Gaussian 09 GINC-KIMIK2124 CBGUSER 000051078 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.17869999999994 0 1 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22219.inp" -scrdir="/scratch/" chk=000051078.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 12 7 23 3 5 6 4 8 7 9 10 13 14 7 15 11 16 12 17 18 19 20 12 21 22 1.7443 1.3401 1.3767 1.4472 1.369 1.3966 1.3994 1.423 1.409 1.5189 1.0962 1.0946 1.3758 1.0825 1.3978 1.0847 1.3997 1.0859 1.0951 1.0944 1.0951 1.3935 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 5 2 2 4 3 3 7 2 2 2 10 10 13 2 2 7 1 1 4 3 3 11 4 4 12 5 5 5 18 18 19 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 5 6 6 4 8 8 7 9 9 10 13 14 13 14 14 7 15 15 4 6 6 11 16 16 12 17 17 18 19 20 19 20 20 12 21 21 11 22 22 99.245 125.555 110.1823 124.2627 107.1094 130.228 122.6626 107.062 118.7702 134.1678 112.2414 107.6413 108.6937 110.093 110.9866 106.9883 107.9273 120.9194 131.1532 126.4768 125.8041 107.7191 117.5496 122.0289 120.421 119.194 121.4526 119.3534 111.2056 110.2863 111.1794 108.1518 107.7382 108.1575 121.0372 119.413 119.5497 120.7863 119.5266 119.6871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 8 8 2 2 4 4 3 3 9 9 3 3 7 7 2 2 2 13 13 13 14 14 14 2 2 15 15 3 3 16 16 4 4 17 17 8 8 21 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 4 6 4 8 4 8 10 13 14 10 13 14 7 15 7 15 7 9 7 9 11 16 11 16 1 6 1 6 12 17 12 17 18 19 20 18 19 20 18 19 20 1 4 1 4 12 21 12 21 11 22 11 22 9 22 9 22 -0.0249 -179.9798 -179.9814 0.0117 0.0049 179.998 89.9925 -148.7073 -33.159 -89.9919 31.3083 146.8565 -0.0039 -179.9136 179.9827 0.0729 -0.0039 179.9971 -179.9977 0.0033 -179.9954 -0.2344 -0.0032 179.7578 -179.9599 0.0017 0.0389 -179.9996 0.001 -179.9988 -179.9977 0.0025 -60.6324 179.389 59.4204 179.4847 59.5061 -60.4625 61.2205 -58.7581 -178.7267 179.9632 0.0013 -0.1397 179.8984 -0.0012 179.9459 -179.7662 0.1809 -0.0053 -179.9884 179.9945 0.0114 0.0055 179.9886 -179.9416 0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4577 LenP2D= 15826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.82D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00397 0.00511 0.00585 0.01088 0.01932 0.01992 0.02032 0.02060 0.02094 0.02117 0.02128 0.02145 0.02169 0.03012 0.03324 0.04206 0.05463 0.05640 0.05717 0.09643 0.12898 0.14235 0.14824 0.15747 0.15948 0.15992 0.15997 0.16003 0.16051 0.16673 0.19764 0.20120 0.22069 0.22171 0.22696 0.24302 0.24562 0.25033 0.25611 0.29720 0.30654 0.33115 0.34068 0.34212 0.34231 0.34311 0.35030 0.35168 0.35252 0.35411 0.35863 0.37916 0.38841 0.40351 0.41240 0.43205 0.44861 0.45584 0.46282 0.47688 0.48361 0.50006 RFO step: Lambda=-7.46940303D-07. 1 2 3 0.00146717 0.00000213 0.00000000 0.00000181 0.00000045 0.00000045 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 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 3.44173 2.63062 2.65818 2.78252 2.64729 2.72374 2.67116 2.73764 2.68055 2.91840 2.08759 2.09061 2.63666 2.05713 2.66395 2.07030 2.66061 2.07036 2.08596 2.08895 2.08637 2.69720 2.07087 2.07067 1.70474 2.19171 1.89304 2.19595 1.88251 2.27162 2.12904 1.85972 2.08384 2.33961 1.97324 1.88297 1.89096 1.92300 1.92380 1.86622 1.91437 2.11717 2.25164 2.22377 2.18291 1.87510 2.05043 2.12761 2.10515 2.07266 2.09555 2.11494 1.93783 1.92320 1.93442 1.89016 1.88544 1.89135 2.11678 2.08372 2.08267 2.11360 2.09110 2.07848 1.38147 -1.82448 -3.07184 0.07448 -0.00252 -3.13937 1.38242 -2.76978 -0.75525 -1.67461 0.45637 2.47090 0.00624 -3.13877 3.07535 -0.06967 -0.00193 -3.13955 3.13539 -0.00223 3.13473 -0.00783 -0.00155 3.13907 3.09205 0.00566 -0.05435 -3.14075 0.00303 -3.13001 -3.13327 0.01688 -1.03359 -3.12773 1.06202 3.14119 1.04705 -1.04638 1.08566 -1.00848 -3.10191 -3.09540 -0.00738 0.04995 3.13797 0.00452 -3.14147 -3.13612 0.00108 -0.00013 -3.13782 3.13281 -0.00489 -0.00379 3.13393 -3.14099 -0.00327 -0.00004 -0.00006 -0.00017 -0.00010 -0.00001 -0.00004 -0.00003 -0.00033 -0.00006 0.00004 0.00000 -0.00012 -0.00017 -0.00006 -0.00005 -0.00001 0.00005 -0.00010 -0.00006 -0.00009 -0.00008 -0.00004 -0.00004 -0.00005 -0.00011 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00005 0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00006 0.00004 0.00002 -0.00010 0.00003 0.00007 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00007 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00006 0.00001 0.00004 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00008 -0.00012 -0.00028 -0.00006 0.00021 -0.00001 -0.00005 -0.00019 -0.00013 0.00003 -0.00003 -0.00007 -0.00016 -0.00007 -0.00005 -0.00001 0.00003 -0.00006 -0.00006 -0.00007 -0.00008 -0.00010 -0.00004 -0.00005 0.00000 0.00007 0.00001 -0.00007 0.00001 0.00005 -0.00006 0.00000 0.00009 -0.00010 -0.00009 0.00002 -0.00010 0.00015 0.00002 -0.00001 -0.00010 -0.00006 0.00015 0.00004 -0.00018 0.00007 0.00000 0.00003 -0.00003 -0.00006 0.00011 -0.00005 0.00008 0.00003 0.00001 -0.00006 -0.00002 -0.00005 0.00004 -0.00008 0.00005 0.00000 -0.00005 0.00005 -0.00526 -0.00667 -0.00089 -0.00009 -0.00081 -0.00002 -0.00142 -0.00127 -0.00132 -0.00152 -0.00137 -0.00141 0.00115 -0.00093 0.00123 -0.00084 0.00019 0.00074 -0.00052 0.00002 -0.00079 -0.00054 0.00010 0.00035 -0.00072 0.00050 -0.00138 -0.00016 -0.00025 -0.00022 0.00047 0.00051 -0.00012 -0.00012 -0.00009 -0.00020 -0.00020 -0.00017 -0.00030 -0.00029 -0.00026 0.00016 -0.00102 0.00245 0.00127 0.00001 0.00036 -0.00023 0.00011 0.00037 -0.00002 0.00033 -0.00006 -0.00025 0.00014 -0.00060 -0.00021 -0.00010 -0.00063 -0.00027 -0.00028 -0.00032 -0.00011 0.00006 -0.00075 0.00015 0.00006 0.00000 -0.00036 -0.00008 -0.00014 -0.00002 -0.00009 0.00009 -0.00025 -0.00013 -0.00024 -0.00020 -0.00004 -0.00009 -0.00014 -0.00068 0.00001 0.00013 -0.00003 -0.00015 -0.00004 0.00020 0.00007 -0.00007 0.00000 -0.00005 0.00013 -0.00021 0.00014 0.00015 -0.00017 -0.00018 0.00012 0.00007 -0.00035 0.00022 0.00013 -0.00012 0.00010 0.00002 -0.00014 0.00008 0.00006 0.00024 0.00017 0.00024 -0.00022 -0.00017 -0.00030 -0.00002 -0.00002 0.00004 0.00015 -0.00017 0.00002 0.00188 0.00164 -0.00116 -0.00147 0.00031 0.00000 0.00286 0.00309 0.00285 0.00113 0.00137 0.00113 0.00060 0.00110 0.00208 0.00258 -0.00106 -0.00139 -0.00078 -0.00111 0.00098 0.00115 0.00063 0.00080 0.00121 0.00142 0.00161 0.00182 0.00077 0.00134 0.00033 0.00090 0.00051 0.00051 0.00062 0.00027 0.00028 0.00038 0.00030 0.00031 0.00041 -0.00104 -0.00126 -0.00159 -0.00181 0.00017 0.00004 0.00000 -0.00013 0.00000 -0.00012 -0.00058 -0.00070 -0.00049 -0.00037 -0.00036 -0.00024 -0.00002 -0.00075 -0.00054 -0.00033 -0.00011 -0.00011 0.00001 -0.00094 0.00002 0.00009 -0.00004 -0.00043 -0.00024 -0.00021 -0.00007 -0.00010 0.00011 -0.00031 -0.00019 -0.00031 -0.00028 -0.00014 -0.00014 -0.00019 -0.00068 0.00007 0.00013 -0.00010 -0.00014 0.00001 0.00013 0.00008 0.00002 -0.00010 -0.00014 0.00015 -0.00031 0.00029 0.00017 -0.00018 -0.00028 0.00006 0.00022 -0.00031 0.00004 0.00019 -0.00012 0.00014 -0.00001 -0.00020 0.00019 0.00001 0.00032 0.00020 0.00025 -0.00028 -0.00019 -0.00035 0.00002 -0.00010 0.00008 0.00015 -0.00022 0.00007 -0.00338 -0.00504 -0.00205 -0.00157 -0.00050 -0.00002 0.00144 0.00182 0.00154 -0.00039 0.00000 -0.00028 0.00175 0.00017 0.00331 0.00173 -0.00087 -0.00066 -0.00130 -0.00109 0.00019 0.00061 0.00073 0.00115 0.00049 0.00192 0.00024 0.00166 0.00051 0.00113 0.00080 0.00141 0.00038 0.00039 0.00053 0.00007 0.00008 0.00022 0.00001 0.00001 0.00015 -0.00088 -0.00228 0.00086 -0.00054 0.00018 0.00039 -0.00023 -0.00002 0.00037 -0.00014 -0.00025 -0.00076 -0.00074 -0.00024 -0.00095 -0.00045 3.44171 2.62987 2.65763 2.78219 2.64718 2.72362 2.67117 2.73670 2.68057 2.91849 2.08755 2.09018 2.63642 2.05692 2.66388 2.07020 2.66072 2.07005 2.08576 2.08864 2.08609 2.69706 2.07074 2.07048 1.70406 2.19178 1.89318 2.19585 1.88237 2.27163 2.12917 1.85980 2.08387 2.33951 1.97310 1.88313 1.89065 1.92329 1.92397 1.86604 1.91409 2.11723 2.25185 2.22346 2.18295 1.87529 2.05031 2.12774 2.10513 2.07246 2.09574 2.11495 1.93815 1.92341 1.93467 1.88989 1.88525 1.89101 2.11680 2.08362 2.08276 2.11375 2.09087 2.07855 1.37810 -1.82952 -3.07389 0.07292 -0.00302 -3.13939 1.38386 -2.76796 -0.75371 -1.67499 0.45637 2.47062 0.00799 -3.13860 3.07866 -0.06793 -0.00280 -3.14021 3.13409 -0.00332 3.13492 -0.00723 -0.00082 3.14022 3.09254 0.00758 -0.05412 -3.13909 0.00354 -3.12888 -3.13247 0.01829 -1.03321 -3.12734 1.06255 3.14126 1.04713 -1.04616 1.08566 -1.00847 -3.10176 -3.09628 -0.00966 0.05081 3.13743 0.00470 -3.14107 -3.13635 0.00106 0.00024 -3.13796 3.13256 -0.00564 -0.00453 3.13370 3.14124 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000053 0.007333 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181668e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 12 7 23 3 5 6 4 8 7 9 10 13 14 7 15 11 16 12 17 18 19 20 12 21 22 1.8213 1.3921 1.4066 1.4724 1.4009 1.4413 1.4135 1.4487 1.4185 1.5444 1.1047 1.1063 1.3953 1.0886 1.4097 1.0956 1.4079 1.0956 1.1038 1.1054 1.1041 1.4273 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 3 3 5 2 2 4 3 3 7 2 2 2 10 10 13 2 2 7 1 1 4 3 3 11 4 4 12 5 5 5 18 18 19 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 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0.0|-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 23 23 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 8 8 2 2 4 4 3 3 9 9 3 3 7 7 2 2 2 13 13 13 14 14 14 2 2 15 15 3 3 16 16 4 4 17 17 8 8 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 7 7 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 4 6 4 8 4 8 10 13 14 10 13 14 7 15 7 15 7 9 7 9 11 16 11 16 1 6 1 6 12 17 12 17 18 19 20 18 19 20 18 19 20 1 4 1 4 12 21 12 21 11 22 11 22 9 22 9 79.1524 -104.5351 -176.0037 4.2676 -0.1441 -179.8728 79.2071 -158.6967 -43.2725 -95.948 26.1482 141.5724 0.3574 -179.8385 176.2043 -3.9916 -0.1108 -179.8832 179.6447 -0.1277 179.6067 -0.4488 -0.0888 179.8556 177.1616 0.3243 -3.1143 -179.9516 0.1734 -179.3363 -179.5231 0.9673 -59.2206 -179.2059 60.8494 179.9769 59.9916 -59.9531 62.2035 -57.7819 -177.7265 -177.3535 -0.4228 2.8619 179.7926 0.259 -179.9929 -179.6862 0.0619 -0.0072 -179.7841 179.4967 -0.2802 -0.2174 179.5611 180.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.914335 0.000000 3.966146 1.376737 0.000000 2.831734 2.230950 1.396575 0.000000 5.239719 1.447210 2.511365 3.636384 0.000000 2.782680 1.368968 2.251657 2.260459 2.489831 0.000000 1.744271 2.219576 2.267513 1.423021 3.615689 1.375841 0.000000 5.242659 2.518408 1.399429 2.453238 3.123962 3.621652 3.611880 0.000000 3.463976 3.557570 2.414531 1.409022 4.888312 3.655201 2.608533 2.830567 0.000000 5.950968 2.462855 3.346386 4.431359 1.518929 3.325095 4.409921 3.775632 5.612267 0.000000 5.581385 3.722969 2.391991 2.800364 4.504979 4.597202 4.194048 1.397776 2.428457 5.097949 0.000000 4.852731 4.121471 2.763901 2.422457 5.222440 4.612608 3.812563 2.429831 1.399661 5.873500 1.393478 0.000000 5.355560 2.063425 3.316916 4.243826 1.096231 2.618200 3.911189 4.080140 5.574799 2.157067 5.434928 6.055312 0.000000 5.937412 2.075593 2.671679 3.968806 1.094624 3.304276 4.248193 2.827290 5.048564 2.167097 4.200549 5.125749 1.761000 0.000000 3.165917 2.137455 3.270015 3.326903 2.752963 1.082481 2.241623 4.592686 4.705258 3.451036 5.646909 5.694699 2.485965 3.699502 0.000000 6.142423 2.866852 2.178310 3.440132 2.940503 4.163585 4.442396 1.084691 3.915221 3.456192 2.160033 3.411574 3.930020 2.363130 5.002541 0.000000 3.239998 4.412988 3.411113 2.182039 5.808496 4.230866 2.968649 3.916195 1.085908 6.522374 3.404721 2.151359 6.410108 6.047880 5.200881 5.000765 0.000000 6.161538 2.749701 3.193469 4.311860 2.170197 3.752517 4.577741 3.325186 5.301031 1.095107 4.525454 5.374642 3.075059 2.530772 4.119050 2.966443 6.246127 0.000000 6.962471 3.403150 4.299962 5.460448 2.158101 4.270021 5.433292 4.563409 6.630233 1.094355 5.904167 6.802268 2.493286 2.501172 4.251028 4.032774 7.568573 1.773016 0.000000 5.600833 2.740193 3.752389 4.567757 2.169900 3.162178 4.265708 4.444144 5.807127 1.095148 5.694779 6.271621 2.513106 3.081339 3.069950 4.324751 6.599656 1.769007 1.773112 0.000000 6.658863 4.645596 3.381773 3.887343 5.229031 5.622861 5.278696 2.151220 3.408119 5.724260 1.087017 2.148826 6.190999 4.763063 6.651699 2.480873 4.292153 5.051048 6.414974 6.420954 0.000000 5.555693 5.206693 3.850716 3.407576 6.300261 5.644227 4.737822 3.409232 2.153981 6.915816 2.150143 1.086833 7.137223 6.161179 6.722451 4.301539 2.467589 6.355904 7.832813 7.310546 2.467840 0.000000 1.340097 4.540557 4.172500 2.811217 5.965814 3.686275 2.364193 5.231158 2.847264 6.684210 5.223582 4.221454 6.252939 6.518786 4.307303 6.247505 2.256436 6.707477 7.740030 6.448834 6.244513 4.714286 0.000000 0.9723550 0.7940825 0.4543563 -9.91511 -9.90091 -9.89919 -9.89841 -9.89519 -9.89413 -9.89182 -7.68538 -5.70859 -5.70289 -5.69367 -0.92385 -0.78306 -0.75525 -0.71663 -0.67783 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22.59833 22.62614 22.67278 22.69829 22.76332 22.82743 31.53666 191.75214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08039 -14.04053 -9.94432 -9.92784 -9.92433 -9.91511 -9.90091 -9.89919 -9.89841 -9.89519 -9.89413 -9.89182 -7.68538 -5.70859 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74097 1.22746 0.97631 1.00859 1.06925 0.87827 1.79200 1.79552 1.81167 0.21109 0.21136 0.20941 0.63279 0.66494 0.86454 0.38739 0.50218 0.99515 1.15908 0.83106 0.82558 0.67157 0.98745 0.98756 1.15627 0.05555 0.06131 0.40187 1.17423 0.81386 0.76285 0.25613 0.83196 0.96307 0.84593 -0.05276 -0.08219 0.19578 1.17421 0.81385 0.75193 0.36561 0.93634 0.89843 0.83443 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-7.3885 -13.5262 1.6680 7.0952 -25.3790 2.9826 1.8819 -1429.7954 -1724.8565 -166.1991 60.4080 27.6808 56.2913 2.0166 2.0013 11.7160 -464.2059 -301.3292 -329.9488 -0.7107 13.5074 18.8692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.047123 0.000000 4.097605 1.406646 0.000000 2.936293 2.302114 1.441340 0.000000 5.391416 1.472448 2.560609 3.730029 0.000000 2.860794 1.400885 2.277997 2.292760 2.558300 0.000000 1.821285 2.286061 2.316476 1.448696 3.707923 1.395262 0.000000 5.384963 2.557538 1.413516 2.496770 3.178076 3.664906 3.670188 0.000000 3.567737 3.637152 2.469129 1.418486 4.990151 3.696661 2.639769 2.886556 0.000000 6.130437 2.516829 3.332295 4.481490 1.544352 3.469517 4.527745 3.704781 5.636216 0.000000 5.716854 3.773130 2.413362 2.827650 4.570798 4.639557 4.244163 1.409701 2.468901 5.024888 0.000000 4.964589 4.189543 2.803331 2.432258 5.312231 4.653024 3.847976 2.472651 1.407935 5.845740 1.427298 0.000000 5.505668 2.094670 3.401881 4.367688 1.104703 2.678945 4.012185 4.183324 5.716212 2.186883 5.554810 6.194420 0.000000 6.096173 2.101753 2.761589 4.091737 1.106301 3.351711 4.341417 2.953143 5.196383 2.188666 4.339412 5.280271 1.776486 0.000000 3.193245 2.175371 3.308314 3.359605 2.841446 1.088588 2.245856 4.652403 4.744310 3.678957 5.701635 5.739870 2.543464 3.746054 0.000000 6.294130 2.903203 2.198877 3.497001 2.986426 4.217765 4.512817 1.095554 3.982055 3.362081 2.181872 3.466184 4.025584 2.491455 5.078463 0.000000 3.302709 4.485967 3.465826 2.183943 5.905365 4.255446 2.976136 3.982109 1.095587 6.552846 3.467019 2.186244 6.541727 6.189476 5.214262 5.077597 0.000000 6.330326 2.793670 3.130488 4.318838 2.197032 3.886040 4.676857 3.168778 5.267863 1.103840 4.361928 5.270916 3.108528 2.556881 4.338259 2.777991 6.228256 0.000000 7.153647 3.462065 4.307418 5.529290 2.187571 4.417986 5.562269 4.515713 6.674175 1.105427 5.850803 6.795379 2.529360 2.516776 4.482782 3.957068 7.618142 1.790710 0.000000 5.786375 2.803072 3.729367 4.606833 2.194726 3.339054 4.395537 4.358275 5.809290 1.104059 5.595955 6.213657 2.538126 3.108549 3.363158 4.222910 6.607414 1.786541 1.791657 0.000000 6.801865 4.702688 3.411410 3.923292 5.299573 5.676076 5.338219 2.168951 3.451514 5.635802 1.095858 2.184110 6.319736 4.913163 6.719603 2.505444 4.360807 4.863440 6.341586 6.303006 0.000000 5.676454 5.284462 3.898805 3.429072 6.396480 5.696522 4.785260 3.452877 2.171835 6.882855 2.181401 1.095750 7.287190 6.323319 6.777653 4.354933 2.519884 6.242220 7.817610 7.244968 2.496775 0.000000 1.392064 4.526654 4.481815 3.311573 5.874019 3.447891 2.435581 5.683304 3.757334 6.871784 5.917073 5.102578 5.925856 6.400410 3.794949 6.606694 3.405535 7.098505 7.852208 6.692199 6.969250 5.734987 0.000000 0.9584357 0.7439998 0.4376149 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4559 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.571981488135 -839.636947506980 -0.064966018844 -839.750178286918 -0.113230779938 -839.743018682399 0.007159604519 -839.773141328369 -0.030122645971 -839.774607288618 -0.001465960248 -839.774640504663 -0.000033216045 -839.774659780053 -0.000019275390 -839.774660484989 -0.000000704936 -839.774691024499 -0.000030539510 -839.774691180096 -0.000000155597 -839.774691125932 0.000000054164 -839.774691248250 -0.000000122318 -839.774691252126 -0.000000003876 -839.774691252264 -0.000000000138 -839.774691252274 -0.000000000010 -839.774691252294 -0.000000000021 -839.774691252 17 8.373387480902e+02 -3.476979010297e+03 1.047492619260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93990903e-01 -7.91753340e-01 7.50021741e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011042760 0.042294859 -0.001047969 0.016681899 -0.023342050 0.008064964 0.012753488 -0.020064402 0.001944220 -0.026274034 0.009981836 -0.004124552 0.004130637 0.000434917 0.003691011 0.005979694 0.017947929 -0.000919442 -0.004810891 -0.000790976 -0.000876979 0.001729979 -0.006692631 0.000473932 -0.005189274 0.002440421 -0.000675582 0.004222289 -0.004005473 -0.005689554 0.010150883 -0.018583892 0.002612943 -0.014987495 0.016047537 -0.002843046 0.004864728 0.001816164 0.004102285 -0.000520852 -0.005796490 0.003607372 0.001737791 0.003472746 0.000262912 0.004809459 -0.005357056 0.000770649 -0.004807772 0.006019813 -0.000952438 -0.003504288 -0.003430163 -0.003315674 0.006367996 -0.003909081 0.000270169 0.001377918 0.004847815 -0.002876269 -0.001589826 -0.005765821 0.000173613 -0.005721024 -0.000999374 -0.000726592 -0.018444066 -0.006566627 -0.001925975 0.042294859 0.009693459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.789468714674 -839.789548199439 -0.000079484765 -839.789549094572 -0.000000895133 -839.789549269060 -0.000000174488 -839.789502134220 0.000047134839 -839.789502269130 -0.000000134910 -839.789502186395 0.000000082735 -839.789502374513 -0.000000188118 -839.789502382029 -0.000000007515 -839.789502382146 -0.000000000117 -839.789502382153 -0.000000000007 -839.789502382152 0.000000000001 -839.789502382 12 8.364238595360e+02 -3.446878878208e+03 1.033078394833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081227 -14.050637 -9.953700 -9.936252 -9.935707 -9.920733 -9.905984 -9.905096 -9.901257 -9.900723 -9.899102 -9.896142 -7.683051 -5.706451 -5.701513 -5.691343 -0.908185 -0.770769 -0.742591 -0.702226 -0.671471 -0.661780 -0.635743 -0.583515 -0.556718 -0.524491 -0.506925 -0.465677 -0.443748 -0.422311 -0.411031 -0.405748 -0.388836 -0.381632 -0.373008 -0.358341 -0.346598 -0.342427 -0.325755 -0.314041 -0.310763 -0.291915 -0.286463 -0.243099 -0.205669 -0.200764 -0.179629 -0.046624 -0.012299 0.002044 0.033477 0.039143 0.073348 0.088456 0.102945 0.106765 0.116122 0.122261 0.126685 0.137180 0.145074 0.153353 0.156157 0.172354 0.183468 0.187194 0.212402 0.225489 0.231638 0.235453 0.244304 0.259155 0.264312 0.273149 0.285683 0.295069 0.319235 0.323186 0.328688 0.348222 0.356090 0.360718 0.371276 0.373561 0.376858 0.390897 0.393683 0.413927 0.424911 0.432950 0.436310 0.440789 0.449265 0.463455 0.481180 0.496502 0.515068 0.539742 0.548824 0.558529 0.588550 0.598706 0.612505 0.620476 0.638629 0.687745 0.698293 0.715469 0.739349 0.755407 0.804360 0.860099 0.880616 0.915745 0.927022 0.934663 0.953380 0.957577 0.996758 1.022218 1.040774 1.061514 1.086999 1.090423 1.105029 1.121682 1.156664 1.190739 1.223556 1.283507 1.288657 1.326927 1.462127 1.527721 5.134478 5.151527 5.162737 7.420348 22.291260 22.491011 22.521607 22.562914 22.589244 22.609075 22.656524 22.688927 22.744398 22.794179 31.524769 191.667866 121.096160 22.045381 15.959122 15.953648 15.955430 15.955136 15.955151 15.953006 15.957083 15.956570 15.955139 15.956466 18.391572 17.451711 17.459282 17.473624 1.816061 1.555960 1.567836 1.735068 1.804398 1.671745 1.770268 1.563136 1.527104 1.539592 1.351916 1.311960 1.391295 1.217676 1.160417 1.251993 1.364824 1.262805 1.434401 1.390868 1.215790 1.139906 1.167942 1.400744 1.547586 1.422056 1.348394 1.258256 1.820572 1.273029 1.453849 1.427086 1.548887 1.492997 2.315092 1.588005 1.069695 1.029778 1.445106 1.414841 1.343877 1.612694 1.589049 1.157531 1.153217 1.172713 0.962917 1.360473 1.267359 1.195026 1.261615 1.270197 1.372615 1.099976 1.130710 1.438068 1.481939 1.177689 1.644731 1.336015 1.820022 1.788280 1.588403 2.196038 1.683722 1.637224 1.454553 1.753037 1.679607 1.973749 2.107645 1.899675 1.897328 1.852525 1.844609 2.245836 2.124910 1.882379 2.517395 1.956918 1.920583 2.649028 1.760991 2.508969 2.446184 2.087182 2.603133 2.533018 2.640451 2.296429 2.839910 2.578837 2.715135 2.359056 2.389128 2.931376 2.732478 2.890811 2.858970 2.780671 2.937848 2.894543 2.956367 2.800990 2.734426 2.538866 2.722195 2.676995 2.802290 2.861048 2.633274 2.690284 2.889304 2.860665 2.741911 2.960577 2.895935 4.018963 13.841315 13.871758 13.891847 29.744447 57.409029 57.405160 57.405966 57.410831 57.403997 57.380137 57.403351 57.399260 57.391733 57.381357 80.072480 495.206661 8.364238595360D+02 PT2409.500S 2017-05-16T06:50:48.000+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 S N C C C C C C C C C C H H H H H H H H H H H 0.021097 -0.137302 0.291142 0.390364 -0.390018 -0.267681 -0.425862 -0.365120 -0.369854 -0.666489 -0.232024 -0.266385 0.223890 0.226842 0.265616 0.235206 0.220429 0.236338 0.220075 0.232526 0.227554 0.227650 0.102007 0.00000 -9.92073 -9.90598 -9.90510 -9.90126 -9.90072 -9.89910 -9.89614 -7.68305 -5.70645 -5.70151 -5.69134 -0.90819 -0.77077 -0.74259 -0.70223 -0.67147 -0.66178 -0.63574 -0.58351 -0.55672 -0.52449 -0.50692 -0.46568 -0.44375 -0.42231 -0.41103 -0.40575 -0.38884 -0.38163 -0.37301 -0.35834 -0.34660 -0.34243 -0.32575 -0.31404 -0.31076 -0.29192 -0.28646 -0.24310 -0.20567 -0.20076 -0.17963 -0.04662 -0.01230 0.00204 0.03348 0.03914 0.07335 0.08846 0.10294 0.10677 0.11612 0.12226 0.12668 0.13718 0.14507 0.15335 0.15616 0.17235 0.18347 0.18719 0.21240 0.22549 0.23164 0.23545 0.24430 0.25916 0.26431 0.27315 0.28568 0.29507 0.31924 0.32319 0.32869 0.34822 0.35609 0.36072 0.37128 0.37356 0.37686 0.39090 0.39368 0.41393 0.42491 0.43295 0.43631 0.44079 0.44927 0.46345 0.48118 0.49650 0.51507 0.53974 0.54882 0.55853 0.58855 0.59871 0.61250 0.62048 0.63863 0.68775 0.69829 0.71547 0.73935 0.75541 0.80436 0.86010 0.88062 0.91574 0.92702 0.93466 0.95338 0.95758 0.99676 1.02222 1.04077 1.06151 1.08700 1.09042 1.10503 1.12168 1.15666 1.19074 1.22356 1.28351 1.28866 1.32693 1.46213 1.52772 5.13448 5.15153 5.16274 7.42035 22.29126 22.49101 22.52161 22.56291 22.58924 22.60907 22.65652 22.68893 22.74440 22.79418 31.52477 191.66787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74102 1.22740 0.97715 1.00869 1.07245 0.88300 1.80645 1.79393 1.79607 0.20995 0.21193 0.21117 0.80035 0.63922 0.67257 0.84120 0.48559 0.61675 1.15917 0.83104 0.82425 0.70927 0.97284 0.97349 1.14236 0.07793 0.08251 0.40549 1.17432 0.81392 0.75996 0.31630 0.81563 0.94540 0.83710 -0.05505 -0.09039 0.20105 1.17432 0.81388 0.75314 0.42614 0.92463 0.88604 0.81076 -0.08703 -0.28912 0.19876 1.17431 0.81431 0.73498 0.63417 0.80829 0.91534 0.91450 0.10220 0.15473 0.11915 1.17439 0.81413 0.76080 0.46543 0.95700 0.81025 0.82100 0.11636 0.07984 0.23348 1.17428 0.81405 0.71853 0.70990 0.89627 0.83961 0.87460 0.13107 -0.01475 0.29125 1.17433 0.81414 0.74766 0.51892 0.92494 0.91021 0.79834 0.09691 0.09408 0.26340 1.17438 0.81405 0.75102 0.55361 0.91414 0.93143 0.76832 0.11074 0.15391 0.24151 1.17425 0.81438 0.72659 0.68100 0.91595 0.92003 0.87347 0.20354 0.21490 0.13459 1.17441 0.81417 0.75321 0.53172 0.90040 0.93063 0.77056 -0.01046 0.12212 0.24505 1.17440 0.81418 0.75284 0.52343 0.92597 0.90491 0.77624 0.14645 -0.02736 0.25114 0.51455 0.26431 0.51398 0.26181 0.51281 0.21734 0.51576 0.25236 0.51371 0.23524 0.50975 0.25194 0.50876 0.27306 0.50933 0.25924 0.51609 0.26318 0.51607 0.26208 0.49059 0.40681 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 S N C C C C C C C C C C H H H H H H H H H H H 0.005114 -0.178350 0.281743 0.388477 -0.371963 -0.232681 -0.434816 -0.342931 -0.413098 -0.658689 -0.231817 -0.242208 0.221139 0.224208 0.269853 0.231879 0.251050 0.238308 0.218183 0.231431 0.220723 0.221852 0.102593 0.00000 1.03001899e+00 -7.43113823e-01 5.76778384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6180 -1.8888 1.4660 3.5456 -66.5792 -77.8940 -82.8105 -1.6703 0.6992 3.8049 9.1820 -2.1328 -7.0493 -1.6703 0.6992 3.8049 20.6114 -93.4992 27.0119 -1.5567 -24.1291 9.7491 10.4898 -21.0990 27.8143 -6.5554 -1447.2544 -1756.7241 -186.0841 95.1933 1.5243 69.2577 99.8263 -29.1495 42.0496 -510.9592 -305.6261 -337.4844 23.7626 -24.2898 23.1986 0 -839.7895024 4.38E-9 8.649E-5 6.8266285,-1.5856525,-5.2409761,-1.2417972,0.5198285,2.8288859 C01 [X(C10H11N1S1)] 1.030019 -0.7431138 0.5767784 @ -0.000037992 -0.000001357 0.000027952 -0.000173531 -0.000122833 0.000052971 0.000108288 0.000024195 -0.000062461 0.000157759 0.000215891 -0.000023315 0.000002471 0.000011674 0.000113085 -0.000008296 0.000085386 -0.000240685 -0.000026823 -0.000311781 0.000254873 -0.000010358 0.000001450 -0.000015300 -0.000058157 0.000212395 0.000033828 -0.000033781 0.000007481 -0.000057868 -0.000011969 -0.000014653 -0.000011433 0.000030741 -0.000109080 -0.000016797 -0.000017991 -0.000001730 0.000028303 -0.000008333 0.000112666 -0.000063251 -0.000054735 -0.000023053 -0.000008104 -0.000008896 0.000012811 0.000024247 0.000062167 -0.000094581 -0.000022591 0.000066178 0.000027009 -0.000005092 -0.000069031 0.000046755 -0.000037394 0.000003824 -0.000077592 0.000028712 0.000020724 0.000035747 0.000037410 0.000049636 0.000018611 0.000016163 0.000018106 -0.000055410 -0.000053253 166.17869999999994 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051078 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24510.inp" -scrdir="/scratch/" chk=000051078-Freq.chk nprocshared=8 mem=31GB #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 000051078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000097 0.034004 0.010124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.408336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.5871299818 150 344 150 47 47 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 23 23 23 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 0 166.17869999999994 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.047123 0.000000 4.097605 1.406645 0.000000 2.936293 2.302114 1.441340 0.000000 5.391417 1.472449 2.560609 3.730030 0.000000 2.860795 1.400885 2.277996 2.292761 2.558300 0.000000 1.821285 2.286061 2.316476 1.448696 3.707924 1.395262 0.000000 5.384963 2.557537 1.413516 2.496771 3.178075 3.664905 3.670187 0.000000 3.567737 3.637151 2.469129 1.418486 4.990151 3.696661 2.639769 2.886555 0.000000 6.130438 2.516830 3.332295 4.481491 1.544352 3.469517 4.527745 3.704781 5.636215 0.000000 5.716855 3.773129 2.413362 2.827650 4.570797 4.639557 4.244163 1.409701 2.468901 5.024887 0.000000 4.964589 4.189542 2.803331 2.432257 5.312231 4.653023 3.847975 2.472652 1.407934 5.845739 1.427298 0.000000 5.505668 2.094670 3.401880 4.367688 1.104703 2.678944 4.012185 4.183323 5.716211 2.186882 5.554810 6.194419 0.000000 6.096173 2.101752 2.761589 4.091737 1.106301 3.351711 4.341417 2.953142 5.196382 2.188666 4.339411 5.280270 1.776486 0.000000 3.193246 2.175372 3.308314 3.359606 2.841446 1.088588 2.245857 4.652403 4.744311 3.678957 5.701635 5.739870 2.543464 3.746054 0.000000 6.294130 2.903203 2.198876 3.497001 2.986426 4.217765 4.512817 1.095553 3.982054 3.362082 2.181871 3.466183 4.025584 2.491455 5.078463 0.000000 3.302710 4.485967 3.465826 2.183943 5.905365 4.255447 2.976136 3.982109 1.095587 6.552846 3.467019 2.186243 6.541727 6.189476 5.214263 5.077596 0.000000 6.330326 2.793671 3.130488 4.318839 2.197032 3.886039 4.676857 3.168778 5.267862 1.103840 4.361927 5.270916 3.108528 2.556881 4.338260 2.777991 6.228256 0.000000 7.153647 3.462065 4.307418 5.529290 2.187571 4.417985 5.562269 4.515713 6.674174 1.105426 5.850803 6.795379 2.529360 2.516776 4.482781 3.957069 7.618142 1.790710 0.000000 5.786375 2.803073 3.729367 4.606833 2.194726 3.339054 4.395537 4.358274 5.809290 1.104059 5.595955 6.213656 2.538127 3.108549 3.363159 4.222910 6.607414 1.786541 1.791657 0.000000 6.801865 4.702687 3.411409 3.923292 5.299572 5.676075 5.338218 2.168951 3.451513 5.635801 1.095858 2.184110 6.319735 4.913162 6.719603 2.505443 4.360807 4.863439 6.341585 6.303005 0.000000 5.676455 5.284462 3.898806 3.429072 6.396481 5.696523 4.785260 3.452878 2.171836 6.882855 2.181402 1.095751 7.287190 6.323319 6.777654 4.354933 2.519883 6.242220 7.817610 7.244968 2.496775 0.000000 1.392064 4.526654 4.481815 3.311573 5.874020 3.447892 2.435581 5.683304 3.757334 6.871784 5.917073 5.102578 5.925855 6.400410 3.794949 6.606694 3.405536 7.098505 7.852208 6.692199 6.969250 5.734988 0.000000 C10H11NS 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 0 166.17869999999994 AuxInfo=1/0/N:10,5,12,11,9,8,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4s6;s3;s4;s5;s8;s9s11;s5;s5;s6;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9584358 0.7439997 0.4376149 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= 4851 NPrTT= 24155 LenC2= 4559 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.604093745024 -839.653686868061 -0.049593123037 -839.747959688413 -0.094272820352 -839.420088694617 0.327870993797 -839.749194561314 -0.329105866697 -839.789363125176 -0.040168563862 -839.789429869890 -0.000066744714 -839.789445361201 -0.000015491312 -839.789446765251 -0.000001404050 -839.789481010578 -0.000034245327 -839.789481186397 -0.000000175819 -839.789481118734 0.000000067663 -839.789481261995 -0.000000143261 -839.789481264343 -0.000000002348 -839.789481264603 -0.000000000260 -839.789481264641 -0.000000000038 -839.789481264649 -0.000000000008 -839.789481265 17 8.364238423077e+02 -3.446878909008e+03 1.033078455454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 4160749568 MDV= 4096527650 LenX= 4096527650 LenY= 4096504709 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861765. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.59D+02 1.16D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 7.62D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.86D-01 9.13D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.01D-04 1.26D-03. 44 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 5.04D-08 3.42D-05. 6 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 5.61D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.48D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.912 3.035 158.053 -2.794 3.974 69.871 293.442 1.671 314.230 -14.883 13.025 112.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.800S 2017-05-16T06:52:23.000+02:00 -88.08123 -14.05064 -9.95371 -9.93625 -9.93571 -9.92073 -9.90598 -9.90509 -9.90126 -9.90072 -9.89910 -9.89614 -7.68305 -5.70645 -5.70151 -5.69134 -0.90819 -0.77077 -0.74259 -0.70223 -0.67147 -0.66178 -0.63574 -0.58352 -0.55672 -0.52449 -0.50692 -0.46568 -0.44375 -0.42231 -0.41103 -0.40575 -0.38884 -0.38163 -0.37301 -0.35834 -0.34660 -0.34243 -0.32576 -0.31404 -0.31076 -0.29191 -0.28646 -0.24309 -0.20567 -0.20076 -0.17963 -0.04662 -0.01230 0.00204 0.03348 0.03914 0.07334 0.08845 0.10294 0.10675 0.11612 0.12227 0.12668 0.13718 0.14506 0.15335 0.15616 0.17235 0.18346 0.18720 0.21241 0.22550 0.23164 0.23539 0.24433 0.25915 0.26431 0.27316 0.28569 0.29504 0.31923 0.32318 0.32869 0.34822 0.35609 0.36073 0.37128 0.37354 0.37684 0.39089 0.39366 0.41390 0.42489 0.43295 0.43632 0.44078 0.44928 0.46342 0.48118 0.49645 0.51507 0.53974 0.54887 0.55851 0.58854 0.59873 0.61247 0.62047 0.63862 0.68776 0.69833 0.71548 0.73933 0.75539 0.80437 0.86011 0.88060 0.91572 0.92702 0.93468 0.95338 0.95757 0.99675 1.02222 1.04079 1.06151 1.08699 1.09042 1.10507 1.12166 1.15669 1.19074 1.22353 1.28349 1.28869 1.32691 1.46212 1.52770 5.13447 5.15152 5.16271 7.42033 22.29126 22.49101 22.52160 22.56291 22.58925 22.60907 22.65652 22.68893 22.74440 22.79418 31.52477 191.66786 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 S N C C C C C C C C C C H H H H H H H H H H H 0.005084 -0.178324 0.281872 0.388496 -0.372037 -0.232674 -0.434843 -0.342968 -0.413099 -0.658715 -0.231821 -0.242278 0.221165 0.224227 0.269867 0.231867 0.251055 0.238309 0.218191 0.231444 0.220707 0.221879 0.102595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.107679 -0.178324 0.281872 0.388496 0.073355 0.037193 -0.434843 -0.111101 -0.162044 0.029229 -0.011114 -0.020399 0.00000 1.23488871e+00 -3.94129544e-01 -5.15705584e-01 1.56912332e+02 3.03462277e+00 1.58052581e+02 -2.79389444e+00 3.97437610e+00 6.98710305e+01 -9.1217 -0.0023 -0.0015 -0.0010 5.8028 9.6988 48.3007 83.6060 131.8272 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 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 48.1022 83.5873 131.8223 152.9257 162.2673 189.0255 224.5961 264.0893 276.8197 372.0417 419.8124 428.1639 518.0108 538.6601 572.2300 586.4867 608.2760 722.4545 750.4275 751.2746 763.1338 792.9795 805.8275 854.3533 888.5198 923.7939 934.9680 974.2796 975.4012 1010.4094 1055.1624 1087.3389 1108.1690 1134.3166 1165.6141 1169.7044 1226.2008 1267.9300 1322.6707 1338.4552 1350.8987 1364.3321 1390.0148 1409.3981 1457.7573 1466.5109 1470.1582 1478.8412 1489.8473 1514.4449 1580.1870 1623.1709 2362.2927 2989.4851 3001.8106 3057.8446 3088.7091 3099.1054 3124.5400 3133.9910 3147.2212 3163.1186 3224.7403 2.5934 3.6980 4.2386 1.1752 5.1579 1.3093 3.8281 2.2823 2.5317 6.4304 4.4549 3.1190 3.7919 4.9053 4.9547 3.7278 3.4008 4.5829 1.3122 3.7663 3.5700 1.2862 1.3206 1.4556 1.2524 3.1341 1.3792 2.8807 1.4198 2.1143 2.7378 1.8902 1.9071 1.7332 1.4274 1.1456 1.7748 1.4534 2.3544 2.1976 1.7313 2.5363 1.2185 3.9859 2.7843 1.1651 1.9089 1.3378 1.1674 4.3739 6.8835 7.4586 1.0391 1.0355 1.0616 1.1020 1.0995 1.1019 1.0848 1.0889 1.0953 1.1002 1.0988 0.0035 0.0152 0.0434 0.0162 0.0800 0.0276 0.1138 0.0938 0.1143 0.5244 0.4626 0.3369 0.5995 0.8386 0.9559 0.7555 0.7414 1.4093 0.4354 1.2525 1.2250 0.4765 0.5053 0.6260 0.5826 1.5758 0.7103 1.6111 0.7958 1.2718 1.7959 1.3167 1.3798 1.3139 1.1426 0.9235 1.5722 1.3767 2.4268 2.3195 1.8615 2.7816 1.3871 4.6649 3.4861 1.4763 2.4308 1.7238 1.5267 5.9105 10.1269 11.5781 3.4164 5.4523 5.6363 6.0708 6.1801 6.2356 6.2399 6.3012 6.3919 6.4856 6.7320 0.0312 2.0183 1.1080 20.6163 0.7766 0.7705 4.8485 1.5670 0.1964 0.5280 3.1971 9.2290 0.4492 5.5170 2.0865 0.6021 1.6057 1.1288 109.8189 8.7789 0.3684 3.0510 22.9647 2.0713 17.0346 7.2038 3.1147 9.2596 1.8139 13.4425 5.0281 5.1540 2.9171 24.5513 8.3992 8.8907 33.1799 1.5915 32.4690 48.5166 1.0659 23.8101 19.8784 18.5956 39.0385 9.3696 5.8266 3.3162 16.7753 20.4865 0.8721 3.7181 53.5640 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