Gaussian 09 GINC-KIMIK2069 CBGUSER 000297204 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30318.inp" -scrdir="/scratch/" chk=000297204.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 6 6 6 6 7 7 8 9 11 11 11 12 12 12 5 11 10 12 10 5 7 10 13 8 8 9 14 15 9 16 17 18 19 20 21 22 23 24 1.3815 1.448 1.381 1.4517 1.2038 1.5124 1.5071 1.5246 1.1287 1.34 1.4995 1.5013 1.1117 1.1162 1.3366 1.0885 1.0828 1.0905 1.0974 1.0941 1.0935 1.0947 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 5 7 7 10 1 1 4 8 8 8 9 9 14 4 4 9 5 5 6 6 6 7 2 2 3 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 10 13 10 13 13 4 8 8 9 14 15 14 15 15 9 16 16 6 17 17 7 18 18 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 117.4407 116.8229 111.536 110.1793 108.5323 108.2743 109.5752 108.7017 107.3615 127.5788 125.0255 113.5943 109.5023 109.0318 109.7729 108.7593 105.8869 122.6077 114.6302 122.7619 120.7629 123.4643 115.7725 123.4095 115.1004 121.49 122.0246 107.0992 130.8661 101.887 110.242 110.165 111.0571 111.1647 111.8955 102.6828 109.7684 109.3509 112.0619 111.9476 110.716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 10 10 10 7 7 10 10 13 13 5 5 10 10 13 13 5 5 7 7 13 13 1 1 4 4 9 9 14 14 15 15 8 8 14 14 15 15 4 4 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 5 5 11 11 11 10 10 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 4 8 19 20 21 3 4 22 23 24 1 8 1 8 1 8 9 16 9 16 9 16 2 3 2 3 2 3 6 17 6 17 5 17 5 17 5 17 7 18 7 18 7 18 6 18 6 18 -175.5046 6.5573 177.6231 59.6561 -64.3195 -0.6164 -179.5753 177.4683 58.1281 -63.5141 -164.7871 13.2174 74.9358 -107.0597 -43.978 134.0265 -13.4449 166.6955 107.9453 -71.9144 -133.6426 46.4978 -137.2453 43.9219 100.531 -78.3018 -18.4351 162.7322 178.2409 -1.9403 0.6443 -179.5369 -14.2546 165.9132 -137.3688 42.799 107.2042 -72.6279 14.084 -166.0445 137.0498 -43.0787 -107.5268 72.3447 0.1431 -179.7204 179.9914 0.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4421 LenP2D= 15346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00379 0.00937 0.01033 0.01080 0.01349 0.01644 0.01717 0.01829 0.01910 0.01942 0.02034 0.04111 0.04328 0.05259 0.06413 0.06568 0.06774 0.10032 0.10166 0.10230 0.10581 0.10645 0.11431 0.14710 0.15445 0.15997 0.16000 0.16004 0.16010 0.16054 0.16086 0.16203 0.16802 0.19909 0.21837 0.22736 0.23844 0.24757 0.25242 0.26066 0.29541 0.29722 0.30338 0.30822 0.31135 0.31927 0.32014 0.32388 0.33398 0.33970 0.34025 0.34296 0.34304 0.34381 0.34721 0.34921 0.35159 0.35409 0.38158 0.40110 0.45185 0.51415 0.54166 0.59475 0.89917 RFO step: Lambda=-3.88039311D-08. 1 2 0.00137127 0.00000089 0.00000131 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65663 2.76465 2.64707 2.80255 2.35677 2.86091 2.88098 2.91590 2.09292 2.56895 2.86335 2.85915 2.10036 2.10297 2.56230 2.07250 2.07075 2.07564 2.07856 2.09255 2.09419 2.07681 2.08464 2.08432 2.04253 2.01550 1.95878 1.93615 1.90891 1.89427 1.91187 1.85065 1.90646 2.20474 2.17198 1.97859 1.91559 1.92204 1.90606 1.90557 1.83005 2.14863 2.02303 2.11132 2.13521 2.10855 2.03943 2.15744 2.04348 2.08222 2.15070 1.90713 2.22456 1.84024 1.93389 1.93926 1.92086 1.91787 1.91082 1.82979 1.92583 1.92214 1.94154 1.93961 1.90424 -3.07142 0.07363 3.10417 1.02639 -1.10198 0.01154 -3.09009 3.11486 1.02282 -1.08046 -2.99828 0.13994 1.16259 -1.98238 -0.87271 2.26550 -0.14933 3.01406 1.99678 -1.12302 -2.27320 0.89019 -2.65901 0.52470 1.46448 -1.63500 -0.58817 2.59554 3.12987 -0.00975 -0.00777 3.13580 -0.11894 3.02075 -2.25540 0.88429 2.02167 -1.12182 0.10910 -3.02185 2.25084 -0.88012 -2.04060 1.11163 0.02805 -3.12441 -3.13641 -0.00568 0.00005 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00016 -0.00011 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00008 -0.00014 0.00000 -0.00010 0.00013 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00006 -0.00005 -0.00006 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00011 0.00006 -0.00038 -0.00042 -0.00037 -0.00010 0.00012 0.00014 0.00015 0.00015 -0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00008 -0.00002 -0.00006 -0.00013 -0.00017 -0.00019 -0.00022 0.00063 0.00086 0.00068 0.00092 0.00070 0.00093 0.00010 0.00016 0.00005 0.00011 -0.00004 -0.00009 -0.00004 -0.00010 -0.00009 -0.00015 0.00000 0.00004 0.00001 0.00006 0.00005 0.00010 0.00003 -0.00002 0.00007 0.00002 0.00005 0.00000 0.00007 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 0.00005 -0.00004 -0.00007 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00008 0.00013 -0.00004 0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00006 -0.00001 0.00005 0.00005 -0.00010 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00004 -0.00012 0.00004 0.00008 -0.00007 0.00005 -0.00006 0.00000 0.00003 0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00078 0.00039 -0.00008 -0.00007 -0.00012 -0.00007 -0.00010 0.00067 0.00064 0.00070 -0.00073 -0.00035 -0.00078 -0.00040 -0.00078 -0.00040 0.00033 0.00026 0.00037 0.00030 0.00041 0.00035 0.00107 0.00104 0.00107 0.00104 0.00103 0.00100 0.00054 0.00029 0.00009 -0.00015 0.00020 0.00044 0.00027 0.00051 0.00028 0.00052 -0.00023 -0.00028 -0.00030 -0.00035 -0.00028 -0.00034 -0.00004 0.00001 0.00003 0.00008 0.00007 0.00002 0.00023 -0.00013 0.00000 -0.00004 -0.00010 -0.00006 0.00003 -0.00005 -0.00010 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00007 0.00008 0.00006 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00007 0.00007 -0.00013 0.00006 -0.00011 0.00004 0.00000 0.00009 -0.00009 -0.00018 0.00009 0.00008 -0.00011 0.00004 -0.00006 0.00006 0.00006 0.00001 0.00006 0.00006 0.00003 -0.00004 -0.00001 -0.00010 0.00088 0.00045 -0.00046 -0.00049 -0.00049 -0.00017 0.00002 0.00081 0.00079 0.00085 -0.00079 -0.00037 -0.00079 -0.00037 -0.00074 -0.00032 0.00030 0.00020 0.00023 0.00013 0.00022 0.00012 0.00170 0.00190 0.00176 0.00196 0.00173 0.00193 0.00063 0.00045 0.00014 -0.00005 0.00017 0.00035 0.00023 0.00041 0.00019 0.00037 -0.00023 -0.00023 -0.00029 -0.00029 -0.00023 -0.00023 -0.00001 -0.00001 0.00009 0.00010 2.65670 2.76467 2.64730 2.80242 2.35678 2.86087 2.88088 2.91585 2.09295 2.56890 2.86325 2.85910 2.10035 2.10297 2.56229 2.07249 2.07074 2.07561 2.07854 2.09252 2.09417 2.07682 2.08463 2.08430 2.04252 2.01549 1.95873 1.93609 1.90899 1.89432 1.91188 1.85060 1.90642 2.20476 2.17201 1.97855 1.91558 1.92203 1.90604 1.90561 1.83008 2.14870 2.02309 2.11118 2.13527 2.10844 2.03947 2.15744 2.04357 2.08213 2.15052 1.90723 2.22464 1.84013 1.93393 1.93921 1.92092 1.91793 1.91082 1.82985 1.92589 1.92217 1.94150 1.93960 1.90414 -3.07053 0.07409 3.10370 1.02590 -1.10247 0.01138 -3.09007 3.11567 1.02361 -1.07961 -2.99906 0.13957 1.16180 -1.98275 -0.87346 2.26518 -0.14903 3.01427 1.99701 -1.12288 -2.27298 0.89031 -2.65731 0.52660 1.46624 -1.63304 -0.58644 2.59747 3.13050 -0.00930 -0.00763 3.13576 -0.11877 3.02110 -2.25517 0.88470 2.02187 -1.12145 0.10887 -3.02209 2.25055 -0.88041 -2.04083 1.11140 0.02803 -3.12441 -3.13632 -0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.006936 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.399918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 6 6 6 6 7 7 8 9 11 11 11 12 12 12 5 11 10 12 10 5 7 10 13 8 8 9 14 15 9 16 17 18 19 20 21 22 23 24 1.4058 1.463 1.4008 1.483 1.2472 1.5139 1.5245 1.543 1.1075 1.3594 1.5152 1.513 1.1115 1.1128 1.3559 1.0967 1.0958 1.0984 1.0999 1.1073 1.1082 1.099 1.1031 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 5 5 5 7 7 10 1 1 4 8 8 8 9 9 14 4 4 9 5 5 6 6 6 7 2 2 3 1 1 1 19 19 20 2 2 2 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 10 13 10 13 13 4 8 8 9 14 15 14 15 15 9 16 16 6 17 17 7 18 18 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 117.0283 115.4796 112.2296 110.9334 109.3725 108.5334 109.5419 106.0343 109.2318 126.3223 124.4456 113.3649 109.7551 110.1246 109.2092 109.1809 104.8541 123.1077 115.9109 120.9695 122.3383 120.8109 116.8507 123.6122 117.0828 119.3022 123.226 109.2707 127.4578 105.4377 110.804 111.1117 110.0574 109.886 109.4817 104.8391 110.3418 110.1306 111.242 111.1315 109.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 5 12 12 10 10 10 7 7 10 10 13 13 5 5 10 10 13 13 5 5 7 7 13 13 1 1 4 4 9 9 14 14 15 15 8 8 14 14 15 15 4 4 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 5 5 11 11 11 10 10 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 8 19 20 21 3 4 22 23 24 1 8 1 8 1 8 9 16 9 16 9 16 2 3 2 3 2 3 6 17 6 17 5 17 5 17 5 17 7 18 7 18 7 18 6 18 6 -175.9791 4.2189 177.8556 58.808 -63.1388 0.6613 -177.0489 178.4686 58.6033 -61.9059 -171.7886 8.018 66.6116 -113.5819 -50.0028 129.8037 -8.5558 172.6931 114.4069 -64.3442 -130.2448 51.0041 -152.3498 30.0633 83.9084 -93.6784 -33.6996 148.7136 179.3283 -0.5585 -0.4451 179.6682 -6.8148 173.0762 -129.2247 50.6663 115.8332 -64.2758 6.2512 -173.1393 128.9635 -50.427 -116.9176 63.6919 1.607 -179.0153 -179.7032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699048 0.000000 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-0.14432 -0.10116 -0.11677 0.07346 0.09904 0.03760 0.13229 0.00362 0.00875 0.00727 -0.00312 0.02575 0.00787 -0.00158 0.00339 -0.00172 0.00051 0.00490 -0.00589 0.00216 -0.00078 -0.00003 -0.00027 -0.00073 -0.00007 -0.00004 0.00389 0.00007 -0.00003 0.00027 0.00004 -0.00008 -0.00001 -0.00081 -0.00348 0.00119 -0.00222 -0.00024 0.00447 0.00553 0.01311 -0.00900 -0.04418 -0.00152 0.02381 -0.04007 -0.03060 -0.06179 0.02490 -0.00240 -0.00027 -0.02100 -0.07402 0.02970 -0.02337 0.05212 0.04420 0.08930 0.02427 -0.04039 -0.01448 0.13684 0.02034 0.00522 0.00543 -0.10882 -0.10900 0.08291 0.12698 -0.28696 -0.00615 -1.03497 -0.63244 0.10971 -0.09957 -0.17905 0.25441 0.11211 -0.04558 0.48961 1.10385 0.61155 -0.93206 0.86866 -0.50182 -0.40546 0.07635 -0.25754 0.30674 -0.05795 -0.06898 -0.00691 -0.30863 -0.07716 -0.03376 -0.06631 -0.02403 -0.18787 0.22374 -0.15061 0.00226 -0.03758 0.13007 -0.12687 0.04203 0.25685 -0.04967 -0.09502 0.02228 -0.07982 0.32859 -0.14334 -0.08084 0.07026 0.01591 -0.29041 -0.02102 0.01344 -0.13256 0.48799 0.11513 -0.39249 -0.01750 0.13348 0.38969 0.20710 -1.33914 0.44140 -0.20622 0.15964 -0.32390 0.47735 -0.19037 0.29337 1.19777 0.15606 0.66287 -1.23028 0.02124 -0.51396 0.55427 -1.09638 -0.20935 0.31882 0.19375 -0.01979 0.05774 0.06028 0.06632 0.40472 0.37126 0.00313 0.00873 -0.01167 -0.00621 -0.17057 -0.05063 0.00125 -0.00929 -0.00482 -0.00052 0.05598 -0.01778 -0.00140 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13230 0.85937 0.94424 0.89156 1.17494 1.00260 1.27060 0.35551 0.17437 0.45513 1.13237 0.85930 0.95206 0.87333 0.99156 1.24194 1.20410 0.14331 0.46125 0.39826 1.13245 0.85921 0.97613 0.81992 1.29474 1.03549 1.08360 0.43269 0.36276 0.19069 1.17421 0.81397 0.72290 0.68937 0.87369 0.89309 0.91045 0.05262 0.02014 0.15376 1.17443 0.81400 0.76849 0.29450 0.93661 0.76027 0.84097 -0.02204 -0.03453 0.15167 1.17422 0.81422 0.72510 0.67172 0.90648 0.87428 0.91594 0.13349 0.06815 0.17607 1.17439 0.81408 0.74889 0.50068 0.91534 0.87545 0.81907 0.14479 0.02370 0.20969 1.17425 0.81419 0.73389 0.52235 0.91411 0.89108 0.84883 0.16266 0.07767 0.26722 1.17443 0.81415 0.75396 0.49112 0.88213 0.92943 0.78474 0.06036 0.12687 0.17807 1.17459 0.81385 0.80776 0.22529 0.84596 0.73878 0.87970 0.04506 0.16318 0.06663 1.17432 0.81428 0.75136 0.67806 0.84515 0.83753 0.97022 0.12744 0.15103 0.18917 1.17433 0.81433 0.75378 0.65910 0.76592 0.96396 0.92217 0.10788 0.18965 0.15673 0.49671 0.24446 0.50943 0.28423 0.50396 0.26439 0.51862 0.23998 0.51963 0.24168 0.51865 0.26296 0.51495 0.24481 0.51579 0.25739 0.51701 0.26340 0.51562 0.25317 0.51381 0.24917 0.51395 0.24738 -0.7109 -0.3564 0.6015 0.9971 -56.0479 -62.7865 -76.8654 1.8371 1.3286 -0.5418 9.1854 2.4467 -11.6322 1.8371 1.3286 -0.5418 24.5210 -27.0556 -24.2048 -13.6708 -17.4755 -16.2039 -4.9086 -7.0181 -9.1014 5.8909 -1403.0866 -870.7695 -292.3949 11.1575 35.9427 39.2560 30.8422 63.1520 37.9711 -396.5240 -328.0416 -212.2453 3.7951 14.3297 16.3684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.945968 0.000000 3.264219 2.330668 0.000000 2.381269 2.402034 2.505409 0.000000 1.405829 3.680148 2.938669 1.513930 0.000000 3.851987 5.177498 4.267708 3.026445 2.519452 0.000000 3.739425 3.103528 3.318966 1.524549 2.522420 2.529610 0.000000 2.467475 4.803077 3.745607 2.543273 1.359431 1.515221 2.879681 0.000000 4.249582 4.361417 4.033699 2.533961 2.856527 1.512996 1.355910 2.530497 0.000000 2.951684 1.400768 1.247152 1.543030 2.518368 4.040241 2.490114 3.557945 3.520951 0.000000 1.462991 5.342532 4.295675 3.749623 2.446624 4.399681 4.963389 2.884731 5.192347 4.269246 0.000000 5.040865 1.483045 2.738155 3.781705 4.915473 6.355238 4.398086 5.996144 5.564036 2.439042 6.320116 0.000000 2.562585 2.425148 3.273057 1.107526 2.151966 3.869228 2.163433 3.297248 3.295088 2.133453 3.987123 3.887181 0.000000 4.520947 6.121980 5.355869 3.873902 3.284413 1.111465 3.283351 2.160952 2.151997 5.051591 4.899064 7.368246 4.545971 0.000000 4.475178 5.632756 4.356623 3.735329 3.217016 1.112844 3.219816 2.166712 2.152663 4.420403 4.881973 6.632887 4.709721 1.762938 0.000000 4.592485 2.962903 3.787967 2.233449 3.509710 3.528068 1.096722 3.974406 2.138157 2.843429 5.910500 4.168125 2.530567 4.189905 4.144597 0.000000 2.760086 5.735541 4.473894 3.536415 2.138889 2.235294 3.973451 1.095796 3.520509 4.450646 2.580501 6.870247 4.198712 2.538860 2.624406 5.067378 0.000000 5.345058 5.079464 4.892264 3.525123 3.953386 2.238034 2.121958 3.524932 1.098379 4.398371 6.267731 6.199917 4.195604 2.531536 2.609246 2.457894 4.428365 0.000000 2.051066 5.661841 4.768545 4.426131 3.328691 5.466541 5.778210 3.954559 6.159741 4.754509 1.099924 6.514203 4.484247 5.978233 5.950913 6.642741 3.675416 7.248609 0.000000 2.125391 5.637187 4.143261 4.100579 2.742756 4.300375 5.191443 2.867452 5.255744 4.415984 1.107329 6.480892 4.587176 4.870003 4.531203 6.190617 2.394257 6.300312 1.808714 0.000000 2.129878 6.052078 5.151962 4.167250 2.778867 4.327100 5.194721 2.879355 5.251006 4.992447 1.108200 7.163397 4.330393 4.576075 4.910969 6.174724 2.358695 6.270639 1.807534 1.809088 0.000000 5.815016 2.059627 3.803235 4.458083 5.714695 7.146271 4.968934 6.838401 6.213883 3.319119 7.145635 1.099001 4.345147 8.106197 7.501841 4.534579 7.750748 6.766397 7.282712 7.410939 7.943304 0.000000 5.546085 2.133958 2.706879 4.120279 5.221298 6.289096 4.464189 6.122556 5.472798 2.720780 6.773478 1.103146 4.466848 7.337818 6.400634 4.215251 7.010088 5.994985 7.079230 6.777686 7.617610 1.817479 0.000000 4.891761 2.131174 2.740601 4.162949 5.039178 6.747476 5.051042 6.172698 6.168386 2.741444 6.028157 1.102974 4.265899 7.783491 6.990112 5.004355 6.923306 6.914944 6.071297 6.151017 6.970039 1.816137 1.797208 0.000000 1.2299737 0.7224739 0.5169508 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= 143 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4402 LenP2D= 15252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.800866421018 -574.776413392349 0.024453028669 -574.951603453018 -0.175190060669 -574.956965801676 -0.005362348658 -575.037621461888 -0.080655660212 -575.040498191969 -0.002876730081 -575.040758118219 -0.000259926250 -575.040869172469 -0.000111054250 -575.040872733699 -0.000003561230 -575.040892456901 -0.000019723201 -575.040892610337 -0.000000153436 -575.040892643002 -0.000000032665 -575.040892721037 -0.000000078036 -575.040892723775 -0.000000002738 -575.040892723974 -0.000000000198 -575.040892724005 -0.000000000031 -575.040892724035 -0.000000000030 -575.040892724 17 5.729479396811e+02 -2.777039888798e+03 9.127692721584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79705967e-01 -1.40234211e-01 2.36628835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007228548 -0.007547927 0.002307707 0.002469066 0.002899893 0.019649206 -0.011574471 -0.007297108 -0.068377041 -0.009635581 -0.001111418 0.009441851 0.013871429 0.002442603 0.009948917 -0.006573539 0.003167203 -0.007087729 0.012359937 -0.002108400 0.009092968 -0.008262031 0.006380707 -0.005356852 -0.013560154 0.009854246 -0.007877616 0.006462364 0.003130485 0.060720692 0.010516028 -0.005481672 0.006302952 0.005285980 0.000234281 0.003197033 -0.001457272 0.001191476 -0.015051571 0.001193602 0.000529443 -0.001401021 -0.001938492 0.002255575 0.001429720 0.002630003 0.006191406 0.000973772 -0.005341896 -0.007753451 -0.000482946 0.002870288 0.005664228 0.000941687 -0.005976566 -0.005807364 -0.001069097 -0.004450489 -0.001816310 -0.007174534 -0.009263130 -0.000341069 0.001979138 0.006485012 -0.001677031 -0.002094549 0.003964586 0.001629780 -0.005676779 0.002696779 -0.004629579 -0.004335907 0.068377041 0.012606719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.051234748268 -575.051254564022 -0.000019815755 -575.051254252332 0.000000311691 -575.051254659351 -0.000000407019 -575.051254685494 -0.000000026143 -575.051254689554 -0.000000004060 -575.051254689869 -0.000000000315 -575.051254689897 -0.000000000027 -575.051254689897 -0.000000000001 -575.051254690 9 5.722946927850e+02 -2.757069073025e+03 9.032208332271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803490 -18.785647 -18.755798 -10.023318 -9.954587 -9.946991 -9.943320 -9.926023 -9.906130 -9.906084 -9.904975 -9.891808 -1.003322 -0.960755 -0.926113 -0.765130 -0.701387 -0.677140 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1.329505 1.378893 1.505097 1.665686 1.725492 1.798571 22.339301 22.475468 22.501022 22.507080 22.523980 22.621223 22.665419 22.683981 22.747332 41.507959 41.543858 41.571166 29.116045 29.116421 29.116853 15.957117 15.957237 15.958572 15.958278 15.955249 15.957405 15.955535 15.957353 15.955545 2.490833 2.536505 2.830737 1.508076 1.511473 1.698541 1.633604 1.640291 1.548668 1.528405 1.784538 1.374212 1.462573 1.335137 1.391218 1.307757 1.237448 1.748846 1.230213 1.183890 1.413693 1.431924 1.382336 1.395244 1.560497 2.142487 1.508271 1.779893 1.982800 2.312468 1.907076 1.763357 1.622723 2.094800 1.670545 1.716757 1.945048 1.883685 1.249703 1.271126 1.298964 1.244792 1.234796 1.375753 1.423611 1.645305 1.212707 1.611972 1.250708 1.393163 1.389090 1.370699 1.465409 1.498716 1.222277 1.540519 1.643170 1.372818 1.256679 1.518800 1.929306 1.322198 1.836845 1.831187 1.382745 1.998372 1.741404 1.747245 1.887944 2.067074 1.806561 1.488949 1.606337 1.704481 1.763817 1.971844 1.941304 2.047207 1.994134 2.287580 2.757432 2.192221 2.345688 2.345087 2.534789 1.900070 1.853426 2.508985 2.613845 2.625200 2.630211 2.627148 2.713802 2.718682 2.871330 2.799440 2.955899 2.983429 2.884492 2.967381 2.950510 2.824476 2.801092 2.607296 2.528438 2.650025 2.753272 2.605291 2.635457 2.715583 2.739305 2.918208 3.021670 2.706172 2.778135 2.965274 3.047558 5.098546 5.342132 5.406212 57.402408 57.399823 57.393771 57.393731 57.390089 57.404655 57.399025 57.404134 57.383302 105.849233 105.841189 105.842115 5.722946927850D+02 PT1099.900S 2018-04-21T17:21:04.000+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 O O O C C C C C C C C C H H H H H H H H H H H H -0.260625 -0.257484 -0.187673 -0.304206 0.315623 -0.459681 -0.226084 -0.406245 -0.195254 0.239190 -0.538569 -0.507844 0.258837 0.206341 0.231642 0.241400 0.238687 0.218386 0.240246 0.226821 0.219592 0.231204 0.237017 0.238676 0.00000 -9.94699 -9.94332 -9.92602 -9.90613 -9.90608 -9.90498 -9.89181 -1.00332 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22.47547 22.50102 22.50708 22.52398 22.62122 22.66542 22.68398 22.74733 41.50796 41.54386 41.57117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80349 -18.78565 -18.75580 -10.02332 -9.95459 -9.94699 -9.94332 -9.92602 -9.90613 -9.90608 -9.90498 -9.89181 -1.00332 -0.96076 -0.92611 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13234 0.85935 0.94529 0.90388 1.15678 0.99378 1.27776 0.34768 0.19059 0.46144 1.13242 0.85926 0.95372 0.89111 0.97024 1.24636 1.19366 0.14789 0.46645 0.40832 1.13254 0.85914 0.97914 0.84520 1.30348 1.02309 1.04943 0.44557 0.34944 0.22911 1.17423 0.81398 0.72402 0.68563 0.86382 0.88487 0.92111 0.04857 0.02777 0.15192 1.17448 0.81402 0.76776 0.31999 0.92970 0.74815 0.83578 -0.02781 -0.03963 0.15774 1.17424 0.81422 0.72469 0.68065 0.90020 0.86859 0.91859 0.12973 0.07834 0.17395 1.17443 0.81411 0.74966 0.51689 0.91827 0.86357 0.80469 0.13926 0.02958 0.21120 1.17429 0.81421 0.73394 0.54357 0.90782 0.88453 0.83654 0.15397 0.06863 0.27284 1.17446 0.81417 0.75366 0.50671 0.87917 0.92338 0.77472 0.03965 0.12115 0.19887 1.17470 0.81390 0.80770 0.25741 0.83278 0.73810 0.84449 0.03863 0.15930 0.07717 1.17435 0.81431 0.74799 0.68582 0.82030 0.85571 0.95938 0.12324 0.16711 0.19001 1.17437 0.81434 0.75148 0.67071 0.75857 0.96241 0.90885 0.11132 0.19491 0.15818 0.50506 0.23611 0.50826 0.27827 0.50607 0.26614 0.51422 0.24789 0.51486 0.25553 0.51494 0.27217 0.51351 0.24581 0.51065 0.26256 0.51152 0.27284 0.51332 0.25443 0.50991 0.24991 0.50987 0.24692 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.268885 -0.269435 -0.216140 -0.295927 0.319814 -0.463194 -0.221661 -0.390335 -0.185948 0.255821 -0.538215 -0.505130 0.258828 0.213473 0.227794 0.237887 0.229614 0.212885 0.240685 0.226781 0.215644 0.232250 0.240179 0.243211 0.00000 -2.54888886e-01 1.20241336e-01 1.83145813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6479 0.3056 0.4655 0.8543 -54.0799 -63.6089 -76.5276 2.7653 0.9357 -2.0334 10.6589 1.1299 -11.7888 2.7653 0.9357 -2.0334 30.1566 -19.7898 -30.4626 -17.4968 -15.6794 -19.2575 -4.6878 -2.5752 -10.6224 3.3291 -1449.2830 -881.8007 -263.5959 -0.3499 22.6685 30.4510 17.2517 52.5651 26.9039 -412.8582 -340.4590 -217.5151 -0.5916 14.4277 10.7190 0 -575.0512547 5.918E-9 2.175E-5 7.924643,0.8400644,-8.7647074,2.0559443,0.6957041,-1.5117604 C01 [X(C9H12O3)] -0.2548889 0.1202413 0.1831458 @ 0.000003484 -0.000048409 0.000009112 0.000045398 -0.000002130 -0.000024004 0.000025703 0.000012262 -0.000010367 -0.000011378 0.000022447 -0.000041204 -0.000036640 0.000077230 -0.000016634 0.000014805 -0.000023003 0.000009088 0.000001827 -0.000055556 0.000000875 0.000022528 0.000028701 0.000006476 -0.000024941 0.000001719 -0.000003217 -0.000079205 -0.000011840 0.000043306 -0.000012184 -0.000013837 -0.000018500 0.000007644 -0.000000175 0.000008066 0.000009942 0.000003752 0.000022294 0.000004464 -0.000005022 0.000001680 -0.000003356 -0.000005539 -0.000004247 -0.000019328 0.000010037 -0.000004459 0.000015106 -0.000001278 0.000005947 0.000011839 -0.000010893 0.000005505 0.000011082 0.000006375 -0.000002458 0.000002497 -0.000001592 0.000012732 0.000017029 0.000000508 -0.000009281 -0.000002952 0.000001393 0.000000978 0.000001105 -0.000006143 0.000011464 -0.000004470 0.000020991 -0.000003152 156.09449999999998 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297204 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30899.inp" -scrdir="/scratch/" chk=000297204-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 000297204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000029 0.013640 0.004102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.401818e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.5022831278 144 336 144 45 45 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 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.945968 0.000000 3.264219 2.330669 0.000000 2.381269 2.402034 2.505410 0.000000 1.405829 3.680148 2.938669 1.513929 0.000000 3.851987 5.177498 4.267708 3.026445 2.519452 0.000000 3.739425 3.103528 3.318966 1.524550 2.522420 2.529610 0.000000 2.467475 4.803077 3.745608 2.543272 1.359432 1.515221 2.879680 0.000000 4.249582 4.361416 4.033699 2.533961 2.856528 1.512996 1.355909 2.530497 0.000000 2.951683 1.400768 1.247152 1.543031 2.518367 4.040241 2.490115 3.557945 3.520951 0.000000 1.462991 5.342532 4.295674 3.749622 2.446624 4.399681 4.963390 2.884732 5.192348 4.269245 0.000000 5.040864 1.483046 2.738155 3.781705 4.915473 6.355238 4.398087 5.996144 5.564035 2.439042 6.320116 0.000000 2.562585 2.425148 3.273058 1.107526 2.151966 3.869229 2.163434 3.297248 3.295089 2.133452 3.987123 3.887181 0.000000 4.520948 6.121980 5.355869 3.873902 3.284414 1.111465 3.283351 2.160952 2.151997 5.051591 4.899065 7.368246 4.545971 0.000000 4.475179 5.632756 4.356623 3.735330 3.217016 1.112844 3.219816 2.166712 2.152664 4.420404 4.881974 6.632887 4.709721 1.762938 0.000000 4.592485 2.962903 3.787967 2.233449 3.509709 3.528067 1.096722 3.974405 2.138156 2.843429 5.910500 4.168125 2.530567 4.189904 4.144597 0.000000 2.760087 5.735541 4.473894 3.536415 2.138889 2.235294 3.973451 1.095796 3.520509 4.450646 2.580501 6.870247 4.198712 2.538860 2.624406 5.067378 0.000000 5.345058 5.079464 4.892264 3.525123 3.953386 2.238033 2.121957 3.524931 1.098379 4.398370 6.267731 6.199917 4.195605 2.531536 2.609246 2.457894 4.428365 0.000000 2.051066 5.661841 4.768545 4.426131 3.328691 5.466541 5.778210 3.954559 6.159741 4.754509 1.099924 6.514203 4.484247 5.978233 5.950913 6.642740 3.675416 7.248609 0.000000 2.125391 5.637187 4.143261 4.100579 2.742756 4.300375 5.191443 2.867453 5.255745 4.415984 1.107328 6.480892 4.587176 4.870003 4.531204 6.190616 2.394257 6.300312 1.808714 0.000000 2.129879 6.052078 5.151962 4.167250 2.778867 4.327100 5.194721 2.879356 5.251007 4.992447 1.108200 7.163397 4.330393 4.576075 4.910969 6.174724 2.358695 6.270639 1.807534 1.809088 0.000000 5.815015 2.059627 3.803235 4.458083 5.714695 7.146270 4.968935 6.838401 6.213883 3.319119 7.145635 1.099001 4.345147 8.106197 7.501842 4.534579 7.750748 6.766397 7.282712 7.410939 7.943304 0.000000 5.546084 2.133958 2.706880 4.120280 5.221297 6.289096 4.464190 6.122556 5.472798 2.720780 6.773478 1.103144 4.466848 7.337819 6.400635 4.215251 7.010088 5.994985 7.079230 6.777686 7.617610 1.817478 0.000000 4.891760 2.131175 2.740600 4.162949 5.039178 6.747476 5.051042 6.172698 6.168386 2.741444 6.028157 1.102974 4.265898 7.783491 6.990113 5.004355 6.923306 6.914943 6.071297 6.151017 6.970039 1.816137 1.797207 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,6,7,8,4,5,10,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.1/rA:24OOO1CC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s2s3s4;s1;s2;s4;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2299735 0.7224740 0.5169508 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= 4656 NPrTT= 23724 LenC2= 4402 LenP2D= 15252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.815758918870 -574.741402477271 0.074356441599 -574.948301229307 -0.206898752036 -574.951165327223 -0.002864097916 -575.021856595961 -0.070691268738 -575.050624178070 -0.028767582109 -575.050917548287 -0.000293370217 -575.051127865211 -0.000210316924 -575.051132919481 -0.000005054270 -575.051264922953 -0.000132003472 -575.051263942294 0.000000980659 -575.051265329258 -0.000001386964 -575.051265312766 0.000000016492 -575.051265364330 -0.000000051563 -575.051265367064 -0.000000002734 -575.051265367286 -0.000000000222 -575.051265367292 -0.000000000006 -575.051265367301 -0.000000000009 -575.051265367 18 5.722946431168e+02 -2.757068917682e+03 9.032207260700e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 1.70D+02 6.70D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 5.72D+01 1.81D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.57D-01 5.76D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 6.28D-05 1.01D-03. 41 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 4.44D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 6.30D-13 8.15D-08. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 3.43D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.766 10.392 107.867 -12.815 -2.447 77.009 204.861 36.965 171.895 -45.897 -10.368 154.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800.600S 2018-04-21T17:24:31.000+02:00 -18.80349 -18.78565 -18.75579 -10.02332 -9.95459 -9.94699 -9.94332 -9.92603 -9.90613 -9.90609 -9.90498 -9.89181 -1.00332 -0.96075 -0.92611 -0.76513 -0.70139 -0.67714 -0.65324 -0.62580 -0.58393 -0.52278 -0.50692 -0.46816 -0.45474 -0.43513 -0.42431 -0.40913 -0.40309 -0.40151 -0.39723 -0.37918 -0.36903 -0.36196 -0.35175 -0.33880 -0.32159 -0.30304 -0.29089 -0.28251 -0.27427 -0.25326 -0.23470 -0.21082 -0.18335 -0.04626 -0.00872 0.00181 0.04736 0.05229 0.09640 0.09940 0.10611 0.12300 0.13119 0.13863 0.14935 0.15487 0.16236 0.16625 0.17059 0.17616 0.18331 0.18957 0.19712 0.21767 0.22495 0.23028 0.23459 0.25305 0.25510 0.26243 0.27833 0.28117 0.29713 0.30121 0.30956 0.32673 0.33440 0.34075 0.35284 0.37174 0.37748 0.38565 0.39987 0.41498 0.46032 0.46621 0.47678 0.48776 0.50367 0.50748 0.51912 0.52696 0.54779 0.56141 0.59131 0.61987 0.62157 0.70015 0.71527 0.73498 0.76099 0.76479 0.79794 0.83747 0.84688 0.85069 0.87219 0.90532 0.92631 0.96016 0.98212 1.01484 1.03205 1.03846 1.04525 1.05881 1.06942 1.08275 1.10157 1.10745 1.14024 1.17838 1.21356 1.25451 1.32951 1.37891 1.50511 1.66570 1.72549 1.79857 22.33930 22.47547 22.50102 22.50708 22.52399 22.62122 22.66541 22.68398 22.74733 41.50796 41.54386 41.57116 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.268860 -0.269423 -0.216151 -0.295896 0.319741 -0.463133 -0.221589 -0.390414 -0.185984 0.255811 -0.538209 -0.505153 0.258842 0.213476 0.227797 0.237849 0.229641 0.212880 0.240681 0.226788 0.215654 0.232256 0.240182 0.243214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.268860 -0.269423 -0.216151 -0.037054 0.319741 -0.021861 0.016259 -0.160773 0.026897 0.255811 0.144914 0.210498 0.00000 -2.64833830e-01 -1.04979795e-01 -1.78232821e-01 1.23766447e+02 1.03915281e+01 1.07866775e+02 -1.28148165e+01 -2.44743381e+00 7.70092426e+01 -0.0007 -0.0004 -0.0001 1.3733 8.5462 9.7970 35.7264 55.5698 82.1751 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 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 35.6554 55.5278 82.1607 104.2427 127.8006 182.8084 200.6427 210.7533 229.8892 270.3789 286.2241 339.1949 394.6233 427.6242 491.1784 549.3540 565.3353 671.0230 675.5634 739.1746 744.8606 790.8556 874.5760 885.4004 912.3506 945.4490 966.6719 977.9260 991.2733 1008.1001 1091.1823 1111.8645 1113.4530 1116.3314 1148.2550 1151.3230 1174.8697 1175.8874 1181.5347 1254.2279 1291.6720 1339.1301 1357.5947 1384.1345 1421.4560 1434.1664 1452.2098 1452.4784 1464.1097 1465.1254 1476.1270 1655.0195 1672.0604 1701.9675 2935.0175 2957.7309 2965.8492 3000.1966 3003.6412 3044.4962 3105.1978 3108.7949 3124.1494 3142.4571 3145.8266 3147.6116 4.9971 3.6752 3.4402 1.0992 3.2553 4.2298 3.3417 2.0478 2.2323 3.6723 1.6791 4.5454 3.3395 4.6045 4.3859 5.5507 4.9139 1.7179 4.8099 3.5112 4.8888 1.3231 5.5548 4.8980 3.2527 1.8146 3.7144 1.3905 4.4513 2.6732 1.6424 2.6923 1.3034 1.3327 1.4357 1.6310 1.1158 1.5533 1.5028 1.4718 1.4062 1.6972 2.3962 1.6747 1.1719 1.1814 1.0873 1.0510 1.0501 1.0502 1.0514 9.1383 7.2500 7.1583 1.0621 1.0329 1.0948 1.0802 1.0309 1.1032 1.1045 1.0848 1.0996 1.0947 1.0945 1.1047 0.0037 0.0067 0.0137 0.0070 0.0313 0.0833 0.0793 0.0536 0.0695 0.1582 0.0810 0.3081 0.3064 0.4961 0.6234 0.9870 0.9253 0.4557 1.2934 1.1303 1.5981 0.4876 2.5033 2.2623 1.5952 0.9556 2.0450 0.7835 2.5770 1.6006 1.1522 1.9610 0.9521 0.9785 1.1153 1.2738 0.9074 1.2654 1.2361 1.3641 1.3823 1.7932 2.6020 1.8904 1.3951 1.4317 1.3510 1.3063 1.3262 1.3282 1.3498 14.7476 11.9424 12.2169 5.3904 5.3240 5.6741 5.7288 5.4796 6.0245 6.2746 6.1771 6.3237 6.3690 6.3819 6.4486 2.2792 0.0750 7.2880 0.6102 3.3271 2.5275 1.6915 2.6006 4.5758 9.6153 0.5789 8.2731 1.1933 4.1747 2.2299 0.5336 5.3222 20.5182 26.3423 44.6600 7.1187 22.8349 13.5404 18.3258 14.6425 6.2402 13.2476 3.0988 45.4178 27.7100 43.8523 246.3149 13.1182 19.2440 7.8847 38.2536 7.0426 48.7178 51.1754 54.3075 19.6865 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