Gaussian 09 GINC-KIMIK2063 CBGUSER 000145853 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.20679999999993 0 1 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13791.inp" -scrdir="/scratch/" chk=000145853.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 000145853 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 6 24 25 10 26 27 6 9 7 8 11 12 16 13 17 14 18 12 13 15 19 20 21 15 22 23 1.751 1.7604 1.4046 1.0148 1.0089 1.4137 1.009 1.009 1.412 1.3962 1.3973 1.3982 1.4183 1.3933 1.0931 1.3936 1.0918 1.3953 1.0923 1.4132 1.413 1.3902 1.0858 1.0861 1.0859 1.4031 1.086 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 6 6 24 10 10 26 1 1 6 1 1 7 2 2 4 5 5 12 5 5 13 4 4 14 3 3 12 6 6 15 7 7 10 8 8 10 9 9 15 11 11 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 24 25 25 26 27 27 6 9 9 7 8 8 4 11 11 12 16 16 13 17 17 14 18 18 12 13 13 15 19 19 10 20 20 10 21 21 15 22 22 14 23 23 105.0423 117.6941 117.0415 113.0166 116.7069 116.7219 112.4394 119.9035 119.3659 120.6284 121.9679 116.9293 121.0471 121.3595 119.6049 118.9039 119.8012 120.6263 119.571 119.8184 120.6062 119.5753 120.1123 119.9027 119.9847 119.8549 119.8571 120.1852 119.7001 120.0631 120.2313 119.5955 119.9747 120.4228 119.5462 120.0252 120.4255 119.6476 120.2853 120.0671 120.9972 119.5511 119.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 4 4 24 24 25 25 26 26 27 27 1 1 9 9 1 1 6 6 1 1 8 8 1 1 7 7 2 2 4 4 5 5 16 16 5 5 17 17 4 4 18 18 3 3 13 13 3 3 12 12 6 6 19 19 9 9 22 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 4 4 5 5 6 6 6 6 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 6 9 7 8 4 11 4 11 12 13 12 13 2 11 2 11 14 18 14 18 12 16 12 16 13 17 13 17 15 19 15 19 10 20 10 20 10 21 10 21 15 22 15 22 7 20 7 20 8 21 8 21 14 23 14 23 11 23 11 23 -95.8404 87.8104 46.2209 -136.4683 -20.3524 163.8651 -160.1442 24.0733 -23.3067 160.3732 -160.332 23.3479 9.1168 -175.0719 -174.5809 1.2305 175.6307 -4.1962 -0.6914 179.4818 177.2808 -3.1724 0.0795 179.6263 -176.8688 3.1538 0.4683 -179.5091 174.804 -4.3462 -1.0824 179.7675 -0.7466 -179.7873 179.7017 0.6611 -0.3342 179.0301 179.6435 -0.9922 -0.007 -179.938 179.8197 -0.1113 -175.431 3.6052 0.8769 179.9131 175.9741 -3.3877 -0.3338 -179.6955 0.4071 -179.6491 179.5558 -0.5004 0.1464 -179.7975 -179.9225 0.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6372 LenP2D= 21054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.78D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00585 0.00702 0.01204 0.01431 0.01654 0.01831 0.01845 0.01925 0.01945 0.01993 0.02009 0.02037 0.02067 0.02089 0.02113 0.02122 0.02134 0.02148 0.02156 0.02163 0.02238 0.02387 0.02668 0.15416 0.15656 0.15814 0.15955 0.15997 0.16002 0.16013 0.16027 0.16040 0.16061 0.16104 0.16226 0.20196 0.21892 0.22068 0.22359 0.23073 0.23912 0.24476 0.24787 0.25226 0.26370 0.27285 0.30052 0.32325 0.34542 0.34665 0.34734 0.34766 0.35278 0.35292 0.35295 0.35462 0.40459 0.40986 0.41317 0.41948 0.44161 0.44235 0.44591 0.44786 0.45030 0.45298 0.45778 0.46109 0.46151 0.46243 0.46634 0.46999 0.49021 0.63413 RFO step: Lambda= 0.00000000D+00. 1 2 0.00009790 0.00000001 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.48334 3.51650 2.62010 1.92530 1.91841 2.64222 1.91855 1.91848 2.70880 2.66692 2.66907 2.67325 2.69901 2.66206 2.07000 2.66400 2.07172 2.67118 2.06975 2.69351 2.69270 2.66001 2.07323 2.07325 2.07308 2.67620 2.06799 2.07181 1.78300 2.08197 2.11309 2.08804 2.10864 2.10986 2.06444 2.09683 2.08068 2.10424 2.14149 2.05646 2.08425 2.11065 2.11368 2.05885 2.10033 2.09307 2.08975 2.10303 2.09599 2.08416 2.11017 2.06873 2.10428 2.10870 2.10922 2.06526 2.10863 2.07820 2.09631 2.10883 2.08485 2.08949 2.10458 2.08668 2.09190 2.07454 2.10020 2.10845 2.10984 2.08049 2.09285 -1.32914 1.86954 -0.46857 2.72110 -0.03180 3.11031 3.12316 -0.01793 -0.00944 3.13448 -3.12675 0.01717 0.04430 -3.09778 3.12802 -0.01406 3.09052 -0.05331 0.00626 -3.13756 -3.09948 0.05018 -0.00669 -3.14022 3.09044 -0.04923 -0.00471 3.13880 -3.13076 0.00047 0.01132 -3.14063 0.01304 -3.13446 -3.13661 -0.00093 0.00990 -3.13800 -3.13360 0.00169 0.00461 -3.13966 -3.13470 0.00422 3.13608 0.00041 -0.00778 3.13973 3.13569 0.00042 -0.00363 -3.13890 -0.00070 3.13696 -3.13183 0.00582 -0.00740 3.13815 3.13688 -0.00075 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00007 -0.00004 -0.00004 0.00008 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00013 0.00012 -0.00001 0.00005 -0.00013 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 0.00003 0.00002 0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00005 -0.00007 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00007 -0.00011 -0.00002 -0.00003 0.00021 0.00020 0.00000 0.00006 -0.00013 -0.00008 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00006 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 3.48334 3.51650 2.62011 1.92531 1.91841 2.64223 1.91855 1.91848 2.70880 2.66693 2.66908 2.67325 2.69900 2.66207 2.07000 2.66400 2.07172 2.67118 2.06975 2.69351 2.69270 2.66002 2.07323 2.07324 2.07308 2.67620 2.06799 2.07181 1.78299 2.08197 2.11310 2.08804 2.10865 2.10986 2.06444 2.09683 2.08069 2.10423 2.14146 2.05649 2.08425 2.11065 2.11367 2.05886 2.10033 2.09308 2.08974 2.10303 2.09597 2.08418 2.11017 2.06873 2.10428 2.10871 2.10921 2.06526 2.10863 2.07820 2.09631 2.10883 2.08485 2.08949 2.10459 2.08669 2.09189 2.07454 2.10020 2.10845 2.10984 2.08048 2.09285 -1.32917 1.86949 -0.46864 2.72099 -0.03181 3.11028 3.12337 -0.01772 -0.00944 3.13454 -3.12689 0.01709 0.04430 -3.09778 3.12805 -0.01403 3.09052 -0.05329 0.00624 -3.13756 -3.09951 0.05020 -0.00669 -3.14016 3.09044 -0.04920 -0.00475 3.13879 -3.13078 0.00047 0.01130 -3.14063 0.01306 -3.13440 -3.13663 -0.00091 0.00993 -3.13801 -3.13360 0.00164 0.00461 -3.13965 -3.13472 0.00420 3.13610 0.00040 -0.00782 3.13966 3.13563 0.00041 -0.00363 -3.13885 -0.00069 3.13695 -3.13184 0.00580 -0.00740 3.13817 3.13687 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000323 0.000098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209676e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 6 24 25 10 26 27 6 9 7 8 11 12 16 13 17 14 18 12 13 15 19 20 21 15 22 23 1.8433 1.8609 1.3865 1.0188 1.0152 1.3982 1.0153 1.0152 1.4334 1.4113 1.4124 1.4146 1.4283 1.4087 1.0954 1.4097 1.0963 1.4135 1.0953 1.4253 1.4249 1.4076 1.0971 1.0971 1.097 1.4162 1.0943 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 6 6 24 10 10 26 1 1 6 1 1 7 2 2 4 5 5 12 5 5 13 4 4 14 3 3 12 6 6 15 7 7 10 8 8 10 9 9 15 11 11 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 24 25 25 26 27 27 6 9 9 7 8 8 4 11 11 12 16 16 13 17 17 14 18 18 12 13 13 15 19 19 10 20 20 10 21 21 15 22 22 14 23 23 102.1585 119.2883 121.0713 119.636 120.8161 120.8858 118.284 120.1396 119.2142 120.5643 122.6981 117.8266 119.4187 120.9316 121.1049 117.9635 120.3401 119.9243 119.734 120.4946 120.0915 119.4138 120.9038 118.5297 120.5663 120.8197 120.8494 118.3308 120.8157 119.0721 120.1095 120.827 119.4532 119.719 120.5838 119.558 119.8572 118.8623 120.3324 120.8052 120.8851 119.203 119.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 4 4 24 24 25 25 26 26 27 27 1 1 9 9 1 1 6 6 1 1 8 8 1 1 7 7 2 2 4 4 5 5 16 16 5 5 17 17 4 4 18 18 3 3 13 13 3 3 12 12 6 6 19 19 9 9 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 4 4 5 5 6 6 6 6 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 6 9 7 8 4 11 4 11 12 13 12 13 2 11 2 11 14 18 14 18 12 16 12 16 13 17 13 17 15 19 15 19 10 20 10 20 10 21 10 21 15 22 15 22 7 20 7 20 8 21 8 21 14 23 14 23 11 23 11 -76.1541 107.1169 -26.8469 155.9075 -1.8218 178.2074 178.9436 -1.0273 -0.5407 179.5927 -179.1498 0.9837 2.5383 -177.4899 179.2226 -0.8056 177.0736 -3.0545 0.3589 -179.7692 -177.5871 2.8753 -0.3835 -179.9212 177.069 -2.8207 -0.2701 179.8402 -179.3796 0.0271 0.6487 -179.9446 0.7469 -179.5915 -179.7146 -0.053 0.5673 -179.7939 -179.5422 0.0966 0.2641 -179.8892 -179.6052 0.2416 179.6841 0.0234 -0.446 179.8933 179.6616 0.0239 -0.2082 -179.8459 -0.0402 179.7343 -179.4408 0.3337 -0.4242 179.8029 179.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040297 0.000000 5.953956 7.190099 0.000000 1.751022 2.455820 6.710671 0.000000 1.760423 3.766285 4.197540 2.786612 0.000000 2.743208 1.404609 7.304020 1.412030 3.645694 0.000000 2.766977 3.535541 3.714920 3.197017 1.397286 3.612292 0.000000 2.698812 5.133100 3.715015 3.947385 1.398206 4.975225 2.433638 0.000000 2.722731 3.728046 7.181580 1.396209 3.546824 2.439682 4.026051 4.437772 0.000000 4.543995 5.935605 1.413664 5.333009 2.785765 5.989242 2.425563 2.425093 5.851786 0.000000 4.052821 2.439881 8.288033 2.437533 4.882264 1.418348 4.705991 6.184896 2.809312 7.034919 0.000000 4.053435 4.794259 2.446385 4.530021 2.414266 4.928154 1.393266 2.810866 5.195017 1.413247 5.906926 0.000000 4.007327 6.075930 2.446218 5.093980 2.415604 6.007523 2.811886 1.393650 5.527921 1.413023 7.151880 2.449902 0.000000 4.023681 4.217520 8.158882 2.418869 4.789429 2.815651 5.010605 5.741835 1.395282 6.897045 2.431110 6.110628 6.733369 0.000000 4.538462 3.705736 8.660424 2.789849 5.335111 2.428591 5.289483 6.490903 2.419170 7.421423 1.390153 6.417932 7.450616 1.403114 0.000000 2.939405 2.695750 4.596183 2.890071 2.168773 2.888121 1.093129 3.424978 3.855948 3.416314 3.888053 2.153914 3.905009 4.634001 4.638137 0.000000 2.823333 5.647052 4.595681 4.227849 2.168321 5.398607 3.423491 1.091843 4.587927 3.414794 6.614041 3.902678 2.153242 5.952805 6.830975 4.327618 0.000000 2.860067 4.610676 7.015445 2.159439 3.532904 3.427866 4.264066 4.093694 1.092319 5.710118 3.901629 5.310634 5.180562 2.159483 3.410890 4.364792 4.062282 0.000000 4.916661 2.672282 8.917807 3.424770 5.695385 2.175673 5.355213 7.048334 3.895059 7.720908 1.085773 6.494086 7.959315 3.414047 2.152060 4.410001 7.535305 4.987374 0.000000 4.918430 5.089504 2.683460 5.163676 3.399328 5.323084 2.152400 3.896947 5.835387 2.175163 6.150422 1.086087 3.435897 6.578730 6.713534 2.475398 4.988762 6.072398 6.595729 0.000000 4.850748 7.110536 2.683153 6.023026 3.400754 7.016629 3.897738 2.153128 6.354954 2.174837 8.161923 3.435773 1.085902 7.580240 8.393043 4.990862 2.475984 5.871519 9.000028 4.337146 0.000000 4.879018 5.303076 8.712884 3.404557 5.560947 3.901601 5.831026 6.357430 2.157412 7.505655 3.411068 6.827365 7.292416 1.085970 2.162149 5.547228 6.492884 2.488865 4.305220 7.298394 8.057231 0.000000 5.628881 4.584553 9.538498 3.880651 6.387248 3.417316 6.259575 7.532604 3.404615 8.351433 2.149005 7.317000 8.444215 2.159572 1.090828 5.561331 7.882247 4.307794 2.474865 7.520084 9.382219 2.483571 0.000000 2.600109 1.014813 6.891925 2.654685 3.375145 2.080312 3.349258 4.651178 4.040226 5.620405 3.331307 4.615259 5.635634 4.791935 4.499680 2.737219 5.100291 4.756905 3.653851 5.038345 6.624920 5.865032 5.448047 0.000000 3.992035 1.008885 8.030713 3.324103 4.758999 2.068645 4.444341 6.121126 4.498589 6.827237 2.622720 5.629221 7.036045 4.770864 4.000222 3.527832 6.629183 5.449864 2.445022 5.802431 8.074735 5.840989 4.714258 1.687698 0.000000 6.498266 7.383474 1.009045 7.046830 4.749264 7.508069 4.005799 4.485922 7.496908 2.073352 8.375358 2.625615 3.317117 8.344486 8.745868 4.721936 5.435047 7.421626 8.929865 2.453764 3.646665 8.886941 9.552695 7.196426 8.165747 0.000000 6.478877 8.003626 1.008991 7.305866 4.749946 8.028386 4.486929 4.005694 7.658210 2.073471 9.015497 3.317286 2.625861 8.666396 9.289570 5.437160 4.721032 7.358418 9.707933 3.646503 2.454473 9.136312 10.169442 7.678168 8.881598 1.677343 0.000000 1.1513133 0.2868470 0.2812269 -9.91445 -9.91183 -9.89939 -9.89840 -9.89797 -9.89623 -9.89553 -9.89417 -9.89385 -9.88847 -7.67703 -5.70021 -5.69414 -5.68591 -0.84541 -0.84000 -0.78106 -0.76482 -0.72427 -0.67692 -0.67091 -0.66010 -0.61643 -0.55920 -0.55182 -0.54392 -0.51802 -0.47633 -0.46797 -0.46345 -0.46017 -0.43059 -0.40386 -0.39046 -0.38702 -0.38387 -0.38113 -0.37422 -0.35491 -0.34216 -0.33320 -0.31464 -0.30446 -0.30333 -0.29256 -0.26931 -0.26448 -0.22401 -0.21966 -0.20681 -0.17546 -0.16016 -0.03762 -0.02994 -0.01869 -0.01341 0.06078 0.06258 0.07425 0.07444 0.10960 0.11385 0.11570 0.12501 0.13121 0.13831 0.14352 0.15245 0.16090 0.16098 0.16643 0.17992 0.18945 0.21171 0.22142 0.22936 0.23414 0.24518 0.27106 0.27752 0.28953 0.29235 0.29358 0.31371 0.32626 0.33279 0.33667 0.34027 0.34430 0.35915 0.36145 0.36757 0.37593 0.37676 0.38569 0.38889 0.39363 0.40597 0.41111 0.41692 0.42230 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07156 -14.00107 -14.00074 -9.94732 -9.94151 -9.91445 -9.91183 -9.89939 -9.89840 -9.89797 -9.89623 -9.89553 -9.89417 -9.89385 -9.88847 -7.67703 -5.70021 -5.69414 -5.68591 -0.84541 -0.84000 -0.78106 -0.76482 -0.72427 -0.67692 -0.67091 -0.66010 -0.61643 -0.55920 -0.55182 -0.54392 -0.51802 -0.47633 -0.46797 -0.46345 -0.46017 -0.43059 -0.40386 -0.39046 -0.38702 -0.38387 -0.38113 -0.37422 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2.188715 4.551007 7.772850 2.523165 4.354402 6.792693 9.271632 0.000000 5.760461 4.613850 9.491123 3.918442 6.465412 3.452463 6.072322 7.802465 3.433017 8.380545 2.165481 7.129529 8.659287 2.180839 1.096357 5.138116 8.315045 4.349657 2.492922 7.145388 9.697936 2.523344 0.000000 2.611019 1.018827 6.282724 2.644009 2.932545 2.083864 3.631616 3.507801 4.046562 5.033151 3.366927 4.624838 4.537875 4.832776 4.546459 3.825355 3.614738 4.741349 3.700876 5.399188 5.264285 5.911318 5.498926 0.000000 4.107209 1.015177 7.194710 3.378423 4.367018 2.099008 4.634434 5.056982 4.565032 6.085313 2.671816 5.500665 5.872990 4.855789 4.070691 4.554842 5.295144 5.508463 2.474937 6.023472 6.618364 5.936131 4.776176 1.758262 0.000000 6.695868 7.181637 1.015251 7.178586 4.848962 7.397118 4.072517 4.564599 7.810511 2.107157 8.205611 2.671882 3.377424 8.585449 8.754200 4.781528 5.515663 7.912571 8.613542 2.481356 3.711593 9.237890 9.520890 6.841688 7.586055 0.000000 6.677935 7.359991 1.015216 7.545200 4.851826 7.796896 4.567324 4.074461 8.363134 2.107832 8.818822 3.377939 2.673359 9.324164 9.517241 5.518628 4.782166 8.420277 9.231441 3.709117 2.485846 10.064239 10.387489 6.803706 7.786717 1.743036 0.000000 1.1097258 0.2875366 0.2738743 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6361 LenP2D= 20956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -970.907924287651 -970.990448675820 -0.082524388169 -971.163837165617 -0.173388489797 -971.161815442924 0.002021722693 -971.180349474401 -0.018534031476 -971.182238818852 -0.001889344452 -971.182324214462 -0.000085395609 -971.182338084632 -0.000013870171 -971.182476110999 -0.000138026367 -971.182476154347 -0.000000043348 -971.182476287889 -0.000000133542 -971.182476460745 -0.000000172856 -971.182476467390 -0.000000006645 -971.182476467554 -0.000000000164 -971.182476467587 -0.000000000033 -971.182476467604 -0.000000000016 -971.182476468 16 9.679566111808e+02 -4.308194120278e+03 1.354665615792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64276210e-01 -3.29334106e-01 7.83063327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003666752 0.037670978 -0.038297228 0.003991067 0.000048152 -0.005758513 0.008093939 -0.003838712 -0.003609672 0.013035380 -0.011901764 0.009661602 -0.009350628 -0.004666941 0.004814491 0.001842119 0.007667640 0.013374361 0.004661973 -0.000752094 0.010114922 -0.004832221 -0.000548295 -0.007234902 0.000181770 -0.006937412 -0.005517296 -0.016673938 0.000390886 0.007094102 -0.002331441 0.004676340 0.000700879 -0.002553491 -0.001266924 -0.000433706 -0.002973266 0.000063806 0.003107909 0.002998577 -0.010656642 -0.002361262 0.008883510 -0.007783216 0.001960440 0.001471630 0.000695501 -0.000186520 0.001770658 0.000041745 -0.002049650 -0.001679541 0.001200301 -0.001581786 0.003217289 0.003225978 0.005692030 -0.001323802 -0.000660792 0.006846920 -0.006192342 -0.001150438 -0.003299384 0.001087339 -0.005580249 -0.002296324 0.003075026 -0.001687219 0.001510074 -0.009059825 0.000501737 -0.005889529 0.007709773 0.001719360 0.009586097 0.000486303 -0.000030996 0.012197208 -0.009202611 -0.000440730 -0.008145262 0.038297228 0.008275388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.198386203788 -971.198511869926 -0.000125666138 -971.198510842971 0.000001026956 -971.198512502691 -0.000001659720 -971.198659946493 -0.000147443803 -971.198660218183 -0.000000271689 -971.198660144935 0.000000073248 -971.198660242457 -0.000000097522 -971.198660246293 -0.000000003836 -971.198660246384 -0.000000000091 -971.198660246405 -0.000000000020 -971.198660246382 0.000000000022 -971.198660246 12 9.670980291618e+02 -4.281425875275e+03 1.341821351475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080241 -14.005371 -14.001209 -9.950975 -9.947293 -9.921700 -9.920039 -9.902831 -9.901135 -9.900850 -9.899135 -9.898577 -9.897253 -9.897007 -9.890306 -7.681367 -5.704647 -5.699547 -5.690602 -0.839420 -0.837154 -0.766395 -0.755757 -0.707275 -0.671217 -0.663696 -0.653848 -0.614166 -0.554752 -0.548537 -0.540294 -0.519171 -0.474160 -0.471056 -0.469107 -0.462852 -0.424366 -0.402584 -0.388358 -0.384062 -0.381911 -0.376640 -0.370086 -0.345499 -0.339368 -0.336637 -0.313565 -0.301641 -0.299206 -0.284704 -0.272338 -0.266385 -0.221700 -0.219793 -0.207503 -0.169227 -0.158061 -0.038033 -0.031422 -0.014996 -0.013245 0.030833 0.040024 0.061772 0.071831 0.106587 0.108090 0.111640 0.116463 0.122464 0.129547 0.142669 0.149198 0.156451 0.159525 0.164153 0.173828 0.182906 0.209990 0.217361 0.227651 0.234557 0.244180 0.257539 0.278395 0.282429 0.290601 0.296026 0.311826 0.321749 0.326822 0.337270 0.346397 0.347530 0.350700 0.361978 0.364892 0.371766 0.376771 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22735 0.97809 1.00715 1.06967 0.88563 1.78851 1.81008 1.79687 0.21214 0.20914 0.21156 0.57689 0.84790 0.67420 0.28570 0.88618 0.60222 1.15903 0.83139 0.81221 0.75606 1.08906 0.98720 1.08114 0.37307 0.23946 0.34394 1.15902 0.83144 0.80916 0.75509 0.98371 1.11113 1.06239 0.24001 0.40487 0.34359 1.17435 0.81405 0.72997 0.63305 0.83883 0.90524 0.84548 0.15431 0.19202 0.09841 1.17442 0.81407 0.73842 0.61120 0.83815 0.87419 0.85893 0.06408 0.17456 0.07290 1.17444 0.81399 0.76927 0.31246 0.85561 0.82903 0.86886 -0.07226 0.00931 -0.09072 1.17439 0.81407 0.75449 0.51854 0.91839 0.83894 0.85512 0.06268 0.17763 0.01916 1.17439 0.81412 0.75262 0.52535 0.88924 0.84690 0.87551 -0.03895 0.19154 0.21137 1.17443 0.81406 0.75764 0.52161 0.85307 0.88735 0.85925 0.07047 0.08873 0.21117 1.17444 0.81415 0.76893 0.30821 0.84385 0.86171 0.85040 -0.06355 -0.01747 -0.03666 1.17432 0.81414 0.74487 0.53417 0.85791 0.90645 0.86754 0.16022 0.14901 0.19935 1.17432 0.81416 0.74485 0.53570 0.88917 0.85814 0.88402 0.09996 0.19564 0.22384 1.17432 0.81418 0.74526 0.52807 0.90941 0.85683 0.86447 0.19037 0.18820 0.13150 1.17437 0.81423 0.74897 0.51533 0.85859 0.90848 0.85266 0.12851 0.16809 0.10353 1.17444 0.81415 0.75745 0.52209 0.85856 0.88814 0.85068 0.18053 0.01788 0.13479 0.51292 0.23155 0.51521 0.24601 0.51420 0.23395 0.51485 0.26922 0.51503 0.26756 0.51505 0.26802 0.51558 0.25703 0.51634 0.26328 0.48599 0.18746 0.49619 0.20248 0.49585 0.20004 0.49602 0.20110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C H H H H H H H H H H H H 0.189683 -0.672546 -0.700405 -0.385708 -0.220916 0.530002 -0.133423 -0.242092 -0.237781 0.496006 -0.407995 -0.419794 -0.402622 -0.272742 -0.198714 0.255526 0.238780 0.251853 0.215924 0.217406 0.216927 0.227388 0.220380 0.326544 0.301335 0.304105 0.302879 0.00000 -9.67564462e-01 4.80033238e-01 1.28574293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4593 1.2201 3.2680 4.2681 -75.2093 -87.1324 -94.2657 -1.9055 -1.5293 -0.9858 10.3265 -1.5966 -8.7299 -1.9055 -1.5293 -0.9858 -126.2497 34.3567 71.2320 11.4248 16.2131 81.3602 -17.5806 5.7813 21.1286 25.8467 -3494.8250 -645.7222 -803.5239 76.4040 -7.4434 200.9443 55.8879 83.3054 15.0929 -754.2791 -733.3032 -226.5725 -30.3442 44.1027 101.0605 0 -971.1986602 5.31E-9 3.786E-6 7.6774941,-1.187015,-6.4904791,-1.4166764,-1.1369969,-0.7329397 C01 [X(C12H12N2S1)] -0.9675645 0.4800332 1.2857429 @ 0.000001767 -0.000003295 0.000000641 -0.000002859 0.000002854 -0.000000554 -0.000002146 0.000001757 -0.000002236 -0.000003047 0.000005183 -0.000002419 0.000002099 0.000000325 -0.000009469 0.000005475 -0.000011424 0.000000375 0.000002042 -0.000002421 0.000000143 -0.000007328 0.000002264 0.000003368 0.000005733 -0.000007230 0.000007599 0.000003019 -0.000002293 -0.000005029 -0.000003621 0.000006302 0.000000477 -0.000001965 0.000001016 0.000002157 0.000003307 -0.000001755 -0.000007741 -0.000002472 -0.000000580 0.000002345 0.000002058 -0.000000601 0.000006557 0.000000693 0.000000298 0.000003344 0.000003666 -0.000005385 -0.000006213 0.000001180 -0.000003623 0.000003745 -0.000001260 0.000003768 0.000000923 0.000000024 0.000003856 0.000002099 -0.000001038 -0.000001384 -0.000003413 0.000000751 -0.000001384 0.000007260 -0.000000226 0.000003096 0.000004656 -0.000001842 -0.000000401 -0.000003293 0.000001548 0.000005399 -0.000002999 -0.000002346 0.000001605 0.000001173 -0.000003212 0.000004052 -0.000003495 204.20679999999993 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000145853 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14941.inp" -scrdir="/scratch/" chk=000145853-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 000145853 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000098 0.000028 0.095151 0.033198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.722765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.3078500646 182 420 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098810 0.000000 6.109420 6.745065 0.000000 1.843305 2.453625 6.805933 0.000000 1.860851 3.496871 4.250820 2.881913 0.000000 2.847088 1.386498 7.063395 1.433436 3.535310 0.000000 2.880511 3.879635 3.743026 3.148107 1.412412 3.682348 0.000000 2.814518 4.301750 3.741941 4.170466 1.414622 4.682247 2.441081 0.000000 2.815817 3.739311 7.553175 1.411271 3.833455 2.470588 3.812185 5.196959 0.000000 4.711467 5.529190 1.398204 5.462101 2.852618 5.797667 2.464531 2.462074 6.256127 0.000000 4.162160 2.451189 8.013800 2.452477 4.803732 1.428252 4.661078 6.014612 2.821229 6.834732 0.000000 4.186505 4.902734 2.455334 4.527697 2.447333 4.890928 1.408703 2.818897 5.154567 1.425342 5.772222 0.000000 4.143488 5.253623 2.455324 5.295450 2.452032 5.690866 2.823807 1.409728 6.252648 1.424915 6.921053 2.447375 0.000000 4.144849 4.252716 8.451792 2.457410 5.031254 2.866256 4.774189 6.422757 1.413526 7.231085 2.456319 6.005421 7.389578 0.000000 4.664215 3.735321 8.647031 2.822110 5.417022 2.465988 5.122748 6.755268 2.436432 7.473792 1.407618 6.266083 7.666670 1.416183 0.000000 3.028181 3.807839 4.624034 2.681350 2.176788 3.251248 1.095397 3.435316 3.052028 3.453478 3.985602 2.171406 3.919199 3.842124 4.234709 0.000000 2.918092 4.544504 4.622065 4.529988 2.181330 5.046464 3.436943 1.096309 5.615820 3.450405 6.450868 3.915181 2.169621 6.901730 7.242919 4.344836 0.000000 2.907636 4.611301 7.635970 2.160511 3.946702 3.452233 3.987869 5.246378 1.095266 6.345905 3.916347 5.299186 6.302470 2.184555 3.436741 3.312564 5.628340 0.000000 5.029199 2.687334 8.450112 3.447569 5.538466 2.183192 5.373069 6.640143 3.918318 7.350911 1.097104 6.348891 7.462875 3.448704 2.175876 4.772680 7.062413 5.013440 0.000000 5.049985 5.513509 2.697006 5.090710 3.436817 5.375319 2.169791 3.915971 5.530862 2.187629 6.031331 1.097115 3.445205 6.181683 6.398520 2.491460 5.012259 5.700740 6.557283 0.000000 4.984692 6.060150 2.699539 6.271241 3.441665 6.629439 3.920787 2.171774 7.271901 2.188668 7.894700 3.446112 1.097027 8.438835 8.699055 5.016183 2.489309 7.294608 8.389123 4.359364 0.000000 4.996195 5.347020 9.166486 3.447817 5.877049 3.960577 5.537641 7.277508 2.181284 7.985927 3.449518 6.712692 8.211659 1.094331 2.188715 4.551007 7.772851 2.523166 4.354402 6.792693 9.271633 0.000000 5.760461 4.613851 9.491123 3.918442 6.465412 3.452464 6.072322 7.802465 3.433017 8.380545 2.165482 7.129529 8.659288 2.180838 1.096357 5.138117 8.315046 4.349657 2.492923 7.145388 9.697936 2.523344 0.000000 2.611019 1.018827 6.282723 2.644009 2.932544 2.083864 3.631616 3.507800 4.046562 5.033150 3.366927 4.624838 4.537874 4.832776 4.546459 3.825355 3.614738 4.741348 3.700876 5.399188 5.264285 5.911318 5.498927 0.000000 4.107209 1.015178 7.194710 3.378423 4.367017 2.099008 4.634434 5.056982 4.565032 6.085313 2.671816 5.500665 5.872990 4.855789 4.070690 4.554843 5.295145 5.508462 2.474937 6.023472 6.618364 5.936131 4.776177 1.758262 0.000000 6.695868 7.181637 1.015251 7.178586 4.848962 7.397119 4.072517 4.564599 7.810511 2.107157 8.205611 2.671883 3.377424 8.585450 8.754200 4.781529 5.515664 7.912571 8.613542 2.481356 3.711593 9.237890 9.520891 6.841687 7.586055 0.000000 6.677934 7.359991 1.015216 7.545200 4.851826 7.796897 4.567325 4.074461 8.363133 2.107832 8.818822 3.377939 2.673359 9.324165 9.517241 5.518628 4.782166 8.420277 9.231441 3.709118 2.485845 10.064239 10.387490 6.803705 7.786717 1.743036 0.000000 C12H12N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:15,14,11,9,12,13,7,8,10,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s2s4;s5;s5;s4;s3;s6;s7s10;s8s10;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1097259 0.2875366 0.2738744 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= 7021 NPrTT= 35330 LenC2= 6361 LenP2D= 20956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -970.927155755850 -970.997884457327 -0.070728701477 -971.178500225006 -0.180615767679 -971.176140095493 0.002360129513 -971.195532704704 -0.019392609211 -971.198480448354 -0.002947743649 -971.198567617432 -0.000087169078 -971.198591222740 -0.000023605308 -971.198605916643 -0.000014693903 -971.198605645846 0.000000270796 -971.198606175260 -0.000000529414 -971.198606238541 -0.000000063281 -971.198606258212 -0.000000019671 -971.198606258644 -0.000000000432 -971.198606258720 -0.000000000076 -971.198606258736 -0.000000000016 -971.198606259 16 9.670983391865e+02 -4.281426552248e+03 1.341821756738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741759. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 4.57D+02 1.16D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 6.40D+01 1.19D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 3.17D-01 6.52D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 1.78D-04 1.62D-03. 58 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 2.23D-08 1.43D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 2.40D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.11D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.052 -14.515 140.121 -17.097 3.685 122.870 390.703 -39.425 296.717 -53.099 11.628 249.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1263.200S Mon Oct 2 21:30:28 2017 -88.08023 -14.00537 -14.00120 -9.95097 -9.94728 -9.92170 -9.92003 -9.90283 -9.90113 -9.90085 -9.89913 -9.89857 -9.89725 -9.89700 -9.89030 -7.68136 -5.70464 -5.69954 -5.69059 -0.83942 -0.83715 -0.76639 -0.75575 -0.70727 -0.67122 -0.66370 -0.65385 -0.61416 -0.55475 -0.54854 -0.54029 -0.51917 -0.47415 -0.47105 -0.46910 -0.46285 -0.42436 -0.40258 -0.38836 -0.38406 -0.38191 -0.37664 -0.37009 -0.34550 -0.33937 -0.33664 -0.31356 -0.30164 -0.29920 -0.28470 -0.27233 -0.26638 -0.22170 -0.21979 -0.20750 -0.16922 -0.15806 -0.03803 -0.03142 -0.01499 -0.01324 0.03084 0.04003 0.06178 0.07184 0.10659 0.10809 0.11165 0.11647 0.12247 0.12955 0.14267 0.14920 0.15645 0.15953 0.16416 0.17383 0.18291 0.21000 0.21739 0.22766 0.23458 0.24421 0.25756 0.27841 0.28245 0.29063 0.29604 0.31186 0.32175 0.32685 0.33730 0.34641 0.34754 0.35075 0.36197 0.36490 0.37177 0.37677 0.38134 0.38910 0.39750 0.39943 0.40394 0.41004 0.41540 0.42560 0.42826 0.42962 0.43470 0.44183 0.44598 0.45661 0.46705 0.47855 0.49293 0.49920 0.51750 0.52735 0.54214 0.55763 0.59835 0.61596 0.61958 0.62142 0.62563 0.64978 0.66301 0.67198 0.68744 0.71064 0.73584 0.75427 0.76495 0.78638 0.80748 0.83429 0.86310 0.88242 0.90687 0.91468 0.92969 0.93532 0.95551 0.98239 0.99754 1.01765 1.03153 1.04708 1.06321 1.11530 1.12175 1.13138 1.18564 1.19423 1.21148 1.23621 1.29116 1.34009 1.40658 1.43034 1.48163 1.49637 5.16457 5.18343 5.27092 7.53980 22.27859 22.31774 22.54100 22.55677 22.58171 22.58501 22.64114 22.66088 22.67334 22.70124 22.78204 22.78483 31.49411 31.50877 191.80570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C H H H H H H H H H H H H 0.189627 -0.672555 -0.700446 -0.385651 -0.220730 0.530001 -0.133563 -0.242063 -0.237834 0.496089 -0.407902 -0.419771 -0.402657 -0.272745 -0.198794 0.255540 0.238747 0.251858 0.215900 0.217392 0.216914 0.227386 0.220407 0.326536 0.301326 0.304108 0.302881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C C C C C 0.189627 -0.044692 -0.093458 -0.385651 -0.220730 0.530001 0.121977 -0.003317 0.014024 0.496089 -0.192001 -0.202379 -0.185743 -0.045359 0.021613 0.00000 -1.09848646e+00 -8.49925834e-01 9.44005082e-01 2.29051603e+02 -1.45147575e+01 1.40120702e+02 -1.70967830e+01 3.68529914e+00 1.22869605e+02 -7.4649 -5.0984 -0.0005 0.0012 0.0023 3.2752 16.7734 29.9525 49.1113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6317 29.9217 49.1073 114.8139 150.5336 213.5765 242.7083 262.0147 302.0395 330.7993 354.6914 359.7706 370.4705 377.1207 396.7466 407.3175 445.4526 465.6185 485.8615 507.5366 546.9391 555.2258 606.8475 632.0994 662.6018 707.9132 729.2232 754.4754 808.6906 812.8075 820.0833 829.4486 845.5930 930.7200 939.9131 951.9359 969.6782 989.1657 999.2965 1015.6317 1034.6471 1040.7101 1071.9639 1127.1363 1134.7616 1169.2395 1186.3466 1265.7172 1298.6391 1308.8852 1326.0906 1375.0103 1384.2613 1424.5041 1441.3574 1484.3962 1491.0429 1569.9034 1577.3199 1601.7571 1622.7587 1628.9369 1642.4798 3116.1746 3116.9492 3119.7774 3135.8707 3141.4377 3144.8767 3149.6260 3168.0311 3532.5918 3570.3996 3690.1791 3710.7153 4.2932 4.0745 5.3471 5.1529 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