Gaussian 09 GINC-KIMIK2104 CBGUSER 000153230 EM64L-G09RevD.01 1-Sep-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 280.2183999999998 0 1 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3812.inp" -scrdir="/scratch/" chk=000153230.chk nprocshared=8 mem=21GB #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 000153230 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 1 1 2 3 4 5 5 5 6 6 7 8 9 9 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 10 14 7 8 8 10 11 13 9 10 11 20 11 12 15 16 14 21 17 18 22 19 23 24 25 26 20 27 20 28 1.7359 1.7834 1.2105 1.2548 1.2548 1.3611 1.3612 1.3748 1.3826 1.3041 1.4512 1.4199 1.3854 1.4335 1.396 1.3962 1.3464 1.0788 1.4871 1.3948 1.0877 1.3948 1.0876 1.0952 1.0948 1.0948 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 10 11 9 2 3 3 4 6 6 11 1 1 5 5 5 7 9 9 15 5 5 14 1 1 13 12 12 18 12 12 19 14 14 14 24 24 25 15 15 20 16 16 20 8 8 18 1 5 5 5 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 11 13 13 10 11 4 20 20 11 12 12 5 6 6 7 9 9 15 16 16 14 21 21 13 17 17 18 22 22 19 23 23 24 25 26 25 26 26 20 27 27 20 28 28 18 19 19 88.822 107.2456 115.7545 137.0 102.8626 110.3117 122.027 118.9824 118.9906 111.9949 122.6352 125.3699 111.2177 134.9192 113.8631 127.531 104.0338 128.4352 120.0817 120.0909 119.8274 111.6498 122.5446 125.8056 112.5561 120.5272 126.9168 120.0857 120.8208 119.0935 120.0828 120.8196 119.0976 111.3831 110.6887 110.685 107.7217 107.7223 108.5148 120.0076 117.9732 122.0192 120.0004 117.9742 122.0254 120.0156 119.9883 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 10 10 11 11 13 13 10 10 13 13 10 10 11 11 10 10 9 9 2 2 3 3 4 4 6 6 12 12 6 6 11 11 9 9 16 16 9 9 15 15 5 5 21 21 1 1 1 13 13 13 12 12 22 22 12 12 23 23 15 15 27 27 16 16 28 28 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 14 14 10 10 10 10 11 11 11 11 13 13 13 13 9 9 10 10 11 11 20 20 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 13 17 1 6 1 6 7 9 7 9 14 21 14 21 11 12 1 5 5 9 18 19 18 19 5 7 5 7 15 16 15 16 18 22 18 22 19 23 19 23 1 17 1 17 24 25 26 24 25 26 20 27 20 27 20 28 20 28 8 19 8 19 8 18 8 18 -0.0123 -179.9745 0.0108 -179.9838 -179.9845 -0.0138 0.0118 179.9825 -179.9584 -0.0018 0.0466 -179.9969 -0.0034 179.9905 179.9914 -0.0147 -0.0234 179.9951 179.9839 0.0224 -0.0507 -179.9969 0.0112 179.9222 179.973 -0.116 0.0158 179.9719 179.9967 -0.0472 -90.0204 89.9922 90.0007 -89.9867 -179.9868 0.034 0.0007 -179.9786 179.9962 -0.042 0.0088 179.9705 -0.0064 179.9878 179.9999 -0.0059 179.9881 60.1667 -60.1922 -0.0056 -119.827 119.8141 -0.0052 179.982 179.9745 -0.0384 -0.0138 -179.9897 -179.9762 0.0479 179.9112 0.0002 -0.0754 -179.9864 -179.9017 0.0093 0.0732 179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8187 LenP2D= 26659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00937 0.01428 0.01523 0.01639 0.01641 0.01895 0.01935 0.01961 0.01971 0.02018 0.02104 0.02130 0.02148 0.02150 0.02153 0.02155 0.02156 0.02158 0.02214 0.02292 0.02514 0.03174 0.07198 0.07438 0.09243 0.12055 0.15475 0.15972 0.16000 0.16000 0.16000 0.16002 0.16014 0.18391 0.21091 0.22000 0.22987 0.23776 0.24710 0.24987 0.24998 0.24999 0.25000 0.25000 0.25029 0.25211 0.25925 0.28179 0.29694 0.33031 0.33992 0.34192 0.34253 0.34264 0.35043 0.35082 0.35137 0.35153 0.36192 0.38512 0.39731 0.41143 0.42273 0.42408 0.42897 0.44809 0.46312 0.46485 0.46571 0.47121 0.48085 0.49037 0.51762 0.53411 0.61585 0.76908 0.80140 0.81474 RFO step: Lambda=-4.19495655D-07. 1 2 3 0.00098037 0.00000212 0.00000000 0.00000185 0.00000019 0.00000019 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 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.36794 3.49766 2.47423 2.43946 2.43946 2.62546 2.68990 2.65635 2.62428 2.57002 2.62681 2.80822 2.71152 2.80815 2.68074 2.68074 2.59924 2.05552 2.83107 2.66068 2.06787 2.66068 2.06787 2.08488 2.08866 2.08866 2.66643 2.06520 2.66643 2.06520 1.55128 1.85163 2.02295 2.40860 1.82209 2.00550 2.16619 2.05850 2.05850 1.94227 2.13172 2.20919 1.94048 2.36032 1.98239 2.22638 1.82641 2.23040 2.09744 2.09745 2.08821 1.96756 2.08235 2.23327 1.94249 2.09027 2.25042 2.10378 2.08799 2.09142 2.10378 2.08799 2.09142 1.91493 1.95052 1.95052 1.88267 1.88266 1.87994 2.06905 2.12726 2.08688 2.06905 2.12726 2.08688 2.07534 2.07534 2.13250 0.00017 -3.14131 -0.00007 3.14147 3.14135 -0.00033 -0.00025 3.14126 -3.14155 0.00027 0.00006 -3.14131 0.00019 -3.14138 -3.14141 0.00020 -0.00004 3.14159 -3.14148 0.00023 0.00443 -3.13743 0.00027 3.14156 3.14138 -0.00052 -0.00015 -3.14151 3.14141 0.00004 -1.56427 1.56304 1.57737 -1.57851 3.12768 -0.01382 0.00030 -3.14120 -3.12769 0.01380 -0.00030 3.14119 -0.00005 -3.14158 3.14152 -0.00001 3.14157 1.05411 -1.05416 -0.00009 -2.08755 2.08736 -0.00067 3.13990 3.14083 -0.00179 0.00067 -3.13991 -3.14081 0.00179 -3.14083 0.00107 0.00177 -3.13952 3.14083 -0.00108 -0.00175 3.13953 0.00000 0.00003 -0.00004 0.00005 0.00005 -0.00003 0.00005 0.00007 -0.00003 0.00015 -0.00005 0.00000 0.00008 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00016 -0.00014 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 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 0.00000 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 0.00008 -0.00020 -0.00018 0.00002 0.00002 0.00019 -0.00011 -0.00013 0.00013 -0.00024 0.00058 -0.00004 -0.00023 -0.00009 -0.00004 -0.00005 -0.00013 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00007 -0.00001 0.00008 0.00002 0.00004 -0.00008 0.00004 0.00004 -0.00003 -0.00021 0.00025 -0.00012 0.00013 -0.00001 0.00005 0.00010 -0.00015 -0.00004 -0.00006 0.00010 0.00003 0.00006 -0.00009 0.00007 0.00011 -0.00018 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00010 -0.00006 -0.00003 0.00010 -0.00006 -0.00003 -0.00003 0.00006 -0.00013 -0.00019 0.00007 0.00010 0.00019 0.00023 0.00018 0.00022 -0.00003 -0.00022 -0.00002 -0.00020 -0.00012 -0.00015 -0.00014 -0.00017 -0.00001 -0.00002 -0.00008 -0.00014 -0.00306 -0.00284 -0.00026 -0.00026 0.00021 0.00021 0.00014 -0.00004 0.00015 -0.00003 0.00015 0.00004 0.00014 0.00003 -0.00011 -0.00016 0.00000 -0.00004 0.00011 0.00016 0.00000 0.00005 0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00006 0.00006 0.00003 0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00033 0.00031 0.00011 -0.00011 -0.00011 -0.00048 0.00019 0.00033 -0.00030 0.00052 -0.00075 -0.00007 0.00056 0.00015 0.00012 0.00012 0.00035 -0.00003 0.00003 0.00000 0.00006 -0.00001 0.00006 0.00009 0.00008 0.00008 0.00005 0.00007 0.00005 0.00007 -0.00006 0.00019 -0.00001 -0.00018 -0.00007 -0.00016 0.00019 -0.00009 -0.00010 0.00009 0.00061 -0.00070 0.00033 -0.00037 0.00005 -0.00009 -0.00025 0.00033 0.00016 0.00016 -0.00032 -0.00017 0.00006 0.00011 -0.00008 -0.00027 0.00035 0.00014 0.00015 -0.00029 0.00014 0.00014 -0.00028 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00019 -0.00044 0.00025 0.00019 -0.00044 0.00025 0.00017 0.00017 -0.00034 0.00000 -0.00012 -0.00006 0.00000 0.00005 0.00014 0.00007 0.00015 -0.00003 -0.00003 -0.00005 -0.00006 -0.00011 -0.00008 -0.00009 -0.00006 0.00015 0.00008 -0.00006 -0.00018 -0.00197 -0.00197 0.00030 0.00030 -0.00016 -0.00016 -0.00007 -0.00008 0.00000 0.00000 -0.00047 -0.00009 -0.00056 -0.00018 0.00044 0.00051 0.00005 0.00013 -0.00044 -0.00052 -0.00006 -0.00014 0.00011 0.00004 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00006 0.00005 0.00004 -0.00002 -0.00004 -0.00010 -0.00002 0.00004 0.00005 0.00012 -0.00012 -0.00013 -0.00007 -0.00007 0.00012 0.00012 0.00006 0.00006 -0.00025 0.00010 -0.00008 -0.00009 -0.00009 -0.00029 0.00008 0.00020 -0.00017 0.00027 -0.00017 -0.00012 0.00033 0.00006 0.00007 0.00007 0.00022 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 -0.00004 0.00011 -0.00001 -0.00010 -0.00005 -0.00012 0.00010 -0.00005 -0.00005 0.00006 0.00039 -0.00045 0.00021 -0.00024 0.00004 -0.00003 -0.00015 0.00019 0.00012 0.00010 -0.00022 -0.00014 0.00011 0.00002 -0.00002 -0.00016 0.00017 0.00009 0.00010 -0.00020 0.00009 0.00010 -0.00019 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00015 -0.00035 0.00019 0.00016 -0.00035 0.00019 0.00014 0.00014 -0.00027 -0.00014 -0.00031 0.00001 0.00010 0.00024 0.00037 0.00024 0.00037 -0.00007 -0.00025 -0.00007 -0.00025 -0.00024 -0.00023 -0.00023 -0.00023 0.00014 0.00006 -0.00015 -0.00032 -0.00504 -0.00481 0.00004 0.00004 0.00004 0.00005 0.00007 -0.00011 0.00016 -0.00003 -0.00032 -0.00005 -0.00041 -0.00015 0.00033 0.00036 0.00006 0.00009 -0.00033 -0.00036 -0.00006 -0.00009 0.00012 0.00002 0.00012 0.00002 -0.00005 -0.00004 -0.00005 0.00006 0.00007 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00003 0.00006 -0.00006 -0.00006 -0.00004 -0.00004 0.00006 0.00006 0.00003 0.00003 3.36769 3.49776 2.47415 2.43937 2.43938 2.62517 2.68998 2.65655 2.62411 2.57029 2.62663 2.80811 2.71185 2.80821 2.68082 2.68082 2.59946 2.05551 2.83109 2.66069 2.06790 2.66069 2.06790 2.08493 2.08871 2.08871 2.66647 2.06524 2.66647 2.06524 1.55124 1.85174 2.02294 2.40850 1.82203 2.00538 2.16629 2.05845 2.05845 1.94232 2.13212 2.20874 1.94069 2.36007 1.98242 2.22634 1.82626 2.23058 2.09756 2.09755 2.08799 1.96743 2.08247 2.23329 1.94248 2.09011 2.25060 2.10387 2.08809 2.09122 2.10387 2.08809 2.09123 1.91494 1.95052 1.95052 1.88265 1.88265 1.87994 2.06921 2.12691 2.08707 2.06921 2.12691 2.08707 2.07548 2.07548 2.13223 0.00003 3.14157 -0.00006 3.14157 -3.14159 0.00004 0.00000 -3.14155 3.14157 0.00002 -0.00001 -3.14157 -0.00004 3.14157 3.14154 -0.00003 0.00010 -3.14154 3.14156 -0.00009 -0.00060 3.14094 0.00031 -3.14158 3.14142 -0.00047 -0.00008 3.14156 3.14157 0.00001 -1.56459 1.56299 1.57695 -1.57865 3.12801 -0.01346 0.00036 -3.14112 -3.12802 0.01344 -0.00036 3.14110 0.00007 -3.14156 -3.14155 0.00000 3.14152 1.05407 -1.05421 -0.00003 -2.08748 2.08742 -0.00066 3.13988 3.14081 -0.00184 0.00068 -3.13988 -3.14078 0.00185 -3.14089 0.00101 0.00173 -3.13956 3.14089 -0.00102 -0.00172 3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000029 0.008562 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.843640e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 6 7 8 9 9 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 10 14 7 8 8 10 11 13 9 10 11 20 11 12 15 16 14 21 17 18 22 19 23 24 25 26 20 27 20 28 1.7822 1.8509 1.3093 1.2909 1.2909 1.3893 1.4234 1.4057 1.3887 1.36 1.39 1.486 1.4349 1.486 1.4186 1.4186 1.3755 1.0877 1.4981 1.408 1.0943 1.408 1.0943 1.1033 1.1053 1.1053 1.411 1.0929 1.411 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 10 11 9 2 3 3 4 6 6 11 1 1 5 5 5 7 9 9 15 5 5 14 1 1 13 12 12 18 12 12 19 14 14 14 24 24 25 15 15 20 16 16 20 8 8 18 1 5 5 5 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 11 13 13 10 11 4 20 20 11 12 12 5 6 6 7 9 9 15 16 16 14 21 21 13 17 17 18 22 22 19 23 23 24 25 26 25 26 26 20 27 27 20 28 28 18 19 19 88.882 106.0904 115.9067 138.0029 104.3978 114.9068 124.1134 117.9433 117.9433 111.2837 122.1388 126.5775 111.1815 135.2361 113.5824 127.5622 104.6456 127.7922 120.1743 120.1748 119.6459 112.7332 119.3101 127.9568 111.2967 119.7636 128.9397 120.5374 119.633 119.8296 120.5375 119.633 119.8295 109.7175 111.7563 111.7564 107.869 107.8686 107.7124 118.5479 121.8828 119.5693 118.5477 121.8829 119.5694 118.9082 118.9083 122.1835 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 10 10 11 11 13 13 10 10 13 13 10 10 11 11 10 10 9 9 2 2 3 3 4 4 6 6 12 12 6 6 11 11 9 9 16 16 9 9 15 15 5 5 21 21 1 1 1 13 13 13 12 12 22 22 12 12 23 23 15 15 27 27 16 16 28 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 14 14 10 10 10 10 11 11 11 11 13 13 13 13 9 9 10 10 11 11 20 20 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 13 17 1 6 1 6 7 9 7 9 14 21 14 21 11 12 1 5 5 9 18 19 18 19 5 7 5 7 15 16 15 16 18 22 18 22 19 23 19 23 1 17 1 17 24 25 26 24 25 26 20 27 20 27 20 28 20 28 8 19 8 19 8 18 8 0.0099 180.0164 -0.004 179.9928 -180.0136 -0.0187 -0.0141 -180.0191 180.0026 0.0155 0.0032 -179.984 0.011 180.0123 180.0105 0.0117 -0.0024 -180.0003 180.0065 0.0132 0.254 180.2383 0.0154 -180.0017 179.9876 -0.0296 -0.0084 180.0045 179.9894 0.0023 -89.6259 89.5558 90.3765 -90.4418 179.203 -0.7916 0.017 -179.9777 -179.2032 0.7906 -0.0172 179.9767 -0.0028 -179.9993 -180.0042 -0.0006 179.9985 60.3958 -60.3992 -0.0053 -119.608 119.597 -0.0382 179.9029 179.9564 -0.1025 0.0385 -179.9035 -179.9553 0.1026 -179.9562 0.0615 0.1013 -179.881 179.9561 -0.0617 -0.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185512 0.000000 9.966095 8.355864 0.000000 9.965631 8.356754 2.195302 0.000000 2.564419 2.701240 8.419247 8.419336 0.000000 2.812668 4.451849 7.180597 7.180110 2.233657 0.000000 5.079306 1.210542 7.196056 7.196971 2.523041 3.704064 0.000000 9.304197 7.728157 1.254831 1.254849 7.741257 6.496815 6.547433 0.000000 3.833223 3.521069 6.349276 6.349223 2.164936 1.382574 2.554419 5.645550 0.000000 1.735949 4.012166 8.331195 8.330950 1.361070 1.304071 3.608625 7.652836 2.101154 0.000000 3.773904 2.188849 7.228665 7.228922 1.361218 2.294709 1.451212 6.545278 1.385427 2.191794 0.000000 5.186844 4.287310 4.943629 4.943558 3.560323 2.470605 3.117468 4.212095 1.433454 3.482163 2.504664 0.000000 2.614458 2.885523 9.730505 9.730663 1.374756 3.476904 3.257702 9.064964 3.536956 2.317012 2.545603 4.915477 0.000000 1.783355 4.231966 10.583150 10.583070 2.251372 3.766896 4.536772 9.918017 4.274265 2.463043 3.601590 5.706945 1.346443 0.000000 5.984699 4.924602 4.121953 4.721589 4.418987 3.332121 3.771869 3.714235 2.451432 4.340656 3.369031 1.395969 5.727274 6.519362 0.000000 5.984814 4.924998 4.721532 4.121658 4.419236 3.332227 3.772520 3.714092 2.451761 4.340949 3.369248 1.396219 5.727472 6.519539 2.416000 0.000000 2.843550 5.260597 12.057100 12.057075 3.691841 5.221167 5.784561 11.399171 5.758326 3.919746 5.011568 7.189917 2.535654 1.487054 7.980951 7.981177 0.000000 7.320885 5.997411 2.727880 3.569961 5.761766 4.591323 4.819776 2.437819 3.729088 5.678178 4.635031 2.417946 7.073619 7.893904 1.394830 2.789657 9.361073 0.000000 7.320943 5.997853 3.569832 2.727588 5.761986 4.591362 4.820402 2.437646 3.729321 5.678384 4.635249 2.418120 7.073816 7.894057 2.789718 1.394821 9.361273 2.415900 0.000000 7.904811 6.467681 2.305975 2.306086 6.327338 5.105844 5.266448 1.419939 4.225612 6.240498 5.152837 2.792158 7.658693 8.498336 2.415943 2.416011 9.979966 1.394754 1.394942 0.000000 3.666669 2.417130 10.107798 10.108195 2.156294 4.381697 3.170359 9.455921 4.178172 3.323307 2.950720 5.449111 1.078847 2.162516 6.214266 6.214486 2.887930 7.511261 7.511505 8.082249 0.000000 5.769889 4.901747 4.768878 5.676109 4.308269 3.396526 3.876921 4.581534 2.689272 4.239854 3.424310 2.165155 5.521276 6.261555 1.087743 3.407817 7.670540 2.145737 3.877363 3.395482 6.007103 0.000000 5.769951 4.902433 5.675941 4.768494 4.308607 3.396519 3.878012 4.581305 2.689637 4.240230 3.424585 2.165271 5.521548 6.261771 3.407663 1.087629 7.670858 3.877189 2.145679 3.395513 6.007445 4.316901 0.000000 3.785387 5.018418 12.411901 12.412110 4.032907 5.869506 5.748619 11.759354 6.189321 4.574547 5.236478 7.593166 2.695693 2.144351 8.369721 8.370024 1.095155 9.735283 9.735572 10.350916 2.611593 8.055723 8.056203 0.000000 3.093539 5.952781 12.446266 12.601896 4.284569 5.611620 6.435322 11.869684 6.254922 4.349697 5.605450 7.676277 3.240488 2.135460 8.330479 8.584509 1.094781 9.724278 9.942749 10.454337 3.634999 7.898261 8.370095 1.768564 0.000000 3.093700 5.952772 12.602109 12.446221 4.284629 5.611756 6.435453 11.869775 6.255047 4.349921 5.605461 7.676377 3.240418 2.135454 8.584402 8.330752 1.094834 9.942684 9.724535 10.454459 3.634850 8.369941 7.898601 1.768613 1.777200 0.000000 8.019260 6.667991 2.460775 3.946425 6.512103 5.379694 5.543568 2.699054 4.583142 6.430643 5.422152 3.388783 7.781282 8.588878 2.133040 3.876280 10.029528 1.087111 3.414272 2.176004 8.193776 2.433668 4.963894 10.393503 10.308608 10.675930 0.000000 8.019296 6.668627 3.946146 2.460338 6.512382 5.379694 5.544466 2.698776 4.583412 6.430906 5.422411 3.388936 7.781532 8.589064 3.876278 2.132992 10.029798 3.414224 1.087048 2.176186 8.194106 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10.705745 10.626211 10.983975 0.000000 8.240338 6.933077 3.973019 2.429168 6.744623 5.493563 5.724154 2.691580 4.706766 6.619616 5.606460 3.456012 8.054337 8.877863 3.928228 2.191383 10.335381 3.449624 1.092855 2.169609 8.436439 5.022494 2.529602 10.705583 10.983807 10.625615 4.333561 0.000000 0.9363151 0.1227598 0.1152051 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= 210 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 51164 LenC2= 8102 LenP2D= 26242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 209 209 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1302.96554139453 -1303.02254685419 -0.057005459661 -1300.79339226745 2.229154586742 -1303.20884258115 -2.415450313700 -1303.25522103693 -0.046378455785 -1303.24450008509 0.010720951841 -1303.38543926235 -0.140939177259 -1303.39803719779 -0.012597935439 -1303.39988096902 -0.001843771226 -1303.40019574962 -0.000314780607 -1303.40024725757 -0.000051507950 -1303.40027338161 -0.000026124037 -1303.40029126129 -0.000017879684 -1303.40029390321 -0.000002641914 -1303.40035883441 -0.000064931200 -1303.40035845152 0.000000382890 -1303.40035893661 -0.000000485097 -1303.40035926057 -0.000000323955 -1303.40035937872 -0.000000118151 -1303.40035938105 -0.000000002333 -1303.40035938317 -0.000000002117 -1303.40035938332 -0.000000000155 -1303.40035938332 0.000000000006 -1303.40035938332 -0.000000000005 -1303.40035938 24 1.300313018195e+03 -6.144704503354e+03 1.998373454488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400070. IVT= 172270 IEndB= 172270 NGot= 2818572288 MDV= 2500867419 LenX= 2500867419 LenY= 2500816802 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72870096e+00 -4.14864065e-01 9.33554480e-05 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012317109 -0.031170186 0.000021247 -0.087673558 0.082833727 -0.000042390 0.018596954 0.000904779 0.048141898 0.018569041 0.000769555 -0.048118240 -0.022529459 0.022546136 -0.000008675 0.041632686 -0.018390830 0.000042568 0.071418924 -0.082774191 0.000015672 0.004125342 0.000130149 0.000019971 0.011336103 -0.014550530 -0.000050053 -0.027849882 -0.012028915 -0.000039036 0.031052844 0.030807618 0.000045672 0.010894766 -0.000828811 -0.000136814 -0.008102833 0.021113330 -0.000001348 -0.030285077 0.000756951 0.000003982 0.004544732 -0.000005033 0.007982728 0.004504125 -0.000039376 -0.007769384 -0.000951681 -0.002264113 -0.000034113 -0.000308613 -0.000138978 0.018963141 -0.000357832 -0.000145938 -0.018799461 -0.026441351 -0.001166836 -0.000163735 0.002100080 0.004931216 -0.000003045 -0.003491933 -0.000209348 0.002796607 -0.003533640 -0.000206866 -0.002864553 0.000358838 0.004986187 -0.000002875 -0.004986007 -0.003355646 0.004498366 -0.004980385 -0.003341576 -0.004468890 0.007324749 0.000421133 0.000659759 0.007350176 0.000416393 -0.000688998 0.087673558 0.022539983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.43745269227 -1303.43747387940 -0.000021187128 -1303.43747337529 0.000000504107 -1303.43747437850 -0.000001003204 -1303.43747491894 -0.000000540448 -1303.43747548730 -0.000000568353 -1303.43747562150 -0.000000134200 -1303.43747563007 -0.000000008571 -1303.43747563026 -0.000000000193 -1303.43747563025 0.000000000010 -1303.43747563 10 1.298482391552e+03 -6.068933521510e+03 1.961704769998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400070. IVT= 172270 IEndB= 172270 NGot= 2818572288 MDV= 2500867419 LenX= 2500867419 LenY= 2500816802 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.171353 -18.803440 -18.803431 -18.797520 -14.213983 -14.119088 -14.101398 -14.042493 -10.031247 -9.999499 -9.993700 -9.990666 -9.990066 -9.982513 -9.959760 -9.944751 -9.944727 -9.943918 -9.943065 -9.943053 -7.772344 -5.794434 -5.789992 -5.783061 -1.112701 -1.030400 -1.001712 -0.957456 -0.891198 -0.826094 -0.820161 -0.769547 -0.747749 -0.737237 -0.714467 -0.691927 -0.674219 -0.631997 -0.591450 -0.587559 -0.579699 -0.545662 -0.538570 -0.503256 -0.477603 -0.471654 -0.471353 -0.466773 -0.457274 -0.448874 -0.437765 -0.429577 -0.426219 -0.417396 -0.411143 -0.410367 -0.396862 -0.385554 -0.365557 -0.359979 -0.357339 -0.345957 -0.336416 -0.331789 -0.315486 -0.272759 -0.267901 -0.264650 -0.261162 -0.259506 -0.250543 -0.241835 -0.240968 -0.186296 -0.148404 -0.142142 -0.075899 -0.070376 -0.059136 -0.058963 -0.033696 -0.009371 -0.002430 0.049941 0.055719 0.068382 0.073492 0.093014 0.095363 0.105697 0.112911 0.119132 0.127483 0.132588 0.135816 0.145134 0.147157 0.156502 0.176759 0.184370 0.186559 0.192951 0.196095 0.197480 0.207788 0.208537 0.235805 0.236116 0.241069 0.255149 0.261597 0.274512 0.281175 0.290594 0.295395 0.307373 0.314215 0.317244 0.318831 0.323371 0.328196 0.334069 0.342259 0.346432 0.355626 0.356329 0.363747 0.369691 0.379209 0.390478 0.391272 0.400145 0.403199 0.409647 0.423461 0.428653 0.433233 0.463174 0.476449 0.483432 0.487647 0.502794 0.504055 0.527988 0.535533 0.548152 0.555121 0.560941 0.564596 0.575650 0.589428 0.602401 0.608054 0.618314 0.624389 0.625877 0.637059 0.657107 0.670980 0.674874 0.678551 0.694684 0.707774 0.709634 0.734783 0.746117 0.762774 0.797217 0.817495 0.825930 0.851576 0.852730 0.876141 0.884926 0.905164 0.910832 0.928254 0.957015 0.979539 1.006174 1.011300 1.014345 1.024541 1.027255 1.071762 1.105386 1.147559 1.172478 1.208302 1.218953 1.236136 1.319706 1.356827 1.369073 1.396230 1.447229 1.485710 1.544560 1.576159 1.735902 5.043917 5.062962 5.165564 7.445790 22.259622 22.317822 22.400257 22.454392 22.541557 22.548803 22.566683 22.608798 22.643473 22.659216 22.676204 22.746492 31.339125 31.404273 31.439721 31.516218 41.445929 41.455176 41.549210 191.719036 121.095814 29.115937 29.117684 29.118190 22.046824 22.043456 22.047107 22.046535 15.953391 15.952721 15.956433 15.955625 15.953431 15.954698 15.953730 15.952880 15.955377 15.956224 15.953916 15.954851 18.392908 17.454866 17.460420 17.472017 2.498715 2.342173 2.000214 2.819979 1.903236 1.592927 2.011939 1.843220 2.046512 1.953463 1.636716 1.670105 2.079873 2.093438 1.822170 1.493567 1.861972 1.674708 1.579691 2.021829 1.696658 1.282624 1.713072 1.860527 1.791251 1.562878 2.136480 2.042106 1.314319 1.055414 1.551590 1.200709 1.558465 1.655756 1.689124 1.682700 1.192039 1.378937 2.060609 1.399874 1.769297 2.254126 1.823459 1.553921 1.373809 2.385739 1.555376 1.823411 2.556480 2.508965 2.235633 2.444048 1.757592 1.457618 2.091363 1.912304 2.020291 2.581456 2.070582 2.434927 1.731348 1.847913 1.652955 1.962722 1.278187 2.195121 1.431278 1.940839 1.328493 1.263983 0.936697 1.697928 1.928998 1.935660 2.311533 1.235956 1.749968 1.795332 2.224855 1.430277 1.456477 1.653283 1.694706 1.322487 2.000053 2.005195 1.713048 1.839856 1.273644 2.186689 1.339479 1.697766 1.325120 2.121480 1.535668 2.007108 1.813471 2.414214 1.456877 1.813559 2.369366 1.547774 1.839127 2.145876 2.184005 2.007143 2.074143 2.286398 2.028843 1.896020 2.822135 1.715426 2.496683 2.299633 2.849171 2.158821 2.573579 2.215909 2.299829 2.214462 2.591487 2.234682 2.205119 2.347702 2.481825 2.354440 2.763575 2.717330 2.323194 2.377557 2.426515 2.384121 2.042148 1.844435 2.377641 2.619762 2.466197 2.366480 2.371022 2.392398 2.300377 2.630032 2.357440 2.696517 2.392561 2.203147 2.314690 2.816150 2.904129 2.787864 2.827860 2.797054 2.918349 2.841216 2.831327 2.930538 2.974573 2.721535 2.808964 2.835567 2.858881 2.907969 3.069726 2.529477 2.798610 2.836373 2.854230 2.695833 3.894808 4.002437 3.676422 3.401393 4.083570 4.771114 4.906208 5.361783 13.834336 13.887979 13.871897 29.835307 57.407961 57.403395 57.404622 57.409465 57.407258 57.404566 57.398391 57.401416 57.392361 57.389288 57.397281 57.383388 80.066701 80.073836 80.066665 80.067293 105.851710 105.848690 105.838847 495.362326 1.298482391552D+03 PT2356.500S Fri Sep 1 11:51:21 2017 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 28 S O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.357018 -0.207618 -0.200845 -0.200845 -0.125991 0.062163 0.084345 0.034650 -0.006182 -0.267562 -0.060175 0.401697 -0.162046 -0.043105 -0.371379 -0.371390 -0.756449 -0.356663 -0.356704 0.371598 0.332877 0.256893 0.256937 0.250041 0.249119 0.249098 0.290242 0.290278 0.00000 -14.11909 -14.10140 -14.04249 -10.03125 -9.99950 -9.99370 -9.99067 -9.99007 -9.98251 -9.95976 -9.94475 -9.94473 -9.94392 -9.94306 -9.94305 -7.77234 -5.79443 -5.78999 -5.78306 -1.11270 -1.03040 -1.00171 -0.95746 -0.89120 -0.82609 -0.82016 -0.76955 -0.74775 -0.73724 -0.71447 -0.69193 -0.67422 -0.63200 -0.59145 -0.58756 -0.57970 -0.54566 -0.53857 -0.50326 -0.47760 -0.47165 -0.47135 -0.46677 -0.45727 -0.44887 -0.43777 -0.42958 -0.42622 -0.41740 -0.41114 -0.41037 -0.39686 -0.38555 -0.36556 -0.35998 -0.35734 -0.34596 -0.33642 -0.33179 -0.31549 -0.27276 -0.26790 -0.26465 -0.26116 -0.25951 -0.25054 -0.24183 -0.24097 -0.18630 -0.14840 -0.14214 -0.07590 -0.07038 -0.05914 -0.05896 -0.03370 -0.00937 -0.00243 0.04994 0.05572 0.06838 0.07349 0.09301 0.09536 0.10570 0.11291 0.11913 0.12748 0.13259 0.13582 0.14513 0.14716 0.15650 0.17676 0.18437 0.18656 0.19295 0.19609 0.19748 0.20779 0.20854 0.23580 0.23612 0.24107 0.25515 0.26160 0.27451 0.28118 0.29059 0.29539 0.30737 0.31422 0.31724 0.31883 0.32337 0.32820 0.33407 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6PX 6PY 6PZ 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 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.000000501 -0.000004059 -0.000160365 -0.000084570 -0.000188395 0.000083755 -0.000024763 0.000067884 0.000142045 -0.000106180 -0.000014045 0.000034568 0.000010958 -0.000047301 0.000036644 0.000013647 -0.000036241 0.000010015 -0.000016542 0.000022962 0.000009680 -0.000011553 0.000019511 0.000001367 0.000008472 0.000004103 -0.000010907 0.000000273 -0.000010133 0.000000026 -0.000008393 -0.000013206 -0.000001598 0.000009537 0.000026248 -0.000013461 0.000000926 0.000005674 -0.000003465 0.000023646 0.000004680 -0.000002716 0.000008743 0.000004052 -0.000002277 -0.000008213 -0.000001908 0.000004206 0.000001557 -0.000001718 -0.000004315 0.000002257 -0.000001430 -0.000006415 -0.000002268 -0.000006901 0.000001400 0.000006663 -0.000007078 0.000001877 -0.000006672 280.2183999999998 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000153230 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2183999999998 0 1 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4821.inp" -scrdir="/scratch/" chk=000153230-Freq.chk nprocshared=8 mem=21GB #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 000153230 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000192 0.000054 0.007268 0.002289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.858275e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.3088779774 224 524 224 74 74 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 28 28 28 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 0 280.2183999999998 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361432 0.000000 10.178974 8.635500 0.000000 10.178756 8.637410 2.280807 0.000000 2.626020 2.809835 8.657738 8.657789 0.000000 2.909961 4.577492 7.295018 7.294752 2.300364 0.000000 5.135015 1.309306 7.407691 7.408212 2.524050 3.675911 0.000000 9.518387 8.006048 1.290909 1.290909 7.978844 6.609619 6.753035 0.000000 3.947885 3.653163 6.481128 6.481131 2.262268 1.388710 2.536852 5.775097 0.000000 1.782238 4.141223 8.519610 8.519467 1.389334 1.359994 3.604401 7.840961 2.171942 0.000000 3.882284 2.275845 7.423847 7.424097 1.423432 2.331090 1.390047 6.738645 1.434877 2.247804 0.000000 5.343959 4.465343 5.025198 5.025200 3.713709 2.516414 3.173644 4.289172 1.486011 3.601509 2.609281 0.000000 2.677110 3.015714 10.009103 10.009132 1.405680 3.576929 3.319430 9.342514 3.665682 2.369115 2.641237 5.102464 0.000000 1.850883 4.391093 10.871198 10.871110 2.315632 3.903799 4.620377 10.206257 4.431337 2.544291 3.728725 5.917099 1.375459 0.000000 6.150502 5.120244 4.181884 4.804398 4.586516 3.390949 3.863815 3.780514 2.517886 4.471116 3.489670 1.418588 5.930540 6.742720 0.000000 6.150191 5.123514 4.804396 4.181885 4.586580 3.390437 3.864695 3.780513 2.517894 4.470875 3.490141 1.418589 5.930538 6.742564 2.452672 0.000000 2.902279 5.450171 12.360247 12.360122 3.773754 5.364327 5.909044 11.702564 5.928280 4.006730 5.159711 7.413651 2.593553 1.498137 8.218786 8.218579 0.000000 7.494621 6.219399 2.774678 3.651482 5.948007 4.662085 4.956071 2.495304 3.812605 5.821392 4.777089 2.454479 7.297123 8.132534 1.407971 2.835740 9.614282 0.000000 7.494366 6.222109 3.651481 2.774679 5.948058 4.661712 4.956761 2.495303 3.812612 5.821207 4.777436 2.454481 7.297122 8.132405 2.835743 1.407971 9.614104 2.470386 0.000000 8.058538 6.680553 2.381732 2.381732 6.497511 5.155607 5.396823 1.486046 4.289062 6.364649 5.279115 2.803125 7.867411 8.720213 2.423255 2.423253 10.216579 1.411013 1.411012 0.000000 3.748072 2.485192 10.359340 10.359444 2.157802 4.453566 3.205500 9.705083 4.267357 3.363035 2.996032 5.597107 1.087735 2.217092 6.382104 6.382185 3.001873 7.703008 7.703076 8.260895 0.000000 5.912848 5.063066 4.842470 5.775654 4.441970 3.434980 3.932300 4.663174 2.727069 4.342829 3.509703 2.178273 5.692744 6.456438 1.094267 3.442777 7.881881 2.170842 3.929989 3.419008 6.144986 0.000000 5.912271 5.068930 5.775652 4.842471 4.442089 3.434079 3.933840 4.663173 2.727081 4.342386 3.510537 2.178274 5.692743 6.456149 3.442777 1.094267 7.881498 3.929986 2.170842 3.419006 6.145140 4.344360 0.000000 3.844104 5.188831 12.726134 12.726088 4.100589 6.002429 5.877296 12.072619 6.351943 4.652567 5.372517 7.814149 2.735020 2.139371 8.607843 8.607729 1.103269 9.993286 9.993187 10.594366 2.716781 8.265875 8.265665 0.000000 3.161585 6.153736 12.752238 12.910714 4.380860 5.769003 6.569450 12.177871 6.436535 4.450588 5.766399 7.909708 3.311974 2.166461 8.578149 8.829398 1.105270 9.984292 10.202516 10.697214 3.758520 8.123474 8.587067 1.785260 0.000000 3.161612 6.155352 12.910655 12.751826 4.380827 5.768820 6.569510 12.177641 6.436418 4.450507 5.766408 7.909544 3.311919 2.166461 8.829485 8.577699 1.105270 10.202544 9.983856 10.697001 3.758418 8.587388 8.122802 1.785256 1.785097 0.000000 8.240748 6.928804 2.429165 3.973017 6.744544 5.494121 5.723101 2.691578 4.706757 6.619904 5.605940 3.456010 8.054338 8.878072 2.191382 3.928225 10.335672 1.092855 3.449623 2.169608 8.436329 2.529602 5.022491 10.705745 10.626211 10.983975 0.000000 8.240338 6.933077 3.973018 2.429168 6.744622 5.493563 5.724154 2.691579 4.706766 6.619616 5.606460 3.456012 8.054337 8.877863 3.928228 2.191383 10.335381 3.449624 1.092855 2.169608 8.436439 5.022494 2.529602 10.705583 10.983807 10.625615 4.333561 0.000000 C12H8N4O3S 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 0 280.2183999999998 AuxInfo=1/0/N:17,15,16,18,19,13,14,12,20,9,11,10,6,7,5,8,2,3,4,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1/rA:28SO1O1O1NN2N2NC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s2;s3s4;s6;s1s5s6;s5s7s9;s9;s5;s1s13;s12;s12;s14;s15;s16;s8s18s19;s13;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9363150 0.1227598 0.1152051 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= 9870 NPrTT= 51164 LenC2= 8102 LenP2D= 26242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 209 209 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1302.98033316314 -1302.14084246410 0.839490699034 -1300.84333025573 1.297512208376 -1301.38855036746 -0.545220111731 -1303.34832621499 -1.959775847528 -1303.33761263479 0.010713580196 -1303.38812273203 -0.050510097246 -1303.43658503479 -0.048462302754 -1303.43715477665 -0.000569741861 -1303.43731804291 -0.000163266259 -1303.43732853428 -0.000010491375 -1303.43734469806 -0.000016163774 -1303.43735848222 -0.000013784167 -1303.43736568505 -0.000007202824 -1303.43737865145 -0.000012966404 -1303.43746466764 -0.000086016191 -1303.43746429732 0.000000370327 -1303.43746455320 -0.000000255880 -1303.43746482922 -0.000000276026 -1303.43746511924 -0.000000290015 -1303.43746512412 -0.000000004879 -1303.43746512425 -0.000000000133 -1303.43746512433 -0.000000000075 -1303.43746512433 -0.000000000006 -1303.43746512431 0.000000000022 -1303.43746512 25 1.298482473152e+03 -6.068933731534e+03 1.961704915281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400434. IVT= 172634 IEndB= 172634 NGot= 2818572288 MDV= 2500867055 LenX= 2500867055 LenY= 2500816438 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236447. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 8.52D+02 2.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 6.27D+02 7.67D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 4.12D+00 2.83D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 7.89D-03 1.03D-02. 80 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 2.04D-06 1.39D-04. 29 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 2.19D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 3.55D-14 2.07D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.15D-09 XBig12= 1.17D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.480 7.834 159.624 -0.013 0.041 128.401 570.944 17.518 481.622 -0.071 0.220 319.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.800S Fri Sep 1 11:54:44 2017 -88.17135 -18.80344 -18.80343 -18.79752 -14.21398 -14.11909 -14.10140 -14.04249 -10.03124 -9.99950 -9.99370 -9.99067 -9.99006 -9.98251 -9.95976 -9.94475 -9.94473 -9.94392 -9.94306 -9.94305 -7.77234 -5.79443 -5.78999 -5.78306 -1.11270 -1.03040 -1.00171 -0.95746 -0.89120 -0.82609 -0.82016 -0.76955 -0.74775 -0.73724 -0.71447 -0.69193 -0.67422 -0.63200 -0.59145 -0.58756 -0.57970 -0.54566 -0.53857 -0.50326 -0.47760 -0.47165 -0.47135 -0.46677 -0.45727 -0.44887 -0.43776 -0.42958 -0.42622 -0.41740 -0.41114 -0.41037 -0.39686 -0.38555 -0.36556 -0.35998 -0.35734 -0.34596 -0.33641 -0.33179 -0.31548 -0.27276 -0.26790 -0.26465 -0.26116 -0.25951 -0.25054 -0.24183 -0.24097 -0.18629 -0.14840 -0.14214 -0.07590 -0.07038 -0.05914 -0.05896 -0.03369 -0.00937 -0.00243 0.04994 0.05572 0.06838 0.07349 0.09302 0.09537 0.10570 0.11291 0.11914 0.12748 0.13259 0.13581 0.14514 0.14716 0.15650 0.17676 0.18437 0.18657 0.19295 0.19610 0.19749 0.20780 0.20853 0.23581 0.23612 0.24107 0.25516 0.26161 0.27451 0.28118 0.29059 0.29540 0.30738 0.31422 0.31725 0.31884 0.32338 0.32820 0.33408 0.34227 0.34644 0.35563 0.35633 0.36375 0.36969 0.37922 0.39048 0.39128 0.40016 0.40320 0.40966 0.42346 0.42865 0.43324 0.46318 0.47645 0.48343 0.48765 0.50280 0.50406 0.52798 0.53553 0.54816 0.55512 0.56094 0.56460 0.57566 0.58942 0.60240 0.60806 0.61832 0.62439 0.62588 0.63706 0.65711 0.67099 0.67487 0.67855 0.69469 0.70777 0.70964 0.73478 0.74612 0.76277 0.79722 0.81749 0.82594 0.85157 0.85273 0.87614 0.88493 0.90516 0.91084 0.92826 0.95703 0.97953 1.00618 1.01130 1.01435 1.02454 1.02726 1.07177 1.10539 1.14757 1.17248 1.20830 1.21896 1.23614 1.31971 1.35682 1.36908 1.39624 1.44723 1.48571 1.54456 1.57616 1.73590 5.04392 5.06296 5.16557 7.44580 22.25962 22.31782 22.40026 22.45439 22.54156 22.54880 22.56668 22.60880 22.64347 22.65922 22.67620 22.74649 31.33913 31.40427 31.43972 31.51622 41.44593 41.45518 41.54921 191.71904 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 28 S O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.317925 -0.273057 -0.204551 -0.204553 -0.182478 0.010062 0.066305 0.027553 -0.006320 -0.187409 0.023674 0.370128 -0.130424 -0.038814 -0.346370 -0.346372 -0.747459 -0.345640 -0.345644 0.376497 0.330623 0.253625 0.253631 0.249760 0.250929 0.250925 0.288727 0.288726 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 16 17 18 19 20 S O O O N N N N C C C C C C C C C C C C 0.317925 -0.273057 -0.204551 -0.204553 -0.182478 0.010062 0.066305 0.027553 -0.006320 -0.187409 0.023674 0.370128 0.200199 -0.038814 -0.092744 -0.092741 0.004155 -0.056913 -0.056918 0.376497 0.00000 -3.81616273e+00 -7.24842464e-01 -1.38176618e-03 3.29480280e+02 7.83358439e+00 1.59624342e+02 -1.25402969e-02 4.07873755e-02 1.28401056e+02 -56.0594 -1.3804 -0.6742 -0.0023 -0.0021 0.0011 6.1422 35.5399 39.7619 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 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|A|A|A -56.0550 35.5359 39.7213 59.0656 104.5162 123.8653 127.5141 147.3534 148.2283 199.5153 207.7239 215.8042 259.6761 289.6169 311.6114 334.8357 400.2262 400.7304 430.1303 457.9106 469.7584 508.4257 509.4226 509.7924 541.1765 581.0992 616.2480 620.3355 670.2707 684.8795 686.0400 736.7048 746.8959 783.9429 816.0906 836.1173 841.6688 848.2047 867.4177 981.7984 986.3848 987.7497 991.3176 1008.6615 1046.8035 1091.3423 1107.9259 1123.2076 1132.8322 1166.4363 1182.7912 1220.0406 1221.0795 1261.0749 1295.2912 1305.5112 1313.8629 1360.1709 1362.9085 1387.0535 1390.5433 1406.3315 1408.9202 1447.1719 1456.9167 1467.3565 1514.9180 1592.5316 1599.2651 1614.7494 2987.1199 3068.6691 3097.2146 3158.1607 3159.5136 3185.8728 3188.5828 3235.8650 4.7151 9.9023 5.8485 11.2250 7.4073 2.1759 9.1076 1.5682 7.8010 8.4494 8.6368 8.0814 4.4232 5.3723 6.0206 7.0625 2.8806 9.0595 7.3646 11.4167 4.6488 5.1912 4.8657 8.1183 8.5826 5.8530 6.8125 7.2265 4.3644 8.2208 7.9563 10.5492 4.8815 9.3197 7.0154 6.2609 1.3353 1.2425 1.8976 2.6771 1.5012 2.1694 1.3756 3.0681 1.4082 3.5074 1.3148 3.4235 2.8010 2.6298 1.3049 8.3632 6.1418 11.8293 1.2720 3.9509 10.9910 6.1441 7.1455 8.4889 11.0528 3.9715 1.2759 3.1086 1.0416 1.0761 5.4689 8.0486 6.3678 6.6326 1.0367 1.0986 1.0987 1.0905 1.0905 1.0952 1.0965 1.0984 0.0087 0.0074 0.0054 0.0231 0.0477 0.0197 0.0873 0.0201 0.1010 0.1982 0.2196 0.2217 0.1757 0.2655 0.3444 0.4665 0.2719 0.8572 0.8028 1.4104 0.6044 0.7906 0.7440 1.2431 1.4810 1.1645 1.5243 1.6384 1.1552 2.2719 2.2063 3.3733 1.6044 3.3746 2.7528 2.5788 0.5573 0.5267 0.8412 1.5204 0.8606 1.2470 0.7965 1.8391 0.9092 2.4613 0.9509 2.5447 2.1178 2.1081 1.0756 7.3345 5.3955 11.0839 1.2574 3.9674 11.1786 6.6972 7.8202 9.6225 12.5919 4.6278 1.4923 3.8357 1.3026 1.3651 7.3949 12.0267 9.5958 10.1893 5.4504 6.0955 6.2099 6.4082 6.4139 6.5496 6.5684 6.7762 0.0000 0.1254 0.2841 0.0234 6.5800 0.0070 6.1783 0.1379 5.4268 0.6359 1.8821 2.3755 0.8893 1.0755 0.0806 6.3949 0.0376 0.5107 2.1926 0.0301 4.8552 2.7876 8.9081 5.9968 7.1886 1.4032 2.9754 0.4601 20.5652 2.2426 16.8662 0.0007 5.5152 42.8954 3.2596 56.8211 29.3536 0.0016 31.4296 7.3971 0.7720 2.2119 0.0007 13.7668 5.6243 15.6878 16.0116 18.0053 18.3625 39.0853 49.5081 78.8145 367.1345 285.6486 0.1145 20.8062 94.1381 56.6751 29.6399 184.8266 21.2990 71.7140 30.1656 23.5009 19.8780 11.4872 13.4852 1.3956 9.7412 28.6219 18.8329 10.3163 6.3871 5.9110 1.0566 0.0413 4.8820 19.3292 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.07 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