Gaussian 09 GINC-KIMIK2033 CBGUSER 000178797 EM64L-G09RevD.01 13-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 230.22089999999992 0 1 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23137.inp" -scrdir="/scratch/" chk=000178797.chk nprocshared=4 mem=7GB #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 000178797 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 32 16 14 12 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 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 16 17 17 17 11 12 12 7 12 26 5 6 18 19 7 20 21 8 22 23 24 25 9 10 13 27 14 28 16 17 29 15 30 15 31 38 32 33 34 35 36 37 1.8059 1.7612 1.2241 1.4368 1.3814 1.0155 1.5315 1.5307 1.097 1.0973 1.5252 1.0971 1.0966 1.5073 1.0978 1.0977 1.0955 1.095 1.3871 1.3871 1.3948 1.0864 1.3948 1.0862 1.524 1.524 1.0957 1.3949 1.0861 1.3948 1.086 1.0861 1.0963 1.0962 1.0948 1.0961 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 7 7 12 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 6 6 9 8 8 13 8 8 14 1 1 1 16 16 17 1 1 2 9 9 15 10 10 15 13 13 14 11 11 11 32 32 33 11 11 11 35 35 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 26 26 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 10 10 13 27 27 14 28 28 16 17 29 17 29 29 2 3 3 15 30 30 15 31 31 14 38 38 32 33 34 33 34 34 35 36 37 36 37 37 100.5448 123.8471 118.2258 117.9267 111.1545 110.0244 109.5395 109.2781 109.9925 106.7519 112.6182 109.2796 109.4387 109.4295 108.8443 107.0758 111.7125 110.0958 110.0922 109.4316 109.5986 105.7332 112.4202 108.9366 107.4051 109.5364 110.4711 107.9461 119.4433 119.4326 121.124 119.4325 121.1121 119.4552 119.4414 121.1117 119.4468 109.7116 109.7133 108.483 111.4066 109.0406 108.4248 123.11 110.257 126.633 120.0007 120.002 119.9972 119.9994 120.0084 119.9922 120.0019 119.9932 120.0049 110.0707 112.0226 112.4219 107.1709 106.4584 108.4103 111.8723 111.4042 110.361 108.3301 107.4304 107.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 11 11 12 12 12 26 26 26 7 7 26 26 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 6 6 10 10 6 6 9 9 8 8 27 27 8 8 28 28 1 1 1 17 17 17 29 29 29 1 1 1 16 16 16 29 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 12 12 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 17 29 2 3 5 24 25 5 24 25 1 2 1 2 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 24 25 3 24 25 3 24 25 9 10 9 10 9 10 13 27 13 27 14 28 14 28 15 30 15 30 15 31 15 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 13 38 13 38 58.6494 -178.6523 -60.3731 60.0411 -120.0071 -89.9992 31.6019 148.2772 89.747 -148.652 -31.9766 -179.9581 -0.0084 0.2951 -179.7552 179.4422 57.6048 -59.3531 58.2563 -63.5811 179.461 -58.7997 179.363 62.4051 -178.6615 -56.8593 59.3262 -57.0391 64.7631 -179.0513 59.8447 -178.3531 -62.1676 -60.9515 177.79 59.0101 60.8009 -60.4576 -179.2375 177.5054 56.2469 -62.533 89.9984 -89.9766 -32.1859 147.8391 -147.706 32.319 -179.9855 -0.1465 -0.0109 179.8281 179.9832 0.1079 0.0086 -179.8667 0.0085 179.9498 -179.8332 0.1081 -0.0038 -179.9665 179.8735 -0.0892 176.7667 57.634 -64.7395 55.0772 -64.0555 173.571 -64.5546 176.3126 53.9391 -61.9431 59.4794 178.5007 59.7454 -178.8321 -59.8108 179.7417 -58.8358 60.1855 -0.0039 179.9711 -179.9452 0.0298 0.0015 -179.9735 179.9642 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9659 LenP2D= 30252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00296 0.00346 0.00366 0.00429 0.00455 0.00460 0.00723 0.01247 0.01513 0.01631 0.01962 0.02156 0.02157 0.02158 0.02160 0.02179 0.02211 0.02214 0.02238 0.03489 0.03578 0.03935 0.04136 0.04335 0.04832 0.04833 0.05190 0.05476 0.05480 0.05503 0.05571 0.05672 0.05751 0.05778 0.07725 0.08289 0.08511 0.09273 0.09788 0.12166 0.12321 0.12846 0.13048 0.14767 0.15871 0.15963 0.15999 0.16000 0.16000 0.16002 0.16019 0.16024 0.16026 0.16198 0.16289 0.16646 0.18736 0.20428 0.21337 0.21968 0.21983 0.22001 0.22010 0.22148 0.22281 0.23377 0.24870 0.25338 0.25559 0.26539 0.28472 0.29309 0.29419 0.30150 0.30595 0.31447 0.32844 0.33932 0.33946 0.33977 0.34014 0.34037 0.34062 0.34116 0.34126 0.34135 0.34168 0.34200 0.34223 0.34393 0.34519 0.35043 0.35238 0.35260 0.35271 0.35277 0.35499 0.39970 0.42341 0.42936 0.45119 0.46476 0.46750 0.47640 0.48253 0.50268 0.88420 RFO step: Lambda=-1.20648357D-08. 1 2 0.00074481 0.00000027 0.00000017 0.00000001 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 R33 R34 R35 R36 R37 R38 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.62652 3.55666 2.37992 2.79339 2.60088 1.92990 2.91703 2.93758 2.09408 2.09680 2.92243 2.09197 2.09677 2.87582 2.09352 2.09366 2.08648 2.09113 2.68224 2.68170 2.67054 2.07404 2.67109 2.07416 2.90409 2.90554 2.08672 2.67288 2.07140 2.67253 2.07144 2.07083 2.09345 2.08793 2.08426 2.08912 2.08534 2.09105 1.71046 2.12212 2.08597 2.07426 1.96282 1.91840 1.91813 1.89784 1.90161 1.86215 1.98557 1.92231 1.91144 1.89560 1.88273 1.86174 1.96394 1.89232 1.89557 1.92270 1.92178 1.86451 1.98282 1.87394 1.87948 1.91195 1.92526 1.88740 2.10791 2.10985 2.06486 2.11134 2.08229 2.08953 2.11150 2.08232 2.08934 1.92513 1.88064 1.80264 1.98375 1.91847 1.94424 2.15435 1.95156 2.17712 2.09671 2.09256 2.09391 2.09650 2.09287 2.09380 2.08546 2.09876 2.09896 1.91466 1.94059 1.93493 1.88862 1.88549 1.89809 1.94585 1.94580 1.90829 1.89138 1.87976 1.89080 1.48712 -2.62152 -0.56237 0.09618 -3.06317 -1.50556 0.61123 2.64002 1.59168 -2.57471 -0.54593 -3.11989 0.00367 0.06576 -3.09386 -3.12616 1.02421 -1.01802 1.03993 -1.09287 -3.13511 -1.00445 -3.13726 1.10369 -3.13705 -1.00594 1.01392 -1.00826 1.12285 -3.14048 1.01504 -3.13703 -1.11717 -1.11481 3.07298 0.99732 1.03268 -1.06272 -3.13838 3.04422 0.94882 -1.12683 1.52390 -1.58100 -0.58992 2.58836 -2.64195 0.53633 -3.10417 0.04393 0.00166 -3.13342 3.10386 -0.04503 -0.00193 3.13236 0.00002 -3.13638 3.13507 -0.00132 0.00052 3.13627 -3.13375 0.00200 -3.12513 1.06965 -1.04416 1.04388 -1.04453 3.12485 -1.14864 3.04614 0.93233 -1.09575 1.02063 3.11087 1.04314 -3.12367 -1.03343 -3.06129 -0.94491 1.14534 -0.00146 -3.13766 3.13493 -0.00128 0.00120 3.13740 -3.13455 0.00165 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00006 -0.00004 -0.00004 -0.00014 -0.00012 -0.00013 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 3.62643 3.55700 2.37982 2.79337 2.60085 1.92989 2.91703 2.93757 2.09409 2.09679 2.92244 2.09198 2.09676 2.87584 2.09352 2.09366 2.08649 2.09113 2.68223 2.68169 2.67054 2.07404 2.67109 2.07416 2.90412 2.90553 2.08672 2.67287 2.07139 2.67252 2.07144 2.07084 2.09345 2.08793 2.08426 2.08912 2.08534 2.09105 1.71043 2.12215 2.08600 2.07421 1.96280 1.91841 1.91814 1.89783 1.90162 1.86216 1.98559 1.92228 1.91144 1.89558 1.88279 1.86172 1.96392 1.89232 1.89559 1.92268 1.92179 1.86451 1.98277 1.87399 1.87949 1.91195 1.92531 1.88735 2.10786 2.10988 2.06488 2.11134 2.08229 2.08954 2.11148 2.08235 2.08934 1.92511 1.88072 1.80268 1.98372 1.91845 1.94420 2.15434 1.95146 2.17723 2.09669 2.09256 2.09391 2.09651 2.09288 2.09378 2.08547 2.09876 2.09894 1.91468 1.94056 1.93493 1.88864 1.88549 1.89809 1.94586 1.94582 1.90828 1.89137 1.87975 1.89079 1.48751 -2.62112 -0.56195 0.09595 -3.06338 -1.50517 0.61163 2.64038 1.59216 -2.57422 -0.54547 -3.12013 0.00346 0.06543 -3.09417 -3.12697 1.02345 -1.01874 1.03916 -1.09361 -3.13580 -1.00526 -3.13803 1.10297 -3.13709 -1.00602 1.01386 -1.00832 1.12276 -3.14055 1.01500 -3.13711 -1.11723 -1.11511 3.07264 0.99702 1.03233 -1.06311 -3.13872 3.04386 0.94843 -1.12719 1.52400 -1.58089 -0.58981 2.58849 -2.64184 0.53646 -3.10414 0.04396 0.00167 -3.13341 3.10384 -0.04505 -0.00193 3.13237 0.00000 -3.13638 3.13506 -0.00132 0.00052 3.13627 -3.13375 0.00200 -3.12518 1.06959 -1.04420 1.04376 -1.04466 3.12473 -1.14867 3.04610 0.93230 -1.09582 1.02057 3.11081 1.04308 -3.12371 -1.03347 -3.06143 -0.94503 1.14521 -0.00145 -3.13766 3.13492 -0.00129 0.00120 3.13740 -3.13455 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.003183 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972373e-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 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 16 17 17 17 11 12 12 7 12 26 5 6 18 19 7 20 21 8 22 23 24 25 9 10 13 27 14 28 16 17 29 15 30 15 31 38 32 33 34 35 36 37 1.9191 1.8821 1.2594 1.4782 1.3763 1.0213 1.5436 1.5545 1.1081 1.1096 1.5465 1.107 1.1096 1.5218 1.1078 1.1079 1.1041 1.1066 1.4194 1.4191 1.4132 1.0975 1.4135 1.0976 1.5368 1.5375 1.1042 1.4144 1.0961 1.4142 1.0962 1.0958 1.1078 1.1049 1.1029 1.1055 1.1035 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 7 7 12 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 6 6 9 8 8 13 8 8 14 1 1 1 16 16 17 1 1 2 9 9 15 10 10 15 13 13 14 11 11 11 32 32 33 11 11 11 35 35 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 26 26 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 10 10 13 27 27 14 28 28 16 17 29 17 29 29 2 3 3 15 30 30 15 31 31 14 38 38 32 33 34 33 34 34 35 36 37 36 37 37 98.002 121.5884 119.5175 118.8464 112.4615 109.916 109.9007 108.7384 108.9545 106.6933 113.7649 110.1403 109.5176 108.6101 107.8727 106.67 112.5253 108.422 108.6081 110.1627 110.1101 106.8284 113.607 107.3687 107.6864 109.5466 110.3095 108.1403 120.7744 120.8854 118.3079 120.9708 119.3066 119.7215 120.98 119.3083 119.7104 110.302 107.7525 103.2837 113.6608 109.9205 111.3965 123.4354 111.8161 124.74 120.1324 119.8948 119.9722 120.1208 119.9127 119.9656 119.4879 120.2499 120.2614 109.7021 111.1874 110.8634 108.2102 108.0309 108.7527 111.4888 111.4861 109.3368 108.3679 107.7025 108.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 11 11 12 12 12 26 26 26 7 7 26 26 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 6 6 10 10 6 6 9 9 8 8 27 27 8 8 28 28 1 1 1 17 17 17 29 29 29 1 1 1 16 16 16 29 29 29 9 9 30 30 10 10 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 11 11 11 12 12 7 7 7 7 7 7 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 16 17 29 2 3 5 24 25 5 24 25 1 2 1 2 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 24 25 3 24 25 3 24 25 9 10 9 10 9 10 13 27 13 27 14 28 14 28 15 30 15 30 15 31 15 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 13 38 13 85.2055 -150.2019 -32.2211 5.5105 -175.5068 -86.2622 35.0212 151.2619 91.1967 -147.5199 -31.2792 -178.7565 0.2103 3.768 -177.2651 -179.116 58.6831 -58.3282 59.5838 -62.617 -179.6284 -57.5509 -179.7517 63.2369 -179.7395 -57.636 58.0934 -57.7689 64.3346 -179.936 58.1578 -179.7387 -64.0093 -63.8737 176.0687 57.1424 59.1679 -60.8896 -179.816 174.4211 54.3635 -64.5628 87.3132 -90.5848 -33.8001 148.3019 -151.3729 30.7292 -177.8557 2.5171 0.0954 -179.5318 177.8379 -2.58 -0.1107 179.4713 0.0009 -179.7011 179.6266 -0.0754 0.0299 179.6952 -179.5505 0.1149 -179.0567 61.2864 -59.826 59.8098 -59.8471 179.0405 -65.8123 174.5308 53.4184 -62.7821 58.4775 178.2397 59.7673 -178.9731 -59.2109 -175.3987 -54.1391 65.623 -0.0837 -179.7749 179.618 -0.0731 0.0685 179.7596 -179.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6.374066 6.591822 7.436669 2.868929 0.000000 8.163452 8.435377 7.068734 4.624153 6.073258 3.860245 7.095316 2.464987 1.413188 2.819809 9.345416 7.782340 0.000000 9.232841 9.143687 7.502529 4.646868 6.093785 3.861305 7.119478 2.465104 2.820005 1.413478 10.614851 8.511726 2.443351 0.000000 9.146409 9.354209 7.789855 5.148072 6.650022 4.374956 7.651891 2.853650 2.450416 2.450365 10.462579 8.669295 1.414425 1.414240 0.000000 2.844478 3.485645 4.738992 6.570872 6.105383 7.292869 5.844643 8.087758 7.738033 9.413007 1.536776 3.531194 8.782244 10.292365 10.013082 0.000000 2.801109 4.365571 5.342531 7.962822 7.421416 9.020791 6.638418 9.798007 9.536135 10.990808 1.537544 4.168509 10.497274 11.837734 11.614684 2.573373 0.000000 4.584723 4.391656 2.809614 1.108142 2.185437 2.179728 2.840622 2.778712 3.141562 3.804811 5.939581 3.690916 4.318701 4.824051 5.040628 5.869021 7.234149 0.000000 5.834342 5.291054 3.475988 1.109578 2.186315 2.183608 2.825198 2.785729 3.775381 3.192632 7.296465 4.675365 4.802794 4.358510 5.048603 7.420843 8.573936 1.779192 0.000000 4.736667 3.017617 2.772615 2.187476 1.107024 2.817045 2.170208 4.231945 4.847806 5.292698 5.473064 3.113309 6.235536 6.588491 6.994361 5.384410 6.967508 2.543638 3.104651 0.000000 5.962302 4.229855 3.455766 2.181366 1.109563 2.805544 2.162404 4.223212 5.268409 4.858364 6.929230 4.243346 6.568150 6.243422 6.988030 7.047593 8.358340 3.100115 2.540258 1.778015 0.000000 6.359050 5.344613 4.682403 2.175370 2.785014 1.107846 4.237897 2.169217 2.716141 3.412917 7.183651 5.194240 4.106092 4.598324 4.879199 6.692127 8.643472 2.522059 3.089055 2.570298 3.114040 0.000000 7.316526 6.111862 5.116070 2.177858 2.791609 1.107916 4.234383 2.168599 3.421762 2.703798 8.345847 5.940432 4.604334 4.097955 4.878473 8.091666 9.797650 3.087597 2.526623 3.131902 2.563764 1.779179 0.000000 4.419690 2.569669 2.092505 3.528822 2.180197 4.751901 1.104118 6.054282 6.809577 6.810734 5.339715 2.618389 8.086549 8.087683 8.660669 5.922790 6.609072 3.855613 3.811853 2.504062 2.451296 4.896295 4.869597 0.000000 4.759180 3.865819 2.098450 2.828044 2.191824 4.271879 1.106580 5.281418 6.116700 5.790452 6.173439 3.328882 7.229884 6.955404 7.604360 6.773032 7.339929 3.170598 2.612702 3.093738 2.531524 4.785857 4.442463 1.790082 0.000000 2.707605 3.226723 1.021258 3.228843 3.100635 4.708259 2.171540 5.425833 5.713880 6.248421 4.445458 2.072082 6.724121 7.185069 7.400752 5.061562 5.482277 2.695781 3.387259 3.487284 4.053817 4.960703 5.372915 2.969981 2.381348 0.000000 6.527267 6.547827 5.579132 3.446477 4.617284 2.758056 5.700230 2.178134 1.097534 3.432623 7.475194 6.045864 2.177068 3.917517 3.442629 6.805454 8.728799 3.000076 4.094282 4.483821 5.267560 2.516721 3.748668 6.584214 6.126967 5.445222 0.000000 8.698652 8.062164 6.508734 3.500520 4.665108 2.760168 5.753877 2.177951 3.432738 1.097599 10.045021 7.594278 3.917380 2.177263 3.442561 9.873881 11.375131 4.148756 3.087929 5.305122 4.511566 3.733767 2.493742 6.586936 5.534324 6.407073 4.340905 0.000000 2.424051 2.377819 4.036662 6.603064 5.760747 7.621381 5.049085 8.647601 8.627181 9.847866 1.104245 2.677281 9.785143 10.879460 10.855131 2.176559 2.195950 6.103834 7.296850 5.208374 6.574723 7.203515 8.244914 4.813774 5.907132 4.553839 7.856319 10.094728 0.000000 8.344284 8.851650 7.589541 5.424775 6.826034 4.734091 7.788701 3.454399 2.177780 3.915922 9.435381 8.177263 1.096136 3.438140 2.179726 8.768995 10.503278 4.954989 5.688606 6.881095 7.415419 4.809667 5.554905 8.777099 7.990041 7.204257 2.503654 5.013485 9.975157 0.000000 10.135216 10.025121 8.297470 5.459331 6.858621 4.735674 7.827997 3.454584 3.916143 2.178255 11.580222 9.381427 3.438148 1.096161 2.179510 11.319716 12.789798 5.724706 5.012191 7.443262 6.898519 5.545660 4.797766 8.779119 7.544405 7.956725 5.013648 2.504102 11.820839 4.346201 0.000000 3.836323 4.145590 5.705140 7.511116 6.950190 8.147838 6.723658 8.987874 8.625138 10.340651 2.176423 4.428981 9.678826 11.238495 10.943174 1.107808 2.825079 6.867444 8.401596 6.143634 7.824749 7.463435 8.899629 6.679296 7.692396 6.103596 7.651739 10.794072 2.550744 9.630293 12.279108 0.000000 3.047840 4.303925 5.122724 6.745693 6.526161 7.417022 6.329620 8.017972 7.493467 9.340292 2.193128 4.084472 8.404805 10.090227 9.672988 1.104887 2.847045 5.910838 7.568327 5.867654 7.537194 6.836834 8.314884 6.573780 7.188708 5.246864 6.537255 9.905634 3.100861 8.271996 11.130004 1.792492 0.000000 3.028732 2.960605 4.270357 5.748593 5.250813 6.360180 5.196229 7.229410 6.950429 8.576705 2.187569 3.144520 8.078192 9.517215 9.300309 1.102941 3.526077 5.134131 6.673515 4.438452 6.156706 5.698011 7.120387 5.290401 6.193543 4.711915 6.017477 9.010864 2.486248 8.139671 10.549677 1.788886 1.794656 0.000000 3.011279 5.074916 5.712302 8.163055 7.822324 9.188668 7.102264 9.808722 9.410585 10.992989 2.198071 4.672696 10.253720 11.726478 11.389255 2.851514 1.105512 7.322860 8.749757 7.405691 8.826270 8.829591 10.049304 7.226869 7.750907 5.674812 8.596638 11.464153 3.118391 10.163253 12.683787 3.201917 2.680116 3.862722 0.000000 2.969422 4.535257 5.353809 8.215273 7.609019 9.401965 6.628573 10.211754 10.054894 11.327765 2.196521 4.277575 11.020352 12.195797 12.057316 3.531532 1.103514 7.537425 8.715800 7.278953 8.503237 9.129181 10.129890 6.535162 7.216369 5.461843 9.326235 11.639371 2.524202 11.092139 13.098957 3.829461 3.861574 4.366013 1.791300 0.000000 3.800125 4.919797 6.222483 8.772036 8.147782 9.746750 7.434771 10.574305 10.290272 11.814969 2.171443 4.958892 11.278175 12.688219 12.444707 2.814377 1.106535 8.081011 9.450145 7.589741 9.041478 9.277768 10.497303 7.305097 8.203937 6.460670 9.425664 12.202102 2.565616 11.252192 13.664847 2.613334 3.187366 3.816461 1.786202 1.791753 0.000000 9.992053 10.361877 8.752874 6.205303 7.720605 5.470767 8.672725 3.949483 3.444459 3.444563 11.328257 9.631730 2.182461 2.182417 1.095838 10.862450 12.417947 6.045036 6.053080 8.072488 8.066705 5.955298 5.954637 9.699741 8.583451 8.298098 4.348365 4.348479 11.778070 2.514086 2.513997 11.792544 10.447944 10.197215 12.122274 12.866023 13.257772 0.000000 0.7400252 0.1337125 0.1215158 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9179 LenP2D= 28353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.70916792529 -1072.63684911488 0.072318810409 -1072.96067862101 -0.323829506133 -1072.76768483217 0.192993788837 -1073.09929961783 -0.331614785655 -1073.13467658370 -0.035376965871 -1073.13553522057 -0.000858636869 -1073.13575093621 -0.000215715644 -1073.13578475573 -0.000033819518 -1073.13578987541 -0.000005119678 -1073.13564225126 0.000147624149 -1073.13564254922 -0.000000297961 -1073.13564251993 0.000000029293 -1073.13564260502 -0.000000085095 -1073.13564262083 -0.000000015812 -1073.13564262142 -0.000000000586 -1073.13564262146 -0.000000000045 -1073.13564262146 0.000000000002 -1073.13564262 18 1.069787616946e+03 -5.081837071568e+03 1.656206864194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21037355e+00 2.26057184e-01 3.47282436e-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 32 33 34 35 36 37 38 16 8 7 6 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 1 1 1 1 1 1 1 0.023578136 0.021890515 0.058291402 0.016040887 -0.024548835 -0.044454907 0.010981474 0.006779563 0.004639725 0.003857784 -0.004452523 -0.004941855 -0.003882842 0.002250740 0.000976089 -0.004346446 0.001579338 -0.001314447 -0.000343136 -0.014950139 -0.004371672 0.020273456 -0.019665764 -0.015645623 0.001211912 0.015477196 -0.000402484 -0.011868402 -0.005422221 0.008153196 -0.005533170 0.017898315 -0.027158591 -0.031457213 -0.010611442 0.020454973 0.001669723 0.012991245 -0.000753996 -0.009827548 -0.005375046 0.006866933 -0.009769245 0.008420454 0.005013748 -0.006285131 0.003741197 -0.007020859 0.004454463 0.002720551 0.004408343 0.002362261 0.006248577 0.001546579 -0.004362508 -0.002690959 0.005995511 0.003691782 0.001562341 -0.005467336 -0.002690852 -0.006657970 -0.002664564 0.005395734 0.002486475 -0.004098334 -0.001058145 -0.007049962 -0.000355277 0.004973381 -0.003679127 -0.001969288 -0.003786017 -0.006030411 0.004847266 -0.000461051 0.005816010 0.001869933 0.005971197 0.000691956 -0.004234109 0.000937089 -0.007169757 -0.000922200 0.003777660 -0.003891437 -0.003830213 0.000058543 0.006934216 -0.000695556 -0.005801403 -0.002352686 0.003203343 -0.000111916 0.005349620 -0.005469515 -0.002399075 0.000898419 0.006132818 -0.000934763 -0.006782850 -0.001214820 -0.003529525 0.000985246 0.005176008 0.005403385 -0.000158866 0.002839590 -0.001227160 0.002705200 -0.005709421 -0.004963317 0.004062822 0.002279608 0.058291402 0.010944463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.16286136475 -1073.16290268542 -0.000041320674 -1073.16290271715 -0.000000031726 -1073.16290279662 -0.000000079469 -1073.16290283583 -0.000000039208 -1073.16290284434 -0.000000008508 -1073.16290284437 -0.000000000032 -1073.16290284439 -0.000000000019 -1073.16290284 8 1.068491633144e+03 -4.958345737738e+03 1.595466095199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22732 0.97808 1.00793 1.07266 0.86602 1.80202 1.79445 1.79869 0.21076 0.21167 0.21139 0.73971 0.64533 0.69556 0.72248 0.52401 0.66605 1.13253 0.85918 0.97409 0.85617 1.14311 1.18775 1.04589 0.38509 0.38241 0.26642 1.15915 0.83120 0.82424 0.69065 1.06644 1.00443 1.04075 0.28935 0.17610 0.24679 1.17432 0.81423 0.72616 0.61214 0.85575 0.91418 0.87870 0.06311 0.19807 0.14421 1.17430 0.81423 0.72580 0.61306 0.85926 0.91285 0.88617 0.04700 0.17774 0.13882 1.17426 0.81416 0.72102 0.69725 0.86721 0.91920 0.88727 0.08903 0.22634 0.16177 1.17433 0.81424 0.73224 0.64448 0.92014 0.78424 0.92259 0.14337 0.10224 0.17929 1.17443 0.81397 0.75741 0.39648 0.87171 0.91089 0.78759 -0.08390 -0.23070 0.09975 1.17440 0.81405 0.75175 0.55199 0.88826 0.91547 0.80674 0.18409 0.08407 0.24075 1.17440 0.81405 0.75173 0.55146 0.87884 0.93081 0.80050 0.08928 0.22034 0.20565 1.17446 0.81413 0.72252 0.70436 0.82639 0.92322 0.81329 0.11458 0.13618 0.09176 1.17460 0.81430 0.78851 0.37351 0.80181 0.84419 0.82597 0.14848 0.15300 0.09621 1.17442 0.81415 0.75569 0.51994 0.87417 0.93622 0.79150 0.03394 0.15089 0.17748 1.17442 0.81415 0.75567 0.51891 0.88700 0.91832 0.79658 0.13502 0.00815 0.21951 1.17442 0.81418 0.75452 0.53330 0.89047 0.91270 0.79994 0.14689 0.00941 0.20820 1.17427 0.81434 0.72730 0.66413 0.91065 0.90900 0.88328 0.20681 0.19203 0.14739 1.17425 0.81435 0.72433 0.68826 0.88606 0.90433 0.91640 0.16333 0.17886 0.20728 0.51379 0.26599 0.51361 0.28425 0.51149 0.25483 0.51222 0.28721 0.51254 0.27810 0.51306 0.28350 0.51037 0.23476 0.51420 0.27292 0.49286 0.18697 0.51621 0.25070 0.51650 0.25317 0.50719 0.19529 0.51628 0.26015 0.51635 0.26072 0.50869 0.28310 0.50864 0.27430 0.50928 0.24235 0.50903 0.27246 0.50907 0.25434 0.50842 0.27598 0.51602 0.25682 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 32 33 34 35 36 37 38 S O N C 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 H H H H H H H 0.084808 -0.232648 -0.329096 -0.380873 -0.349221 -0.557519 -0.417172 0.502373 -0.411564 -0.417060 -0.320886 -0.020580 -0.228396 -0.227735 -0.244015 -0.629204 -0.657458 0.220228 0.202140 0.233681 0.200564 0.209351 0.203444 0.254868 0.212875 0.320177 0.233085 0.230333 0.297517 0.223567 0.222929 0.208204 0.217067 0.248371 0.218503 0.236582 0.215601 0.227161 0.00000 -4.71744040e-01 -1.18126189e-01 4.22867997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1991 -0.3002 1.0748 1.6380 -113.5206 -100.7145 -112.9646 6.3490 -2.7649 -5.1533 -4.4541 8.3521 -3.8980 6.3490 -2.7649 -5.1533 -40.6225 -51.5337 -20.9771 -16.7012 28.3889 22.2674 -10.4468 -18.0488 -8.6653 -11.4385 -9118.5164 -1874.9262 -554.1723 -674.6284 -220.6552 -827.7686 12.8052 85.3072 5.1684 -1742.8202 -1747.0641 -422.3130 -61.7290 4.6462 -277.0888 0 -1073.1629028 9.364E-9 1.21E-5 -3.3114977,6.2095828,-2.8980851,4.720347,-2.0556642,-3.8313477 C01 [X(C14H21N1O1S1)] -0.471744 -0.1181262 0.422868 @ 0.000018850 0.000048191 0.000002847 -0.000013479 0.000021104 0.000035977 -0.000000072 0.000000180 -0.000006635 -0.000002030 0.000000135 0.000001703 0.000001881 -0.000003230 0.000001425 0.000010018 0.000000034 -0.000002028 0.000000881 0.000011176 -0.000000787 -0.000009273 -0.000004507 0.000004968 0.000001720 -0.000001585 -0.000000956 0.000005456 -0.000002046 0.000000529 -0.000010423 -0.000007209 0.000039594 -0.000001693 -0.000067480 -0.000065967 -0.000001586 -0.000000412 0.000005608 0.000000786 -0.000003505 0.000002829 0.000001017 -0.000003605 0.000003348 0.000000478 0.000009148 -0.000009457 -0.000000351 0.000001418 -0.000012638 0.000000058 -0.000001744 0.000001071 0.000001125 -0.000002062 -0.000003787 -0.000001587 0.000003630 -0.000005544 0.000000657 0.000002311 -0.000003718 -0.000000385 0.000002345 0.000001722 -0.000001497 0.000000471 -0.000002881 0.000001361 -0.000004072 -0.000003519 0.000006197 -0.000002089 -0.000004010 0.000006929 -0.000000274 -0.000000210 -0.000001186 -0.000000538 0.000003893 0.000000755 -0.000002403 0.000000851 0.000000294 0.000000951 -0.000004577 -0.000000896 -0.000002983 0.000005804 0.000001213 -0.000004168 0.000002656 -0.000004056 0.000005506 0.000002165 -0.000004433 0.000001442 0.000001900 -0.000004794 0.000003568 0.000000378 0.000000035 0.000002335 0.000002233 0.000000533 0.000002291 -0.000000048 -0.000002376 0.000003086 -0.000000503 -0.000000128 -0.000005409 0.000005762 230.22089999999992 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178797 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29199.inp" -scrdir="/scratch/" chk=000178797-Freq.chk nprocshared=4 mem=7GB #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 000178797 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 32 16 14 12 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 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000572 0.000090 0.101770 0.028012 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.610776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.2250970239 220 504 220 68 68 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 38 38 38 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 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782170 0.000000 2.713286 2.335777 0.000000 5.325849 4.601992 3.124995 0.000000 4.952058 3.510866 2.531323 1.543627 0.000000 6.530062 5.649106 4.556057 1.554499 2.575426 0.000000 4.142564 2.877054 1.478197 2.588128 1.546485 3.969223 0.000000 7.271251 6.862243 5.526136 2.558307 3.931855 1.521819 5.146192 0.000000 7.168751 7.150545 5.917636 3.386854 4.755185 2.557534 5.868075 1.419379 0.000000 8.363326 7.971603 6.428192 3.417487 4.781048 2.558694 5.897032 1.419096 2.436967 0.000000 1.919070 2.970457 4.143087 6.602860 6.000523 7.601585 5.357379 8.467032 8.284517 9.690389 0.000000 1.882105 1.259398 1.376326 4.104563 3.333106 5.340113 2.492131 6.374066 6.591822 7.436668 2.868930 0.000000 8.163452 8.435376 7.068734 4.624153 6.073258 3.860245 7.095317 2.464987 1.413188 2.819808 9.345416 7.782340 0.000000 9.232842 9.143687 7.502529 4.646868 6.093785 3.861305 7.119478 2.465105 2.820005 1.413478 10.614852 8.511726 2.443350 0.000000 9.146410 9.354209 7.789855 5.148071 6.650023 4.374956 7.651892 2.853650 2.450416 2.450365 10.462580 8.669295 1.414425 1.414240 0.000000 2.844478 3.485645 4.738992 6.570872 6.105383 7.292868 5.844643 8.087758 7.738033 9.413007 1.536776 3.531195 8.782244 10.292365 10.013082 0.000000 2.801109 4.365572 5.342531 7.962823 7.421417 9.020791 6.638418 9.798007 9.536135 10.990808 1.537544 4.168510 10.497274 11.837735 11.614684 2.573374 0.000000 4.584723 4.391656 2.809613 1.108141 2.185437 2.179728 2.840622 2.778712 3.141563 3.804811 5.939581 3.690916 4.318702 4.824052 5.040628 5.869021 7.234149 0.000000 5.834342 5.291054 3.475988 1.109577 2.186315 2.183607 2.825199 2.785728 3.775380 3.192632 7.296465 4.675365 4.802793 4.358510 5.048603 7.420843 8.573937 1.779191 0.000000 4.736668 3.017617 2.772615 2.187477 1.107025 2.817045 2.170209 4.231944 4.847805 5.292697 5.473064 3.113310 6.235535 6.588491 6.994361 5.384410 6.967509 2.543638 3.104651 0.000000 5.962303 4.229855 3.455765 2.181367 1.109563 2.805544 2.162404 4.223212 5.268409 4.858364 6.929230 4.243346 6.568149 6.243422 6.988030 7.047593 8.358340 3.100115 2.540258 1.778016 0.000000 6.359050 5.344612 4.682403 2.175369 2.785014 1.107846 4.237897 2.169217 2.716141 3.412917 7.183651 5.194239 4.106092 4.598324 4.879199 6.692127 8.643473 2.522060 3.089054 2.570297 3.114039 0.000000 7.316526 6.111862 5.116069 2.177858 2.791609 1.107917 4.234384 2.168599 3.421763 2.703798 8.345848 5.940432 4.604334 4.097955 4.878473 8.091666 9.797651 3.087597 2.526623 3.131902 2.563764 1.779179 0.000000 4.419691 2.569669 2.092505 3.528823 2.180197 4.751901 1.104118 6.054281 6.809577 6.810734 5.339716 2.618389 8.086549 8.087684 8.660669 5.922791 6.609073 3.855613 3.811853 2.504063 2.451295 4.896295 4.869596 0.000000 4.759180 3.865818 2.098449 2.828044 2.191824 4.271879 1.106580 5.281418 6.116701 5.790452 6.173439 3.328882 7.229884 6.955404 7.604360 6.773032 7.339929 3.170597 2.612703 3.093738 2.531524 4.785856 4.442463 1.790082 0.000000 2.707605 3.226723 1.021258 3.228843 3.100635 4.708258 2.171540 5.425833 5.713880 6.248421 4.445458 2.072082 6.724121 7.185069 7.400752 5.061562 5.482277 2.695780 3.387260 3.487285 4.053817 4.960702 5.372915 2.969982 2.381348 0.000000 6.527268 6.547827 5.579132 3.446477 4.617284 2.758055 5.700231 2.178134 1.097534 3.432622 7.475194 6.045864 2.177069 3.917517 3.442629 6.805454 8.728799 3.000077 4.094282 4.483821 5.267560 2.516721 3.748668 6.584214 6.126966 5.445222 0.000000 8.698652 8.062164 6.508733 3.500520 4.665108 2.760168 5.753878 2.177951 3.432738 1.097599 10.045021 7.594278 3.917380 2.177263 3.442561 9.873880 11.375131 4.148755 3.087928 5.305122 4.511566 3.733767 2.493742 6.586936 5.534324 6.407072 4.340904 0.000000 2.424051 2.377819 4.036663 6.603065 5.760747 7.621381 5.049085 8.647601 8.627181 9.847866 1.104244 2.677282 9.785143 10.879460 10.855131 2.176559 2.195950 6.103835 7.296851 5.208375 6.574723 7.203515 8.244914 4.813774 5.907133 4.553839 7.856319 10.094728 0.000000 8.344284 8.851650 7.589540 5.424774 6.826033 4.734090 7.788701 3.454399 2.177780 3.915922 9.435381 8.177262 1.096136 3.438140 2.179726 8.768995 10.503278 4.954989 5.688605 6.881095 7.415419 4.809667 5.554905 8.777099 7.990041 7.204257 2.503654 5.013485 9.975157 0.000000 10.135216 10.025120 8.297470 5.459331 6.858621 4.735674 7.827998 3.454585 3.916143 2.178255 11.580222 9.381427 3.438147 1.096160 2.179510 11.319716 12.789798 5.724706 5.012191 7.443262 6.898519 5.545660 4.797766 8.779119 7.544405 7.956725 5.013648 2.504102 11.820840 4.346201 0.000000 3.836323 4.145590 5.705140 7.511116 6.950190 8.147838 6.723658 8.987874 8.625138 10.340651 2.176423 4.428981 9.678827 11.238495 10.943174 1.107808 2.825079 6.867444 8.401596 6.143634 7.824749 7.463435 8.899630 6.679296 7.692396 6.103596 7.651740 10.794071 2.550743 9.630293 12.279108 0.000000 3.047840 4.303924 5.122724 6.745692 6.526161 7.417022 6.329620 8.017971 7.493467 9.340291 2.193128 4.084472 8.404805 10.090227 9.672988 1.104887 2.847045 5.910838 7.568327 5.867653 7.537193 6.836834 8.314884 6.573780 7.188707 5.246864 6.537255 9.905633 3.100860 8.271995 11.130003 1.792492 0.000000 3.028732 2.960604 4.270356 5.748592 5.250812 6.360180 5.196228 7.229409 6.950429 8.576704 2.187569 3.144520 8.078191 9.517215 9.300309 1.102941 3.526078 5.134131 6.673514 4.438451 6.156705 5.698011 7.120387 5.290401 6.193543 4.711914 6.017477 9.010863 2.486248 8.139670 10.549676 1.788886 1.794656 0.000000 3.011279 5.074916 5.712302 8.163056 7.822324 9.188668 7.102263 9.808722 9.410586 10.992989 2.198071 4.672696 10.253721 11.726479 11.389255 2.851515 1.105511 7.322860 8.749757 7.405691 8.826270 8.829591 10.049305 7.226869 7.750907 5.674812 8.596639 11.464153 3.118391 10.163253 12.683787 3.201917 2.680117 3.862723 0.000000 2.969421 4.535257 5.353809 8.215273 7.609019 9.401964 6.628572 10.211753 10.054894 11.327765 2.196521 4.277576 11.020352 12.195797 12.057316 3.531532 1.103514 7.537425 8.715800 7.278953 8.503236 9.129181 10.129890 6.535162 7.216369 5.461842 9.326235 11.639370 2.524202 11.092138 13.098957 3.829461 3.861574 4.366013 1.791299 0.000000 3.800124 4.919797 6.222484 8.772036 8.147782 9.746750 7.434771 10.574305 10.290271 11.814968 2.171443 4.958893 11.278175 12.688219 12.444707 2.814377 1.106535 8.081011 9.450145 7.589742 9.041478 9.277767 10.497303 7.305097 8.203937 6.460670 9.425664 12.202101 2.565616 11.252192 13.664847 2.613333 3.187366 3.816461 1.786202 1.791753 0.000000 9.992053 10.361878 8.752874 6.205302 7.720605 5.470767 8.672725 3.949484 3.444460 3.444563 11.328258 9.631730 2.182461 2.182417 1.095838 10.862450 12.417947 6.045037 6.053079 8.072488 8.066705 5.955298 5.954637 9.699741 8.583451 8.298099 4.348365 4.348479 11.778071 2.514087 2.513996 11.792544 10.447944 10.197215 12.122275 12.866023 13.257772 0.000000 C14H21NOS 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 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,15,13,14,4,5,9,10,6,7,11,8,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,16.1/rA:38SO1NCCCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s8;s1;s1s2s3;s9;s10;s13s14;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7400252 0.1337125 0.1215158 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= 11026 NPrTT= 54375 LenC2= 9179 LenP2D= 28353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.74586306075 -1072.46959167261 0.276271388137 -1072.95195340449 -0.482361731875 -1072.91434066098 0.037612743511 -1073.11312431967 -0.198783658693 -1073.15930583997 -0.046181520299 -1073.16232537726 -0.003019537288 -1073.16279131536 -0.000465938101 -1073.16283496701 -0.000043651648 -1073.16284018642 -0.000005219415 -1073.16286825694 -0.000028070514 -1073.16286839238 -0.000000135448 -1073.16286840233 -0.000000009941 -1073.16286861549 -0.000000213160 -1073.16286864243 -0.000000026943 -1073.16286864419 -0.000000001759 -1073.16286864422 -0.000000000036 -1073.16286864426 -0.000000000037 -1073.16286864 18 1.068491814064e+03 -4.958346477846e+03 1.595466698113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908238. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.79D+02 6.38D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.46D+01 2.21D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.37D-01 4.71D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.33D-05 6.38D-04. 59 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.69D-09 7.43D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.77D-13 5.59D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.27D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.605 -15.112 182.705 26.164 4.061 133.760 321.252 -30.219 337.221 74.438 27.006 257.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.500S 2017-09-13T04:11:05.000+02:00 -88.07790 -18.74777 -14.03422 -10.01693 -9.94065 -9.93285 -9.91288 -9.90495 -9.90472 -9.90354 -9.90251 -9.90205 -9.90018 -9.89883 -9.89874 -9.88968 -9.88405 -7.67943 -5.70226 -5.69765 -5.68937 -0.95894 -0.85306 -0.77591 -0.73767 -0.72826 -0.69522 -0.67134 -0.66031 -0.63510 -0.61863 -0.58816 -0.55249 -0.54350 -0.52599 -0.51545 -0.50889 -0.46058 -0.45611 -0.42685 -0.41500 -0.40877 -0.40155 -0.39404 -0.38973 -0.37963 -0.37654 -0.37016 -0.36908 -0.35757 -0.34889 -0.33998 -0.33780 -0.32889 -0.32542 -0.30966 -0.30530 -0.30230 -0.30167 -0.29784 -0.28695 -0.28541 -0.27297 -0.22602 -0.22372 -0.21718 -0.21504 -0.19970 -0.03610 -0.03438 -0.01861 -0.00731 0.02574 0.05858 0.08731 0.08788 0.09433 0.09730 0.11078 0.11564 0.12232 0.12324 0.12924 0.13313 0.13538 0.13950 0.14858 0.15084 0.15718 0.15802 0.16287 0.16582 0.17437 0.17754 0.18280 0.18716 0.19187 0.19279 0.20398 0.20771 0.21611 0.22023 0.23413 0.24153 0.24935 0.25883 0.26142 0.26654 0.27451 0.27910 0.28839 0.29216 0.29689 0.30121 0.30496 0.31899 0.32612 0.33014 0.33122 0.33763 0.34739 0.35102 0.35743 0.36625 0.36819 0.37279 0.37666 0.38477 0.40057 0.40586 0.40734 0.41618 0.42507 0.43283 0.43682 0.44312 0.45558 0.46457 0.47698 0.48235 0.49559 0.50328 0.51154 0.53332 0.54269 0.56187 0.57421 0.60280 0.61298 0.62892 0.63164 0.64253 0.65314 0.65983 0.66972 0.67898 0.72252 0.74851 0.75215 0.75963 0.76952 0.82003 0.84412 0.87921 0.88947 0.90038 0.91230 0.92043 0.92361 0.93508 0.94817 0.96412 0.97945 1.00181 1.02499 1.04072 1.05126 1.05149 1.06980 1.08456 1.10088 1.10739 1.11183 1.11400 1.12816 1.14243 1.14942 1.15807 1.20764 1.22444 1.23264 1.24891 1.27354 1.32403 1.33526 1.42683 1.43401 1.50072 1.69068 5.14311 5.16256 5.25222 7.44065 22.32487 22.37886 22.49364 22.50122 22.54560 22.55515 22.59986 22.62866 22.64128 22.64515 22.66978 22.67647 22.67945 22.77890 31.47313 41.54186 191.68941 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 32 33 34 35 36 37 38 S O N C 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 H H H H H H H 0.084815 -0.232641 -0.329039 -0.380816 -0.349257 -0.557477 -0.417459 0.502283 -0.411518 -0.417074 -0.320914 -0.020476 -0.228399 -0.227685 -0.244012 -0.629295 -0.657353 0.220200 0.202164 0.233719 0.200567 0.209335 0.203450 0.254933 0.212955 0.320168 0.233053 0.230354 0.297525 0.223567 0.222903 0.208224 0.217074 0.248391 0.218461 0.236548 0.215563 0.227165 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 C C C C C C C C C C C C C C 0.084815 -0.232641 -0.008871 0.041549 0.085029 -0.144692 0.050428 0.502283 -0.178465 -0.186721 -0.023389 -0.020476 -0.004832 -0.004782 -0.016847 0.044394 0.013218 0.00000 -4.94590392e-01 1.67983876e-02 -4.12838936e-01 2.16604870e+02 -1.51115727e+01 1.82705164e+02 2.61635910e+01 4.06136945e+00 1.33760262e+02 -23.9162 -8.9733 -4.9822 -3.8499 -0.0013 -0.0013 -0.0010 10.1326 13.8139 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1169 1.6249 13.6800 24.7563 43.3197 49.4559 67.3705 102.1805 113.5360 145.7093 188.9600 210.5956 228.7486 250.2747 254.5816 287.1379 304.9128 330.8230 336.0286 384.4281 399.8047 403.8502 450.6480 473.0047 511.8049 541.6032 577.5857 585.2834 617.7742 629.1140 705.7686 738.6818 751.2409 762.0847 803.9952 825.1144 854.3152 885.1372 896.4343 920.2286 923.5661 924.8256 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