Gaussian 09 GINC-KIMIK2076 CBGUSER 000023789 EM64L-G09RevD.01 27-Apr-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:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5206.inp" -scrdir="/scratch/" chk=000023789.chk nprocshared=4 mem=3GB #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 000023789 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 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 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 9 10 12 36 4 7 8 5 18 19 6 10 9 11 12 20 21 13 22 23 15 24 14 25 26 27 28 29 30 16 17 16 31 32 33 34 35 1.7244 1.7045 1.4215 0.9725 1.4437 1.4691 1.469 1.4843 1.0999 1.0934 1.4354 1.3745 1.3982 1.4159 1.5203 1.0982 1.0948 1.5193 1.0938 1.0972 1.4089 1.0814 1.3974 1.0877 1.0952 1.0912 1.0943 1.0955 1.0963 1.3876 1.4919 1.3961 1.0863 1.0874 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 4 4 7 3 3 3 5 5 18 4 4 6 5 5 9 3 3 3 12 12 20 3 3 3 13 13 22 1 1 6 1 1 5 6 6 14 2 2 2 7 7 26 8 8 8 28 28 29 11 11 16 9 9 16 14 14 15 14 14 14 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 36 7 8 8 5 18 19 18 19 19 6 10 10 9 11 11 12 20 21 20 21 21 13 22 23 22 23 23 6 15 15 5 24 24 14 25 25 7 26 27 26 27 27 28 29 30 29 30 30 16 17 17 16 31 31 15 32 32 33 34 35 34 35 35 92.4839 107.6383 111.1453 111.1503 109.7262 112.6038 110.8165 112.482 109.2516 106.1054 105.2076 124.0382 123.055 112.9068 111.2154 130.5774 118.2072 110.6813 111.8183 112.0452 110.1373 105.5408 106.3552 111.1867 110.6841 112.0971 104.8012 109.6283 108.1499 111.3613 127.1104 121.5283 112.0325 119.948 128.0178 120.4122 119.9927 119.595 108.7506 108.6145 105.1026 111.9868 113.458 108.6111 112.5984 111.981 109.3984 109.2701 106.1733 107.1123 120.32 119.735 119.945 118.8936 120.9639 120.1425 120.6387 120.552 118.8092 110.0657 111.3098 111.0325 108.6052 108.7674 106.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 36 36 36 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 18 18 19 19 4 4 10 10 4 4 6 6 5 5 11 11 5 5 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 6 6 6 6 25 25 11 11 17 17 11 11 11 16 16 16 9 9 31 31 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 9 9 10 10 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 16 16 16 16 6 15 5 24 7 26 27 5 18 19 5 18 19 12 20 21 12 20 21 13 22 23 13 22 23 6 10 6 10 6 10 9 11 9 11 1 24 1 24 1 15 1 15 14 25 14 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 16 17 16 17 15 32 15 32 33 34 35 33 34 35 14 32 14 32 0.0135 -179.9965 -0.0105 -179.5812 -62.2499 59.8596 175.9445 -177.4832 59.8071 -57.6484 59.9918 -62.7178 179.8267 61.767 -61.429 179.2724 -174.8888 61.9152 -57.3834 179.9993 -63.9476 56.8927 56.658 172.7111 -66.4486 90.0091 -89.9913 -146.4074 33.5922 -33.4501 146.5495 -179.995 0.0139 0.0053 -179.9857 -179.9948 -0.4669 0.0048 179.5327 -0.0129 179.9964 179.9794 -0.0113 -179.9975 -0.1279 0.0119 179.8815 179.26 59.221 -64.1727 -56.5768 -176.6159 59.9905 57.8342 -62.2048 174.4015 -77.4357 46.1715 164.7616 162.9447 -73.4482 45.1419 47.0761 170.6832 -70.7267 -179.9865 -0.015 0.0026 179.9741 -0.004 179.9964 -179.874 0.1263 -0.0051 -179.8792 179.9946 0.1205 86.6649 -152.866 -33.8272 -93.3348 27.1344 146.1732 0.0057 179.8821 -179.966 -0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9404 LenP2D= 30156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.24D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00160 0.00276 0.00357 0.00412 0.00743 0.01131 0.01400 0.01590 0.01657 0.01855 0.01868 0.01941 0.02010 0.02048 0.02055 0.02185 0.02189 0.02213 0.02289 0.02968 0.04484 0.04577 0.05004 0.05166 0.05520 0.05594 0.05664 0.05731 0.05853 0.06734 0.07230 0.07303 0.09323 0.09627 0.10334 0.11690 0.12762 0.12877 0.13493 0.13803 0.15248 0.15809 0.15954 0.15996 0.16002 0.16009 0.16021 0.16058 0.16146 0.16211 0.16292 0.19184 0.19311 0.21731 0.21975 0.22739 0.22983 0.23535 0.23994 0.24285 0.24823 0.25140 0.25241 0.25495 0.27528 0.30491 0.31033 0.33079 0.33436 0.33710 0.33877 0.34063 0.34130 0.34179 0.34201 0.34221 0.34297 0.34333 0.34375 0.34421 0.34556 0.34691 0.34842 0.35112 0.35200 0.35222 0.35527 0.35891 0.36980 0.37441 0.39666 0.40067 0.40701 0.40901 0.43092 0.43842 0.45316 0.46178 0.47220 0.51083 0.53129 RFO step: Lambda=-6.24860249D-09. 1 2 0.00059569 0.00000036 0.00000035 0.00000004 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 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 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 3.43389 3.41233 2.78109 1.87184 2.81578 2.80448 2.81143 2.86436 2.11607 2.09340 2.76332 2.60701 2.70059 2.68877 2.91845 2.11000 2.09163 2.90956 2.08751 2.11592 2.66312 2.05949 2.66407 2.06884 2.09754 2.08390 2.08977 2.08589 2.08964 2.70009 2.87154 2.66237 2.06884 2.07304 2.09125 2.09071 2.08526 1.55612 1.90231 1.94289 1.97464 1.99273 1.98696 1.94626 1.87098 1.90177 1.89735 1.85512 2.17481 2.14482 1.96206 1.96899 2.24455 2.06964 1.95114 1.96100 1.89689 1.89595 1.89381 1.86187 1.96766 1.87111 1.94376 1.89605 1.91955 1.86137 1.94563 2.21083 2.12671 1.99196 2.06180 2.22940 2.10521 2.06809 2.10948 1.95391 1.94984 1.81671 1.90987 1.93886 1.89246 1.95991 1.91911 1.92410 1.88754 1.87524 1.89621 2.07837 2.11337 2.09143 2.06279 2.11610 2.10430 2.12359 2.07891 2.08068 1.94274 1.94409 1.94535 1.86839 1.87877 1.88097 -0.00271 3.13228 -0.00104 -3.13520 -1.12735 1.02167 3.06015 -2.90689 1.21581 -0.80795 1.10468 -1.05580 -3.07956 1.48844 -0.64857 -2.70487 -2.53261 1.61356 -0.44274 -2.76006 -0.67430 1.35570 1.27694 -2.92049 -0.89049 0.99029 -2.21444 -3.10852 -0.03006 -1.09375 1.98471 3.07767 -0.05971 -0.00658 3.13923 -3.08092 0.05237 0.00446 3.13776 0.00571 -3.12965 -3.13963 0.00819 3.12446 -0.04738 -0.01271 3.09864 -3.06089 1.05085 -1.03813 -0.88712 -3.05858 1.13563 1.13062 -1.04083 -3.12981 -1.09422 1.00831 3.09859 3.11770 -1.06295 1.02733 1.08647 -3.09418 -1.00391 -3.13380 0.00693 0.00056 3.14129 0.00848 -3.13758 -3.10214 0.03499 0.00059 3.13801 -3.13660 0.00082 2.06571 -2.13367 -0.03212 -1.08038 1.00343 3.10497 -0.00504 3.14073 3.13740 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00015 0.00014 0.00014 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00007 0.00008 0.00007 0.00000 -0.00008 0.00001 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00008 0.00007 0.00005 0.00003 -0.00004 -0.00007 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00008 -0.00012 -0.00010 -0.00010 0.00011 0.00010 0.00011 0.00013 0.00011 0.00013 0.00012 0.00011 0.00012 -0.00008 0.00002 -0.00007 0.00003 0.00002 0.00021 0.00005 0.00023 -0.00002 -0.00002 -0.00021 -0.00020 -0.00159 -0.00160 -0.00155 -0.00140 -0.00142 -0.00136 0.00005 0.00004 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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-0.00004 -0.00002 0.00011 0.00001 0.00011 -0.00001 0.00002 0.00010 0.00006 0.00006 -0.00018 -0.00018 -0.00020 -0.00013 -0.00012 -0.00014 -0.00047 -0.00053 -0.00051 -0.00048 -0.00054 -0.00052 0.00046 0.00047 0.00048 0.00047 0.00048 0.00049 0.00008 0.00005 0.00008 0.00005 0.00008 0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00010 0.00002 -0.00007 0.00008 0.00000 0.00004 -0.00004 -0.00022 -0.00020 -0.00021 -0.00017 -0.00015 -0.00016 -0.00017 -0.00014 -0.00015 0.00057 0.00051 0.00056 0.00058 0.00051 0.00056 0.00054 0.00048 0.00053 -0.00008 0.00000 0.00002 0.00010 0.00003 0.00012 0.00011 0.00020 -0.00008 -0.00013 -0.00017 -0.00021 -0.00183 -0.00192 -0.00175 -0.00174 -0.00183 -0.00166 0.00005 0.00010 -0.00003 0.00002 3.43388 3.41233 2.78109 1.87185 2.81578 2.80449 2.81145 2.86435 2.11607 2.09340 2.76332 2.60702 2.70061 2.68878 2.91845 2.11002 2.09164 2.90957 2.08751 2.11592 2.66312 2.05949 2.66405 2.06884 2.09755 2.08390 2.08977 2.08588 2.08964 2.70010 2.87156 2.66236 2.06884 2.07305 2.09127 2.09070 2.08525 1.55612 1.90232 1.94291 1.97466 1.99266 1.98694 1.94626 1.87098 1.90177 1.89734 1.85513 2.17480 2.14483 1.96206 1.96899 2.24455 2.06964 1.95120 1.96100 1.89683 1.89596 1.89378 1.86189 1.96761 1.87112 1.94375 1.89608 1.91957 1.86137 1.94562 2.21084 2.12671 1.99196 2.06180 2.22939 2.10521 2.06809 2.10948 1.95390 1.94984 1.81670 1.90984 1.93890 1.89246 1.95984 1.91912 1.92414 1.88752 1.87527 1.89623 2.07837 2.11342 2.09139 2.06279 2.11610 2.10430 2.12359 2.07892 2.08066 1.94266 1.94412 1.94535 1.86835 1.87875 1.88108 -0.00270 3.13239 -0.00106 -3.13518 -1.12725 1.02172 3.06021 -2.90708 1.21563 -0.80815 1.10455 -1.05593 -3.07970 1.48797 -0.64909 -2.70538 -2.53310 1.61302 -0.44326 -2.75960 -0.67383 1.35618 1.27741 -2.92001 -0.89000 0.99037 -2.21439 -3.10844 -0.03001 -1.09367 1.98476 3.07764 -0.05977 -0.00658 3.13919 -3.08089 0.05238 0.00447 3.13774 0.00570 -3.12975 -3.13961 0.00813 3.12454 -0.04738 -0.01267 3.09860 -3.06111 1.05065 -1.03834 -0.88730 -3.05873 1.13547 1.13045 -1.04098 -3.12997 -1.09365 1.00882 3.09915 3.11828 -1.06244 1.02789 1.08701 -3.09371 -1.00338 -3.13388 0.00693 0.00058 3.14139 0.00851 -3.13746 -3.10203 0.03518 0.00051 3.13788 -3.13676 0.00061 2.06388 -2.13559 -0.03387 -1.08212 1.00160 3.10331 -0.00499 3.14082 3.13738 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003374 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279095e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 9 10 12 36 4 7 8 5 18 19 6 10 9 11 12 20 21 13 22 23 15 24 14 25 26 27 28 29 30 16 17 16 31 32 33 34 35 1.8171 1.8057 1.4717 0.9905 1.49 1.4841 1.4877 1.5158 1.1198 1.1078 1.4623 1.3796 1.4291 1.4228 1.5444 1.1166 1.1068 1.5397 1.1047 1.1197 1.4093 1.0898 1.4098 1.0948 1.11 1.1027 1.1059 1.1038 1.1058 1.4288 1.5196 1.4089 1.0948 1.097 1.1066 1.1064 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 4 4 7 3 3 3 5 5 18 4 4 6 5 5 9 3 3 3 12 12 20 3 3 3 13 13 22 1 1 6 1 1 5 6 6 14 2 2 2 7 7 26 8 8 8 28 28 29 11 11 16 9 9 16 14 14 15 14 14 14 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 36 7 8 8 5 18 19 18 19 19 6 10 10 9 11 11 12 20 21 20 21 21 13 22 23 22 23 23 6 15 15 5 24 24 14 25 25 7 26 27 26 27 27 28 29 30 29 30 30 16 17 17 16 31 31 15 32 32 33 34 35 34 35 35 89.1591 108.9942 111.3191 113.1387 114.1751 113.8443 111.5122 107.199 108.9633 108.7099 106.2907 124.6076 122.8891 112.4179 112.8148 128.6033 118.5815 111.7922 112.3572 108.6838 108.6297 108.5073 106.6775 112.7386 107.2067 111.3691 108.6358 109.9821 106.6484 111.4762 126.6711 121.8516 114.1308 118.1323 127.7353 120.6197 118.493 120.8642 111.9509 111.7174 104.0896 109.4274 111.0883 108.4297 112.2944 109.957 110.243 108.1482 107.4431 108.645 119.0819 121.0873 119.8303 118.1891 121.2434 120.5676 121.6725 119.1128 119.2143 111.311 111.3879 111.4604 107.0508 107.6458 107.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 36 36 36 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 18 18 19 19 4 4 10 10 4 4 6 6 5 5 11 11 5 5 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 6 6 6 6 25 25 11 11 17 17 11 11 11 16 16 16 9 9 31 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 9 9 10 10 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 16 16 16 6 15 5 24 7 26 27 5 18 19 5 18 19 12 20 21 12 20 21 13 22 23 13 22 23 6 10 6 10 6 10 9 11 9 11 1 24 1 24 1 15 1 15 14 25 14 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 16 17 16 17 15 32 15 32 33 34 35 33 34 35 14 32 14 -0.1556 179.4663 -0.0599 -179.6337 -64.5925 58.5371 175.3334 -166.5528 69.6607 -46.2922 63.2933 -60.4931 -176.4461 85.2814 -37.1602 -154.9778 -145.1081 92.4502 -25.3674 -158.1396 -38.6344 77.6759 73.1633 -167.3316 -51.0213 56.7396 -126.8778 -178.105 -1.7224 -62.6673 113.7153 176.3375 -3.4211 -0.3769 179.8645 -176.5239 3.0008 0.2558 179.7805 0.3272 -179.3157 -179.8876 0.4694 179.0186 -2.7146 -0.728 177.5388 -175.3759 60.2091 -59.4806 -50.8285 -175.2435 65.0669 64.7797 -59.6354 -179.325 -62.6944 57.7719 177.5361 178.6311 -60.9025 58.8617 62.2499 -177.2837 -57.5195 -179.5536 0.397 0.0321 179.9828 0.4857 -179.77 -177.7397 2.0047 0.0338 179.7947 -179.7139 0.0471 118.3564 -122.2502 -1.8406 -61.9011 57.4923 177.9019 -0.289 179.9503 179.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.145685 0.000000 4.729528 3.692086 0.000000 3.993521 4.192261 1.443668 0.000000 2.559791 5.602773 2.436115 1.484326 0.000000 2.585536 6.234356 3.357400 2.578483 1.435353 0.000000 6.133787 2.391943 1.469134 2.402650 3.738920 4.640240 0.000000 4.554720 4.792647 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6.147639 2.181571 4.197124 2.856903 1.106358 7.477381 6.353160 7.752788 7.127102 6.329135 7.596719 7.901908 3.561235 5.403839 6.125705 6.584378 5.097336 6.803806 4.946208 2.770333 1.779516 0.000000 6.611440 5.788413 4.920601 5.339924 5.163373 4.077663 5.439462 5.731168 4.871302 6.382600 2.657559 4.675331 5.549578 2.180282 4.656284 3.474658 1.103473 6.457310 5.111235 6.382523 5.876890 5.816608 6.793825 7.367122 2.425159 3.844692 4.494659 5.796254 4.635916 6.423323 5.618749 3.814964 1.783996 1.785197 0.000000 9.003335 0.990536 4.099456 4.995937 6.329214 6.743689 2.720534 4.995938 8.172148 7.527032 6.184467 2.023848 5.055453 7.206838 8.991668 8.552422 7.144858 5.355487 4.672342 2.987510 2.586796 5.997536 5.145495 7.804601 5.115377 2.406975 2.876136 4.303825 5.307085 6.009123 10.076497 9.384921 7.741059 7.759109 6.164471 0.000000 0.5285850 0.2679029 0.2130561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9490 LenP2D= 30367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1071.46765152241 -1071.54395204638 -0.076300523971 -1071.82855962068 -0.284607574300 -1071.83845964179 -0.009900021105 -1071.88079783773 -0.042338195941 -1071.88224568269 -0.001447844963 -1071.88231398346 -0.000068300769 -1071.88233773566 -0.000023752194 -1071.88233990475 -0.000002169092 -1071.88246390233 -0.000123997585 -1071.88246427240 -0.000000370065 -1071.88246420986 0.000000062536 -1071.88246431124 -0.000000101373 -1071.88246431586 -0.000000004627 -1071.88246431622 -0.000000000360 -1071.88246431625 -0.000000000030 -1071.88246431628 -0.000000000028 -1071.88246432 17 1.068824864505e+03 -5.149602667939e+03 1.691092230443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08829094e-02 1.39357539e-01 5.56776679e-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 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 0.042011500 0.059395381 0.001919618 -0.023169949 -0.016943857 -0.019379963 -0.012189716 -0.000587579 0.019850407 0.011802909 -0.002024927 -0.017226651 -0.010251158 0.001561776 -0.004770550 -0.008655335 -0.015584434 0.000537321 0.013300784 -0.011222613 0.001492809 0.004505616 -0.003833144 0.021550099 0.029569643 -0.018923448 0.010544186 -0.027155896 -0.010753881 -0.008063418 -0.005956134 0.003360917 -0.002036834 0.006833174 0.000304872 -0.002679117 -0.009079088 0.008263156 0.006871341 -0.019641061 -0.014461720 -0.000717047 0.001267823 0.008525794 -0.001673562 0.018773288 0.018765459 0.001591627 0.000001981 -0.007188541 0.004532852 -0.006876609 0.007913193 -0.010668168 -0.003143352 -0.008257474 0.001093568 -0.006820142 0.004406407 -0.011845942 0.000148697 0.003914177 0.008280587 0.008093758 0.000037203 -0.005618325 -0.005153350 0.008659140 -0.011360624 -0.003129155 0.002224740 -0.001685078 -0.005028270 -0.003037920 0.000391180 0.011851933 0.001659103 0.007829801 0.002684058 0.000308122 -0.005429813 -0.006623608 -0.002310216 0.000532686 0.002726027 -0.005058074 0.001532609 0.000089975 0.005908249 0.003219788 0.004523517 0.004316828 0.000598669 0.004617671 -0.003161446 0.002040008 0.001810756 -0.007128789 -0.004808132 0.005388143 -0.002335583 0.002055393 -0.004755268 -0.004301038 0.000031169 -0.012373163 -0.002409831 0.011467507 0.059395381 0.011633002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.91363510612 -1071.91366236134 -0.000027255218 -1071.91376890616 -0.000106544813 -1071.91376905347 -0.000000147317 -1071.91376908883 -0.000000035358 -1071.91376921816 -0.000000129328 -1071.91376923405 -0.000000015888 -1071.91376923431 -0.000000000263 -1071.91376923442 -0.000000000112 -1071.91376923438 0.000000000039 -1071.91376923 10 1.067390871840e+03 -5.119649540491e+03 1.677105886983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109660 -18.760270 -13.994335 -9.941795 -9.933928 -9.932366 -9.928573 -9.922826 -9.918660 -9.917898 -9.914920 -9.912689 -9.911012 -9.903587 -9.898935 -9.890142 -9.884110 -7.711142 -5.733265 -5.728738 -5.722029 -0.925635 -0.842786 -0.809748 -0.756531 -0.709101 -0.686461 -0.682297 -0.671112 -0.642942 -0.610067 -0.595284 -0.566207 -0.553883 -0.520930 -0.518647 -0.491916 -0.454561 -0.445053 -0.432833 -0.424725 -0.421439 -0.404583 -0.398140 -0.388184 -0.376804 -0.373489 -0.371832 -0.362357 -0.349195 -0.345513 -0.341478 -0.336554 -0.327784 -0.320774 -0.317435 -0.312531 -0.302985 -0.295823 -0.291464 -0.280059 -0.273074 -0.245541 -0.221132 -0.205790 -0.191437 -0.167738 -0.056670 -0.028864 -0.002039 0.002755 0.033349 0.048622 0.076979 0.083327 0.089325 0.102222 0.102604 0.105950 0.108590 0.123915 0.125385 0.136041 0.138952 0.141245 0.145999 0.149883 0.154049 0.161061 0.162551 0.167934 0.179879 0.183460 0.184947 0.189253 0.195634 0.200526 0.202876 0.212458 0.219852 0.231946 0.244506 0.245718 0.252036 0.260687 0.262237 0.268973 0.280430 0.292274 0.296130 0.300822 0.311726 0.314023 0.322349 0.325237 0.344498 0.347831 0.355687 0.364024 0.372676 0.374475 0.381303 0.383801 0.389127 0.390122 0.400843 0.403979 0.412061 0.419148 0.426141 0.439508 0.445613 0.457433 0.462640 0.468905 0.488985 0.493786 0.514661 0.526703 0.543631 0.548092 0.558469 0.572512 0.585445 0.593314 0.628037 0.638046 0.644573 0.664795 0.673403 0.708792 0.724394 0.742981 0.749966 0.770482 0.805875 0.826919 0.831424 0.851890 0.873037 0.883756 0.890527 0.905901 0.916567 0.932593 0.948708 0.964140 0.973659 0.985809 1.003421 1.026110 1.041961 1.052629 1.070384 1.084428 1.089811 1.097111 1.102276 1.122524 1.131218 1.136927 1.153978 1.182148 1.185985 1.198045 1.230793 1.277763 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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 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 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 0.74105 1.22733 0.97808 1.00700 1.08831 0.85075 1.79389 1.79691 1.80471 0.21105 0.21075 0.20993 0.64766 0.68459 0.77901 0.41762 0.51422 0.78023 1.13237 0.85948 0.94826 0.90714 1.01392 1.27534 1.14157 0.26531 0.50784 0.38359 1.15940 0.83092 0.82675 0.76366 1.01691 1.04066 0.95002 0.20793 0.22387 0.10449 1.17431 0.81408 0.72777 0.69836 0.86976 0.93725 0.83496 0.11594 0.23503 0.10961 1.17436 0.81391 0.75483 0.32477 0.89528 0.88333 0.81838 -0.20597 -0.14046 0.13052 1.17433 0.81374 0.75090 0.46180 0.88666 0.90489 0.82273 -0.21494 -0.15074 0.15277 1.17435 0.81419 0.73606 0.61878 0.82720 0.86304 0.94239 0.14207 0.06691 0.16675 1.17434 0.81425 0.73268 0.62275 0.94787 0.84155 0.83535 0.19458 0.12449 0.03488 1.17438 0.81379 0.73405 0.74920 0.94399 0.81580 0.82857 0.06924 0.06276 0.23900 1.17441 0.81401 0.74020 0.79788 0.81896 0.93377 0.84551 0.17277 0.19411 0.30409 1.17436 0.81385 0.74970 0.58676 0.93988 0.88819 0.79146 0.19837 0.20152 0.23279 1.17445 0.81421 0.74787 0.59529 0.77061 0.84719 0.95460 0.08777 0.09085 0.24627 1.17426 0.81433 0.72677 0.68255 0.92257 0.91297 0.86929 0.23007 0.21019 0.13674 1.17441 0.81402 0.75628 0.38289 0.90883 0.87871 0.78686 -0.25294 -0.07348 0.15372 1.17435 0.81409 0.74966 0.53272 0.92481 0.89993 0.79817 0.13223 0.05985 0.18769 1.17439 0.81407 0.75070 0.55954 0.91925 0.89130 0.79917 0.12064 0.10527 0.23914 1.17419 0.81431 0.72274 0.73587 0.93403 0.88015 0.91646 0.25924 0.16925 0.21740 0.51181 0.28461 0.51361 0.26273 0.51152 0.27613 0.51672 0.28630 0.51521 0.24884 0.51281 0.30083 0.50920 0.21513 0.51291 0.21626 0.51352 0.28883 0.51842 0.26259 0.51292 0.28689 0.50878 0.25609 0.50922 0.27833 0.51487 0.24466 0.51557 0.25289 0.50798 0.26202 0.50835 0.26441 0.51151 0.26220 0.49139 0.17659 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 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 0.256891 -0.434813 -0.124593 -0.517082 0.551054 0.397849 -0.351732 -0.322737 -0.430779 -0.795692 -0.576890 -0.329120 -0.679743 0.470694 -0.273511 -0.373475 -0.823661 0.203573 0.223665 0.212350 0.196982 0.235950 0.186358 0.275672 0.270827 0.197651 0.218993 0.200188 0.235131 0.212450 0.240464 0.231539 0.229995 0.227246 0.226286 0.332020 0.00000 -3.73794334e-01 1.58417553e-01 7.67497274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9501 0.4027 1.9508 2.2069 -102.2150 -110.8393 -113.2326 -8.7207 -4.4173 -8.1549 6.5473 -2.0770 -4.4703 -8.7207 -4.4173 -8.1549 -0.9529 -47.5841 47.1556 7.6346 -17.2629 67.3566 -4.1926 -12.4121 27.9819 23.6995 -3817.1670 -2200.0654 -949.1912 -286.4012 -109.1101 -408.4686 128.6174 35.2367 211.7614 -1097.1426 -925.5286 -515.6029 -53.8494 -44.5331 -153.1508 0 -1071.9137692 5.811E-9 7.598E-6 4.8677875,-1.5442109,-3.3235766,-6.483612,-3.2841431,-6.062994 C01 [X(C14H19N1O1S1)] -0.3737943 0.1584176 0.7674973 @ -0.000004046 -0.000013891 -0.000003601 0.000004273 -0.000001764 0.000004028 0.000005723 0.000008254 -0.000005020 0.000003103 -0.000008903 0.000006343 -0.000005111 -0.000001817 0.000001261 -0.000006834 -0.000000072 -0.000003845 -0.000006846 -0.000009244 0.000000305 -0.000001092 0.000007176 -0.000000352 0.000007450 0.000017451 -0.000012207 0.000012195 0.000004979 -0.000003002 0.000016959 -0.000011992 0.000005686 -0.000008633 -0.000000203 -0.000007565 0.000001598 0.000005150 0.000007964 -0.000039341 0.000001131 -0.000009082 0.000001667 -0.000016442 0.000003188 0.000014969 0.000014211 -0.000003136 -0.000013273 -0.000006606 0.000021523 -0.000001919 -0.000001584 -0.000006950 0.000002857 -0.000008158 -0.000001258 -0.000000818 0.000001098 -0.000002896 -0.000000413 0.000001728 0.000007520 0.000002099 0.000001332 -0.000010861 0.000000214 0.000003929 -0.000003021 -0.000003476 -0.000005195 -0.000006495 -0.000003271 0.000001386 0.000002848 0.000003113 0.000002098 0.000009197 0.000000401 -0.000002712 0.000002390 0.000001703 0.000000192 -0.000007116 0.000002107 0.000004277 0.000000422 -0.000000568 0.000006474 -0.000003443 0.000002128 0.000000065 -0.000002652 0.000001374 0.000000556 0.000005673 0.000004732 0.000000705 0.000002889 0.000010361 0.000002397 0.000003518 0.000002950 0.000003798 -0.000000548 -0.000006334 0.000000195 0.000008293 230.22089999999992 AuxInfo=1/0/N:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000023789 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17708.inp" -scrdir="/scratch/" chk=000023789-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023789 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 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 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 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 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| 0.000141 0.000042 0.113699 0.022777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.225994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.2390109687 216 496 216 67 67 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 36 36 36 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 0 230.22089999999992 AuxInfo=1/0/N:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.453798 0.000000 5.092463 3.809239 0.000000 4.143879 4.462779 1.490046 0.000000 2.683417 5.788760 2.518687 1.515751 0.000000 2.691798 6.202288 3.193913 2.636946 1.462287 0.000000 6.466749 2.500043 1.484064 2.455726 3.813610 4.497220 0.000000 5.159766 4.939184 1.487745 2.485125 3.051400 3.748682 2.494841 0.000000 1.817134 7.626070 4.517401 3.853641 2.408569 1.429093 5.880401 4.819393 0.000000 1.805728 6.992007 3.649029 2.543955 1.379573 2.362236 4.920458 3.823383 2.542897 0.000000 4.043147 5.671927 3.301786 3.214537 2.599810 1.422836 4.371743 4.056698 2.452004 3.737792 0.000000 7.084387 1.471691 2.507845 3.226628 4.436147 4.765491 1.544378 3.768634 6.193447 5.704510 4.247180 0.000000 6.191861 5.233180 2.520866 3.824352 4.264546 4.553106 3.158368 1.539672 5.574733 5.119290 4.485371 4.152894 0.000000 4.631401 6.721298 4.644530 4.618920 3.856472 2.460738 5.659067 5.274656 2.824925 4.801492 1.409766 5.359740 5.452385 0.000000 2.889074 8.456930 5.589579 5.096806 3.739381 2.480718 6.908252 5.891841 1.409263 3.943101 2.853987 7.024354 6.390816 2.477975 0.000000 4.155900 8.046763 5.621456 5.384347 4.280783 2.829086 6.796407 6.065659 2.417997 4.862956 2.446859 6.654206 6.321896 1.428824 1.408863 0.000000 6.150392 6.727666 5.393326 5.629397 5.149605 3.860116 6.134619 6.096723 4.344218 6.222320 2.551221 5.524616 5.988695 1.519554 3.858610 2.551590 0.000000 4.416263 4.859970 2.167447 1.119775 2.157434 3.530248 2.819588 2.780223 4.555797 2.630857 4.293053 3.845222 4.277309 5.685182 5.894695 6.346506 6.742149 0.000000 4.672282 3.964223 2.103231 1.107782 2.145210 2.947624 2.562333 3.413520 4.207290 3.207222 3.254166 2.824940 4.602227 4.605052 5.336889 5.477306 5.475096 1.782415 0.000000 6.701379 2.677051 2.170202 2.591027 4.092945 5.034154 1.116564 3.060871 6.365366 5.010858 5.121411 2.175670 3.984407 6.469726 7.507992 7.533729 7.043635 2.531465 2.604886 0.000000 7.184491 2.779593 2.116592 3.365993 4.618527 5.246470 1.106843 2.522304 6.594626 5.671625 5.053585 2.166890 2.729621 6.260185 7.575451 7.414706 6.624736 3.636848 3.637277 1.783580 0.000000 4.222747 5.846824 2.099047 2.548000 2.538897 3.204285 3.406147 1.104662 4.037771 3.063285 3.803616 4.571630 2.162837 4.953858 5.142670 5.510453 5.982014 2.843055 3.600218 3.894821 3.597569 0.000000 5.699642 5.158065 2.163580 2.917433 3.679544 4.636711 2.722457 1.119698 5.650216 4.209049 5.082504 4.211049 2.191475 6.346854 6.818108 7.100671 7.191229 2.776123 3.847370 2.928164 2.599559 1.784022 0.000000 2.510818 7.290838 4.049484 2.899433 2.220652 3.417938 5.170821 4.095191 3.602063 1.089836 4.751813 6.121554 5.511831 5.872377 4.985451 5.949158 7.269134 2.532968 3.594285 5.047886 5.885305 3.404103 4.190773 0.000000 4.858985 4.625548 2.693021 2.922149 2.863591 2.170073 3.508839 3.672023 3.438596 4.187485 1.094784 3.213070 4.019731 2.183923 3.948154 3.448821 2.779893 4.041289 2.832294 4.340391 4.174669 3.727502 4.677727 5.082350 0.000000 7.200673 2.146349 2.763173 3.711239 4.665289 4.688201 2.181163 3.861289 6.087033 6.008900 3.897247 1.109970 3.882237 4.825148 6.741801 6.192351 4.775277 4.511429 3.432696 3.094631 2.493275 4.622884 4.510043 6.570540 2.806073 0.000000 6.658374 2.042569 2.779940 2.983806 4.087519 4.372252 2.196977 4.225896 5.762548 5.341245 3.895566 1.102750 4.844624 5.003530 6.583941 6.246609 5.252382 3.660787 2.246000 2.557410 3.094436 4.837720 4.718467 5.797928 2.955166 1.794998 0.000000 7.153944 4.656861 2.839713 4.288472 5.009731 5.337357 2.924600 2.210286 6.477975 5.960962 5.100733 3.817113 1.105856 6.070752 7.280609 7.087511 6.405358 4.699541 4.906131 3.761924 2.166471 3.103263 2.575991 6.301794 4.433695 3.536478 4.698610 0.000000 5.993824 5.413434 2.765536 4.003015 4.195907 4.119192 3.558072 2.179242 5.095776 5.161115 3.813340 4.211268 1.103803 4.591884 5.716138 5.482585 5.025980 4.690548 4.676193 4.531829 3.303456 2.503216 3.106520 5.750329 3.410246 3.697136 4.806443 1.789330 0.000000 6.499785 6.254436 3.469902 4.629985 4.909902 5.224368 4.141929 2.184384 6.058772 5.544548 5.298440 5.231894 1.105789 6.177495 6.849505 6.888056 6.766950 4.938952 5.516971 4.847964 3.626766 2.495153 2.514706 5.848006 4.974364 4.976039 5.927486 1.782920 1.794879 0.000000 3.106421 9.537508 6.587964 6.029233 4.595756 3.475900 7.940901 6.787521 2.187471 4.531691 3.948740 8.105205 7.288413 3.469235 1.094781 2.179960 4.731080 6.737865 6.302359 8.503553 8.599749 5.949563 7.666736 5.488996 5.042863 7.834910 7.648986 8.227193 6.628959 7.646674 0.000000 5.051028 8.896882 6.646265 6.467402 5.377000 3.926067 7.778959 7.063666 3.413248 5.915107 3.436391 7.541594 7.190064 2.184071 2.167256 1.097007 2.742135 7.440606 6.522669 8.555376 8.358677 6.516252 8.119248 6.994858 4.353057 6.994284 7.139937 7.932140 6.277319 7.716257 2.501087 0.000000 6.643913 7.243192 6.227061 6.305036 5.802876 4.498828 6.893950 7.052205 4.851654 6.823194 3.274679 6.134978 7.036696 2.180821 4.219395 2.885392 1.106639 7.404951 6.001827 7.735248 7.465612 6.929133 8.125363 7.873067 3.540411 5.447365 5.717519 7.423655 6.102085 7.844082 4.979497 2.822210 0.000000 6.646152 7.453541 5.989664 6.375346 5.835618 4.517667 6.775004 6.480363 4.849698 6.846743 3.297522 6.255938 6.147639 2.181570 4.197124 2.856903 1.106358 7.477382 6.353160 7.752788 7.127102 6.329135 7.596718 7.901908 3.561235 5.403840 6.125705 6.584378 5.097337 6.803806 4.946208 2.770333 1.779516 0.000000 6.611439 5.788413 4.920600 5.339923 5.163372 4.077663 5.439462 5.731167 4.871302 6.382600 2.657559 4.675331 5.549578 2.180282 4.656284 3.474657 1.103473 6.457310 5.111234 6.382523 5.876890 5.816607 6.793825 7.367121 2.425158 3.844693 4.494659 5.796253 4.635917 6.423323 5.618749 3.814964 1.783995 1.785198 0.000000 9.003334 0.990536 4.099455 4.995937 6.329214 6.743688 2.720533 4.995938 8.172148 7.527033 6.184467 2.023848 5.055453 7.206838 8.991668 8.552421 7.144858 5.355487 4.672342 2.987510 2.586796 5.997536 5.145495 7.804600 5.115377 2.406974 2.876136 4.303825 5.307084 6.009122 10.076497 9.384921 7.741059 7.759109 6.164472 0.000000 C14H19NOS 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 0 230.22089999999992 AuxInfo=1/0/N:13,17,8,16,15,7,12,11,4,10,14,5,6,9,3,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:36SONCC3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s1s5;s6;s2s7;s8;s11;s9;s14s15;s14;s4;s4;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5285850 0.2679028 0.2130561 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= 10440 NPrTT= 51773 LenC2= 9490 LenP2D= 30367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1071.53283245560 -1071.58777951280 -0.054947057203 -1071.86317083116 -0.275391318357 -1071.87687849656 -0.013707665401 -1071.91194685899 -0.035068362427 -1071.91355415677 -0.001607297782 -1071.91361575262 -0.000061595843 -1071.91363401054 -0.000018257925 -1071.91363608132 -0.000002070783 -1071.91373821476 -0.000102133438 -1071.91373843318 -0.000000218421 -1071.91373840315 0.000000030028 -1071.91373848916 -0.000000086004 -1071.91373849413 -0.000000004977 -1071.91373849452 -0.000000000382 -1071.91373849450 0.000000000018 -1071.91373849 16 1.067390961199e+03 -5.119649625951e+03 1.677105915289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754374. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 4.60D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.10D+02 1.96D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 6.83D-01 9.56D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 4.44D-04 3.28D-03. 63 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 4.72D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 5.87D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.81D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.663 1.524 209.886 -5.210 12.041 117.193 368.552 16.585 422.239 -20.090 33.998 184.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2498.500S 2017-04-27T19:08:42.000+02:00 -88.10966 -18.76027 -13.99434 -9.94179 -9.93393 -9.93236 -9.92857 -9.92283 -9.91866 -9.91790 -9.91492 -9.91269 -9.91101 -9.90359 -9.89894 -9.89014 -9.88411 -7.71114 -5.73327 -5.72874 -5.72203 -0.92563 -0.84279 -0.80975 -0.75653 -0.70910 -0.68646 -0.68230 -0.67111 -0.64294 -0.61007 -0.59528 -0.56621 -0.55388 -0.52093 -0.51865 -0.49192 -0.45456 -0.44505 -0.43283 -0.42472 -0.42144 -0.40458 -0.39814 -0.38818 -0.37680 -0.37349 -0.37183 -0.36236 -0.34920 -0.34551 -0.34148 -0.33655 -0.32778 -0.32077 -0.31744 -0.31253 -0.30298 -0.29582 -0.29146 -0.28006 -0.27307 -0.24554 -0.22113 -0.20579 -0.19144 -0.16774 -0.05667 -0.02886 -0.00204 0.00276 0.03335 0.04862 0.07699 0.08333 0.08933 0.10222 0.10261 0.10595 0.10859 0.12392 0.12539 0.13604 0.13895 0.14125 0.14600 0.14989 0.15407 0.16106 0.16256 0.16794 0.17989 0.18347 0.18496 0.18927 0.19563 0.20053 0.20288 0.21246 0.21985 0.23195 0.24451 0.24572 0.25206 0.26071 0.26225 0.26897 0.28043 0.29228 0.29616 0.30083 0.31172 0.31403 0.32235 0.32524 0.34451 0.34783 0.35569 0.36402 0.37268 0.37448 0.38131 0.38380 0.38911 0.39012 0.40083 0.40398 0.41206 0.41912 0.42614 0.43951 0.44560 0.45740 0.46263 0.46890 0.48898 0.49379 0.51465 0.52669 0.54363 0.54809 0.55847 0.57251 0.58544 0.59330 0.62803 0.63804 0.64458 0.66480 0.67341 0.70882 0.72438 0.74298 0.74996 0.77049 0.80588 0.82692 0.83143 0.85189 0.87305 0.88377 0.89052 0.90591 0.91656 0.93260 0.94871 0.96415 0.97367 0.98581 1.00345 1.02614 1.04196 1.05263 1.07040 1.08442 1.08981 1.09711 1.10228 1.12253 1.13124 1.13693 1.15401 1.18215 1.18600 1.19805 1.23080 1.27776 1.29475 1.31619 1.35809 1.37272 1.43227 1.45355 1.53213 1.64899 5.09855 5.13025 5.23711 7.46892 22.32094 22.48691 22.50356 22.54088 22.57185 22.60208 22.62061 22.63680 22.64406 22.64733 22.67515 22.72403 22.74940 22.80725 31.53561 41.48081 191.73365 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 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 0.256923 -0.434824 -0.124654 -0.517032 0.551090 0.397773 -0.351619 -0.322620 -0.430784 -0.795639 -0.576934 -0.329099 -0.679781 0.470574 -0.273479 -0.373472 -0.823551 0.203589 0.223649 0.212333 0.196940 0.235928 0.186324 0.275646 0.270877 0.197643 0.218963 0.200176 0.235145 0.212455 0.240471 0.231543 0.229957 0.227218 0.226260 0.332013 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 0.256923 -0.102810 -0.124654 -0.089794 0.551090 0.397773 0.057654 0.099632 -0.430784 -0.519994 -0.306058 0.087506 -0.032006 0.470574 -0.033008 -0.141929 -0.140116 0.00000 3.46184804e-01 -2.57155077e-02 7.95685866e-01 2.06662874e+02 1.52445729e+00 2.09886341e+02 -5.20962262e+00 1.20414105e+01 1.17192938e+02 -8.0646 -4.4575 -0.0011 -0.0010 0.0022 5.8770 20.1985 36.5420 46.9056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1271 36.5355 46.9004 56.3552 62.7492 77.9650 96.9227 121.0288 149.8527 166.3825 214.3167 235.7573 251.1612 266.0099 287.7258 308.3695 317.8345 323.6132 367.0420 381.9777 423.8717 435.9467 466.1896 484.3365 505.0244 527.5928 599.5267 624.4451 680.2391 711.4585 747.1425 770.6120 786.7797 796.4774 798.4889 806.1013 812.8572 886.0801 902.6752 949.3990 953.7707 959.7696 990.7566 997.3805 1020.9756 1034.1782 1040.9214 1049.5589 1073.5627 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