Gaussian 09 GINC-KIMIK2020 CBGUSER 000229228 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2550999999998 0 1 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3309.inp" -scrdir="/scratch/" chk=000229228.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229228 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 32 16 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 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 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 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 16 5 37 17 20 40 41 8 9 10 23 11 12 24 25 26 27 28 29 14 30 15 31 14 15 17 32 33 18 19 34 21 35 22 36 21 22 38 39 1.4529 1.4405 1.7545 1.6989 1.3541 1.0292 1.3065 1.3845 1.003 1.0032 1.5171 1.5342 1.534 1.1215 1.4036 1.4029 1.0955 1.095 1.0959 1.0962 1.095 1.0956 1.3955 1.0887 1.3954 1.0888 1.4051 1.4045 1.4763 1.0883 1.0909 1.4054 1.4054 1.0975 1.3857 1.0986 1.3868 1.0978 1.4212 1.4197 1.0854 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 2 2 2 3 3 4 1 1 5 4 20 20 40 8 8 8 9 9 10 7 7 11 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 18 5 5 13 16 16 21 16 16 22 6 6 21 18 18 20 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 16 4 16 16 5 37 37 17 40 41 41 9 10 23 10 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 17 17 13 32 32 13 33 33 18 19 19 13 34 34 21 35 35 22 36 36 21 22 22 20 38 38 20 39 39 119.3554 100.5505 110.5169 108.3466 111.3727 105.203 114.265 122.3796 122.4728 121.1437 121.4908 121.4442 117.0256 110.5597 110.483 108.8581 111.3704 107.7196 107.7343 119.7388 121.1447 119.1164 111.8736 111.147 111.1179 107.3864 107.3136 107.7932 111.13 111.2093 111.9164 107.7594 107.1999 107.4084 120.5751 120.0204 119.4045 120.5792 119.8331 119.5875 119.4304 119.0302 121.5335 120.1344 119.7317 120.1331 120.1644 120.1618 119.6736 119.9305 120.561 119.5083 118.7668 125.9522 115.2807 120.9871 119.4491 119.5634 120.8808 119.6585 119.4606 119.9208 119.9787 120.1 119.2185 120.3236 120.4579 119.3046 120.1896 120.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 2 2 3 3 16 16 2 2 3 3 4 4 1 37 4 4 40 40 41 41 9 9 10 10 23 23 8 8 8 10 10 10 23 23 23 8 8 8 9 9 9 23 23 23 7 7 12 12 7 7 11 11 8 8 30 30 8 8 31 31 15 15 17 17 14 14 17 17 14 14 15 15 1 1 19 19 1 1 18 18 16 16 35 35 16 16 36 36 6 6 22 22 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 4 4 4 16 16 16 16 16 16 5 5 17 17 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 37 5 37 5 37 18 19 18 19 18 19 17 17 13 34 21 22 21 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 5 34 5 34 21 35 21 35 22 36 22 36 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 39 173.76 -16.7566 -60.2867 109.1967 58.922 -131.5946 -3.1411 176.669 -138.2567 41.5534 104.5743 -75.6156 174.5862 5.1138 178.969 -0.8119 -1.2388 179.0015 -178.8875 1.3529 118.5761 -61.5793 -117.6747 62.1699 0.4371 -179.7183 64.6314 -175.3332 -55.2914 -58.605 61.4305 -178.5277 -176.5362 -56.5007 63.5411 55.3773 175.4263 -64.4381 178.6574 -61.2935 58.842 -63.4202 56.6288 176.7644 179.729 -0.204 -0.1188 179.9481 -179.8335 -0.014 0.0122 179.8317 0.1808 179.8701 -179.8857 -0.1964 0.0322 179.8432 -179.7877 0.0233 -0.1345 -179.8226 -179.2626 1.0493 0.0286 -179.7833 179.1342 -0.6777 -146.7376 33.0662 34.1534 -146.0428 179.4821 -0.2727 -0.33 179.9152 -179.5108 0.6039 0.3001 -179.5852 0.1853 -179.7621 179.9398 -0.0076 -0.1275 -179.9214 179.758 -0.0358 -179.769 0.1783 -0.0097 179.9376 179.7403 -0.4665 -0.0189 179.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12473 LenP2D= 38309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00216 0.00318 0.00318 0.00561 0.00880 0.01349 0.01511 0.01651 0.01771 0.01832 0.01869 0.01896 0.01898 0.01934 0.02010 0.02011 0.02039 0.02057 0.02072 0.02094 0.02104 0.02110 0.02112 0.02150 0.02165 0.02192 0.02475 0.02757 0.04000 0.04160 0.04874 0.05435 0.05480 0.05540 0.05542 0.05641 0.08074 0.10884 0.11418 0.12712 0.13390 0.15511 0.15632 0.15892 0.15987 0.15993 0.15998 0.15998 0.16000 0.16000 0.16001 0.16001 0.16001 0.16008 0.16009 0.16029 0.16072 0.16253 0.16413 0.17109 0.18281 0.19957 0.21177 0.21979 0.22017 0.22175 0.22828 0.22997 0.23389 0.24318 0.24543 0.24988 0.25007 0.25095 0.26451 0.27120 0.28977 0.29298 0.30984 0.31895 0.33838 0.33943 0.33989 0.34118 0.34166 0.34183 0.34248 0.34260 0.34428 0.34743 0.34968 0.34970 0.35041 0.35299 0.35345 0.35395 0.39829 0.40964 0.41472 0.41577 0.42779 0.43517 0.43877 0.44867 0.45210 0.45321 0.45919 0.46125 0.46941 0.47143 0.47333 0.48212 0.50676 0.57109 0.66890 0.95229 RFO step: Lambda=-1.44455522D-09. 1 2 0.00080671 0.00000015 0.00000007 0.00000002 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 R39 R40 R41 R42 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 A68 A69 A70 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 D91 D92 D93 D94 D95 D96 3.08024 3.07469 3.69529 3.50086 2.57731 1.97906 2.49650 2.62464 1.92013 1.92011 2.89131 2.93333 2.93517 2.09555 2.67826 2.69160 2.08991 2.08983 2.08766 2.08758 2.09001 2.08985 2.66592 2.07310 2.65412 2.07266 2.68569 2.69344 2.76982 2.07406 2.06879 2.65939 2.65856 2.09423 2.65349 2.06849 2.65429 2.06808 2.70219 2.70074 2.07110 2.07109 2.13670 1.75061 1.92470 1.93819 1.89351 1.78549 1.96658 1.82514 2.08704 2.10938 2.11102 2.11098 2.06119 1.95273 1.94264 1.87646 1.93297 1.87766 1.87767 2.10947 2.11590 2.05777 1.93989 1.92722 1.94133 1.87970 1.88190 1.89171 1.94119 1.92882 1.93699 1.89184 1.88082 1.88218 2.11484 2.08145 2.08690 2.11852 2.08544 2.07923 2.06728 2.08347 2.13234 2.10560 2.09096 2.08662 2.10235 2.11403 2.06678 2.07022 2.06756 2.14530 2.12179 2.12013 2.04103 2.06674 2.10015 2.11612 2.06672 2.09578 2.12054 2.10062 2.10224 2.08031 2.10355 2.08975 2.08989 2.10372 2.08968 2.08979 -2.88906 -0.59561 -0.60555 1.68790 1.41164 -2.57809 -0.40831 2.71799 -2.79197 0.33433 1.44181 -1.71507 2.68700 0.53300 3.08923 -0.02867 -0.00102 -3.13680 3.13920 0.00342 2.10011 -1.05237 -2.01005 1.12065 0.04219 -3.11029 1.10404 -3.09412 -0.99310 -1.07436 1.01066 3.11169 -3.12194 -1.03692 1.06411 0.99544 3.09761 -1.09830 -3.10364 -1.00147 1.08581 -1.05606 1.04611 3.13338 3.12855 -0.01059 -0.00251 3.14153 -3.13067 0.00779 0.00035 3.13881 0.00076 -3.13914 3.13990 -0.00001 0.00356 3.13824 -3.13491 -0.00023 0.00311 -3.14016 -3.12440 0.01551 -0.00524 -3.14011 3.12185 -0.01301 -3.10996 0.00896 0.04626 -3.11801 3.12461 0.00261 -0.00097 -3.12296 -3.12539 -0.00137 0.00021 3.12423 0.00500 -3.13517 3.12681 -0.01336 -0.00348 3.13883 -3.12725 0.01507 3.13912 -0.00390 -0.00822 3.13195 -3.13990 0.00097 0.00744 -3.13488 0.00000 0.00002 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 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-0.00029 -0.00021 -0.00030 -0.00022 -0.00027 -0.00020 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00007 0.00007 -0.00001 -0.00001 -0.00008 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00006 -0.00005 -0.00012 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 3.08023 3.07474 3.69535 3.50082 2.57730 1.97906 2.49652 2.62464 1.92012 1.92011 2.89131 2.93334 2.93516 2.09555 2.67826 2.69160 2.08990 2.08983 2.08766 2.08758 2.09001 2.08985 2.66592 2.07310 2.65411 2.07266 2.68569 2.69345 2.76981 2.07406 2.06879 2.65939 2.65856 2.09422 2.65349 2.06849 2.65429 2.06808 2.70219 2.70074 2.07109 2.07109 2.13665 1.75059 1.92474 1.93829 1.89352 1.78540 1.96662 1.82517 2.08705 2.10937 2.11102 2.11098 2.06119 1.95270 1.94268 1.87646 1.93297 1.87766 1.87767 2.10947 2.11590 2.05777 1.93988 1.92723 1.94133 1.87972 1.88189 1.89171 1.94119 1.92881 1.93700 1.89184 1.88083 1.88217 2.11484 2.08145 2.08689 2.11852 2.08543 2.07923 2.06728 2.08347 2.13235 2.10561 2.09096 2.08662 2.10235 2.11403 2.06678 2.07021 2.06757 2.14530 2.12179 2.12012 2.04104 2.06674 2.10014 2.11613 2.06673 2.09579 2.12054 2.10062 2.10224 2.08031 2.10355 2.08975 2.08989 2.10372 2.08968 2.08979 -2.88951 -0.59600 -0.60602 1.68749 1.41118 -2.57849 -0.40821 2.71811 -2.79185 0.33447 1.44186 -1.71501 2.68702 0.53293 3.08916 -0.02867 -0.00102 -3.13679 3.13920 0.00344 2.09982 -1.05258 -2.01035 1.12044 0.04191 -3.11049 1.10401 -3.09415 -0.99312 -1.07440 1.01063 3.11165 -3.12198 -1.03696 1.06407 0.99543 3.09760 -1.09832 -3.10367 -1.00150 1.08577 -1.05610 1.04607 3.13334 3.12862 -0.01053 -0.00252 3.14152 -3.13074 0.00774 0.00035 3.13883 0.00077 -3.13915 3.13990 -0.00002 0.00357 3.13827 -3.13492 -0.00022 0.00312 -3.14014 -3.12445 0.01547 -0.00525 -3.14014 3.12191 -0.01298 -3.10995 0.00890 0.04621 -3.11813 3.12465 0.00261 -0.00095 -3.12298 -3.12542 -0.00141 0.00020 3.12421 0.00500 -3.13518 3.12684 -0.01334 -0.00349 3.13883 -3.12724 0.01508 3.13912 -0.00389 -0.00823 3.13195 -3.13990 0.00096 0.00745 -3.13487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.003415 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.798151e-11 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 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 2 3 4 16 5 37 17 20 40 41 8 9 10 23 11 12 24 25 26 27 28 29 14 30 15 31 14 15 17 32 33 18 19 34 21 35 22 36 21 22 38 39 1.63 1.6271 1.9555 1.8526 1.3639 1.0473 1.3211 1.3889 1.0161 1.0161 1.53 1.5522 1.5532 1.1089 1.4173 1.4243 1.1059 1.1059 1.1047 1.1047 1.106 1.1059 1.4107 1.097 1.4045 1.0968 1.4212 1.4253 1.4657 1.0975 1.0948 1.4073 1.4068 1.1082 1.4042 1.0946 1.4046 1.0944 1.4299 1.4292 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 2 2 2 3 3 4 1 1 5 4 20 20 40 8 8 8 9 9 10 7 7 11 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 18 5 5 13 16 16 21 16 16 22 6 6 21 18 18 20 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 16 4 16 16 5 37 37 17 40 41 41 9 10 23 10 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 17 17 13 32 32 13 33 33 18 19 19 13 34 34 21 35 35 22 36 36 21 22 22 20 38 38 20 39 39 122.4237 100.3025 110.2773 111.0498 108.4899 102.3008 112.6766 104.5729 119.5785 120.8584 120.9524 120.9501 118.0974 111.8833 111.3053 107.513 110.7512 107.5819 107.5826 120.8636 121.2321 117.9014 111.1476 110.4218 111.2299 107.6991 107.8247 108.3868 111.2219 110.5131 110.9812 108.3944 107.7633 107.8407 121.1711 119.2584 119.5703 121.382 119.4867 119.131 118.4467 119.3739 122.1743 120.6423 119.8033 119.5544 120.4558 121.1252 118.4179 118.6147 118.4625 122.9167 121.5697 121.4747 116.9425 118.4156 120.3298 121.2449 118.4145 120.0793 121.4983 120.3566 120.4496 119.193 120.5246 119.7336 119.7417 120.534 119.73 119.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 2 2 3 3 16 16 2 2 3 3 4 4 1 37 4 4 40 40 41 41 9 9 10 10 23 23 8 8 8 10 10 10 23 23 23 8 8 8 9 9 9 23 23 23 7 7 12 12 7 7 11 11 8 8 30 30 8 8 31 31 15 15 17 17 14 14 17 17 14 14 15 15 1 1 19 19 1 1 18 18 16 16 35 35 16 16 36 36 6 6 22 22 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 4 4 4 4 4 16 16 16 16 16 16 5 5 17 17 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 37 5 37 5 37 18 19 18 19 18 19 17 17 13 34 21 22 21 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 5 34 5 34 21 35 21 35 22 36 22 36 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 -165.5308 -34.1257 -34.6954 96.7097 80.8813 -147.7136 -23.3942 155.7296 -159.968 19.1558 82.6097 -98.2665 153.9539 30.5384 176.9998 -1.6425 -0.0584 -179.7253 179.8629 0.196 120.3275 -60.2962 -115.1676 64.2087 2.4172 -178.2065 63.257 -177.2802 -56.9003 -61.556 57.9068 178.2867 -178.8739 -59.4111 60.9688 57.0347 177.48 -62.9278 -177.8253 -57.38 62.2122 -60.5079 59.9374 179.5296 179.2526 -0.6068 -0.144 179.9967 -179.374 0.4465 0.0202 179.8407 0.0438 -179.8594 179.9027 -0.0005 0.2042 179.8082 -179.6169 -0.0129 0.1785 -179.9181 -179.0149 0.8886 -0.3004 -179.915 178.8691 -0.7454 -178.1876 0.5134 2.6503 -178.6486 179.027 0.1497 -0.0554 -178.9327 -179.0719 -0.0784 0.0119 179.0053 0.2865 -179.6321 179.153 -0.7655 -0.1996 179.8418 -179.1781 0.8633 179.8581 -0.2233 -0.4708 179.4478 -179.903 0.0556 0.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 298.2550999999998 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452922 0.000000 1.440498 2.497605 0.000000 1.754531 2.474447 2.597015 0.000000 2.620018 3.702783 3.059748 1.354055 0.000000 5.886574 6.533410 6.549578 6.578577 6.452108 0.000000 8.945306 10.216197 8.850956 7.900164 6.559482 9.696112 0.000000 7.509015 8.745673 7.479454 6.399508 5.067079 8.764182 1.517058 0.000000 9.220114 10.553777 9.118612 8.395531 7.049540 9.096513 1.534200 2.507981 0.000000 9.595057 10.883683 9.301138 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7.042588 10.332059 2.207083 2.849501 1.105930 2.829172 4.141979 2.916034 5.188957 5.141584 4.208312 9.233455 6.562789 10.177102 8.496570 9.783925 10.428170 8.799588 3.096518 0.000000 10.834647 12.278256 10.434640 9.720653 8.378904 12.047491 2.197824 3.510188 1.105892 2.788654 4.542515 4.182698 6.250499 5.814516 5.532077 10.857774 7.693103 11.783183 10.200191 11.498090 12.081001 10.546335 2.498705 1.785982 0.000000 9.747609 11.126550 9.585808 8.478586 7.191516 10.870941 2.207229 2.800468 1.104745 3.524658 3.612050 3.438149 5.115600 4.698616 4.561578 9.700918 6.480490 10.498717 9.169270 10.310131 10.783097 9.496307 2.520500 1.786484 1.792819 0.000000 9.423111 10.754120 8.665263 8.472709 7.174179 12.383113 2.207954 2.791067 3.524242 1.104698 3.533720 3.479431 5.073194 4.617893 4.574791 10.032589 6.415724 11.200520 9.545452 11.487903 11.877386 10.335185 2.518220 3.851841 3.799935 4.383277 0.000000 10.660302 12.078280 9.946872 9.714248 8.366669 12.864275 2.199919 3.505522 2.786185 1.105986 4.509003 4.198219 6.228705 5.777923 5.534340 11.026185 7.659520 12.149085 10.392390 12.125508 12.660100 10.989534 2.504499 3.156189 2.561813 3.800963 1.792942 0.000000 9.120757 10.597353 8.332648 8.361938 7.017134 11.304849 2.205812 2.834428 2.832245 1.105899 4.091598 2.932569 5.150033 5.085455 4.202880 9.431476 6.509924 10.606744 8.730365 10.536549 11.112061 9.342293 3.095840 2.657013 3.168141 3.851768 1.785723 1.787644 0.000000 8.565406 9.636414 8.431219 6.998269 5.847419 11.690984 2.761446 2.175309 3.891344 3.829291 1.097037 3.431356 3.449991 2.172826 3.916467 9.207957 4.664014 10.058837 9.132553 10.750733 10.796569 9.941051 2.327058 4.612566 4.593175 3.788663 3.677920 4.545854 4.551456 0.000000 7.105832 8.633989 6.567370 6.325964 4.980719 8.920198 2.780114 2.183946 3.003330 3.062302 3.431518 1.096804 3.444119 3.911231 2.162270 7.177175 4.690243 8.268598 6.481117 8.146740 8.702722 7.030802 3.835528 2.419557 3.938610 3.490616 3.583498 3.979866 2.488403 4.342422 0.000000 6.659300 7.495540 6.812482 4.911954 4.018603 10.456042 4.739030 3.452901 5.740344 5.679484 2.175761 3.911998 2.182478 1.097545 3.442763 7.504598 2.700900 8.235184 7.757807 9.373410 9.142408 8.715591 4.678942 6.140160 6.664951 5.508435 5.401499 6.616306 6.071250 2.497627 5.008771 0.000000 4.628931 6.148196 4.293607 3.888318 2.594838 7.222162 4.755413 3.462864 5.184796 5.200536 3.914109 2.181900 2.171438 3.431694 1.094756 4.795213 2.740944 5.910574 4.330601 6.212500 6.532917 5.151221 5.589174 4.726027 6.237372 5.311358 5.344627 6.248176 4.734356 5.011113 2.504409 4.339617 0.000000 4.444086 5.124194 4.905053 2.609210 2.121855 8.806490 6.424052 4.921035 7.264042 7.202654 4.084961 4.657516 2.201921 2.676735 3.500018 5.438950 1.108218 6.093543 5.981026 7.599917 7.155737 7.060169 6.672580 7.341259 8.310712 7.052238 6.948024 8.258919 7.267101 4.761732 5.620843 2.412940 3.834415 0.000000 2.927693 2.709762 4.420581 3.601547 4.648711 4.624400 11.023369 9.578980 11.305889 11.667094 9.384427 8.558907 6.979507 8.181969 7.222449 2.175856 5.777825 1.094597 3.455674 3.461007 2.182727 3.934707 11.660748 10.858816 12.399689 11.057992 11.690680 12.729261 11.238892 10.309347 8.936048 8.299267 6.508505 6.035422 0.000000 2.918965 4.408068 2.617953 3.894588 3.711148 4.627483 8.390037 7.182397 8.622648 8.617557 7.572224 5.838144 5.383949 6.803300 4.794544 2.172607 4.914160 3.453775 1.094382 3.462148 3.934425 2.185587 9.289628 7.921380 9.621496 8.735207 8.734369 9.613081 7.907078 8.659684 5.787938 7.443525 3.728614 5.830111 4.343297 0.000000 2.439504 2.685255 3.398781 1.047274 2.089728 7.647740 8.458146 6.931699 9.199119 9.053705 6.363733 6.274059 4.073799 5.004445 4.898063 3.773160 2.623337 4.303776 4.742174 6.318861 5.598434 5.941259 8.881064 9.049682 10.281820 9.048689 8.799449 10.152149 8.884676 7.153176 7.009374 4.879741 4.660228 2.477868 4.028443 4.811964 0.000000 4.980111 5.134581 6.193736 5.602538 6.297911 2.686932 11.897437 10.587765 11.858604 12.608387 10.610241 9.474998 8.353066 9.582518 8.307023 3.412383 7.417392 2.167804 3.936462 2.191076 1.095977 3.459670 12.619867 11.279517 12.904086 11.536829 12.835132 13.595594 12.086550 11.566568 9.649673 9.850402 7.501171 7.845742 2.515582 5.030354 6.255570 0.000000 4.977961 6.209409 5.063926 5.798145 5.639082 2.687895 9.494198 8.468129 9.318654 9.837524 9.037869 7.098565 7.067436 8.429727 6.298863 3.412267 6.763755 3.936445 2.168141 2.190317 3.459758 1.095972 10.454938 8.469706 10.245680 9.318828 10.200072 10.716115 9.052517 10.115530 6.819509 9.137664 5.259223 7.689297 5.030654 2.519990 6.791600 4.366898 0.000000 6.621527 7.170621 7.464656 7.274723 7.605356 1.016086 12.173631 11.060680 11.855365 12.833592 11.364111 9.856313 9.318111 10.571750 8.926749 4.791126 8.702918 4.054927 4.556061 2.100750 2.658987 3.372202 13.001819 11.123914 12.808600 11.560633 13.238438 13.717526 12.193215 12.355646 9.777550 11.039436 8.045594 9.340569 4.784508 5.522426 8.113583 2.466135 3.701450 0.000000 6.621806 7.503242 7.117549 7.336291 7.396676 1.016076 11.299582 10.306348 10.912320 11.827207 10.808182 9.023909 8.883739 10.172519 8.245332 4.791909 8.488169 4.556022 4.056571 2.100719 3.372068 2.660297 12.211086 10.079240 11.810761 10.732237 12.289747 12.658351 11.094207 11.836762 8.774984 10.792317 7.301993 9.288959 5.520289 4.789611 8.284507 3.700547 2.468151 1.742793 0.000000 0.3980977 0.0991084 0.0863870 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= 251 251 251 251 252 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 11991 LenP2D= 36503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1331.59458553582 -1331.47168151787 0.122904017957 -1332.02888260282 -0.557201084954 -1332.10984841949 -0.080965816673 -1332.26736840209 -0.157519982598 -1332.29574797945 -0.028379577361 -1332.29953266003 -0.003784680582 -1332.30012829104 -0.000595631006 -1332.30016989647 -0.000041605428 -1332.30017317873 -0.000003282268 -1332.30000407747 0.000169101267 -1332.30000387405 0.000000203417 -1332.30000446538 -0.000000591334 -1332.30000471045 -0.000000245063 -1332.30000473859 -0.000000028145 -1332.30000474113 -0.000000002537 -1332.30000474137 -0.000000000239 -1332.30000474140 -0.000000000031 -1332.30000474143 -0.000000000035 -1332.30000474 19 1.328675504494e+03 -6.833373763343e+03 2.316911924894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16376618e-01 2.53709540e+00 -1.65985978e+00 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 16 8 8 7 7 7 6 6 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 0.055263290 0.041825107 -0.084290398 -0.136281707 -0.096141135 -0.065227636 0.049856351 -0.012162846 0.185415969 0.031727669 -0.005618029 -0.018158485 0.002933547 -0.000371896 0.001887543 0.001054853 -0.005208485 0.001202092 0.004392548 -0.000345925 -0.006379190 0.012373130 0.004764391 -0.005832369 0.000832594 0.005004273 -0.001516398 0.004792589 -0.002402327 0.001465925 0.002190485 -0.000303046 -0.004052174 -0.002071050 0.002232360 0.005363337 -0.012083422 -0.010908594 -0.004568560 0.001179484 -0.004652545 -0.003711578 -0.004319058 0.003962422 0.008930128 -0.004925108 0.064208595 -0.017685087 0.011582514 0.009746005 0.002371338 -0.009654661 -0.017389192 -0.006419174 0.013193305 -0.006911193 0.012297258 -0.002527214 0.011905761 -0.003710042 0.004712880 0.005021111 0.003078950 -0.004286531 0.000537882 -0.003023412 -0.005268420 -0.000586774 0.005696241 -0.003283562 -0.000473677 0.006018674 0.006536519 0.003584728 0.000757649 -0.003308454 0.002308464 -0.004655049 0.001151727 -0.005618251 -0.001354880 0.006339160 0.004060803 0.000591033 -0.004044067 0.001039785 0.005364049 0.004361337 0.001222053 -0.003236080 0.000753959 0.001949847 0.004637119 -0.001837610 -0.003157108 -0.004839527 -0.002841369 -0.001691627 0.001179686 -0.006341091 -0.004787099 -0.004886488 0.001859865 0.000129482 0.001439738 -0.002051037 -0.000348975 -0.001268885 -0.009324932 -0.000722561 0.001406554 -0.004917597 0.002215264 -0.003625996 0.003694534 0.004674012 0.001816111 -0.009884291 0.001931758 -0.007336768 0.008468842 0.007477180 0.004858781 0.185415969 0.027049869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.37776547715 -1332.37777352819 -0.000008051039 -1332.37777265768 0.000000870508 -1332.37777359103 -0.000000933350 -1332.37777360554 -0.000000014507 -1332.37777361296 -0.000000007421 -1332.37777361479 -0.000000001832 -1332.37777361492 -0.000000000131 -1332.37777361490 0.000000000019 -1332.37777361 9 1.326677027924e+03 -6.673397800344e+03 2.238568781316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287969 -18.762474 -18.760214 -14.057571 -14.042315 -14.032183 -9.977604 -9.948011 -9.943340 -9.932318 -9.931475 -9.923608 -9.922961 -9.917825 -9.912941 -9.910012 -9.908728 -9.904326 -9.903008 -9.902459 -9.884747 -9.884004 -7.879544 -5.899530 -5.897509 -5.896659 -0.970125 -0.927111 -0.875035 -0.865947 -0.792045 -0.785858 -0.752596 -0.721648 -0.701799 -0.700354 -0.674833 -0.665567 -0.625775 -0.613950 -0.585337 -0.582226 -0.554350 -0.551215 -0.538675 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31.385483 31.469458 31.513707 41.440255 41.448768 191.641547 121.098015 29.118768 29.118986 22.047881 22.046629 22.046814 15.958112 15.953190 15.954538 15.954927 15.954956 15.955124 15.955146 15.954800 15.955602 15.958827 15.954717 15.954667 15.954307 15.954199 15.957178 15.957197 18.406504 17.468457 17.475001 17.476447 2.490446 2.183663 2.853191 1.852160 1.632006 1.526984 1.805874 1.599903 1.876329 1.618280 1.598490 1.693674 2.353678 1.349359 1.615948 1.428719 1.457713 1.802546 1.578742 1.345426 1.243728 1.389601 1.447835 1.625357 1.493946 1.897082 1.593051 1.319708 1.331860 1.250402 1.273989 1.242417 2.305272 1.182532 1.349830 1.356161 1.183849 1.139583 1.429695 1.377332 1.012529 1.378403 1.109475 1.266826 1.273463 1.227485 1.422391 1.266186 2.041584 1.349241 1.747308 1.760502 2.215194 2.180252 1.214251 1.961106 1.525930 1.699037 2.775835 1.874351 2.507881 1.410243 1.371159 2.426469 1.701628 2.578691 2.927862 1.420255 1.395971 1.194328 1.219979 1.721652 1.284902 1.337018 1.480991 1.387328 1.088837 0.998774 1.351740 1.336439 1.310345 1.251220 1.089841 1.430780 1.601194 1.395136 1.454255 1.196799 1.299356 1.016938 1.068964 1.449623 1.019449 1.184940 1.250168 1.226047 1.472384 1.403429 1.243976 1.252938 1.211389 1.364644 1.331895 1.491177 1.378650 1.318098 1.487794 1.453062 1.537695 1.538583 1.537101 1.216290 1.527341 1.944457 1.732204 1.475668 1.538215 1.637152 1.789878 1.591731 1.987728 2.425893 2.070159 1.856537 2.170536 1.978026 2.065349 1.887594 1.943428 2.313994 2.311552 2.016313 2.100633 1.997884 1.686107 2.252362 2.253785 2.366462 2.278009 1.951602 1.828600 1.844087 1.974989 2.054051 2.608443 2.012067 1.730054 1.995824 2.421169 2.375455 2.478669 2.661221 2.703385 2.702671 2.430365 2.286144 2.894656 2.317658 2.566801 2.326446 2.004079 2.277405 2.411881 2.305956 2.352906 2.441356 2.292340 2.735273 2.515498 2.598831 2.716883 2.648217 2.500327 2.690322 3.070730 2.888052 2.913851 2.847783 2.859449 2.906853 2.994299 3.092383 2.972418 3.045654 2.991673 2.955343 2.875481 2.999064 3.030071 3.091250 3.087365 2.694657 2.765162 2.569836 2.702479 2.867328 2.570510 2.800676 2.804346 2.556373 2.782896 2.944434 2.562366 2.901116 2.968596 2.848738 2.856795 3.393292 3.064881 4.586576 3.344702 3.188624 3.597568 4.505247 13.881522 13.811923 13.880241 29.748197 57.409641 57.411354 57.414558 57.409235 57.406654 57.407605 57.405930 57.393204 57.400737 57.397219 57.391025 57.380831 57.397303 57.399228 57.384151 57.382183 80.092974 80.070993 80.048066 105.854605 105.853578 495.399491 1.326677027924D+03 PT9098.800S Fri Jan 5 20:45:08 2018 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 39 40 41 S O O N N N C C 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 1.161933 -0.587834 -0.508388 -0.666175 0.094246 -0.683260 -0.230625 0.575887 -0.708129 -0.705316 -0.479375 -0.404977 0.412420 -0.400277 -0.395350 -0.162690 -0.366607 -0.224513 -0.113885 0.529895 -0.402212 -0.423417 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1.12796 1.15137 1.17466 1.18171 1.19060 1.21207 1.22983 1.24230 1.25875 1.33724 1.35926 1.37703 1.39209 1.43884 1.45471 1.48381 1.49818 1.57119 5.07687 5.08763 5.14518 7.39974 22.25650 22.30930 22.51167 22.51713 22.55523 22.55687 22.58372 22.60987 22.61436 22.62319 22.66861 22.68379 22.68725 22.74243 22.75681 22.79166 31.38548 31.46946 31.51371 41.44025 41.44877 191.64155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28797 -18.76247 -18.76021 -14.05757 -14.04232 -14.03218 -9.97760 -9.94801 -9.94334 -9.93232 -9.93148 -9.92361 -9.92296 -9.91782 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74107 1.22731 0.97849 1.00432 1.15068 0.58662 1.79694 1.79763 1.79570 0.20926 0.20882 0.20903 0.69677 0.71061 0.68549 0.42270 0.45120 0.36753 1.13287 0.85889 0.98013 1.01454 1.02590 1.06613 1.16739 0.40017 0.41817 0.48057 1.13288 0.85887 0.98259 1.01475 1.13770 1.24949 0.86724 0.45907 0.50438 0.30977 1.15973 0.83057 0.86014 0.88298 0.92283 1.01701 0.97505 0.17392 0.27004 0.39768 1.15978 0.83029 0.89052 0.74497 0.87238 1.03818 0.98366 -0.07267 0.25860 0.27432 1.15902 0.83141 0.81175 0.75840 1.10566 0.96226 1.08842 0.39734 0.20067 0.37165 1.17432 0.81409 0.72229 0.61097 0.87279 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0.18136 1.17447 0.81412 0.77370 0.30607 0.83827 0.84320 0.86621 0.00255 -0.08007 -0.05288 1.17432 0.81417 0.74609 0.53627 0.86721 0.89601 0.87006 0.21871 0.07568 0.18697 1.17431 0.81417 0.74576 0.53663 0.85043 0.92016 0.86350 0.15983 0.16693 0.15493 0.51790 0.27398 0.51148 0.27819 0.51090 0.27634 0.51082 0.26137 0.51077 0.26037 0.51092 0.27716 0.51123 0.27616 0.51638 0.25042 0.51673 0.25468 0.51561 0.26205 0.51233 0.22498 0.51292 0.27391 0.50791 0.21534 0.50696 0.21283 0.48496 0.21943 0.51348 0.25622 0.51348 0.25632 0.49394 0.19129 0.49393 0.19119 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 39 40 41 S O O N N N C C 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 0.959814 -0.544769 -0.516746 -0.489953 0.019979 -0.686591 -0.234797 0.558260 -0.692838 -0.689122 -0.464950 -0.390765 0.453532 -0.393130 -0.385039 -0.076816 -0.365322 -0.210869 -0.207205 0.514347 -0.385493 -0.386651 0.208112 0.210337 0.212758 0.227810 0.228858 0.211920 0.212616 0.233202 0.228586 0.222338 0.262688 0.213170 0.276750 0.280212 0.295613 0.230302 0.230197 0.314778 0.314877 0.00000 3.72262861e-01 2.61861130e+00 -1.16603382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9462 6.6558 -2.9638 7.3471 -115.7946 -118.9661 -139.8217 -35.1203 10.4580 12.2730 9.0662 5.8947 -14.9609 -35.1203 10.4580 12.2730 37.2901 113.7336 -10.1259 -56.8518 175.9385 -68.4790 5.6915 9.7597 -23.1765 19.1038 -12043.9183 -2221.1148 -885.4953 -592.8022 285.0941 -460.7991 -9.0628 -39.3884 -46.2666 -2273.3839 -2271.8492 -559.6823 -88.2793 30.2447 -0.7596 0 -1332.3777736 6.603E-9 3.601E-6 6.7404949,4.3825715,-11.1230664,-26.1110793,7.7752659,9.1246503 C01 [X(C16H19N3O2S1)] 0.3722629 2.6186113 -1.1660338 @ -0.000017028 0.000008860 -0.000013982 0.000003275 0.000000224 0.000001716 0.000004166 -0.000001444 0.000023759 0.000008053 0.000003234 -0.000003584 -0.000007325 0.000000289 -0.000001815 -0.000000281 -0.000000473 -0.000001909 -0.000001701 -0.000001347 -0.000000861 0.000001514 0.000000116 0.000001424 -0.000000022 0.000000553 -0.000000904 0.000000174 0.000001755 0.000000748 -0.000000003 -0.000000143 0.000000691 -0.000000597 0.000000102 0.000000084 -0.000001458 -0.000001641 0.000001422 0.000000685 -0.000000639 0.000001410 0.000000480 0.000000808 0.000000393 0.000006218 -0.000008934 0.000002033 0.000005967 -0.000003872 0.000000146 -0.000002306 0.000000607 0.000001718 0.000000048 0.000001111 -0.000003352 0.000000828 -0.000000460 -0.000002173 -0.000000284 -0.000000917 -0.000001262 -0.000000020 0.000000785 -0.000000383 0.000000293 0.000000061 0.000000163 -0.000000081 0.000000147 -0.000001556 -0.000000029 0.000000081 -0.000001334 0.000000041 -0.000000476 -0.000001034 0.000000112 0.000001494 0.000000739 -0.000000312 0.000001018 -0.000000241 0.000000198 0.000001612 -0.000000382 -0.000000126 -0.000000827 0.000001080 -0.000000187 0.000000813 -0.000000848 0.000000072 -0.000000878 0.000001514 0.000000074 0.000000555 -0.000000047 -0.000000889 -0.000000226 0.000001895 0.000000438 -0.000001144 0.000000294 -0.000000182 0.000001757 0.000000333 0.000000032 -0.000001558 0.000001975 0.000000199 -0.000001183 -0.000000793 0.000000021 0.000000684 -0.000001938 0.000000056 -0.000000594 -0.000002229 -0.000000114 0.000000090 -0.000002910 298.2550999999998 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000229228 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4607.inp" -scrdir="/scratch/" chk=000229228-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 000229228 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 32 16 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 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 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| 0.000172 0.000043 0.091183 0.026629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.7741992284 266 616 266 84 84 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 41 41 41 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 0 0 0 298.2550999999998 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629993 0.000000 1.627058 2.854500 0.000000 1.955464 2.760583 2.959178 0.000000 2.782142 3.968894 3.185207 1.363852 0.000000 6.041505 6.777117 6.731480 6.749934 6.967293 0.000000 9.193031 10.561488 8.756092 8.012006 6.671224 11.392717 0.000000 7.744472 9.073752 7.404700 6.496884 5.166404 10.299007 1.530017 0.000000 9.760810 11.194785 9.415061 8.625461 7.288124 11.098210 1.552250 2.553589 0.000000 9.569107 10.976609 8.875345 8.618480 7.274520 11.982055 1.553222 2.545656 2.555477 0.000000 7.599927 8.751806 7.436972 6.109590 4.891434 10.672343 2.564066 1.417274 3.655852 3.609960 0.000000 6.704123 8.144848 6.296721 5.684323 4.320854 9.048619 2.574800 1.424334 3.150470 3.173162 2.434477 0.000000 5.155095 6.335999 5.139098 3.690975 2.433338 8.632111 4.398647 2.868691 5.189647 5.162384 2.460442 2.456314 0.000000 6.432050 7.475309 6.432411 4.826223 3.706136 9.922815 3.866650 2.463459 4.839865 4.792564 1.410742 2.814466 1.421206 0.000000 5.346932 6.759335 5.072533 4.281383 2.917952 8.145982 3.870825 2.466740 4.464494 4.468669 2.819438 1.404499 1.425308 2.445636 0.000000 1.852575 2.860409 2.826875 2.966386 3.522641 4.189035 9.509139 8.133997 9.789710 9.978406 8.185944 6.954166 5.776905 7.136980 5.681886 0.000000 4.004050 5.006736 4.289600 2.335317 1.321093 8.087892 5.863791 4.333982 6.619419 6.579453 3.792058 3.810706 1.465723 2.492331 2.530756 4.826591 0.000000 2.812414 3.154961 4.092232 3.637503 4.426857 3.727327 10.509715 9.119235 10.705589 11.108369 9.079663 8.003083 6.689441 7.975114 6.724312 1.407288 5.642825 0.000000 2.809892 4.104962 3.088854 3.808024 3.893042 3.727963 9.021294 7.766781 9.175809 9.392319 8.061054 6.463398 5.791858 7.202308 5.350765 1.406850 5.158484 2.472137 0.000000 4.652619 5.433876 5.389565 5.429908 5.715929 1.388900 10.622695 9.430855 10.498041 11.183925 9.718908 8.177296 7.548493 8.877574 7.152981 2.800135 6.896252 2.460903 2.460713 0.000000 4.118746 4.536783 5.216668 4.851544 5.448781 2.445645 11.028344 9.721834 11.033855 11.666420 9.805288 8.558873 7.518076 8.804665 7.389898 2.415123 6.629105 1.404167 2.840503 1.429939 0.000000 4.117358 5.240838 4.475544 4.980306 5.025654 2.446111 9.623780 8.469100 9.560131 10.050150 8.872410 7.143516 6.733618 8.112694 6.169404 2.415096 6.222806 2.840482 1.404589 1.429169 2.465931 0.000000 9.857103 11.140244 9.490638 8.535247 7.236999 12.257809 1.108917 2.142843 2.163120 2.163979 2.596090 3.456584 4.848167 4.005368 4.609521 10.268372 6.279828 11.221924 9.883740 11.467197 11.786994 10.523778 0.000000 9.339840 10.842653 8.936665 8.380363 7.042588 10.332059 2.207083 2.849500 1.105930 2.829172 4.141978 2.916033 5.188957 5.141584 4.208313 9.233455 6.562788 10.177102 8.496571 9.783925 10.428170 8.799588 3.096518 0.000000 10.834647 12.278257 10.434640 9.720653 8.378904 12.047491 2.197824 3.510187 1.105892 2.788654 4.542516 4.182698 6.250499 5.814516 5.532077 10.857775 7.693102 11.783183 10.200192 11.498090 12.081002 10.546335 2.498705 1.785982 0.000000 9.747609 11.126550 9.585807 8.478586 7.191516 10.870941 2.207230 2.800468 1.104744 3.524659 3.612050 3.438148 5.115600 4.698616 4.561578 9.700918 6.480489 10.498717 9.169271 10.310130 10.783096 9.496307 2.520501 1.786484 1.792819 0.000000 9.423111 10.754121 8.665263 8.472709 7.174179 12.383113 2.207954 2.791067 3.524243 1.104698 3.533720 3.479431 5.073194 4.617893 4.574791 10.032590 6.415723 11.200521 9.545452 11.487903 11.877386 10.335185 2.518220 3.851841 3.799935 4.383277 0.000000 10.660302 12.078280 9.946872 9.714249 8.366669 12.864275 2.199919 3.505522 2.786186 1.105986 4.509003 4.198219 6.228705 5.777924 5.534340 11.026186 7.659519 12.149086 10.392390 12.125509 12.660101 10.989534 2.504499 3.156189 2.561813 3.800964 1.792943 0.000000 9.120757 10.597353 8.332647 8.361938 7.017134 11.304849 2.205811 2.834428 2.832246 1.105899 4.091597 2.932568 5.150033 5.085454 4.202881 9.431476 6.509923 10.606745 8.730366 10.536549 11.112061 9.342293 3.095839 2.657013 3.168140 3.851768 1.785723 1.787644 0.000000 8.565406 9.636415 8.431219 6.998269 5.847420 11.690985 2.761446 2.175309 3.891344 3.829290 1.097037 3.431356 3.449991 2.172827 3.916467 9.207958 4.664014 10.058837 9.132554 10.750733 10.796569 9.941051 2.327058 4.612566 4.593175 3.788663 3.677920 4.545854 4.551455 0.000000 7.105831 8.633989 6.567369 6.325964 4.980718 8.920198 2.780115 2.183946 3.003330 3.062302 3.431518 1.096804 3.444119 3.911230 2.162270 7.177175 4.690242 8.268598 6.481117 8.146740 8.702722 7.030802 3.835528 2.419557 3.938611 3.490616 3.583499 3.979867 2.488403 4.342422 0.000000 6.659301 7.495541 6.812482 4.911955 4.018603 10.456042 4.739029 3.452901 5.740344 5.679484 2.175760 3.911998 2.182478 1.097545 3.442762 7.504598 2.700900 8.235184 7.757808 9.373410 9.142408 8.715591 4.678942 6.140159 6.664951 5.508434 5.401498 6.616306 6.071249 2.497627 5.008770 0.000000 4.628931 6.148196 4.293607 3.888318 2.594838 7.222162 4.755413 3.462864 5.184796 5.200536 3.914108 2.181900 2.171438 3.431693 1.094756 4.795214 2.740943 5.910574 4.330602 6.212500 6.532917 5.151221 5.589174 4.726027 6.237373 5.311358 5.344627 6.248176 4.734356 5.011113 2.504409 4.339616 0.000000 4.444086 5.124194 4.905053 2.609210 2.121855 8.806491 6.424053 4.921036 7.264042 7.202654 4.084961 4.657516 2.201921 2.676735 3.500018 5.438950 1.108219 6.093543 5.981027 7.599917 7.155737 7.060169 6.672581 7.341259 8.310712 7.052239 6.948024 8.258919 7.267101 4.761732 5.620843 2.412940 3.834415 0.000000 2.927693 2.709762 4.420581 3.601546 4.648711 4.624400 11.023369 9.578980 11.305889 11.667094 9.384426 8.558908 6.979507 8.181969 7.222448 2.175855 5.777825 1.094596 3.455674 3.461006 2.182727 3.934706 11.660748 10.858815 12.399689 11.057991 11.690680 12.729261 11.238892 10.309347 8.936047 8.299267 6.508505 6.035422 0.000000 2.918965 4.408068 2.617953 3.894588 3.711148 4.627483 8.390037 7.182397 8.622649 8.617557 7.572223 5.838144 5.383949 6.803300 4.794544 2.172607 4.914160 3.453775 1.094382 3.462147 3.934425 2.185587 9.289628 7.921380 9.621497 8.735207 8.734370 9.613082 7.907079 8.659684 5.787938 7.443525 3.728615 5.830111 4.343296 0.000000 2.439504 2.685255 3.398782 1.047274 2.089728 7.647740 8.458147 6.931700 9.199120 9.053705 6.363733 6.274059 4.073799 5.004445 4.898063 3.773160 2.623337 4.303776 4.742175 6.318861 5.598434 5.941259 8.881064 9.049682 10.281820 9.048689 8.799449 10.152149 8.884677 7.153177 7.009374 4.879741 4.660228 2.477868 4.028443 4.811964 0.000000 4.980111 5.134580 6.193736 5.602538 6.297911 2.686933 11.897438 10.587766 11.858604 12.608387 10.610241 9.474999 8.353067 9.582518 8.307023 3.412383 7.417392 2.167804 3.936462 2.191076 1.095977 3.459671 12.619867 11.279518 12.904087 11.536829 12.835133 13.595595 12.086551 11.566569 9.649673 9.850403 7.501172 7.845742 2.515582 5.030354 6.255570 0.000000 4.977960 6.209409 5.063926 5.798144 5.639082 2.687895 9.494198 8.468129 9.318654 9.837523 9.037868 7.098565 7.067436 8.429727 6.298863 3.412267 6.763755 3.936445 2.168140 2.190317 3.459758 1.095971 10.454938 8.469706 10.245680 9.318827 10.200072 10.716115 9.052516 10.115530 6.819508 9.137664 5.259223 7.689297 5.030653 2.519990 6.791600 4.366898 0.000000 6.621527 7.170620 7.464656 7.274723 7.605356 1.016086 12.173631 11.060679 11.855365 12.833592 11.364110 9.856312 9.318111 10.571750 8.926749 4.791126 8.702918 4.054928 4.556060 2.100750 2.658987 3.372202 13.001819 11.123914 12.808600 11.560632 13.238438 13.717526 12.193214 12.355646 9.777550 11.039436 8.045594 9.340568 4.784508 5.522426 8.113583 2.466135 3.701449 0.000000 6.621805 7.503241 7.117549 7.336291 7.396675 1.016076 11.299582 10.306348 10.912320 11.827207 10.808181 9.023909 8.883739 10.172518 8.245331 4.791908 8.488168 4.556022 4.056570 2.100719 3.372068 2.660297 12.211086 10.079240 11.810762 10.732237 12.289748 12.658352 11.094208 11.836762 8.774983 10.792317 7.301993 9.288959 5.520288 4.789610 8.284507 3.700547 2.468151 1.742792 0.000000 C16H19N3O2S 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 0 0 0 298.2550999999998 AuxInfo=1/0/N:9,10,14,15,11,12,21,22,18,19,17,7,13,8,20,16,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s7;s7;s8;s8;;s11s13;s12s13;s1;s5s13;s16;s16;s6;s18s20;s19s20;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s19;s4;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3980978 0.0991084 0.0863870 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= 15225 NPrTT= 76763 LenC2= 11991 LenP2D= 36503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1331.63981537654 -1331.13170533122 0.508110045326 -1331.63293771648 -0.501232385261 -1330.67017128677 0.962766429709 -1332.07835450748 -1.408183220710 -1332.19136304178 -0.113008534296 -1332.36358525263 -0.172222210857 -1332.37016040513 -0.006575152499 -1332.37708091521 -0.006920510074 -1332.37762605598 -0.000545140775 -1332.37771664208 -0.000090586100 -1332.37773125483 -0.000014612749 -1332.37777821490 -0.000046960067 -1332.37777540944 0.000002805458 -1332.37777881882 -0.000003409385 -1332.37777877477 0.000000044055 -1332.37777894117 -0.000000166399 -1332.37777897072 -0.000000029551 -1332.37777897554 -0.000000004821 -1332.37777897588 -0.000000000342 -1332.37777897594 -0.000000000056 -1332.37777897592 0.000000000020 -1332.37777898 22 1.326676953304e+03 -6.673397559147e+03 2.238568627639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062491. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.19D+03 2.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.63D+02 2.94D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.49D+00 1.26D-01. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.01D-04 2.79D-03. 87 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.41D-07 2.98D-05. 12 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.73D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.45D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.017 2.207 253.523 10.454 18.051 167.129 706.649 42.811 509.310 27.906 61.736 372.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3367.100S Fri Jan 5 21:07:03 2018 -88.28797 -18.76248 -18.76021 -14.05758 -14.04230 -14.03219 -9.97761 -9.94802 -9.94334 -9.93232 -9.93148 -9.92361 -9.92296 -9.91783 -9.91293 -9.91001 -9.90874 -9.90433 -9.90302 -9.90246 -9.88476 -9.88401 -7.87954 -5.89953 -5.89751 -5.89666 -0.97012 -0.92711 -0.87503 -0.86595 -0.79205 -0.78586 -0.75259 -0.72165 -0.70180 -0.70035 -0.67483 -0.66557 -0.62577 -0.61396 -0.58534 -0.58223 -0.55435 -0.55122 -0.53867 -0.50545 -0.50009 -0.49662 -0.47776 -0.47307 -0.45174 -0.43473 -0.41837 -0.41259 -0.41007 -0.40433 -0.39813 -0.38724 -0.38528 -0.37668 -0.37025 -0.36898 -0.36683 -0.36404 -0.35744 -0.34265 -0.33861 -0.32660 -0.31899 -0.30617 -0.30063 -0.29771 -0.28673 -0.28203 -0.26412 -0.24859 -0.24676 -0.24401 -0.23725 -0.23322 -0.22656 -0.22564 -0.19944 -0.18678 -0.10049 -0.06752 -0.06418 -0.05537 -0.03710 -0.01335 0.00401 0.01684 0.02264 0.04284 0.07237 0.08666 0.08781 0.08826 0.09702 0.09973 0.10395 0.10589 0.11047 0.11225 0.13256 0.13462 0.14252 0.14334 0.15234 0.15404 0.16006 0.16786 0.16884 0.17576 0.17877 0.18760 0.19370 0.20312 0.20600 0.21698 0.21846 0.21980 0.22397 0.24817 0.25416 0.26086 0.26360 0.26813 0.26980 0.28147 0.28824 0.29159 0.29920 0.30862 0.31680 0.31758 0.32289 0.32774 0.32856 0.33391 0.34115 0.34844 0.35374 0.35651 0.36596 0.37067 0.37332 0.38099 0.38408 0.39074 0.39168 0.39430 0.39872 0.40381 0.40937 0.41772 0.41993 0.42163 0.42768 0.43647 0.43824 0.44532 0.44931 0.45770 0.46157 0.46921 0.47472 0.48420 0.49433 0.49970 0.51520 0.52325 0.53274 0.53849 0.56892 0.59131 0.60278 0.60842 0.60969 0.61204 0.61728 0.63048 0.64000 0.64331 0.65341 0.65789 0.67470 0.68642 0.70378 0.70887 0.73092 0.73307 0.76767 0.77913 0.78194 0.78975 0.79986 0.82189 0.83955 0.85152 0.88470 0.88671 0.90115 0.91844 0.92316 0.94062 0.94764 0.95239 0.96259 0.97851 0.99325 1.01084 1.01386 1.02243 1.03241 1.04519 1.06426 1.07770 1.08697 1.10729 1.10962 1.11847 1.12795 1.15132 1.17463 1.18168 1.19059 1.21207 1.22982 1.24230 1.25873 1.33722 1.35925 1.37702 1.39208 1.43882 1.45472 1.48381 1.49819 1.57119 5.07684 5.08765 5.14522 7.39976 22.25649 22.30930 22.51167 22.51713 22.55523 22.55686 22.58372 22.60986 22.61435 22.62318 22.66861 22.68379 22.68724 22.74242 22.75680 22.79166 31.38548 31.46945 31.51372 41.44025 41.44877 191.64155 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 39 40 41 S O O N N N C C 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 0.959792 -0.544747 -0.516728 -0.489964 0.019967 -0.686534 -0.235012 0.558724 -0.692934 -0.689080 -0.465044 -0.390930 0.453534 -0.393062 -0.385223 -0.077054 -0.365206 -0.210739 -0.207083 0.514232 -0.385437 -0.386649 0.208139 0.210356 0.212804 0.227845 0.228851 0.211933 0.212601 0.233204 0.228562 0.222332 0.262732 0.213144 0.276752 0.280166 0.295614 0.230289 0.230198 0.314777 0.314877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C C C C C C C C C C 0.959792 -0.544747 -0.516728 -0.194350 0.019967 -0.056880 -0.026873 0.558724 -0.041929 -0.035694 -0.231840 -0.162367 0.453534 -0.170730 -0.122490 -0.077054 -0.152062 0.066013 0.073083 0.514232 -0.155148 -0.156452 0.00000 2.63296726e-01 2.52819270e+00 -1.37662340e+00 3.96017113e+02 2.20696266e+00 2.53522923e+02 1.04538963e+01 1.80512092e+01 1.67129001e+02 -13.3704 -4.5041 -2.4724 -0.0006 0.0012 0.0016 10.7258 11.4039 28.1369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1937 10.8771 28.1046 36.8679 42.3422 49.1945 85.7116 107.5450 128.8171 142.2650 151.4696 186.2065 201.7101 212.1540 218.0446 231.8061 246.6408 264.1147 280.6210 292.4214 301.9434 339.2875 382.6045 397.1239 401.7124 404.3384 409.0595 413.2347 425.6659 432.4565 440.0475 488.2614 508.4511 521.9612 557.7000 582.4620 603.5217 622.7226 633.7716 719.5755 722.8637 751.2016 754.6611 801.5204 814.9242 815.8012 834.6336 837.6648 855.3387 862.2504 887.8178 916.8387 920.4892 948.5966 955.4593 956.7043 964.9427 967.5431 982.2614 987.4802 1007.8932 1021.9764 1028.6029 1050.4543 1055.0504 1109.1235 1113.3450 1131.0106 1155.3047 1183.2695 1186.0543 1222.2385 1241.6806 1272.5827 1291.7033 1300.4668 1307.0001 1322.3932 1329.8904 1374.5731 1376.4619 1393.7349 1398.6743 1400.9012 1416.7550 1436.5225 1466.1904 1467.4122 1478.5073 1484.6563 1490.3298 1505.0381 1550.7156 1580.9258 1586.1162 1614.9798 1618.8625 1648.3680 2974.8184 2976.8713 2979.8009 2988.8449 3067.7754 3074.2107 3078.6231 3082.6058 3110.4955 3121.5697 3134.7716 3134.8850 3136.9845 3159.4574 3164.3716 3168.4550 3207.8890 3562.7075 3701.6916 3.3942 4.9653 4.0762 3.7621 4.1052 5.1972 5.6052 5.7605 5.4285 5.2106 7.2424 4.5199 3.1968 1.1877 3.0848 6.7684 1.4333 2.5244 3.6842 5.2512 5.0386 4.6859 3.6550 9.8213 3.0814 3.2167 1.0148 2.9611 1.8780 2.8207 3.0274 3.1212 3.9161 2.7603 2.4103 3.3205 6.0218 6.9091 6.8820 2.8371 2.7270 3.0914 2.6142 6.9255 6.8429 1.2819 1.8531 1.3904 1.4006 3.6046 2.5884 1.2752 1.4092 12.5389 1.3572 1.4490 1.4354 1.3799 4.8346 1.3706 3.0170 1.4441 4.4232 1.5426 2.5794 2.5257 1.5477 1.1925 1.7395 1.1160 1.1150 1.8804 1.8930 1.2599 1.6070 1.2911 1.3153 2.6175 1.7492 1.9723 1.1923 1.3181 2.2266 5.4884 3.0407 3.8014 1.0468 1.0489 1.0486 1.1318 2.9594 2.4003 6.7882 5.9126 7.4161 4.7876 6.3506 1.2276 1.0348 1.0355 1.0840 1.0873 1.0999 1.0992 1.1006 1.0998 1.0868 1.0887 1.0963 1.0894 1.0892 1.0951 1.0957 1.0962 1.0739 1.0452 1.1040 0.0001 0.0003 0.0019 0.0030 0.0043 0.0074 0.0243 0.0393 0.0531 0.0621 0.0979 0.0923 0.0766 0.0315 0.0864 0.2143 0.0514 0.1038 0.1709 0.2646 0.2707 0.3178 0.3152 0.9126 0.2930 0.3099 0.1000 0.2979 0.2005 0.3108 0.3454 0.4384 0.5965 0.4431 0.4417 0.6637 1.2923 1.5786 1.6287 0.8655 0.8395 1.0278 0.8772 2.6214 2.6775 0.5027 0.7606 0.5748 0.6037 1.5790 1.2021 0.6316 0.7035 6.6477 0.7300 0.7814 0.7875 0.7611 2.7483 0.7875 1.8058 0.8886 2.7573 1.0029 1.6917 1.8306 1.1303 0.8987 1.3680 0.9206 0.9241 1.6551 1.7196 1.2021 1.5798 1.2865 1.3238 2.6969 1.8227 2.1956 1.3310 1.5085 2.5664 6.3462 3.5959 4.6219 1.3259 1.3307 1.3506 1.4699 3.8728 3.2034 9.6177 8.7066 10.9924 7.3571 9.8059 1.9652 5.3953 5.4066 5.6707 5.7228 6.0990 6.1205 6.1458 6.1576 6.1954 6.2503 6.3475 6.3076 6.3153 6.4404 6.4640 6.4840 6.5111 7.8166 8.9129 1.1793 1.3126 0.1506 0.2682 0.9798 1.4900 1.0768 2.8041 0.0881 0.6478 3.2067 11.7349 0.3160 2.7805 26.4996 11.1550 0.2597 10.0779 3.3293 7.8225 23.4353 2.9250 21.5975 67.3364 1.3264 3.5324 0.1903 0.2026 90.6277 49.0682 308.4122 39.8656 53.4017 30.8197 29.8540 1.7777 13.7980 0.2659 3.0273 20.4846 84.1164 58.0414 235.3512 40.6863 82.7045 4.2891 76.3004 21.2592 17.8673 62.7000 3.4559 3.6179 34.0499 55.6955 0.4133 0.0372 2.3860 0.8109 5.7473 0.6342 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