.00035 -0.00019 -0.00026 0.00008 -0.00002 -0.00002 -0.00009 -0.00007 0.00011 0.00009 -0.00019 0.00006 -0.00008 -0.00011 0.00022 0.00001 -0.00028 0.00007 -0.00022 0.00015 0.00030 -0.00007 -0.00014 0.00008 0.00004 0.00006 0.00004 -0.00007 0.00021 -0.00004 -0.00027 0.00013 0.00003 -0.00001 -0.00009 -0.00002 0.00001 0.00005 0.00006 0.00003 -0.00002 -0.00017 -0.00001 0.00012 0.00005 -0.00143 -0.00127 -0.00147 0.00015 0.00064 0.00040 0.00096 0.00145 0.00121 -0.00019 -0.00041 -0.00026 -0.00026 -0.00048 -0.00033 -0.00014 -0.00037 -0.00021 0.00023 0.00032 0.00031 0.00026 0.00035 0.00034 0.00021 0.00030 0.00029 0.00057 0.00082 0.00065 0.00060 0.00085 0.00068 0.00053 0.00079 0.00062 -0.00005 0.00000 -0.00001 -0.00009 -0.00005 -0.00005 -0.00001 0.00003 0.00003 -0.00050 -0.00102 -0.00072 -0.00044 -0.00096 -0.00066 -0.00042 -0.00094 -0.00064 -0.00111 -0.00111 -0.00117 -0.00102 -0.00102 -0.00107 -0.00102 -0.00102 -0.00108 -0.00030 0.00011 -0.00033 -0.00010 -0.00004 0.00017 -0.00033 -0.00025 -0.00012 0.00026 0.00022 -0.00003 0.00004 0.00005 0.00006 0.00009 -0.00002 0.00000 0.00016 0.00009 0.00002 0.00004 0.00009 0.00008 0.00006 0.00050 0.00011 0.00023 -0.00024 -0.00008 -0.00034 -0.00030 -0.00010 0.00038 0.00047 -0.00027 0.00027 0.00099 -0.00063 -0.00051 0.00032 0.00067 0.00002 0.00001 -0.00030 -0.00029 -0.00016 -0.00004 0.00005 0.00009 -0.00007 0.00005 -0.00010 -0.00020 0.00020 -0.00012 -0.00006 0.00015 0.00004 0.00022 -0.00010 0.00000 -0.00002 0.00012 -0.00023 -0.00047 0.00015 0.00033 -0.00004 -0.00015 0.00018 0.00197 0.00273 0.00180 -0.00369 -0.00377 -0.00360 -0.00365 -0.00373 -0.00355 0.00070 0.00045 -0.00005 0.00030 0.00005 -0.00045 0.00048 0.00023 -0.00028 -0.00224 -0.00216 -0.00213 -0.00171 -0.00163 -0.00161 -0.00241 -0.00234 -0.00231 -0.00059 -0.00050 -0.00062 -0.00096 -0.00088 -0.00099 -0.00032 -0.00023 -0.00035 -0.00115 -0.00122 -0.00087 -0.00111 -0.00118 -0.00083 -0.00145 -0.00152 -0.00116 -0.00069 -0.00043 -0.00096 -0.00015 0.00011 -0.00042 0.00077 0.00103 0.00050 0.00547 0.00523 0.00577 0.00550 0.00526 0.00580 0.00452 0.00427 0.00481 -0.00032 0.00014 -0.00021 0.00000 0.00003 -0.00005 -0.00031 -0.00025 -0.00011 0.00018 0.00018 -0.00004 0.00001 0.00005 0.00005 0.00004 0.00000 0.00005 0.00014 0.00007 0.00000 0.00003 0.00005 0.00008 0.00007 0.00041 -0.00023 0.00005 -0.00050 0.00001 -0.00035 -0.00032 -0.00019 0.00031 0.00058 -0.00018 0.00008 0.00105 -0.00071 -0.00061 0.00055 0.00068 -0.00026 0.00008 -0.00052 -0.00014 0.00013 -0.00011 -0.00009 0.00017 -0.00003 0.00010 -0.00005 -0.00027 0.00041 -0.00016 -0.00034 0.00027 0.00007 0.00021 -0.00018 -0.00002 0.00000 0.00016 -0.00017 -0.00043 0.00014 0.00016 -0.00005 -0.00003 0.00022 0.00055 0.00146 0.00033 -0.00354 -0.00313 -0.00319 -0.00269 -0.00228 -0.00234 0.00051 0.00004 -0.00031 0.00004 -0.00043 -0.00078 0.00034 -0.00014 -0.00049 -0.00201 -0.00184 -0.00183 -0.00145 -0.00128 -0.00127 -0.00220 -0.00204 -0.00202 -0.00002 0.00032 0.00003 -0.00036 -0.00002 -0.00031 0.00021 0.00055 0.00027 -0.00120 -0.00123 -0.00088 -0.00120 -0.00123 -0.00088 -0.00146 -0.00148 -0.00114 -0.00118 -0.00145 -0.00167 -0.00059 -0.00085 -0.00107 0.00035 0.00008 -0.00013 0.00436 0.00412 0.00460 0.00449 0.00425 0.00472 0.00350 0.00325 0.00373 2.82906 1.87495 2.78333 1.94086 1.93615 3.00032 2.93895 2.94477 2.93658 2.97156 2.90709 2.09438 2.08736 2.08875 2.09033 2.08848 2.08907 2.09213 2.08898 2.09112 2.08718 2.08807 2.08068 2.08652 2.08689 1.89049 1.95399 1.99130 1.94231 1.93328 1.93963 1.92351 1.88974 1.90017 1.87599 1.91285 1.87016 1.79989 1.96570 1.97651 1.92840 2.00894 1.88781 1.88632 1.89863 1.91498 1.86151 1.95210 1.91264 1.95852 1.87498 1.88771 1.87440 1.90864 1.95134 1.97095 1.85978 1.86967 1.89842 1.92039 1.94992 1.93233 1.87708 1.89156 1.89069 1.93243 1.91243 1.94734 1.87513 1.90040 1.89429 1.02363 -1.11438 3.13334 0.78645 -1.34052 2.93353 -1.43918 2.71703 0.70790 -3.00699 -0.92690 1.27713 -0.90551 1.17457 -2.90458 1.17228 -3.03082 -0.82678 -0.93246 -3.00980 1.19270 -3.06338 1.14246 -0.93821 1.18528 -0.89207 -2.97275 -3.04172 1.18605 -0.96176 -0.91470 -2.97011 1.16526 1.13541 -0.92000 -3.06782 -2.96412 1.23537 -0.87359 1.19538 -0.88832 -2.99728 -0.84793 -2.93162 1.24260 -0.90202 1.21910 -3.03375 -3.00678 -0.88566 1.14467 1.04676 -3.11531 -1.08497 -0.93315 1.13208 -3.05278 1.13262 -3.08532 -0.98701 -2.92686 -0.86162 1.23670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000049 0.009150 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363142e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 24 5 25 26 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4972 0.9921 1.473 1.0271 1.0246 1.5877 1.5554 1.5584 1.554 1.5724 1.5383 1.1083 1.1046 1.1053 1.1061 1.1052 1.1055 1.1071 1.1054 1.1065 1.1045 1.1049 1.101 1.1041 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 5 5 25 4 4 4 6 6 7 1 1 1 3 3 5 2 2 2 4 4 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 24 25 26 26 6 7 8 7 8 8 3 5 9 5 9 9 4 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.2937 111.9687 114.0905 111.3143 110.7682 111.1527 110.2275 108.2851 108.8541 107.4531 109.6085 107.1479 103.0658 112.6671 113.2805 110.458 115.0646 108.1787 108.0737 108.8138 109.7284 106.649 111.8538 109.5914 112.2047 107.43 108.1517 107.3982 109.3726 111.7799 112.9364 106.577 107.1084 108.7676 110.0182 111.7328 110.7155 107.5486 108.3692 108.3384 110.7452 109.5665 111.5648 107.44 108.8869 108.5219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 24 24 24 25 25 25 26 26 26 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 3 5 9 4 10 11 4 10 11 1 5 9 1 5 9 1 5 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 11 2 10 11 2 10 11 21 22 23 21 22 23 21 22 58.6183 -63.9331 179.5084 45.2633 -76.627 168.262 -82.3048 155.8049 40.6939 -172.3172 -53.1098 73.1923 -51.8847 67.3227 -166.3751 67.1475 -173.6451 -47.3429 -53.3109 -172.3435 68.4415 -175.4356 65.5318 -53.6831 68.0375 -50.9952 -170.2101 -174.2766 67.9375 -55.1067 -52.3876 -170.1735 66.7823 65.0418 -52.744 -175.7883 -169.7628 70.8516 -50.0028 68.5591 -50.8265 -171.6809 -48.499 -167.8846 71.2609 -51.6143 69.9323 -173.7255 -172.2425 -50.6959 65.6463 59.9546 -178.4988 -62.1566 -53.7155 64.6277 -175.1749 64.6374 -177.0194 -56.8219 -167.897 -49.5538 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 114.081 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769474 0.000000 2.466235 3.913833 0.000000 1.449335 2.554289 1.574294 0.000000 2.420434 1.484461 2.598870 1.556826 0.000000 3.815148 4.516453 1.536572 2.549124 3.059620 0.000000 2.921945 4.247695 1.542014 2.544583 3.037130 2.511675 0.000000 2.924433 5.072452 1.537955 2.541191 3.938924 2.515287 2.502616 0.000000 2.327576 3.156495 2.593559 1.527568 2.546467 3.125645 3.923698 2.993089 0.000000 2.846716 2.103671 2.709233 2.206287 1.114122 3.179029 2.555831 4.165506 3.503614 0.000000 3.372562 2.123275 2.978167 2.198416 1.110487 2.863254 3.622045 4.348075 2.739130 1.775046 0.000000 4.122508 4.715618 2.193053 2.777887 3.382468 1.095485 3.482422 2.813852 2.773784 3.806760 2.984299 0.000000 4.636185 5.555021 2.182729 3.513422 4.082370 1.096363 2.794319 2.727639 4.089788 4.033657 3.904424 1.762021 0.000000 4.170160 4.215155 2.197954 2.852714 2.762063 1.094596 2.744215 3.485359 3.583698 2.704667 2.350680 1.768527 1.761027 0.000000 3.919127 5.316994 2.189288 3.512563 4.046964 2.767933 1.095689 2.747824 4.761222 3.513663 4.487966 3.794815 2.601917 3.076391 0.000000 2.586838 4.313919 2.195657 2.794020 3.393433 3.481248 1.096572 2.759467 4.189040 2.935459 4.215394 4.348924 3.798882 3.769138 1.763300 0.000000 3.319994 3.873371 2.201226 2.816042 2.697811 2.771534 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3.312525 3.718223 2.831388 2.185968 2.915337 2.787060 4.281984 3.288639 1.093773 3.847250 2.680505 2.108842 3.722042 3.218468 4.987701 4.780259 4.567309 4.239842 2.845973 3.741190 1.778347 1.775335 0.000000 0.979119 3.135164 2.564016 2.018097 2.724728 4.009641 2.464124 3.076738 3.208265 2.757266 3.762789 4.542954 4.702282 4.299484 3.436235 1.847980 2.851769 3.800729 3.853216 2.603627 3.377229 3.572209 4.106804 0.000000 2.342976 1.021110 4.049112 2.689055 2.062923 4.952480 4.220674 5.036697 3.406706 2.471490 2.968441 5.234698 5.939317 4.792050 5.313743 4.024309 3.968224 5.940387 5.488130 4.807037 4.091316 3.041619 4.193470 2.591945 0.000000 3.090647 1.017299 4.317782 2.821780 2.067848 4.827178 4.936491 5.326777 2.893364 2.955752 2.394518 4.796377 5.911434 4.616689 5.996421 5.031928 4.684239 6.322717 5.483170 5.300028 3.781297 2.223616 3.407826 3.695669 1.625887 0.000000 2.1902179 1.2019848 1.1530259 -9.88895 -9.88161 -9.87675 -9.87438 -0.93869 -0.79316 -0.74857 -0.67582 -0.62843 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6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85948 0.93925 0.92177 1.29985 1.18602 0.97508 0.51044 0.42550 0.21479 1.15942 0.83095 0.84873 0.76549 0.97240 1.11990 0.95953 0.29054 0.40811 0.14075 1.17438 0.81402 0.72599 0.48302 0.85418 0.85986 0.85807 0.00993 -0.04294 -0.00873 1.17451 0.81391 0.74455 0.47182 0.88681 0.89088 0.71882 0.00982 0.00768 -0.05695 1.17433 0.81417 0.72578 0.65427 0.79819 0.90032 0.92962 0.11069 0.15274 0.27291 1.17422 0.81425 0.72395 0.70956 0.92293 0.92203 0.87998 0.22853 0.23742 0.14995 1.17423 0.81422 0.72330 0.70947 0.92757 0.89822 0.89422 0.26904 0.17590 0.16985 1.17422 0.81424 0.72325 0.70684 0.90123 0.89519 0.92778 0.20127 0.16720 0.24399 1.17418 0.81421 0.72408 0.70680 0.92980 0.89166 0.91452 0.23808 0.17776 0.20483 0.51592 0.26948 0.51433 0.26590 0.51613 0.26414 0.51389 0.26861 0.51720 0.25242 0.51336 0.25391 0.51922 0.28842 0.51583 0.26095 0.51544 0.27429 0.51669 0.25763 0.51134 0.25300 0.51164 0.23449 0.51355 0.27447 0.51560 0.27413 0.49439 0.18380 0.50463 0.23514 0.51219 0.23495 2.0669 0.0311 0.1054 2.0698 -63.9242 -61.8534 -55.5924 -5.2338 -0.4465 3.1853 -3.4675 -1.3968 4.8643 -5.2338 -0.4465 3.1853 14.4321 4.0978 -14.1286 6.7085 20.5753 -3.4442 -5.9432 -2.1425 1.2186 -3.2993 -985.7004 -438.3887 -346.5488 -90.8968 4.6065 -8.9525 -6.7034 3.4020 -4.2321 -258.0905 -212.7081 -141.3989 5.7560 -0.9342 6.4349 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 0 114.081 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900811 0.000000 2.521541 3.960691 0.000000 1.497246 2.569918 1.587727 0.000000 2.470306 1.472983 2.630112 1.572391 0.000000 3.892116 4.461701 1.555391 2.586785 3.036957 0.000000 2.933799 4.476858 1.558439 2.595263 3.191781 2.523687 0.000000 3.069504 5.146324 1.554027 2.577219 3.986893 2.529125 2.509279 0.000000 2.376843 3.067070 2.611085 1.538273 2.555290 3.235818 3.963331 2.966464 0.000000 2.782146 2.101592 2.785688 2.196544 1.108318 3.225937 2.767901 4.264650 3.505603 0.000000 3.432427 2.097453 2.917210 2.205693 1.104579 2.728563 3.669677 4.288076 2.814840 1.774814 0.000000 4.225806 4.531814 2.218283 2.799360 3.272741 1.105289 3.507033 2.860554 2.894576 3.772482 2.757250 0.000000 4.702197 5.540710 2.190097 3.543003 4.095158 1.106126 2.798500 2.686477 4.160089 4.142993 3.799462 1.782584 0.000000 4.233696 4.197848 2.222574 2.926774 2.780292 1.105152 2.739453 3.507455 3.774129 2.756712 2.290730 1.790003 1.782111 0.000000 3.982271 5.497199 2.189478 3.548777 4.139684 2.685506 1.105492 2.774642 4.783741 3.685188 4.432155 3.740992 2.504283 2.938879 0.000000 2.683858 4.769705 2.221417 2.927192 3.705442 3.502556 1.107082 2.709258 4.252529 3.289485 4.406308 4.389992 3.760903 3.810033 1.773723 0.000000 3.215406 4.078311 2.234551 2.840584 2.851489 2.858068 1.105364 3.503231 4.336652 2.097667 3.322662 3.851985 3.280501 2.628281 1.778455 1.798578 0.000000 3.987753 6.071296 2.194699 3.536688 4.811218 2.839042 2.646478 1.106532 4.046408 4.912266 5.045834 3.335167 2.550727 3.794940 2.456618 2.858004 3.712321 0.000000 3.627038 5.408404 2.214949 2.929045 4.330385 2.718588 3.486043 1.104491 2.748284 4.829133 4.449682 2.609585 2.891416 3.791326 3.722992 3.784749 4.390016 1.783622 0.000000 2.665575 5.211293 2.202425 2.743635 4.261873 3.497936 2.847859 1.104943 3.097608 4.532840 4.791713 3.821956 3.749441 4.380263 3.286505 2.607724 3.837639 1.793299 1.791296 0.000000 2.558923 4.005571 2.903937 2.185951 3.512351 3.735161 4.231807 2.664089 1.101024 4.348368 3.862553 3.417532 4.471195 4.481201 4.972619 4.329006 4.825555 3.745858 2.314223 2.552046 0.000000 2.637422 2.635648 3.559345 2.173226 2.702593 4.176678 4.757468 4.011225 1.104099 3.737522 3.035263 3.809498 5.169121 4.536362 5.676287 4.961491 4.969340 5.104825 3.818019 3.986344 1.777627 0.000000 3.373048 3.559287 2.855874 2.198745 2.905324 2.919327 4.349188 3.228560 1.104295 3.881754 2.726930 2.237973 3.811425 3.465460 5.011327 4.856213 4.699394 4.195043 2.748215 3.668053 1.794121 1.792522 0.000000 0.992110 3.173644 2.671992 2.039252 2.657844 4.067300 2.515054 3.385481 3.256633 2.552497 3.684623 4.624527 4.790117 4.265393 3.580672 2.091832 2.643285 4.110002 4.160109 3.000505 3.485881 3.546473 4.161654 0.000000 2.484074 1.027058 4.183239 2.719076 2.087208 4.990877 4.569571 5.205863 3.239425 2.530850 2.967815 5.135427 6.029932 4.856793 5.654718 4.618772 4.253833 6.154327 5.551029 5.052823 3.974493 2.718762 3.987286 2.729636 0.000000 3.502087 1.024551 4.457312 3.014393 2.109831 4.790188 5.225353 5.524040 3.003576 2.963838 2.340576 4.620625 5.895575 4.586650 6.209940 5.571123 4.920167 6.508982 5.587674 5.629898 3.975945 2.335305 3.326946 3.976782 1.693966 0.000000 2.1597779 1.1566084 1.1180859 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= 123 123 123 123 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 19155 LenC2= 3850 LenP2D= 13798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.048786880537 -406.134059947166 -0.085273066630 -406.347131442814 -0.213071495648 -406.350421742891 -0.003290300077 -406.353500447251 -0.003078704359 -406.353581096524 -0.000080649273 -406.353583853671 -0.000002757147 -406.353546595493 0.000037258178 -406.353546886788 -0.000000291295 -406.353546890942 -0.000000004154 -406.353546951381 -0.000000060439 -406.353546951889 -0.000000000507 -406.353546951938 -0.000000000049 -406.353546951942 -0.000000000004 -406.353546952 14 4.046155676182e+02 -2.008634817228e+03 6.664328968631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31128848. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13174514e-01 1.22176374e-02 4.14551941e-02 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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008630059 0.016156889 -0.018279213 0.005554249 -0.004979648 0.005413859 -0.001369539 0.001684815 0.002507764 0.002723884 -0.003657191 0.007384183 -0.005379768 -0.011575243 0.004492291 0.002167995 -0.001858526 0.002325770 0.000840706 -0.003634329 0.001919015 0.001021602 0.004330750 -0.001721008 0.002430023 0.005071309 0.002413537 -0.002951074 0.005537758 0.001897132 -0.002090761 0.001236526 -0.002943998 -0.000442214 0.004162740 0.003856733 0.006451019 -0.001323353 -0.000970338 -0.003846382 -0.005760388 0.001464846 0.006042406 0.000045756 -0.000078885 0.001050248 0.000364431 -0.008293565 -0.000760537 -0.004090421 -0.000086158 0.006831940 -0.004122935 -0.000538219 0.000128391 0.003833227 0.005161341 -0.001806941 0.001518541 -0.004029523 0.001937698 0.000919468 -0.001308898 -0.006151616 -0.001033473 -0.000373570 0.000591594 -0.000968003 0.006012000 0.002523736 -0.007251573 -0.006002155 0.000757408 -0.000769836 -0.009705968 -0.007624009 0.006162709 0.009483027 0.018279213 0.005076264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -406.360195863593 -406.360313675297 -0.000117811705 -406.360308624592 0.000005050705 -406.360315765328 -0.000007140736 -406.360344776775 -0.000029011447 -406.360344992367 -0.000000215591 -406.360344988623 0.000000003744 -406.360345013641 -0.000000025018 -406.360345014295 -0.000000000654 -406.360345014398 -0.000000000103 -406.360345014388 0.000000000010 -406.360345014393 -0.000000000005 -406.360345014 12 4.041963566151e+02 -1.995140396936e+03 6.600376826081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31127668. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.752515 -13.963318 -9.950560 -9.916979 -9.914337 -9.888440 -9.884754 -9.877483 -9.876258 -0.919266 -0.790502 -0.740193 -0.669113 -0.619730 -0.617616 -0.594530 -0.535074 -0.482703 -0.441043 -0.434631 -0.415640 -0.397368 -0.388453 -0.365468 -0.360055 -0.345940 -0.340097 -0.328698 -0.325446 -0.318842 -0.308423 -0.297699 -0.286260 -0.279549 -0.261585 -0.218490 -0.167872 0.037583 0.072851 0.081260 0.102970 0.104388 0.111123 0.113530 0.117635 0.129771 0.135858 0.145002 0.158074 0.161668 0.169658 0.173504 0.179875 0.188117 0.195916 0.200844 0.216173 0.217240 0.233102 0.237101 0.252742 0.281015 0.292599 0.299466 0.304394 0.311252 0.327397 0.341269 0.363792 0.370875 0.375659 0.384459 0.406488 0.415132 0.424917 0.443393 0.456854 0.489511 0.508098 0.542496 0.551490 0.553801 0.578001 0.631609 0.697705 0.710391 0.743387 0.753204 0.827567 0.887886 0.912023 0.927496 0.944022 0.961416 0.969074 1.010941 1.027167 1.035631 1.056032 1.086689 1.098950 1.121147 1.132911 1.148556 1.164328 1.176922 1.206865 1.231702 1.251959 1.268227 1.313137 1.350540 1.366736 1.480531 1.734435 22.455027 22.595025 22.630351 22.645842 22.656999 22.669371 22.690905 31.497943 41.544001 29.118158 22.049436 15.961707 15.960987 15.958331 15.956341 15.956488 15.955207 15.956263 2.469496 1.816486 1.417093 1.492721 1.334964 1.343291 1.454268 1.477852 1.520396 1.168863 1.267460 1.098717 1.044716 1.020922 1.134638 1.340447 1.167794 1.131364 1.158740 1.071762 1.182062 1.153669 1.474156 1.343891 1.413540 1.822071 2.213801 1.690079 1.388447 1.213716 1.243787 1.065920 1.621900 1.095109 1.147791 1.078869 1.111543 1.260307 1.395021 1.242979 0.998209 0.980436 1.165675 1.224033 1.168879 1.265213 1.365596 1.287660 1.282217 1.682677 1.578413 1.646458 1.392116 1.185751 1.273007 1.289244 1.349435 1.823133 2.002934 1.362675 2.230118 1.838490 1.392808 1.959779 1.954527 2.465612 2.327600 2.484976 2.250887 2.048820 1.934622 1.976624 2.279878 2.103391 2.041035 2.161102 1.970968 2.357115 2.202996 2.821607 2.999051 3.092200 2.959298 3.114165 3.070942 3.065609 3.096731 2.865976 2.716597 2.680282 2.687633 2.646894 2.761740 2.637121 2.674253 2.622220 2.694709 2.716357 2.682172 2.991994 2.704132 3.027139 2.940278 2.859306 3.342087 5.066905 57.418157 57.396642 57.397318 57.395801 57.395451 57.389655 57.386366 80.072004 105.846527 4.041963566151D+02 PT824.400S 2018-04-20T18:29:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.464482 -0.495822 0.272240 0.338138 -0.533028 -0.762819 -0.756011 -0.755207 -0.775938 0.214605 0.219764 0.219727 0.217497 0.230380 0.232727 0.192368 0.223220 0.210273 0.225681 0.235658 0.253873 0.211981 0.210274 0.321817 0.260231 0.252854 0.00000 -9.88844 -9.88475 -9.87748 -9.87626 -0.91927 -0.79050 -0.74019 -0.66911 -0.61973 -0.61762 -0.59453 -0.53507 -0.48270 -0.44104 -0.43463 -0.41564 -0.39737 -0.38845 -0.36547 -0.36005 -0.34594 -0.34010 -0.32870 -0.32545 -0.31884 -0.30842 -0.29770 -0.28626 -0.27955 -0.26159 -0.21849 -0.16787 0.03758 0.07285 0.08126 0.10297 0.10439 0.11112 0.11353 0.11763 0.12977 0.13586 0.14500 0.15807 0.16167 0.16966 0.17350 0.17987 0.18812 0.19592 0.20084 0.21617 0.21724 0.23310 0.23710 0.25274 0.28102 0.29260 0.29947 0.30439 0.31125 0.32740 0.34127 0.36379 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0.12519 -0.02880 -0.71269 -0.06351 0.00841 0.05836 0.03029 -0.07153 -0.01630 0.11584 -0.24379 -0.00197 0.15399 0.22864 -0.54021 -0.09967 -0.00316 -0.01575 -0.02429 -0.01824 -0.02676 0.01408 -0.02056 -0.05507 -0.02028 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85941 0.94460 0.93494 1.31594 1.13255 0.97857 0.53167 0.38273 0.25854 1.15931 0.83114 0.83556 0.74723 0.96250 1.15881 0.95374 0.27260 0.47718 0.14263 1.17443 0.81402 0.72559 0.49469 0.84656 0.85248 0.84800 0.00866 -0.04385 -0.02779 1.17460 0.81388 0.74314 0.51122 0.87711 0.88886 0.69527 0.00847 0.02805 -0.04168 1.17434 0.81420 0.72778 0.63971 0.79190 0.89616 0.93808 0.08890 0.15029 0.28949 1.17426 0.81427 0.72293 0.71883 0.91636 0.91222 0.87397 0.23026 0.23183 0.15515 1.17426 0.81426 0.72153 0.72134 0.91606 0.89231 0.89344 0.26816 0.18869 0.18763 1.17426 0.81425 0.72272 0.71963 0.89056 0.88867 0.92416 0.19851 0.16730 0.24938 1.17421 0.81424 0.72321 0.71162 0.93004 0.88409 0.90803 0.24242 0.17330 0.20419 0.51748 0.26907 0.51667 0.25777 0.51222 0.27320 0.51041 0.27549 0.51312 0.26285 0.51011 0.26224 0.51151 0.27677 0.51250 0.26859 0.51111 0.28490 0.51333 0.26501 0.50883 0.25158 0.51095 0.23537 0.50920 0.27708 0.51097 0.28797 0.49022 0.17694 0.49772 0.23048 0.50437 0.22682 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 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.471341 -0.540697 0.307196 0.301083 -0.510855 -0.750081 -0.777687 -0.749451 -0.765349 0.213452 0.225564 0.214572 0.214102 0.224035 0.227654 0.211720 0.218916 0.203989 0.221664 0.239594 0.253676 0.213721 0.201064 0.332847 0.271802 0.268809 0.00000 5.57051086e-01 -9.32028289e-02 2.39316479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4159 -0.2369 0.6083 1.5591 -61.6691 -61.6742 -56.3638 -4.5636 -1.0492 3.7633 -1.7668 -1.7718 3.5386 -4.5636 -1.0492 3.7633 4.4375 3.6461 -9.0152 5.2930 18.4590 -0.5383 -7.5953 -3.9723 0.5949 -4.1183 -990.9352 -440.7790 -355.0656 -79.1797 9.6078 -0.2873 -2.7449 8.6328 6.8443 -264.8681 -215.8073 -143.0118 7.7294 4.6364 9.8286 0 -406.360345 2.071E-9 6.649E-5 -1.3135411,-1.3172918,2.630833,-3.3929467,-0.7800539,2.7979141 C01 [X(C7H17N1O1)] 0.5570511 -0.0932028 0.2393165 @ 0.000081495 -0.000081325 0.000151453 0.000066514 -0.000191396 0.000013014 0.000119926 -0.000041685 0.000128214 -0.000091146 0.000159187 -0.000244883 -0.000037324 -0.000031672 0.000016267 -0.000069425 -0.000057658 -0.000094384 -0.000154550 0.000040817 0.000093282 -0.000059665 0.000034127 0.000000079 0.000098253 0.000042839 0.000130844 0.000010019 0.000033951 -0.000070202 0.000030427 0.000039914 0.000000534 0.000003328 0.000035690 0.000004300 0.000019968 -0.000007468 -0.000025461 0.000003876 -0.000011658 0.000007590 0.000026306 0.000051230 -0.000015107 0.000053165 -0.000021345 -0.000048399 -0.000092141 -0.000022545 0.000016518 0.000027925 -0.000003480 0.000011584 -0.000019588 -0.000003938 -0.000001502 -0.000013843 0.000009571 -0.000005675 -0.000003437 -0.000010149 -0.000035595 -0.000024242 0.000004390 0.000002345 0.000053379 -0.000007542 0.000025136 0.000002275 -0.000067388 -0.000065461 0.000001885 0.000078680 -0.000000401 -0.000033380 0.000028853 0.000005909 114.081 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000298872 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14610.inp" -scrdir="/scratch/" chk=000298872-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 000298872 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000247 0.000083 0.015258 0.004617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.772690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.5460216575 124 284 124 37 37 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 26 26 26 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 0 114.081 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900812 0.000000 2.521540 3.960690 0.000000 1.497245 2.569917 1.587727 0.000000 2.470306 1.472982 2.630112 1.572390 0.000000 3.892116 4.461701 1.555391 2.586784 3.036958 0.000000 2.933799 4.476858 1.558439 2.595264 3.191781 2.523687 0.000000 3.069503 5.146323 1.554027 2.577219 3.986893 2.529125 2.509279 0.000000 2.376843 3.067071 2.611085 1.538273 2.555291 3.235818 3.963331 2.966464 0.000000 2.782146 2.101591 2.785688 2.196543 1.108318 3.225937 2.767901 4.264650 3.505603 0.000000 3.432428 2.097453 2.917210 2.205693 1.104580 2.728563 3.669677 4.288077 2.814841 1.774814 0.000000 4.225805 4.531814 2.218283 2.799360 3.272742 1.105289 3.507033 2.860553 2.894577 3.772482 2.757250 0.000000 4.702196 5.540709 2.190098 3.543003 4.095159 1.106126 2.798500 2.686477 4.160090 4.142993 3.799462 1.782584 0.000000 4.233696 4.197848 2.222574 2.926774 2.780293 1.105152 2.739452 3.507455 3.774130 2.756711 2.290730 1.790003 1.782111 0.000000 3.982270 5.497199 2.189478 3.548777 4.139684 2.685506 1.105491 2.774642 4.783741 3.685188 4.432155 3.740992 2.504283 2.938878 0.000000 2.683858 4.769704 2.221417 2.927192 3.705442 3.502556 1.107082 2.709259 4.252530 3.289485 4.406309 4.389992 3.760904 3.810033 1.773723 0.000000 3.215405 4.078311 2.234552 2.840584 2.851489 2.858068 1.105365 3.503232 4.336653 2.097667 3.322662 3.851985 3.280501 2.628280 1.778455 1.798578 0.000000 3.987753 6.071296 2.194699 3.536688 4.811219 2.839042 2.646477 1.106532 4.046408 4.912265 5.045834 3.335167 2.550727 3.794939 2.456618 2.858004 3.712321 0.000000 3.627038 5.408404 2.214949 2.929046 4.330386 2.718587 3.486043 1.104491 2.748284 4.829132 4.449682 2.609585 2.891416 3.791326 3.722992 3.784750 4.390017 1.783623 0.000000 2.665574 5.211293 2.202425 2.743635 4.261873 3.497936 2.847859 1.104943 3.097608 4.532840 4.791714 3.821956 3.749441 4.380263 3.286505 2.607724 3.837640 1.793300 1.791297 0.000000 2.558923 4.005571 2.903936 2.185951 3.512351 3.735160 4.231808 2.664089 1.101023 4.348368 3.862553 3.417532 4.471195 4.481202 4.972620 4.329007 4.825556 3.745859 2.314223 2.552046 0.000000 2.637422 2.635648 3.559345 2.173226 2.702593 4.176678 4.757468 4.011225 1.104098 3.737521 3.035263 3.809498 5.169121 4.536362 5.676287 4.961492 4.969340 5.104826 3.818019 3.986344 1.777627 0.000000 3.373049 3.559287 2.855874 2.198746 2.905324 2.919328 4.349188 3.228560 1.104296 3.881753 2.726930 2.237973 3.811425 3.465461 5.011327 4.856213 4.699395 4.195044 2.748215 3.668054 1.794121 1.792522 0.000000 0.992110 3.173644 2.671992 2.039252 2.657844 4.067300 2.515054 3.385481 3.256633 2.552497 3.684624 4.624528 4.790117 4.265394 3.580672 2.091832 2.643285 4.110003 4.160110 3.000505 3.485881 3.546473 4.161654 0.000000 2.484075 1.027058 4.183238 2.719076 2.087207 4.990877 4.569571 5.205862 3.239425 2.530850 2.967816 5.135427 6.029932 4.856793 5.654717 4.618772 4.253833 6.154327 5.551029 5.052823 3.974493 2.718762 3.987286 2.729636 0.000000 3.502087 1.024551 4.457312 3.014392 2.109831 4.790188 5.225354 5.524040 3.003576 2.963839 2.340577 4.620626 5.895575 4.586650 6.209940 5.571123 4.920167 6.508983 5.587673 5.629898 3.975945 2.335305 3.326946 3.976782 1.693966 0.000000 C7H17NO 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 0 114.081 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2,3)/rA:26ONCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1597780 1.1566085 1.1180859 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= 19155 LenC2= 3850 LenP2D= 13798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -406.062128205552 -406.140130919199 -0.078002713647 -406.350762474508 -0.210631555310 -406.356028275788 -0.005265801280 -406.360052061363 -0.004023785575 -406.360152725742 -0.000100664379 -406.360155689016 -0.000002963274 -406.360325881157 -0.000170192141 -406.360326173141 -0.000000291984 -406.360326178303 -0.000000005161 -406.360326233612 -0.000000055309 -406.360326234474 -0.000000000863 -406.360326234568 -0.000000000093 -406.360326234558 0.000000000010 -406.360326234567 -0.000000000009 -406.360326235 15 4.041964210014e+02 -1.995140477962e+03 6.600377090683e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31127880. IVT= 66430 IEndB= 66430 NGot= 402653184 MDV= 372551630 LenX= 372551630 LenY= 372535813 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31134829. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.97D-15 1.23D-09 XBig12= 7.61D+01 1.92D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.97D-15 1.23D-09 XBig12= 4.68D+00 3.27D-01. 78 vectors produced by pass 2 Test12= 3.97D-15 1.23D-09 XBig12= 5.42D-03 9.10D-03. 78 vectors produced by pass 3 Test12= 3.97D-15 1.23D-09 XBig12= 8.65D-07 7.01D-05. 30 vectors produced by pass 4 Test12= 3.97D-15 1.23D-09 XBig12= 2.86D-11 7.21D-07. 3 vectors produced by pass 5 Test12= 3.97D-15 1.23D-09 XBig12= 1.21D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.229 -1.588 82.345 -0.909 1.817 83.208 138.242 -3.570 130.082 0.554 0.916 138.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.300S 2018-04-20T18:33:09.000+02:00 -18.75252 -13.96332 -9.95056 -9.91698 -9.91434 -9.88844 -9.88476 -9.87748 -9.87626 -0.91927 -0.79050 -0.74019 -0.66911 -0.61973 -0.61762 -0.59453 -0.53507 -0.48270 -0.44104 -0.43463 -0.41564 -0.39737 -0.38846 -0.36547 -0.36006 -0.34594 -0.34010 -0.32870 -0.32544 -0.31884 -0.30842 -0.29770 -0.28626 -0.27955 -0.26159 -0.21849 -0.16787 0.03758 0.07285 0.08126 0.10297 0.10439 0.11112 0.11353 0.11764 0.12977 0.13586 0.14500 0.15808 0.16167 0.16965 0.17350 0.17988 0.18812 0.19592 0.20085 0.21618 0.21724 0.23310 0.23710 0.25274 0.28102 0.29260 0.29947 0.30440 0.31125 0.32739 0.34127 0.36380 0.37088 0.37566 0.38446 0.40649 0.41514 0.42492 0.44340 0.45686 0.48951 0.50811 0.54249 0.55150 0.55383 0.57799 0.63160 0.69770 0.71040 0.74340 0.75319 0.82757 0.88789 0.91202 0.92750 0.94402 0.96142 0.96907 1.01094 1.02717 1.03563 1.05603 1.08669 1.09895 1.12115 1.13291 1.14856 1.16433 1.17692 1.20686 1.23170 1.25196 1.26823 1.31314 1.35053 1.36673 1.48053 1.73444 22.45503 22.59503 22.63035 22.64584 22.65700 22.66937 22.69091 31.49794 41.54400 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 O N C C C C C C C H H H H H H H H H H H H H H H H H -0.471344 -0.540713 0.307039 0.301235 -0.510818 -0.750079 -0.777641 -0.749414 -0.765405 0.213424 0.225547 0.214571 0.214108 0.224030 0.227655 0.211706 0.218896 0.204006 0.221670 0.239596 0.253685 0.213724 0.201071 0.332837 0.271802 0.268808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.138507 -0.000103 0.307039 0.301235 -0.071847 -0.097369 -0.119383 -0.084142 -0.096924 0.00000 5.52599514e-01 -8.25196325e-02 2.53110662e-01 9.42290031e+01 -1.58836268e+00 8.23451138e+01 -9.08634764e-01 1.81704934e+00 8.32077966e+01 -16.1754 0.0005 0.0007 0.0010 2.6130 14.5015 72.7077 115.4239 176.0606 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 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 72.5924 115.4098 175.9895 195.7098 223.3379 247.2367 259.9197 278.2331 280.2124 310.6913 332.3739 341.1453 362.8558 373.6848 389.8739 397.5794 461.3711 475.2581 533.0577 639.1837 723.0296 785.2349 838.7509 882.8258 895.3887 925.3444 928.0390 942.2134 995.2599 1020.0123 1043.3725 1087.7821 1100.2104 1145.1136 1170.7633 1214.3324 1228.8570 1240.8329 1290.0147 1339.7125 1346.7756 1374.6502 1378.2158 1383.8691 1402.7024 1448.6437 1456.5659 1466.8047 1469.3831 1472.1652 1485.8856 1487.0090 1496.8770 1502.0431 1649.0881 2969.5546 2973.7020 2975.5420 2978.8733 2998.8051 3053.0682 3059.6967 3064.8226 3067.2399 3074.0313 3074.3074 3083.1886 3088.1514 3113.1205 3444.0345 3542.6371 3572.4551 2.4312 2.2476 1.1081 2.9610 1.1124 1.1621 1.7318 1.1864 1.9380 1.9862 1.8870 2.1465 2.1575 1.8890 1.4008 2.2562 2.8558 2.7129 2.3836 1.7784 2.7293 2.8212 1.6911 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