Gaussian 09 GINC-KIMIK2132 CBGUSER 000052763 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.2168999999999 0 1 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000052763.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052763 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 17 17 17 10 15 7 5 13 14 14 16 7 18 19 7 8 9 11 20 12 21 11 12 22 23 16 24 25 17 26 27 28 29 30 31 1.7822 1.8151 1.2479 1.4639 1.354 1.3545 1.3146 1.3725 1.5353 1.0953 1.0951 1.4542 1.3949 1.3949 1.3949 1.0864 1.3949 1.087 1.3948 1.3948 1.0871 1.0873 1.3751 1.0811 1.0815 1.5169 1.0943 1.0948 1.0802 1.0954 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 10 5 5 13 14 3 3 3 7 7 18 7 7 8 2 2 5 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 4 1 1 1 17 17 26 4 4 13 15 15 15 29 29 30 1 3 3 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 15 13 14 14 16 7 18 19 18 19 19 8 9 9 5 6 6 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 16 24 24 4 25 25 17 26 27 26 27 27 13 28 28 29 30 31 30 31 31 101.7354 125.5707 125.5195 108.9098 104.756 113.6742 106.2841 107.6296 110.6156 109.2273 109.278 120.007 119.9946 119.9984 119.5451 120.7175 119.7373 119.9985 121.5893 118.4079 119.9949 121.06 118.9445 119.9999 119.9998 120.0003 120.0017 118.6688 121.3286 120.0062 118.9534 121.0404 104.1004 123.4347 132.4647 111.0689 123.3303 125.6007 110.5663 109.8953 109.1758 109.1636 109.8297 108.1717 111.165 121.2891 127.546 111.5294 111.5367 109.9068 108.5592 107.5593 107.5872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 15 15 10 10 10 13 13 13 14 14 14 5 5 14 14 5 5 13 13 16 16 14 14 3 3 18 18 19 19 8 8 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 1 1 12 12 1 1 11 11 3 3 24 24 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 17 26 27 7 18 19 7 18 19 16 24 16 24 4 25 4 25 3 25 13 28 2 6 2 6 2 6 2 5 2 5 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 4 28 4 28 29 30 31 29 30 31 29 30 31 59.9952 -119.9974 -179.9922 -59.4181 59.0716 -90.0025 31.9079 148.8912 89.9856 -148.104 -31.1206 179.9745 0.0896 -0.0154 -179.9002 179.9998 -0.0841 -0.0104 179.9057 0.0314 -179.8825 -0.0418 179.953 -30.1645 149.9144 -149.6396 30.4393 90.0435 -89.8775 -149.9143 30.0058 30.0788 -150.0011 -179.9966 0.7765 0.0104 -179.2166 -179.9988 0.2788 -0.0058 -179.7281 -0.0092 179.6273 179.2422 -1.1214 0.0 -179.9562 179.7282 -0.2281 -179.9892 0.3843 0.0034 -179.6231 179.9937 -0.0509 0.0011 179.9565 0.0355 -179.9588 179.9052 -0.0891 -60.6652 60.9041 -179.8608 178.3251 -60.1056 59.1295 59.8816 -178.5491 -59.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7579 LenP2D= 24366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.85D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00209 0.00310 0.00530 0.00687 0.00959 0.01468 0.01899 0.01948 0.02124 0.02124 0.02146 0.02157 0.02164 0.02167 0.02213 0.02273 0.02315 0.02445 0.02794 0.03331 0.04537 0.04793 0.05194 0.05246 0.05558 0.05789 0.06375 0.10235 0.10654 0.13062 0.13638 0.15563 0.15878 0.15951 0.15990 0.16000 0.16014 0.16029 0.16044 0.16057 0.16213 0.19251 0.22006 0.22155 0.22287 0.22594 0.23602 0.23948 0.24131 0.24785 0.24935 0.25351 0.26105 0.26303 0.28193 0.29001 0.30641 0.31664 0.34145 0.34201 0.34223 0.34232 0.34256 0.34291 0.34489 0.35134 0.35161 0.35335 0.35583 0.35836 0.35991 0.36103 0.37665 0.37925 0.42337 0.43131 0.44652 0.45472 0.46394 0.46679 0.47394 0.48925 0.51553 0.53704 0.62428 0.84430 RFO step: Lambda=-2.44357399D-08. 1 2 0.00136791 0.00000070 0.00000039 0.00000012 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 R31 R32 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 A49 A50 A51 A52 A53 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 D69 D70 3.44076 3.58418 2.38540 2.75472 2.64896 2.64160 2.54191 2.65823 2.93274 2.09420 2.08946 2.82086 2.68644 2.69348 2.66155 2.07022 2.64818 2.06920 2.68039 2.69141 2.06668 2.07031 2.63766 2.05271 2.05627 2.90120 2.08492 2.08491 2.05473 2.08631 2.08632 2.08849 1.80129 2.21551 2.20343 1.86418 1.83517 1.99142 1.92111 1.88940 1.89308 1.90122 1.86333 2.15384 2.06485 2.06449 2.10809 2.12892 2.04613 2.11297 2.10905 2.06117 2.11217 2.06197 2.10905 2.16711 2.03396 2.08211 2.09601 2.07691 2.11026 2.09862 2.09367 2.09089 1.84620 2.13243 2.30388 1.95002 2.13885 2.19430 1.89014 1.88579 1.88609 1.94317 1.94254 1.91417 1.92916 2.11388 2.24011 1.94512 1.94563 1.91276 1.89067 1.88383 1.88374 -0.00108 3.14083 3.13941 -1.03689 1.03311 -1.18415 0.94862 2.97927 1.94406 -2.20636 -0.17571 3.13832 0.03182 0.00801 -3.09850 -3.13911 0.00759 -0.00869 3.13801 0.00548 -3.14141 -0.00019 3.13357 0.06305 -3.08829 -2.08502 1.04682 2.17627 -0.97507 3.12015 -0.01156 -0.02219 3.12928 3.14058 -0.00281 -0.00027 3.13953 -3.13926 0.00012 0.00163 3.14100 -0.00103 3.14018 -3.14087 0.00034 -0.00168 3.13939 -3.14100 0.00008 -3.14028 0.00171 0.00098 -3.14022 -3.14154 0.00057 0.00036 -3.14072 -0.00498 -3.13802 3.09664 -0.03639 -1.05733 1.05752 -3.14139 -3.12819 -1.01334 1.07094 1.01351 3.12836 -1.07055 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 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0.00115 0.00014 0.00028 -0.00014 0.00000 -0.00011 -0.00022 0.00017 0.00006 -0.00013 -0.00002 0.00004 0.00003 0.00036 0.00032 0.00029 0.00025 0.00024 0.00021 0.00011 0.00015 0.00008 0.00011 -0.00007 -0.00004 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00006 0.00008 -0.00009 -0.00007 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00005 0.00005 0.00006 0.00006 -0.00025 -0.00001 0.00006 -0.00002 0.00000 0.00007 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00004 -0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00008 -0.00009 0.00001 0.00002 0.00003 -0.00008 0.00009 -0.00016 0.00016 -0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00019 0.00004 -0.00012 -0.00006 -0.00006 -0.00001 0.00005 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00002 0.00072 0.00074 -0.00017 -0.00019 -0.00013 -0.00095 -0.00120 -0.00124 -0.00056 -0.00082 -0.00086 0.00053 0.00043 0.00021 0.00011 -0.00021 -0.00051 0.00011 -0.00019 -0.00037 -0.00007 0.00050 0.00022 0.00077 0.00075 0.00098 0.00096 0.00102 0.00100 -0.00064 -0.00061 -0.00060 -0.00058 0.00007 -0.00007 0.00004 -0.00010 0.00000 0.00003 0.00004 0.00006 -0.00006 -0.00013 0.00007 0.00001 -0.00008 -0.00013 -0.00011 -0.00016 0.00004 0.00010 0.00002 0.00008 0.00004 0.00009 0.00005 0.00011 -0.00044 -0.00014 -0.00033 -0.00003 0.00003 0.00001 -0.00002 -0.00015 -0.00016 -0.00020 0.00006 0.00004 0.00001 0.00008 -0.00031 -0.00001 0.00004 -0.00005 0.00001 0.00008 -0.00008 -0.00001 0.00003 -0.00004 0.00000 0.00006 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00005 -0.00007 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00007 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00009 -0.00009 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00016 0.00021 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00004 -0.00002 0.00005 0.00022 0.00005 -0.00013 -0.00008 -0.00009 0.00001 0.00005 -0.00006 -0.00002 0.00001 -0.00003 0.00000 0.00006 -0.00001 0.00109 0.00116 -0.00030 -0.00031 -0.00026 -0.00016 -0.00038 -0.00043 0.00055 0.00033 0.00029 0.00067 0.00071 0.00007 0.00011 -0.00032 -0.00072 0.00028 -0.00012 -0.00050 -0.00008 0.00054 0.00025 0.00113 0.00107 0.00127 0.00121 0.00127 0.00121 -0.00053 -0.00047 -0.00053 -0.00047 0.00000 -0.00010 0.00000 -0.00010 0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00009 0.00007 0.00001 -0.00007 -0.00015 -0.00007 -0.00016 0.00008 0.00014 0.00001 0.00007 -0.00003 0.00006 0.00004 0.00013 -0.00038 -0.00006 -0.00042 -0.00010 0.00006 0.00005 0.00002 -0.00016 -0.00017 -0.00020 0.00011 0.00010 0.00007 3.44084 3.58387 2.38540 2.75476 2.64891 2.64161 2.54199 2.65816 2.93273 2.09423 2.08942 2.82087 2.68650 2.69344 2.66151 2.07022 2.64822 2.06920 2.68044 2.69135 2.06667 2.07031 2.63769 2.05270 2.05626 2.90127 2.08493 2.08492 2.05474 2.08631 2.08633 2.08848 1.80132 2.21560 2.20334 1.86419 1.83517 1.99143 1.92109 1.88939 1.89292 1.90143 1.86331 2.15383 2.06487 2.06448 2.10804 2.12895 2.04615 2.11298 2.10899 2.06121 2.11218 2.06198 2.10903 2.16706 2.03397 2.08215 2.09598 2.07695 2.11026 2.09860 2.09367 2.09092 1.84621 2.13246 2.30383 1.95000 2.13890 2.19428 1.89019 1.88601 1.88614 1.94304 1.94246 1.91408 1.92917 2.11394 2.24005 1.94510 1.94564 1.91273 1.89066 1.88389 1.88373 0.00001 -3.14119 3.13911 -1.03719 1.03285 -1.18431 0.94824 2.97884 1.94461 -2.20602 -0.17542 3.13900 0.03253 0.00808 -3.09839 -3.13943 0.00687 -0.00842 3.13789 0.00499 -3.14150 0.00036 3.13381 0.06418 -3.08722 -2.08375 1.04803 2.17754 -0.97387 3.11962 -0.01203 -0.02272 3.12881 3.14058 -0.00291 -0.00026 3.13943 -3.13921 0.00017 0.00167 3.14105 -0.00106 3.14009 -3.14080 0.00035 -0.00175 3.13924 -3.14107 -0.00008 -3.14020 0.00185 0.00099 -3.14015 -3.14157 0.00063 0.00040 -3.14059 -0.00536 -3.13808 3.09622 -0.03649 -1.05727 1.05756 -3.14138 -3.12835 -1.01351 1.07074 1.01362 3.12845 -1.07048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.005176 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.122324e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 17 17 17 10 15 7 5 13 14 14 16 7 18 19 7 8 9 11 20 12 21 11 12 22 23 16 24 25 17 26 27 28 29 30 31 1.8208 1.8967 1.2623 1.4577 1.4018 1.3979 1.3451 1.4067 1.5519 1.1082 1.1057 1.4927 1.4216 1.4253 1.4084 1.0955 1.4014 1.095 1.4184 1.4242 1.0936 1.0956 1.3958 1.0862 1.0881 1.5352 1.1033 1.1033 1.0873 1.104 1.104 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 10 5 5 13 14 3 3 3 7 7 18 7 7 8 2 2 5 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 4 1 1 1 17 17 26 4 4 13 15 15 15 29 29 30 1 3 3 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 15 13 14 14 16 7 18 19 18 19 19 8 9 9 5 6 6 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 16 24 24 4 25 25 17 26 27 26 27 27 13 28 28 29 30 31 30 31 31 103.206 126.9396 126.2471 106.8099 105.1477 114.1001 110.0713 108.2547 108.4657 108.932 106.7609 123.4059 118.3075 118.2866 120.7849 121.9782 117.2344 121.0643 120.8394 118.0962 121.0182 118.1422 120.8395 124.1665 116.5373 119.2961 120.0926 118.9983 120.9091 120.2421 119.9587 119.7992 105.7795 122.179 132.0028 111.7278 122.5474 125.7241 108.2972 108.0478 108.0648 111.3356 111.2993 109.6738 110.5327 121.1167 128.3488 111.4472 111.4767 109.5929 108.3274 107.9355 107.9306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 15 15 10 10 10 13 13 13 14 14 14 5 5 14 14 5 5 13 13 16 16 14 14 3 3 18 18 19 19 8 8 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 1 1 12 12 1 1 11 11 3 3 24 24 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 11 12 17 26 27 7 18 19 7 18 19 16 24 16 24 4 25 4 25 3 25 13 28 2 6 2 6 2 6 2 5 2 5 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 4 28 4 28 29 30 31 29 30 31 29 30 -0.062 -180.0435 179.8749 -59.4093 59.193 -67.8468 54.3522 170.6995 111.3862 -126.4148 -10.0675 179.8126 1.823 0.4588 -177.5308 -179.8577 0.4351 -0.4981 179.7947 0.3142 -179.9898 -0.0107 179.5401 3.6128 -176.946 -119.4626 59.9786 124.6911 -55.8677 178.7715 -0.6626 -1.2713 179.2946 179.9419 -0.161 -0.0153 179.8818 -179.8662 0.0067 0.0932 179.9662 -0.0588 179.9193 -179.9586 0.0195 -0.0964 179.8739 -179.966 0.0044 -179.9246 0.0977 0.0564 -179.9213 -179.997 0.0326 0.0205 -179.9498 -0.2855 -179.7952 177.4246 -2.0851 -60.5808 60.5912 -179.9885 -179.2319 -58.0599 61.3603 58.0697 179.2417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.2168999999999 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749331 0.000000 8.213089 2.821138 0.000000 10.342104 4.243067 2.200716 0.000000 6.917506 2.409189 1.463945 3.607992 0.000000 4.571956 2.350749 3.796415 5.841462 2.585896 0.000000 6.026154 1.247941 2.511054 4.440633 1.535331 1.454198 0.000000 4.058455 3.554235 4.406936 6.563460 2.989133 1.394881 2.467640 0.000000 4.058425 2.854115 4.806480 6.701014 3.809561 1.394945 2.467541 2.416041 0.000000 1.782210 4.997844 6.465768 8.578713 5.180072 2.789747 4.243945 2.415978 2.415967 0.000000 2.758188 4.728523 5.754808 7.925586 4.359838 2.416001 3.746669 1.394898 2.789738 1.394810 0.000000 2.758144 4.227558 6.066177 8.039843 4.958361 2.415990 3.746563 2.789680 1.394873 1.394758 2.415841 0.000000 8.672395 3.647751 1.353964 2.266552 2.506470 4.490160 3.378742 5.154061 5.298014 6.984212 6.393196 6.509799 0.000000 9.314588 3.301470 1.354531 1.314588 2.506394 4.790355 3.378431 5.434217 5.774827 7.544133 6.820130 7.094463 2.203789 0.000000 1.815057 7.332221 8.894244 11.008622 7.493793 5.250913 6.637570 4.525312 4.977167 2.790444 3.253592 3.857327 9.575875 9.857875 0.000000 9.982707 4.394176 2.152025 1.372454 3.581492 5.676387 4.420028 6.409334 6.438317 8.270169 7.691978 7.716142 1.375078 2.128578 10.848127 0.000000 2.744081 8.830234 10.387455 12.513978 8.985625 6.746397 8.146082 6.003966 6.395678 4.167139 4.687572 5.179747 11.034461 11.367718 1.516940 12.323757 0.000000 6.579695 3.253230 2.059632 4.214787 1.095315 2.719382 2.177424 2.801597 3.925307 4.932229 4.039164 4.886029 2.626645 3.291283 7.281357 3.889609 8.724527 0.000000 7.231302 2.925121 2.076877 3.894929 1.095087 3.083524 2.159591 3.177495 4.414470 5.535539 4.545752 5.482133 3.308067 2.646559 7.553298 4.175882 9.038012 1.786321 0.000000 4.895379 3.872932 4.138957 6.268020 2.687630 2.171085 2.711892 1.086411 3.410977 3.389463 2.137276 3.875736 4.993992 5.094311 5.159119 6.205168 6.595991 2.443438 2.583642 0.000000 4.901701 2.632521 4.856906 6.510121 4.137412 2.166149 2.702779 3.408169 1.087036 3.393810 3.876633 2.143586 5.239959 5.714578 5.866919 6.242530 7.235588 4.403653 4.838879 4.322908 0.000000 2.916679 5.655687 6.401907 8.583199 4.977743 3.391960 4.606845 2.140636 3.876566 2.168845 1.087051 3.409716 7.057773 7.454117 3.069886 8.364505 4.362133 4.548761 5.012192 2.433333 4.963527 0.000000 2.911528 4.898160 6.901486 8.776055 5.898929 3.394196 4.609896 3.876848 2.143896 2.165993 3.408095 1.087298 7.251329 7.903072 4.129523 8.409711 5.258103 5.853009 6.477246 4.962985 2.447318 4.320940 0.000000 8.181537 4.005688 2.148246 3.328367 2.816040 4.364624 3.547135 4.964110 5.057950 6.580102 6.063485 6.140561 1.081080 3.236283 9.236847 2.250966 10.646949 2.551267 3.760234 4.906036 5.056313 6.715782 6.845657 0.000000 9.435489 3.380193 2.148081 2.133790 2.814070 4.936409 3.544742 5.504694 5.973026 7.671452 6.895190 7.274477 3.236130 1.081502 9.786485 3.182778 11.296468 3.745930 2.565440 5.097584 5.959012 7.489176 8.109088 4.221750 0.000000 2.417392 7.238032 8.542776 10.673977 7.100314 5.111467 6.429790 4.149724 5.134126 2.962915 2.923419 4.205279 9.283979 9.487362 1.094307 10.557492 2.142069 6.848217 7.044455 4.581635 6.120110 2.434592 4.714460 8.982260 9.378295 0.000000 2.407994 6.956987 8.788919 10.823114 7.413058 5.097676 6.416416 4.562499 4.744505 2.948984 3.488810 3.723591 9.553647 9.652303 1.094800 10.763872 2.150913 7.360703 7.436143 5.243958 5.538247 3.537426 3.935418 9.311749 9.502472 1.772951 0.000000 10.777295 5.318927 3.208079 2.142487 4.604235 6.589251 5.389632 7.347000 7.250076 9.100860 8.583807 8.501010 2.206328 3.155945 11.739978 1.080164 13.197718 4.803966 5.236294 7.178568 6.982846 9.261741 9.129996 2.763833 4.171772 11.479676 11.683018 0.000000 2.960647 9.144396 10.884505 12.980043 9.527819 7.147259 8.561908 6.582989 6.590371 4.504438 5.285745 5.294914 11.481741 11.869145 2.172699 12.758287 1.095407 9.302407 9.661368 7.291491 7.314856 5.136089 5.145950 11.070675 11.825383 3.066342 2.508255 13.602084 0.000000 2.962800 9.350944 10.675655 12.844832 9.275847 7.147690 8.562183 6.294228 6.867753 4.505547 4.921642 5.636542 11.246669 11.724695 2.172622 12.573001 1.095188 8.891048 9.352981 6.820706 7.756642 4.439725 5.757509 10.783038 11.715771 2.499365 3.072767 13.415912 1.778491 0.000000 3.719683 9.331334 10.911388 13.010023 9.482075 7.330982 8.671785 6.533784 7.080528 4.941765 5.294296 5.955846 11.654943 11.815432 2.152170 12.917012 1.095174 9.282435 9.418458 7.022875 7.926594 4.884211 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6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74101 1.22740 0.97705 1.00834 1.06933 0.86909 1.79022 1.80825 1.79914 0.21195 0.20908 0.21093 0.59954 0.82993 0.70817 0.29112 0.79520 0.60219 1.13253 0.85913 0.97789 0.86671 1.29899 1.09351 0.97681 0.39189 0.28488 0.29489 1.15916 0.83105 0.84266 0.61858 0.98756 1.11525 1.02083 0.06631 0.35648 0.05078 1.15975 0.83037 0.88974 0.72982 1.10458 0.87456 0.95880 0.22822 0.25417 0.03083 1.17422 0.81416 0.73184 0.68591 0.79098 0.92210 0.96884 0.05981 0.13704 0.20916 1.17427 0.81386 0.75843 0.39121 0.91120 0.93591 0.80642 -0.09012 -0.27057 0.20385 1.17456 0.81373 0.79303 0.33773 0.92706 0.82767 0.73762 0.05981 0.10046 0.13485 1.17434 0.81395 0.75294 0.55164 0.92797 0.94260 0.76412 0.05347 0.14129 0.23976 1.17437 0.81395 0.75719 0.54197 0.92115 0.95178 0.75091 0.09746 0.15275 0.20405 1.17437 0.81396 0.74703 0.61090 0.87207 0.94721 0.78819 0.00817 0.03692 0.21848 1.17435 0.81399 0.75381 0.50457 0.91782 0.94038 0.77429 -0.00357 0.12269 0.20816 1.17437 0.81400 0.75531 0.52830 0.92104 0.94243 0.76457 -0.00121 0.13907 0.21615 1.17426 0.81430 0.75925 0.40952 0.92550 0.86137 0.86503 0.06429 0.23390 0.10889 1.17428 0.81432 0.77692 0.39311 0.83151 0.86864 0.92862 0.11699 0.21118 0.11102 1.17425 0.81426 0.72225 0.74017 0.88936 0.92576 0.86784 0.09767 0.23452 0.16848 1.17432 0.81425 0.76287 0.47247 0.92561 0.84349 0.86503 0.14811 0.23290 0.10473 1.17419 0.81438 0.72480 0.67186 0.85544 0.93836 0.93611 0.09782 0.21814 0.22206 0.51386 0.23735 0.51185 0.23265 0.52161 0.23140 0.51388 0.20651 0.51826 0.22692 0.51606 0.21600 0.51385 0.22221 0.51592 0.22737 0.51624 0.22962 0.51388 0.21288 0.51864 0.22826 0.51212 0.25331 0.51201 0.25665 0.51209 0.25897 7.0197 3.2775 -0.8247 7.7909 -131.9165 -101.9987 -108.2442 0.4553 14.8429 5.4010 -17.8633 12.0544 5.8089 0.4553 14.8429 5.4010 181.8728 -5.6778 18.5654 -26.5364 23.9494 2.7439 -65.4399 4.5663 5.2219 -13.6650 -10661.5250 -508.7619 -425.3401 239.3803 538.3726 -11.6024 -5.9161 80.8731 1.7272 -1728.2516 -1691.8032 -174.0054 52.4633 13.1578 -6.6195 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 0 0 0 232.2168999999999 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.861207 0.000000 8.475113 2.805101 0.000000 10.615471 4.510287 2.270591 0.000000 7.072385 2.450966 1.457734 3.672420 0.000000 4.671402 2.411947 3.882029 6.018220 2.599444 0.000000 6.161319 1.262302 2.526076 4.609643 1.551939 1.492736 0.000000 4.163022 3.709774 4.441794 6.614335 2.991919 1.421604 2.566303 0.000000 4.089934 2.843228 5.030694 7.053062 3.902506 1.425329 2.505532 2.443958 0.000000 1.820774 5.099924 6.662185 8.807151 5.272955 2.853181 4.344959 2.449256 2.450040 0.000000 2.868420 4.875667 5.849884 8.011296 4.400065 2.463929 3.851913 1.408434 2.824214 1.418400 0.000000 2.767824 4.244422 6.303939 8.371752 5.059846 2.460473 3.805139 2.821596 1.401358 1.424234 2.453018 0.000000 9.299114 3.150663 1.401768 2.303101 2.558516 4.684800 3.266917 5.394852 5.670100 7.488998 6.780895 6.996299 0.000000 9.404659 3.773501 1.397875 1.345122 2.547300 4.901682 3.599597 5.388412 6.024163 7.614041 6.768420 7.280000 2.247748 0.000000 1.896665 7.874628 8.955242 11.095289 7.500034 5.493424 6.943994 4.522075 5.357803 2.913835 3.123981 4.253595 9.882298 9.822633 0.000000 10.552574 4.180072 2.230987 1.406677 3.654221 5.896731 4.433578 6.607271 6.856704 8.733185 8.010308 8.211371 1.395788 2.185627 11.124462 0.000000 2.789741 9.331720 10.489297 12.625176 9.034552 6.977846 8.444753 6.053380 6.712293 4.271342 4.650765 5.490018 11.407242 11.347872 1.535248 12.655814 0.000000 6.995971 3.146382 2.112326 4.292367 1.108203 2.856262 2.173964 2.921520 4.198934 5.253944 4.259967 5.217657 2.857338 3.293562 7.264119 4.071922 8.789124 0.000000 6.951374 3.177714 2.087418 3.944728 1.105693 2.832927 2.178200 2.879148 4.178778 5.212749 4.213820 5.187008 3.418168 2.638654 7.213799 4.283708 8.737510 1.776904 0.000000 5.021372 4.076041 4.059528 6.176568 2.632185 2.194960 2.821642 1.095515 3.448139 3.429023 2.153408 3.916833 5.096512 4.927928 5.041177 6.250312 6.568025 2.384964 2.339190 0.000000 4.943399 2.487088 5.091756 6.938385 4.213402 2.168589 2.672493 3.428904 1.094976 3.448729 3.919035 2.176237 5.553639 6.052576 6.359808 6.661064 7.654336 4.642718 4.633703 4.347274 0.000000 3.056011 5.833313 6.461391 8.589102 5.008595 3.444976 4.725710 2.161753 3.917712 2.191245 1.093639 3.452673 7.442467 7.317269 2.609321 8.649537 4.122999 4.740124 4.690255 2.454569 5.012421 0.000000 2.863653 4.894302 7.196973 9.197583 6.029583 3.451096 4.672547 3.917156 2.167352 2.186218 3.446182 1.095560 7.806533 8.160073 4.633995 8.996810 5.649097 6.226720 6.198404 5.012372 2.509794 4.362196 0.000000 9.042306 3.088310 2.183284 3.369740 2.867065 4.569736 3.270442 5.330865 5.439750 7.269740 6.650181 6.732107 1.086248 3.283312 9.690682 2.270969 11.191032 2.891830 3.899066 5.139948 5.291139 7.346050 7.495055 0.000000 9.263960 4.237404 2.185118 2.168548 2.856917 5.002428 3.898460 5.330035 6.144205 7.529546 6.637679 7.303592 3.287749 1.088129 9.584822 3.245952 11.085965 3.669251 2.502588 4.822046 6.272520 7.110114 8.203997 4.276768 0.000000 2.472081 7.741928 8.648562 10.835799 7.195077 5.361710 6.755421 4.294061 5.390140 3.065298 2.982656 4.426478 9.501471 9.594392 1.103290 10.780233 2.192433 6.806285 6.988263 4.695227 6.421800 2.334456 4.933554 9.246832 9.434584 0.000000 2.472316 7.743962 8.625134 10.675571 7.185726 5.358477 6.751444 4.289775 5.388601 3.063590 2.978859 4.425538 9.666690 9.366056 1.103284 10.837740 2.191973 7.032031 6.749250 4.690602 6.420472 2.330188 4.933355 9.595726 9.020564 1.803910 0.000000 11.490687 4.980685 3.295101 2.177577 4.686719 6.840816 5.371692 7.602847 7.722960 9.676120 8.997077 9.092530 2.239139 3.217493 12.107833 1.087318 13.634833 5.024273 5.362470 7.269225 7.440571 9.652787 9.829420 2.797826 4.238903 11.737191 11.860047 0.000000 2.983945 9.633156 10.914815 12.993041 9.476747 7.333615 8.807100 6.506987 6.952417 4.581052 5.115941 5.679898 11.882536 11.702222 2.194395 13.092468 1.104030 9.348529 9.125546 7.086623 7.836181 4.696641 5.713347 11.717869 11.380362 3.114656 2.543498 14.086895 0.000000 2.984484 9.632628 10.934247 13.125062 9.484812 7.336996 8.811191 6.510754 6.954642 4.583116 5.119038 5.681610 11.750636 11.885400 2.194769 13.046358 1.104035 9.182234 9.303336 7.090578 7.838315 4.699514 5.714450 11.437206 11.709746 2.544441 3.114595 13.985514 1.790062 0.000000 3.785931 10.027175 10.944150 13.055226 9.490008 7.631372 9.057557 6.566810 7.527280 5.079643 5.207446 6.385733 11.897432 11.763199 2.171718 13.128625 1.105182 9.180337 9.127356 6.925098 8.517960 4.484367 6.645656 11.713187 11.459732 2.537313 2.536627 14.120995 1.786558 1.786506 0.000000 1.6497429 0.1303243 0.1236553 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7492 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.22978529063 -1085.20132960435 0.028455686280 -1085.43112762698 -0.229798022624 -1085.47464942112 -0.043521794145 -1085.53400678836 -0.059357367240 -1085.53798060871 -0.003973820350 -1085.53865790410 -0.000677295392 -1085.53870275799 -0.000044853884 -1085.53871394855 -0.000011190565 -1085.53874107754 -0.000027128983 -1085.53874065331 0.000000424227 -1085.53874135138 -0.000000698069 -1085.53874145577 -0.000000104390 -1085.53874150373 -0.000000047966 -1085.53874150543 -0.000000001697 -1085.53874150548 -0.000000000045 -1085.53874150549 -0.000000000011 -1085.53874150551 -0.000000000027 -1085.53874151 18 1.082393047747e+03 -4.917753189950e+03 1.563972913420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76175835e+00 1.28948415e+00 -3.24453425e-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 28 29 30 31 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013144924 -0.018551725 -0.031658651 -0.012416393 -0.017607677 0.010468341 0.053748427 0.016945914 0.018943329 -0.035392486 -0.005394206 0.007905376 -0.007294709 0.001133164 -0.009412100 -0.005213750 0.006855100 -0.002529958 -0.013474315 -0.000541095 0.003442187 0.007375041 0.013016643 -0.003625679 0.004431725 -0.015031956 -0.000922610 0.003756237 0.002739593 0.003122747 -0.004130362 0.013982818 0.002572407 -0.002972550 -0.013656250 -0.001564465 -0.000111380 -0.010064822 -0.030420264 0.004221348 0.010197215 0.035095017 0.005487610 0.014118272 0.022027189 -0.025271413 -0.013466629 -0.025654800 0.005806827 -0.000670982 -0.002075115 0.006162105 0.005361214 -0.001753210 0.003028875 0.006365982 0.004169018 -0.004341630 0.004739698 0.000470682 -0.005682082 -0.002238556 0.002295155 0.004788874 0.003468412 -0.001592511 0.004985866 -0.002777017 -0.000784126 0.001518139 -0.000525455 -0.002826394 0.001765202 0.000701132 0.003757675 -0.003967659 0.005329718 0.000830235 -0.002880209 -0.002817331 0.004635507 -0.004072379 -0.001758050 -0.003281435 0.002935196 -0.005210427 -0.001201900 0.001927046 0.002313933 -0.005593688 0.002137874 0.003043368 0.005162041 0.053748427 0.012041013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.56243100576 -1085.56246309426 -0.000032088502 -1085.56246275646 0.000000337804 -1085.56246337568 -0.000000619222 -1085.56246340488 -0.000000029193 -1085.56246341968 -0.000000014805 -1085.56246341989 -0.000000000207 -1085.56246341994 -0.000000000049 -1085.56246341993 0.000000000005 -1085.56246342 9 1.081143062294e+03 -4.870276918316e+03 1.541059703079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 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 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 -88.111162 -18.767247 -14.057095 -13.975513 -10.004197 -9.967649 -9.967036 -9.953471 -9.941539 -9.940335 -9.936343 -9.935394 -9.931425 -9.929708 -9.922287 -9.915506 -9.904015 -7.712458 -5.735641 -5.730357 -5.722098 -0.965407 -0.929093 -0.812810 -0.809866 -0.761067 -0.723213 -0.704447 -0.693023 -0.666306 -0.650554 -0.591202 -0.577161 -0.557909 -0.536501 -0.531324 -0.509241 -0.480595 -0.473541 -0.441846 -0.434708 -0.434471 -0.427351 -0.419989 -0.401868 -0.389524 -0.384707 -0.383718 -0.368007 -0.364299 -0.362706 -0.354302 -0.352865 -0.340964 -0.332289 -0.330260 -0.323810 -0.300200 -0.275015 -0.254086 -0.235718 -0.218531 -0.208939 -0.202546 -0.195035 -0.108144 -0.063650 -0.021649 -0.019988 -0.011831 0.010418 0.028131 0.067039 0.071314 0.076398 0.085131 0.087440 0.099736 0.110984 0.120913 0.125134 0.135171 0.137627 0.141867 0.144453 0.150344 0.161280 0.163473 0.163670 0.170472 0.180872 0.182696 0.198682 0.203729 0.210675 0.233001 0.239312 0.245324 0.251984 0.254519 0.262771 0.268101 0.271803 0.285078 0.288105 0.294190 0.306416 0.313287 0.316326 0.320487 0.332356 0.341450 0.346855 0.349981 0.361365 0.366891 0.370051 0.377656 0.381127 0.388603 0.389414 0.394681 0.398637 0.402464 0.403427 0.422049 0.441330 0.455758 0.459322 0.467896 0.477807 0.487243 0.505242 0.518616 0.522843 0.550251 0.577485 0.589660 0.598959 0.604601 0.614985 0.616919 0.624873 0.638845 0.646021 0.672640 0.724773 0.739169 0.756188 0.766787 0.786377 0.807465 0.828429 0.834124 0.854333 0.873690 0.880655 0.890509 0.892435 0.897492 0.916709 0.928180 0.963845 1.005130 1.010107 1.029280 1.036553 1.048585 1.059221 1.065527 1.075193 1.081080 1.134078 1.149562 1.180726 1.191820 1.239820 1.254766 1.272838 1.295454 1.335306 1.429530 1.463785 1.483403 1.661556 5.108493 5.137043 5.265352 7.432248 22.268450 22.416006 22.468585 22.483992 22.505860 22.543927 22.568362 22.586939 22.607662 22.641103 22.660873 22.711939 22.762893 31.459858 31.518467 41.531926 191.688708 121.096031 29.116949 22.045619 22.048024 15.955652 15.955735 15.956123 15.958035 15.955872 15.954063 15.953633 15.954206 15.954675 15.954462 15.956363 15.957114 15.955986 18.392396 17.452100 17.460764 17.472347 2.569457 1.871355 1.654863 1.854383 1.710646 1.568831 1.614204 1.728934 1.753081 1.831790 1.530456 1.570785 1.677120 1.545522 1.490559 1.416788 1.310389 1.361180 1.387575 1.056234 1.227587 1.256807 1.291141 1.193441 1.583414 1.392083 1.562833 1.592960 1.200107 1.407403 1.291411 1.465547 1.146175 1.521645 1.473878 1.598437 1.776974 1.437455 1.160399 1.813285 2.131231 1.762821 1.914456 1.359739 1.817969 1.386148 1.758787 1.845889 1.742644 2.298655 1.694580 1.374406 1.297374 1.418050 1.764529 1.105814 1.352367 1.360180 1.497112 1.154112 1.388520 1.292534 1.240895 1.238168 1.337504 0.894283 1.355913 1.280297 1.341431 1.443048 1.109211 1.416491 1.624479 1.394636 1.338304 1.598883 1.348260 1.544016 1.301651 1.139029 1.332416 1.686208 1.451704 1.330030 1.805511 1.429259 1.429913 1.787961 1.701468 1.660684 1.628194 1.924735 1.721152 1.987648 1.558324 1.812228 1.788280 1.782207 1.972603 1.722790 2.295198 1.618881 2.312334 1.572486 1.850674 2.151196 2.740728 1.974169 2.394448 1.706264 2.969961 2.726043 2.609543 2.109478 2.180650 2.430477 3.226561 2.700841 2.821993 3.024830 2.145881 2.217255 1.815380 2.208639 2.060891 2.582093 2.240493 2.418278 2.486784 2.690402 2.397080 2.498077 2.729866 2.600219 2.892646 2.903042 2.808555 2.555067 2.857416 2.942285 2.973490 2.984352 3.011523 2.979895 2.989903 2.938118 2.496681 2.654671 2.718618 2.670370 2.711919 2.889411 2.856753 2.670648 2.833889 3.059628 2.623030 2.862887 2.773381 2.941742 3.270561 3.348325 3.502808 5.145354 13.840814 13.878131 13.876858 29.776438 57.411522 57.399635 57.399844 57.409395 57.411229 57.407029 57.400157 57.396902 57.380808 57.394629 57.389463 57.399322 57.381823 80.072521 80.070163 105.844447 495.262713 1.081143062294D+03 PT3499.900S 2017-05-18T06:57:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252051 -0.177235 -0.048662 -0.060842 -0.494079 0.365536 0.093482 -0.362088 -0.365583 -0.217305 -0.206494 -0.254022 -0.216328 -0.226580 -0.634540 -0.343785 -0.653167 0.248791 0.255501 0.246986 0.279610 0.254818 0.267945 0.263935 0.256708 0.254148 0.273243 0.253102 0.234569 0.231346 0.228938 0.00000 -9.96765 -9.96704 -9.95347 -9.94154 -9.94034 -9.93634 -9.93539 -9.93142 -9.92971 -9.92229 -9.91551 -9.90401 -7.71246 -5.73564 -5.73036 -5.72210 -0.96541 -0.92909 -0.81281 -0.80987 -0.76107 -0.72321 -0.70445 -0.69302 -0.66631 -0.65055 -0.59120 -0.57716 -0.55791 -0.53650 -0.53132 -0.50924 -0.48060 -0.47354 -0.44185 -0.43471 -0.43447 -0.42735 -0.41999 -0.40187 -0.38952 -0.38471 -0.38372 -0.36801 -0.36430 -0.36271 -0.35430 -0.35286 -0.34096 -0.33229 -0.33026 -0.32381 -0.30020 -0.27501 -0.25409 -0.23572 -0.21853 -0.20894 -0.20255 -0.19503 -0.10814 -0.06365 -0.02165 -0.01999 -0.01183 0.01042 0.02813 0.06704 0.07131 0.07640 0.08513 0.08744 0.09974 0.11098 0.12091 0.12513 0.13517 0.13763 0.14187 0.14445 0.15034 0.16128 0.16347 0.16367 0.17047 0.18087 0.18270 0.19868 0.20373 0.21067 0.23300 0.23931 0.24532 0.25198 0.25452 0.26277 0.26810 0.27180 0.28508 0.28810 0.29419 0.30642 0.31329 0.31633 0.32049 0.33236 0.34145 0.34685 0.34998 0.36137 0.36689 0.37005 0.37766 0.38113 0.38860 0.38941 0.39468 0.39864 0.40246 0.40343 0.42205 0.44133 0.45576 0.45932 0.46790 0.47781 0.48724 0.50524 0.51862 0.52284 0.55025 0.57749 0.58966 0.59896 0.60460 0.61498 0.61692 0.62487 0.63885 0.64602 0.67264 0.72477 0.73917 0.75619 0.76679 0.78638 0.80746 0.82843 0.83412 0.85433 0.87369 0.88066 0.89051 0.89243 0.89749 0.91671 0.92818 0.96384 1.00513 1.01011 1.02928 1.03655 1.04858 1.05922 1.06553 1.07519 1.08108 1.13408 1.14956 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22732 0.97819 1.00747 1.07990 0.87312 1.79054 1.79467 1.80984 0.21187 0.21147 0.20935 0.60212 0.65215 0.84217 0.35215 0.48813 0.90438 1.13256 0.85912 0.97857 0.86886 1.27831 1.12278 0.95921 0.38287 0.27121 0.34269 1.15923 0.83106 0.83638 0.66458 0.96906 1.11866 0.99732 0.05466 0.39003 0.08365 1.15987 0.83031 0.89401 0.76224 1.05544 0.86391 0.97399 0.18022 0.28586 0.09147 1.17424 0.81418 0.72787 0.70110 0.78023 0.92485 0.96463 0.05550 0.15000 0.19486 1.17434 0.81391 0.75055 0.46501 0.89526 0.91378 0.80543 -0.09753 -0.25080 0.22552 1.17462 0.81378 0.79001 0.35313 0.91727 0.86213 0.68235 0.04664 0.06363 0.18268 1.17439 0.81393 0.75022 0.59426 0.92648 0.93068 0.75124 0.04206 0.13355 0.23973 1.17441 0.81400 0.75715 0.55496 0.92819 0.94164 0.73088 0.07526 0.15339 0.21061 1.17447 0.81396 0.74836 0.66017 0.84877 0.93673 0.77343 -0.01234 0.00324 0.25276 1.17433 0.81402 0.74686 0.54586 0.91773 0.92055 0.78918 -0.07734 0.09456 0.24490 1.17437 0.81408 0.75135 0.54280 0.92183 0.92040 0.77656 0.00642 0.10126 0.22544 1.17436 0.81433 0.76330 0.41871 0.87941 0.84794 0.87558 0.01179 0.24165 0.13145 1.17438 0.81437 0.77679 0.40418 0.83704 0.85487 0.89166 0.12131 0.23131 0.10813 1.17435 0.81426 0.72276 0.75335 0.89202 0.79243 0.94838 0.11240 0.13558 0.25962 1.17438 0.81430 0.76253 0.49172 0.93849 0.82608 0.83684 0.15082 0.24634 0.08195 1.17422 0.81437 0.72201 0.69730 0.84412 0.93151 0.93733 0.10110 0.22370 0.21374 0.50742 0.23734 0.50832 0.24707 0.51861 0.24181 0.50886 0.20973 0.51715 0.23810 0.51308 0.23696 0.51137 0.22656 0.51325 0.23393 0.51054 0.22551 0.51053 0.22549 0.51413 0.23619 0.50803 0.25663 0.50805 0.25679 0.50759 0.26546 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 29 30 31 S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.224085 -0.196170 -0.104626 -0.097312 -0.487434 0.304540 0.113753 -0.356543 -0.340484 -0.199563 -0.170650 -0.234486 -0.158519 -0.214051 -0.605148 -0.323447 -0.659397 0.255237 0.244609 0.239573 0.281407 0.244744 0.249965 0.262061 0.252816 0.263948 0.263975 0.249676 0.235340 0.235155 0.226948 0.00000 3.34053967e+00 1.45155128e+00 -2.00793399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4908 3.6895 -0.5104 9.2718 -125.9059 -105.5954 -106.6195 7.1146 10.9200 1.7850 -13.1989 7.1115 6.0874 7.1146 10.9200 1.7850 201.3076 21.1584 2.9126 -8.9683 42.2253 -48.3787 -60.5097 13.2031 2.5055 6.8959 -10757.0958 -726.6921 -296.1895 618.4777 393.4305 102.0796 -65.0375 -127.2322 -68.1529 -1873.8555 -1777.5342 -186.2546 -7.3450 -60.6652 46.3177 0 -1085.5624634 5.574E-9 1.548E-5 -9.8130833,5.287243,4.5258403,5.2895455,8.1187818,1.3271324 C01 [X(C13H14N2O1S1)] 3.3405397 1.4515513 -0.2007934 @ 0.000026878 0.000035623 0.000007737 -0.000002227 0.000012905 -0.000005238 0.000013616 -0.000019995 -0.000016177 -0.000013442 -0.000038102 -0.000007283 -0.000013889 0.000001171 0.000034915 -0.000010408 -0.000007986 -0.000002002 0.000004240 -0.000001331 -0.000013969 0.000028719 0.000006139 0.000004035 -0.000005981 0.000008488 -0.000000315 -0.000043831 -0.000019447 -0.000021671 -0.000010820 0.000022448 0.000008321 0.000031849 0.000003449 -0.000005464 -0.000003901 0.000000836 0.000000189 0.000020113 0.000020557 0.000009046 -0.000038296 -0.000059850 -0.000011948 -0.000011109 0.000038165 0.000010963 0.000026954 0.000005215 0.000012504 0.000007655 0.000001247 -0.000005588 0.000003886 0.000001770 -0.000002026 -0.000003032 -0.000004830 0.000003650 -0.000003699 0.000005160 -0.000012617 0.000002620 -0.000006481 0.000002816 -0.000003784 0.000001937 -0.000007094 -0.000004648 -0.000003486 0.000011369 -0.000002070 -0.000012562 0.000001723 0.000008057 0.000011385 0.000008691 0.000004912 -0.000002504 0.000005513 0.000000119 0.000012216 -0.000003776 -0.000004777 -0.000007011 -0.000005657 -0.000000435 0.000001979 0.000000377 -0.000003272 -0.000007105 -0.000001022 232.2168999999999 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052763 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.2168999999999 0 1 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15648.inp" -scrdir="/scratch/" chk=000052763-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052763 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000027 0.124289 0.030857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.414883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.5116816286 206 476 206 65 65 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 31 31 31 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 0 0 0 232.2168999999999 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.861206 0.000000 8.475113 2.805102 0.000000 10.615471 4.510288 2.270591 0.000000 7.072385 2.450967 1.457734 3.672420 0.000000 4.671403 2.411946 3.882029 6.018220 2.599444 0.000000 6.161318 1.262302 2.526076 4.609644 1.551940 1.492735 0.000000 4.163021 3.709774 4.441794 6.614335 2.991919 1.421604 2.566303 0.000000 4.089933 2.843227 5.030694 7.053062 3.902505 1.425329 2.505531 2.443958 0.000000 1.820774 5.099923 6.662186 8.807151 5.272955 2.853181 4.344959 2.449256 2.450040 0.000000 2.868420 4.875667 5.849884 8.011296 4.400065 2.463930 3.851912 1.408434 2.824214 1.418400 0.000000 2.767824 4.244421 6.303939 8.371752 5.059846 2.460473 3.805138 2.821596 1.401358 1.424233 2.453018 0.000000 9.299114 3.150663 1.401767 2.303101 2.558515 4.684799 3.266917 5.394852 5.670099 7.488997 6.780895 6.996298 0.000000 9.404658 3.773501 1.397875 1.345122 2.547299 4.901682 3.599598 5.388412 6.024162 7.614041 6.768420 7.280000 2.247747 0.000000 1.896665 7.874628 8.955242 11.095290 7.500035 5.493425 6.943994 4.522075 5.357803 2.913836 3.123981 4.253595 9.882298 9.822633 0.000000 10.552574 4.180073 2.230987 1.406677 3.654222 5.896731 4.433579 6.607271 6.856704 8.733186 8.010308 8.211371 1.395788 2.185627 11.124463 0.000000 2.789741 9.331720 10.489298 12.625177 9.034552 6.977847 8.444753 6.053379 6.712293 4.271342 4.650765 5.490018 11.407242 11.347872 1.535248 12.655815 0.000000 6.995971 3.146382 2.112326 4.292368 1.108203 2.856262 2.173964 2.921520 4.198933 5.253944 4.259966 5.217656 2.857338 3.293562 7.264118 4.071923 8.789123 0.000000 6.951374 3.177714 2.087418 3.944728 1.105693 2.832927 2.178200 2.879148 4.178778 5.212749 4.213820 5.187008 3.418167 2.638654 7.213799 4.283708 8.737510 1.776904 0.000000 5.021372 4.076041 4.059528 6.176569 2.632185 2.194961 2.821643 1.095515 3.448139 3.429024 2.153407 3.916833 5.096512 4.927928 5.041177 6.250313 6.568025 2.384964 2.339190 0.000000 4.943398 2.487088 5.091757 6.938386 4.213402 2.168590 2.672493 3.428905 1.094976 3.448729 3.919036 2.176237 5.553639 6.052577 6.359808 6.661065 7.654336 4.642718 4.633703 4.347275 0.000000 3.056011 5.833313 6.461390 8.589102 5.008595 3.444976 4.725709 2.161752 3.917712 2.191245 1.093638 3.452673 7.442467 7.317268 2.609322 8.649537 4.123000 4.740123 4.690255 2.454569 5.012420 0.000000 2.863652 4.894302 7.196974 9.197584 6.029584 3.451096 4.672547 3.917156 2.167352 2.186217 3.446182 1.095561 7.806533 8.160073 4.633995 8.996811 5.649097 6.226719 6.198404 5.012373 2.509794 4.362195 0.000000 9.042305 3.088310 2.183284 3.369741 2.867065 4.569736 3.270442 5.330865 5.439750 7.269740 6.650181 6.732107 1.086249 3.283312 9.690682 2.270970 11.191032 2.891831 3.899066 5.139948 5.291139 7.346050 7.495054 0.000000 9.263960 4.237405 2.185118 2.168548 2.856917 5.002428 3.898460 5.330035 6.144205 7.529546 6.637678 7.303592 3.287749 1.088130 9.584822 3.245953 11.085965 3.669251 2.502588 4.822046 6.272521 7.110114 8.203997 4.276769 0.000000 2.472081 7.741928 8.648562 10.835800 7.195077 5.361710 6.755421 4.294060 5.390140 3.065298 2.982656 4.426478 9.501471 9.594392 1.103290 10.780233 2.192433 6.806284 6.988263 4.695227 6.421800 2.334456 4.933554 9.246832 9.434584 0.000000 2.472315 7.743962 8.625135 10.675572 7.185726 5.358477 6.751443 4.289775 5.388601 3.063590 2.978859 4.425537 9.666689 9.366056 1.103284 10.837741 2.191972 7.032030 6.749251 4.690602 6.420472 2.330189 4.933355 9.595726 9.020564 1.803910 0.000000 11.490687 4.980686 3.295101 2.177577 4.686720 6.840816 5.371693 7.602848 7.722960 9.676120 8.997077 9.092530 2.239140 3.217493 12.107834 1.087318 13.634834 5.024274 5.362470 7.269226 7.440571 9.652787 9.829420 2.797826 4.238904 11.737191 11.860048 0.000000 2.983944 9.633155 10.914815 12.993041 9.476746 7.333615 8.807099 6.506987 6.952417 4.581052 5.115941 5.679897 11.882536 11.702221 2.194395 13.092468 1.104030 9.348529 9.125546 7.086623 7.836180 4.696641 5.713346 11.717868 11.380362 3.114656 2.543497 14.086895 0.000000 2.984484 9.632628 10.934248 13.125062 9.484812 7.336997 8.811191 6.510754 6.954642 4.583116 5.119038 5.681610 11.750636 11.885401 2.194769 13.046358 1.104034 9.182234 9.303336 7.090578 7.838315 4.699515 5.714450 11.437205 11.709746 2.544441 3.114594 13.985514 1.790062 0.000000 3.785931 10.027175 10.944150 13.055226 9.490009 7.631373 9.057557 6.566810 7.527280 5.079643 5.207446 6.385733 11.897432 11.763200 2.171718 13.128625 1.105182 9.180337 9.127356 6.925098 8.517960 4.484368 6.645655 11.713187 11.459732 2.537313 2.536627 14.120996 1.786558 1.786507 0.000000 C13H14N2OS 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 0 0 0 232.2168999999999 AuxInfo=1/0/N:17,15,8,9,11,12,16,13,5,14,6,10,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31SO1NN2CC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s5;s5;s8;s9;s11;s12;s13;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6497429 0.1303243 0.1236553 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= 9045 NPrTT= 45548 LenC2= 7492 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.23856589837 -1085.17499629859 0.063569599787 -1085.45182182404 -0.276825525449 -1085.45685553062 -0.005033706584 -1085.55626530839 -0.099409777772 -1085.56119436830 -0.004929059906 -1085.56227586004 -0.001081491747 -1085.56235354936 -0.000077689314 -1085.56237854461 -0.000024995254 -1085.56243165058 -0.000053105969 -1085.56243086591 0.000000784666 -1085.56243201349 -0.000001147580 -1085.56243200489 0.000000008606 -1085.56243206776 -0.000000062866 -1085.56243206987 -0.000000002111 -1085.56243207008 -0.000000000209 -1085.56243207008 -0.000000000007 -1085.56243207008 0.000000000000 -1085.56243207 18 1.081143215462e+03 -4.870277364014e+03 1.541060034853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 4160749568 MDV= 3933297244 LenX= 3933297244 LenY= 3933254367 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747293. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 8.32D+02 2.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 2.84D+02 2.98D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 9.92D-01 1.11D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 8.67D-04 2.64D-03. 68 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 1.41D-07 4.72D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 8.06D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.55D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.282 -19.019 147.136 1.520 3.804 101.262 552.306 -48.694 307.300 7.180 8.029 178.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.600S 2017-05-18T07:00:27.000+02:00 -88.11115 -18.76726 -14.05708 -13.97551 -10.00420 -9.96765 -9.96704 -9.95347 -9.94153 -9.94033 -9.93634 -9.93539 -9.93142 -9.92971 -9.92227 -9.91551 -9.90400 -7.71245 -5.73563 -5.73035 -5.72209 -0.96541 -0.92908 -0.81281 -0.80986 -0.76107 -0.72321 -0.70445 -0.69302 -0.66630 -0.65055 -0.59120 -0.57716 -0.55791 -0.53649 -0.53132 -0.50924 -0.48059 -0.47354 -0.44184 -0.43471 -0.43447 -0.42735 -0.41999 -0.40187 -0.38952 -0.38470 -0.38371 -0.36801 -0.36430 -0.36271 -0.35430 -0.35286 -0.34097 -0.33229 -0.33026 -0.32381 -0.30020 -0.27501 -0.25408 -0.23571 -0.21853 -0.20894 -0.20254 -0.19502 -0.10814 -0.06365 -0.02165 -0.01999 -0.01183 0.01042 0.02814 0.06704 0.07132 0.07640 0.08513 0.08744 0.09974 0.11099 0.12092 0.12514 0.13517 0.13763 0.14187 0.14445 0.15034 0.16128 0.16347 0.16368 0.17047 0.18087 0.18270 0.19869 0.20374 0.21069 0.23306 0.23932 0.24533 0.25198 0.25453 0.26277 0.26812 0.27180 0.28509 0.28811 0.29420 0.30644 0.31330 0.31634 0.32049 0.33235 0.34147 0.34686 0.34997 0.36137 0.36690 0.37006 0.37766 0.38113 0.38862 0.38942 0.39468 0.39864 0.40245 0.40342 0.42207 0.44132 0.45576 0.45933 0.46790 0.47781 0.48725 0.50523 0.51862 0.52284 0.55026 0.57748 0.58967 0.59895 0.60460 0.61498 0.61692 0.62488 0.63885 0.64602 0.67265 0.72477 0.73917 0.75617 0.76679 0.78639 0.80748 0.82843 0.83414 0.85434 0.87369 0.88065 0.89051 0.89244 0.89749 0.91672 0.92818 0.96385 1.00515 1.01012 1.02929 1.03655 1.04859 1.05922 1.06553 1.07519 1.08108 1.13412 1.14958 1.18073 1.19184 1.23982 1.25477 1.27285 1.29547 1.33531 1.42954 1.46379 1.48340 1.66156 5.10849 5.13705 5.26536 7.43226 22.26845 22.41602 22.46860 22.48399 22.50586 22.54393 22.56836 22.58694 22.60766 22.64111 22.66087 22.71194 22.76290 31.45987 31.51847 41.53192 191.68872 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 29 30 31 S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.224057 -0.196164 -0.104553 -0.097302 -0.487563 0.304576 0.113743 -0.356531 -0.340491 -0.199516 -0.170669 -0.234475 -0.158507 -0.214083 -0.605128 -0.323428 -0.659399 0.255268 0.244653 0.239556 0.281401 0.244744 0.249954 0.262036 0.252788 0.263947 0.263973 0.249674 0.235337 0.235154 0.226947 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 S O N N C C C C C C C C C C C C C 0.224057 -0.196164 -0.104553 -0.097302 0.012357 0.304576 0.113743 -0.116975 -0.059090 -0.199516 0.074075 0.015480 0.103530 0.038705 -0.077208 -0.073754 0.038039 0.00000 3.30785965e+00 -1.35372133e+00 7.30134471e-01 3.14281744e+02 -1.90192307e+01 1.47136102e+02 1.52003830e+00 3.80350400e+00 1.01261775e+02 -9.3563 -4.9785 -1.8075 -0.0027 -0.0022 -0.0019 16.4450 22.5267 30.0504 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 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|A|A|A|A|A|A|A|A|A 16.0674 22.0792 29.9688 55.3654 66.0046 85.3242 101.7149 106.8821 158.6608 212.3404 235.8117 245.3223 281.2410 293.4526 327.4774 351.7197 402.7198 412.3003 459.0623 519.0324 565.1135 613.8719 621.5630 638.6800 651.3308 667.3660 721.9876 724.7106 744.5607 763.0938 796.1026 803.5303 819.5975 842.2429 850.3071 878.7896 941.2133 967.0386 970.4660 995.4334 998.7804 1004.4325 1014.7990 1035.1345 1057.6120 1069.3782 1075.3814 1108.4666 1126.5315 1170.8671 1200.5200 1225.4605 1238.4658 1248.4571 1270.9500 1275.3531 1308.3197 1315.7063 1348.2815 1358.7119 1365.5327 1401.4572 1418.8753 1435.6631 1458.2184 1462.9202 1471.4353 1480.5711 1482.7597 1486.7315 1550.3897 1592.9555 1613.3685 2982.5977 2991.6587 3015.8979 3049.4557 3081.0810 3086.6594 3107.0332 3137.8189 3138.7945 3162.2361 3166.7766 3225.2094 3227.3243 3257.1042 4.4147 4.2999 5.6218 4.7113 3.4875 6.1651 4.3226 2.1550 5.4333 7.1936 1.1611 5.5563 4.4008 4.6582 2.5493 5.1491 2.8852 7.3482 3.4135 7.2308 2.6611 3.1577 6.1319 5.2265 3.3635 5.9019 1.3081 3.7832 5.1698 1.4378 1.1608 5.1422 1.3456 1.4348 1.3266 6.3121 1.6831 2.0032 3.9327 1.8778 1.3909 3.1594 3.2154 1.2081 1.7554 2.3200 3.4783 1.7939 1.3854 1.4527 1.2069 1.5716 2.3331 1.2252 1.8638 1.2766 1.3469 1.6268 3.9933 4.0873 3.2390 1.2005 4.2005 1.7098 1.1435 1.7292 1.0384 2.9398 1.0490 2.3832 6.6268 7.0831 7.5062 1.0625 1.0356 1.0565 1.0975 1.1050 1.0990 1.1052 1.0881 1.0884 1.0956 1.0954 1.0962 1.0928 1.1094 0.0007 0.0012 0.0030 0.0085 0.0090 0.0264 0.0263 0.0145 0.0806 0.1911 0.0380 0.1970 0.2051 0.2363 0.1611 0.3753 0.2757 0.7360 0.4238 1.1477 0.5007 0.7011 1.3958 1.2561 0.8407 1.5487 0.4017 1.1707 1.6886 0.4933 0.4335 1.9562 0.5326 0.5997 0.5651 2.8721 0.8785 1.1037 2.1823 1.0963 0.8175 1.8780 1.9509 0.7627 1.1569 1.5631 2.3700 1.2987 1.0359 1.1734 1.0249 1.3905 2.1084 1.1251 1.7738 1.2234 1.3583 1.6592 4.2770 4.4457 3.5585 1.3893 4.9824 2.0764 1.4327 2.1804 1.3246 3.7969 1.3588 3.1036 9.3850 10.5896 11.5116 5.5687 5.4611 5.6617 6.0132 6.1803 6.1689 6.2862 6.3119 6.3176 6.4550 6.4721 6.7182 6.7062 6.9341 1.2690 3.2571 0.0421 0.4171 4.4165 1.9897 0.2320 0.9657 3.6759 0.3052 0.0942 0.0419 0.8018 4.0154 0.8064 5.4835 0.0176 3.2033 9.2209 28.6142 15.0602 8.3712 0.7056 6.0631 12.0996 13.4542 18.1272 1.3430 25.2197 71.6114 30.1067 4.6156 19.0227 3.9832 25.8853 13.6807 1.5823 18.1897 53.7900 21.3256 0.7397 10.9514 49.0346 0.2923 30.0385 0.6363 138.0173 14.8756 15.3699 3.9870 111.3259 41.3518 198.8229 0.3753 12.0205 31.2126 3.7898 24.3917 3.6033 21.8831 3.0798 19.6520 22.8699 28.0801 33.4358 26.8671 16.5144 16.9941 9.6567 7.9323 103.4909 374.7253 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