Gaussian 09 GINC-KIMIK2077 CBGUSER 000298573 EM64L-G09RevD.01 19-Apr-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 288.2783999999998 0 1 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32559.inp" -scrdir="/scratch/" chk=000298573.chk nprocshared=4 mem=3GB #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 000298573 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 32 16 12 12 12 12 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 31.9720718 15.9949146 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 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 0 0 0 0 0 0 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 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 4 15 3 29 4 5 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 16 30 17 31 16 32 17 33 18 19 34 35 20 36 21 37 22 38 22 39 40 1.8137 1.7661 1.4455 0.9804 1.5357 1.529 1.5221 1.1089 1.1041 1.4036 1.3999 1.4028 1.4009 1.3962 1.093 1.3971 1.0884 1.3991 1.0885 1.3981 1.0926 1.3992 1.0888 1.399 1.0881 1.3976 1.0887 1.3979 1.0883 1.396 1.396 1.0885 1.088 1.3994 1.0902 1.3989 1.0947 1.3994 1.0884 1.3994 1.0885 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 2 4 4 5 1 1 1 3 3 23 3 3 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 18 11 11 13 12 12 14 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 29 4 5 6 5 6 6 3 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 103.6371 110.4932 108.1336 107.746 105.5239 112.6698 111.6237 110.7747 109.8263 106.2957 111.1031 111.1119 111.6084 106.7338 118.0871 122.3845 119.518 119.7079 120.4401 119.8511 120.3127 119.2389 120.4476 119.9429 120.3368 119.7185 120.0707 120.8175 119.1115 119.9776 119.5693 120.4527 120.0306 119.9251 120.0437 120.1819 119.8407 119.9774 120.2581 119.7638 119.978 120.1684 119.7752 120.056 119.1362 119.3019 121.4416 119.8055 120.0723 120.1219 119.8778 120.0315 120.0907 119.0703 120.7552 120.1732 119.1414 120.227 120.6303 120.0702 119.9085 120.021 120.0266 119.9148 120.0583 120.2499 119.8673 119.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 15 15 15 4 4 29 29 29 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 1 1 19 19 1 1 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 39 1 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 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 18 19 4 5 6 1 23 24 1 23 24 1 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 93.1648 -146.5495 -30.8046 92.1296 -91.7997 -62.3805 59.6677 178.0538 -55.484 -172.8029 68.1906 -174.4555 68.2255 -50.781 60.1596 -57.1594 -176.1659 35.0747 -146.1039 154.2718 -26.9068 -79.8836 98.9378 -169.0838 11.2692 73.6849 -105.9621 -52.7428 127.6102 179.5973 -0.0768 0.7411 -178.933 -179.5011 0.2735 -0.696 179.0785 -179.4489 1.0531 0.2002 -179.2978 179.5257 -0.2604 -0.1208 -179.9069 -0.3005 179.9862 179.3696 -0.3436 -0.1154 179.9503 179.3857 -0.5486 0.2134 -179.8977 -179.565 0.3239 -0.0437 -179.8283 179.7404 -0.0442 -0.1873 -179.9641 179.5256 -0.2512 -0.0491 179.9272 179.8851 -0.1386 0.2312 -179.9922 -179.6575 0.1191 0.1289 -179.8475 179.9129 -0.0635 176.0836 -3.507 0.1001 -179.4906 -176.0597 4.352 -0.0826 -179.6709 -0.0674 -179.8592 179.5257 -0.2661 0.0324 179.8095 179.619 -0.6039 0.0193 -179.8478 179.8109 -0.0562 -0.0015 179.8655 -179.7784 0.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13121 LenP2D= 41230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00353 0.00490 0.00673 0.01042 0.01373 0.01439 0.01492 0.01998 0.02023 0.02063 0.02082 0.02088 0.02094 0.02097 0.02098 0.02100 0.02102 0.02104 0.02107 0.02109 0.02110 0.02112 0.02112 0.02115 0.02116 0.02117 0.02118 0.02123 0.02131 0.02138 0.02183 0.02321 0.04908 0.05241 0.05994 0.07790 0.08404 0.11736 0.13335 0.15565 0.15896 0.15968 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16025 0.16046 0.16055 0.16668 0.17087 0.18082 0.19950 0.21724 0.22000 0.22004 0.22009 0.22018 0.22094 0.22384 0.23341 0.23523 0.24070 0.24724 0.25514 0.26760 0.27722 0.29600 0.30921 0.31054 0.32745 0.33383 0.34064 0.34481 0.34578 0.34783 0.34920 0.34949 0.34967 0.34984 0.34989 0.34997 0.35001 0.35020 0.35039 0.35057 0.35199 0.36638 0.38875 0.41643 0.41707 0.41728 0.41769 0.42001 0.42077 0.44988 0.45406 0.45637 0.45728 0.45781 0.45842 0.45875 0.45938 0.46059 0.46226 0.46323 0.50804 0.52121 RFO step: Lambda=-1.04081192D-07. 1 2 0.00153680 0.00000097 0.00000057 0.00000007 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 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 D97 D98 D99 D100 D101 3.58289 3.49722 2.79637 1.87417 2.94905 2.92652 2.91022 2.08324 2.08719 2.68371 2.67934 2.67848 2.67553 2.66483 2.06865 2.66894 2.07156 2.67361 2.06986 2.67041 2.06393 2.67492 2.07101 2.67247 2.07109 2.66783 2.07116 2.67100 2.07125 2.67579 2.67431 2.07070 2.07114 2.67274 2.07068 2.67378 2.06771 2.67384 2.07066 2.67335 2.07056 2.07062 1.74861 1.89668 1.91637 1.89788 1.84581 1.93243 1.92676 1.94239 2.00404 1.82761 1.86171 1.92749 1.93557 1.90191 2.05715 2.15604 2.06986 2.10058 2.10150 2.07985 2.10817 2.06962 2.10540 2.10326 2.09343 2.08628 2.10593 2.10670 2.07055 2.09941 2.07132 2.11243 2.09860 2.09052 2.09406 2.09716 2.08997 2.09601 2.09955 2.08840 2.09523 2.10133 2.08811 2.09374 2.09829 2.08650 2.09703 2.08425 2.10013 2.09880 2.08532 2.09821 2.09965 2.09199 2.08895 2.10208 2.09027 2.08417 2.10872 2.09692 2.08909 2.09705 2.09866 2.08774 2.09677 2.09134 2.09551 2.09632 1.58167 -2.58475 -0.57003 1.28014 -1.91731 -0.95343 1.16332 -3.03223 -0.87569 -2.93693 1.23601 -2.97156 1.25039 -0.85986 1.15269 -0.90855 -3.01879 0.69785 -2.46200 2.80474 -0.35512 -1.32853 1.79480 -2.77820 0.41754 1.43306 -1.65439 -0.72010 2.47563 3.12842 -0.01582 0.00416 -3.14008 -3.12841 0.01258 -0.00520 3.13579 -3.08608 0.07786 0.00204 -3.11721 3.09337 -0.05584 0.00528 3.13925 -0.00095 -3.14103 -3.13985 0.00326 -0.00517 -3.13734 3.11417 -0.01800 0.00305 -3.13936 -3.13795 0.00282 -0.00953 3.13742 3.13986 0.00363 -0.00129 3.14094 3.13879 -0.00217 0.00096 -3.13656 3.13310 -0.00442 0.00025 3.14121 -3.14052 0.00044 0.00636 -3.13931 -3.14061 -0.00309 3.10014 -0.02199 0.01475 -3.10738 -3.08577 0.06350 0.00000 -3.13392 -0.01751 3.14081 3.10447 -0.02039 -0.01207 3.13774 3.12174 -0.01164 0.00551 -3.13100 3.13030 -0.00622 0.00933 -3.13735 -3.14052 -0.00401 0.00008 0.00004 -0.00005 -0.00003 0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00008 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 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0.00001 0.00003 -0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00009 0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00083 -0.00093 -0.00101 0.00008 -0.00021 0.00109 0.00101 0.00092 0.00012 0.00024 0.00029 0.00022 0.00034 0.00038 0.00025 0.00037 0.00041 -0.00052 -0.00032 -0.00053 -0.00033 -0.00047 -0.00027 -0.00039 -0.00061 -0.00054 -0.00076 -0.00050 -0.00072 -0.00002 0.00007 -0.00021 -0.00012 0.00003 0.00002 0.00023 0.00022 -0.00012 -0.00015 0.00010 0.00007 0.00023 0.00035 0.00001 0.00013 0.00007 0.00005 -0.00003 -0.00004 -0.00014 -0.00007 -0.00012 -0.00004 -0.00012 -0.00008 -0.00011 -0.00007 -0.00008 -0.00013 -0.00020 -0.00025 0.00005 0.00000 0.00007 0.00002 0.00008 0.00019 0.00000 0.00011 -0.00003 0.00002 -0.00007 -0.00002 0.00003 -0.00008 0.00008 -0.00002 -0.00012 0.00000 0.00018 0.00030 0.00009 0.00011 -0.00021 -0.00018 -0.00005 -0.00009 -0.00017 -0.00021 0.00009 0.00001 0.00007 -0.00001 -0.00006 -0.00008 -0.00002 -0.00004 0.00004 0.00006 0.00012 0.00014 0.00035 0.00022 -0.00015 -0.00006 0.00000 -0.00002 0.00014 -0.00002 0.00001 -0.00007 -0.00001 0.00003 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00025 0.00012 0.00009 -0.00015 0.00022 -0.00007 0.00012 -0.00020 -0.00001 0.00005 -0.00009 -0.00007 0.00019 -0.00008 0.00014 -0.00020 0.00006 -0.00020 0.00023 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00006 0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00012 0.00001 0.00010 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00007 0.00002 0.00005 -0.00006 0.00001 0.00006 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00004 -0.00001 -0.00067 -0.00073 -0.00084 0.00212 0.00202 0.00029 0.00017 -0.00002 -0.00009 -0.00010 -0.00007 0.00009 0.00008 0.00010 0.00030 0.00029 0.00032 0.00134 0.00156 0.00131 0.00152 0.00127 0.00149 -0.00106 -0.00146 -0.00136 -0.00175 -0.00121 -0.00161 0.00007 0.00015 -0.00013 -0.00005 -0.00009 -0.00006 0.00013 0.00016 -0.00029 -0.00032 0.00011 0.00008 0.00037 0.00048 -0.00001 0.00009 0.00006 0.00002 -0.00002 -0.00005 -0.00013 -0.00009 -0.00010 -0.00006 -0.00005 -0.00004 -0.00009 -0.00007 -0.00006 -0.00012 -0.00017 -0.00023 0.00002 0.00001 0.00005 0.00005 0.00006 0.00015 0.00002 0.00011 -0.00002 -0.00002 -0.00004 -0.00003 0.00004 -0.00006 0.00009 0.00000 0.00008 0.00009 0.00018 0.00020 -0.00017 -0.00015 -0.00027 -0.00026 0.00002 -0.00008 0.00000 -0.00009 0.00017 0.00002 0.00015 0.00000 -0.00012 -0.00011 -0.00003 -0.00002 0.00003 0.00002 0.00018 0.00017 3.58324 3.49744 2.79622 1.87411 2.94905 2.92650 2.91036 2.08321 2.08720 2.68363 2.67932 2.67851 2.67548 2.66484 2.06865 2.66892 2.07155 2.67358 2.06986 2.67042 2.06392 2.67490 2.07100 2.67247 2.07108 2.66784 2.07115 2.67096 2.07123 2.67574 2.67429 2.07069 2.07113 2.67278 2.07063 2.67380 2.06767 2.67380 2.07066 2.67333 2.07056 2.07062 1.74885 1.89680 1.91646 1.89774 1.84603 1.93236 1.92688 1.94219 2.00403 1.82766 1.86161 1.92742 1.93576 1.90183 2.05729 2.15584 2.06992 2.10038 2.10173 2.07984 2.10813 2.06968 2.10538 2.10326 2.09346 2.08626 2.10591 2.10664 2.07063 2.09943 2.07130 2.11244 2.09860 2.09049 2.09410 2.09716 2.09000 2.09599 2.09952 2.08845 2.09521 2.10132 2.08810 2.09375 2.09817 2.08651 2.09714 2.08428 2.10015 2.09876 2.08533 2.09820 2.09965 2.09192 2.08897 2.10213 2.09021 2.08418 2.10878 2.09691 2.08914 2.09701 2.09864 2.08778 2.09673 2.09138 2.09548 2.09632 1.58100 -2.58548 -0.57087 1.28227 -1.91529 -0.95313 1.16349 -3.03225 -0.87578 -2.93703 1.23594 -2.97147 1.25046 -0.85975 1.15299 -0.90825 -3.01847 0.69919 -2.46045 2.80604 -0.35359 -1.32725 1.79629 -2.77926 0.41608 1.43171 -1.65614 -0.72131 2.47403 3.12849 -0.01567 0.00403 -3.14013 -3.12850 0.01253 -0.00507 3.13595 -3.08637 0.07754 0.00215 -3.11713 3.09374 -0.05537 0.00527 3.13935 -0.00089 -3.14101 -3.13986 0.00320 -0.00530 -3.13744 3.11407 -0.01806 0.00300 -3.13940 -3.13804 0.00275 -0.00959 3.13730 3.13969 0.00340 -0.00127 3.14095 3.13884 -0.00212 0.00102 -3.13641 3.13312 -0.00431 0.00023 3.14119 -3.14055 0.00041 0.00640 -3.13936 -3.14051 -0.00309 3.10022 -0.02189 0.01493 -3.10718 -3.08594 0.06334 -0.00027 -3.13418 -0.01750 3.14073 3.10447 -0.02049 -0.01190 3.13775 3.12189 -0.01164 0.00539 -3.13112 3.13027 -0.00623 0.00936 -3.13733 -3.14034 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.005597 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 4 15 3 29 4 5 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 16 30 17 31 16 32 17 33 18 19 34 35 20 36 21 37 22 38 22 39 40 1.896 1.8506 1.4798 0.9918 1.5606 1.5486 1.54 1.1024 1.1045 1.4202 1.4178 1.4174 1.4158 1.4102 1.0947 1.4123 1.0962 1.4148 1.0953 1.4131 1.0922 1.4155 1.0959 1.4142 1.096 1.4118 1.096 1.4134 1.0961 1.416 1.4152 1.0958 1.096 1.4144 1.0958 1.4149 1.0942 1.4149 1.0957 1.4147 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 2 2 2 4 4 5 1 1 1 3 3 23 3 3 7 3 3 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 18 11 11 13 12 12 14 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 29 4 5 6 5 6 6 3 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 100.1877 108.6716 109.8001 108.7407 105.7572 110.7201 110.3951 111.2908 114.8232 104.7142 106.6679 110.4371 110.9 108.9714 117.866 123.532 118.5941 120.3544 120.4071 119.1669 120.7891 118.5804 120.6303 120.5078 119.9447 119.5353 120.6608 120.7052 118.634 120.2874 118.6776 121.0335 120.241 119.778 119.9809 120.1587 119.7467 120.0925 120.2954 119.6567 120.0479 120.3972 119.6397 119.9623 120.2232 119.5479 120.1512 119.419 120.3283 120.2526 119.4798 120.2188 120.301 119.8623 119.688 120.4402 119.7637 119.4141 120.8208 120.1444 119.6963 120.1523 120.2441 119.6184 120.1358 119.8247 120.0641 120.1105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 15 15 15 4 4 29 29 29 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 1 1 19 19 1 1 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 1 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 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 15 15 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 18 19 4 5 6 1 23 24 1 23 24 1 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 90.6233 -148.0954 -32.6603 73.3469 -109.8537 -54.6275 66.6533 -173.7341 -50.1735 -168.2737 70.8182 -170.2577 71.642 -49.2661 66.0443 -52.056 -172.9641 39.9839 -141.0624 160.6995 -20.3468 -76.1189 102.8347 -159.179 23.923 82.1085 -94.7894 -41.2588 141.8433 179.2451 -0.9065 0.2385 -179.9131 -179.2445 0.7211 -0.298 179.6676 -176.8193 4.4609 0.1168 -178.603 177.2369 -3.1996 0.3024 179.8659 -0.0547 -179.968 -179.9 0.1867 -0.296 -179.7566 178.429 -1.0316 0.1748 -179.8723 -179.7914 0.1615 -0.5462 179.761 179.9008 0.208 -0.0738 179.9625 179.8394 -0.1243 0.0548 -179.7117 179.5134 -0.2531 0.0142 179.978 -179.9385 0.0253 0.3647 -179.869 -179.9435 -0.1772 177.6252 -1.2597 0.8452 -178.0397 -176.8016 3.638 0.0002 -179.5602 -1.0033 179.9552 177.873 -1.1685 -0.6915 179.779 178.8625 -0.6669 0.3156 -179.3934 179.3527 -0.3563 0.5345 -179.7566 -179.9385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2783999999998 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.984246 0.000000 2.745393 1.445453 0.000000 1.813660 2.414447 1.535725 0.000000 4.147519 2.403012 1.529005 2.550752 0.000000 3.140761 2.363025 1.522120 2.529451 2.511113 0.000000 5.210560 2.749060 2.515700 3.800146 1.403591 3.223513 0.000000 3.978862 3.679424 2.530000 3.208072 3.005797 1.402766 3.808195 0.000000 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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 0.74100 1.22741 0.97718 1.00743 1.06908 0.85281 1.79140 1.79840 1.80821 0.21164 0.21121 0.20904 0.61631 0.69690 0.83074 0.30075 0.58660 0.76740 1.13227 0.85947 0.93613 0.93843 1.20228 1.12824 1.13587 0.40194 0.34425 0.38923 1.17441 0.81367 0.73891 0.53811 0.83900 0.92063 0.77882 0.02995 0.10868 -0.01884 1.17429 0.81403 0.71236 0.83697 0.86540 0.89268 0.91552 0.19178 0.22939 0.22663 1.17437 0.81380 0.75235 0.41937 0.83812 0.83725 0.92658 0.04287 0.00169 -0.18252 1.17435 0.81385 0.75377 0.39264 0.86043 0.88338 0.86201 -0.00866 -0.14541 -0.01439 1.17435 0.81398 0.75123 0.54542 0.83487 0.86050 0.93358 0.14315 0.16170 0.16688 1.17433 0.81397 0.75109 0.53695 0.85671 0.92744 0.85373 0.14735 0.12051 0.22411 1.17433 0.81399 0.74978 0.54400 0.84841 0.85729 0.93440 0.13655 0.13592 0.20749 1.17436 0.81398 0.75421 0.54135 0.86782 0.90365 0.85381 0.20808 0.00565 0.23237 1.17438 0.81410 0.75533 0.51809 0.83592 0.84883 0.93728 0.13264 0.08915 0.12230 1.17438 0.81410 0.75470 0.51330 0.86328 0.90841 0.85263 0.19754 -0.00602 0.17023 1.17438 0.81408 0.75381 0.52544 0.83677 0.85494 0.93152 0.14414 0.16690 0.05985 1.17438 0.81410 0.75459 0.51494 0.85112 0.92248 0.84980 0.08979 0.10375 0.15274 1.17434 0.81398 0.74529 0.57512 0.86860 0.82950 0.92209 0.09260 0.16430 0.03574 1.17439 0.81413 0.75567 0.52559 0.84566 0.86041 0.91496 0.19618 0.17598 -0.02044 1.17439 0.81413 0.75545 0.52437 0.85417 0.92490 0.84207 0.12144 0.13386 0.09966 1.17440 0.81402 0.75714 0.51146 0.87316 0.79961 0.94506 0.00931 0.15287 0.23223 1.17440 0.81398 0.75858 0.51632 0.89739 0.80503 0.91446 0.10260 0.22612 0.03821 1.17439 0.81414 0.75745 0.50213 0.88870 0.81023 0.92071 0.13087 0.21736 -0.00010 1.17439 0.81411 0.75651 0.50653 0.87663 0.80421 0.94021 0.02256 0.16620 0.17350 1.17440 0.81415 0.75721 0.51721 0.89303 0.80521 0.91931 0.15394 0.18706 0.01110 0.50897 0.22335 0.50757 0.21531 0.51299 0.20987 0.52141 0.23513 0.52158 0.24338 0.51299 0.21603 0.48909 0.15304 0.51925 0.24961 0.52016 0.25293 0.51968 0.25032 0.52005 0.25234 0.51926 0.24743 0.52000 0.25066 0.51600 0.22359 0.51047 0.19411 0.51907 0.24708 0.51918 0.24405 0.51894 0.24762 -0.0920 2.7667 -0.2933 2.7837 -126.2661 -130.8073 -127.2027 3.7538 -6.2860 4.2518 1.8259 -2.7153 0.8893 3.7538 -6.2860 4.2518 7.2995 -11.5748 -39.4000 -49.9744 54.2928 -12.1808 -12.8865 20.2132 -16.8875 15.9651 -6127.7774 -2908.2418 -1023.8846 128.6695 -71.8675 -19.2311 170.6542 -26.3325 127.2441 -1423.9831 -1125.4414 -668.9438 5.7034 -13.8901 -19.6912 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 0 288.2783999999998 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161919 0.000000 2.917956 1.479776 0.000000 1.895985 2.487892 1.560569 0.000000 4.290499 2.461828 1.548648 2.558086 0.000000 3.376158 2.408135 1.540021 2.545997 2.549888 0.000000 5.408669 2.840505 2.543836 3.848206 1.420157 3.233062 0.000000 4.340348 3.721046 2.566477 3.314371 2.978119 1.417388 3.659359 0.000000 4.829042 3.717252 2.614279 2.934261 1.417844 3.545061 2.440187 3.559070 0.000000 3.538579 2.721681 2.565818 3.430972 3.780286 1.415830 4.212280 2.443275 4.906250 0.000000 6.685807 4.205030 3.856379 4.997799 2.460826 4.509343 1.410169 4.651126 2.820778 5.545884 0.000000 5.228248 4.840783 3.867696 4.549089 4.352728 2.456865 4.852538 1.412342 4.915733 2.824452 5.767267 0.000000 6.229584 4.843483 3.906200 4.336382 2.461281 4.741472 2.819190 4.575796 1.414813 6.093441 2.441283 5.823766 0.000000 4.588908 4.120650 3.866152 4.636695 4.933755 2.453484 5.277240 2.819354 5.962431 1.413122 6.505257 2.442365 7.076270 0.000000 1.850650 3.300707 3.696707 2.874177 4.864308 4.602520 5.777922 5.774248 5.458863 4.684034 6.993835 6.791640 6.735508 5.896243 0.000000 7.041375 5.045731 4.397346 5.200986 2.850024 5.141216 2.450075 5.047770 2.451515 6.368312 1.415508 6.207334 1.411754 7.317598 7.416792 0.000000 5.338631 5.005765 4.381366 5.100638 5.172022 2.842388 5.553512 2.449820 5.973631 2.452750 6.608925 1.414210 6.969277 1.413430 6.849120 7.255982 0.000000 2.840423 4.287049 4.531560 3.474685 5.408661 5.647868 6.384644 6.697161 5.708803 5.946914 7.436183 7.815621 6.866893 7.186838 1.415969 7.654047 8.035720 0.000000 2.830333 3.325824 4.209503 3.856856 5.410775 4.987143 6.040746 6.316640 6.261871 4.745114 7.298580 7.242305 7.485603 5.924339 1.415184 7.947141 7.079289 2.453715 0.000000 4.158633 5.091075 5.599510 4.736912 6.348822 6.797890 7.145061 7.926040 6.681119 7.021283 8.111245 9.070987 7.707555 8.295364 2.449431 8.370335 9.240098 1.414355 2.831083 0.000000 4.151089 4.325544 5.351837 5.029162 6.362302 6.267833 6.853895 7.614611 7.169544 6.044438 8.000319 8.588263 8.274919 7.234861 2.448004 8.652807 8.427142 2.828795 1.414903 2.448347 0.000000 4.679613 5.111298 5.954229 5.392908 6.780433 7.067797 7.363379 8.333286 7.355210 7.065954 8.379531 9.416986 8.374425 8.319090 2.830030 8.847460 9.415775 2.452018 2.453494 1.414934 1.414675 0.000000 2.423184 3.436381 2.202748 1.102401 2.905138 2.734636 4.291998 3.025071 2.895461 3.769341 5.310717 4.181835 4.264986 4.750664 3.744162 5.306426 4.925364 4.215424 4.831922 5.549554 6.034771 6.337196 0.000000 2.452743 2.844339 2.210217 1.104495 2.733990 3.508719 3.984672 4.251517 2.840869 4.413976 4.974033 5.556943 4.117221 5.684009 2.764850 5.034098 6.170536 2.935851 3.850738 4.087127 4.792522 4.890042 1.796349 0.000000 5.449748 2.513761 2.698735 4.177487 2.168548 3.162678 1.094680 3.832540 3.427015 3.797897 2.181720 4.872783 3.913823 4.839796 5.734882 3.445747 5.307396 6.514097 5.750205 7.208263 6.541455 7.224797 4.764462 4.433773 0.000000 4.739084 4.117726 2.770273 3.364045 2.673115 2.182171 3.462908 1.096224 2.843514 3.438841 4.215178 2.173214 3.725671 3.915339 6.106631 4.332290 3.439373 6.837869 6.800132 8.065813 8.041592 8.606541 2.892031 4.120520 3.936508 0.000000 4.420407 4.099531 2.854086 2.585276 2.189975 3.742786 3.442256 3.686551 1.095321 5.099723 3.915849 5.006028 2.164872 6.121885 5.189077 3.433108 6.089629 5.318658 6.193560 6.400036 7.151234 7.241329 2.254764 2.450053 4.343160 2.944938 0.000000 3.318492 2.326112 2.745191 3.535519 4.079565 2.163693 4.432947 3.426744 5.305989 1.092185 5.822907 3.916543 6.515885 2.186582 4.096304 6.739576 3.447821 5.438035 3.892853 6.377750 5.131858 6.252704 4.137462 4.384177 3.872806 4.333130 5.521865 0.000000 3.313059 0.991766 2.028058 2.617505 2.684719 3.279708 3.076705 4.519145 3.750175 3.682286 4.293865 5.725327 4.801824 5.089690 2.961461 5.030757 5.965772 3.712335 3.010419 4.355415 3.789080 4.392563 3.668510 2.571524 2.900906 4.758155 4.104122 3.209436 0.000000 7.566415 4.841038 4.717357 5.966624 3.450232 5.253160 2.173640 5.418911 3.916695 6.130243 1.095931 6.405456 3.435920 7.011376 7.783944 2.180627 7.141384 8.269419 7.935346 8.847592 8.552418 8.985310 6.337985 5.957607 2.512208 5.078564 5.011775 6.353251 4.939355 0.000000 6.113805 5.823374 4.740302 5.331588 4.999014 3.446723 5.479381 2.175289 5.331828 3.920399 6.199658 1.095972 6.072485 3.437799 7.732671 6.476001 2.180690 8.679555 8.267520 9.967132 9.616552 10.391389 4.799405 6.289473 5.620700 2.496579 5.378682 5.012455 6.669886 6.823591 0.000000 6.836119 5.805050 4.788218 4.959030 3.449800 5.604021 3.915180 5.302952 2.176570 6.993269 3.437043 6.495456 1.096009 7.933903 7.364834 2.178032 7.726498 7.338411 8.237211 8.177461 9.003013 8.974274 4.725456 4.648424 5.009789 4.344074 2.482029 7.453861 5.709573 4.345362 6.616957 0.000000 5.116967 4.737904 4.739206 5.463472 5.883685 3.443302 6.142093 3.915399 6.979312 2.174906 7.390073 3.437138 8.103227 1.096056 6.289706 8.289460 2.178660 7.650287 6.120795 8.680967 7.373473 8.562967 5.662087 6.488018 5.574242 5.011365 7.143665 2.518294 5.681223 7.816891 4.346180 8.986107 0.000000 8.117064 6.102532 5.492979 6.265439 3.945789 6.198544 3.443897 6.016263 3.445285 7.414989 2.184216 7.098795 2.180024 8.313092 8.448578 1.095766 8.181706 8.612527 8.972255 9.263598 9.612989 9.747293 6.329404 6.044053 4.353869 5.250297 4.335324 7.798319 6.048860 2.516472 7.265554 2.512616 9.282095 0.000000 6.278792 6.066021 5.477282 6.154077 6.234660 3.938387 6.558218 3.443672 6.993947 3.446440 7.548705 2.182069 7.933784 2.182246 7.820247 8.189381 1.096001 9.027766 8.010713 10.237658 9.357970 10.387646 5.920874 7.234242 6.283093 4.344311 7.092515 4.356630 7.034177 8.020119 2.515351 8.655968 2.513817 9.068734 0.000000 2.961928 4.762148 4.671197 3.364728 5.424719 5.780876 6.553354 6.645338 5.463549 6.263964 7.523428 7.779817 6.597892 7.460810 2.177738 7.548389 8.146835 1.095754 3.443576 2.184363 3.924184 3.447120 3.860137 2.732098 6.845808 6.652712 4.892167 5.927959 4.243540 8.442059 8.547284 6.926020 8.023417 8.478468 9.132880 0.000000 2.940580 3.081641 4.072869 4.013618 5.394460 4.555815 5.910670 5.926764 6.416177 4.041904 7.242675 6.708354 7.664087 5.121906 2.172775 8.030070 6.372499 3.440533 1.094185 3.925145 2.187604 3.449423 4.959798 4.273164 5.464573 6.559231 6.435684 3.081806 3.069187 7.814695 7.772967 8.497795 5.197729 9.077775 7.251385 4.340045 0.000000 5.016466 5.999353 6.398640 5.446070 6.993055 7.666282 7.812352 8.717149 7.145528 7.997626 8.660170 9.905245 8.065159 9.281718 3.440780 8.780069 10.164113 2.176369 3.926810 1.095746 3.442768 2.181798 6.161532 4.661738 7.976260 8.754277 6.802433 7.406508 5.208830 9.411679 10.752622 8.415613 9.711417 9.603957 11.171939 2.512426 5.020868 0.000000 5.005600 4.809558 6.005930 5.890670 7.009132 6.813272 7.327301 8.205896 7.936947 6.422788 8.467376 9.106136 9.002757 7.540636 3.439017 9.246777 8.818017 3.924478 2.175978 3.442670 1.095694 2.181343 6.922695 5.729279 6.872573 8.710949 8.018306 5.417603 4.345394 8.905658 10.167047 9.793452 7.549814 10.188435 9.703441 5.019805 2.517086 4.350585 0.000000 5.775178 6.027661 6.942558 6.438390 7.676526 8.087180 8.161221 9.366549 8.235563 8.066623 9.098818 10.462538 9.167371 9.319198 3.925752 9.571408 10.446370 3.444667 3.446181 2.180832 2.181096 1.095722 7.388401 5.875347 7.999502 9.624274 8.162611 7.214036 5.261201 9.636523 11.443266 9.748931 9.523659 10.415757 11.415255 4.353039 4.356448 2.514258 2.514462 0.000000 0.3385142 0.1877759 0.1412619 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13033 LenP2D= 40807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.61219910893 -1244.72843327693 -0.116234167994 -1244.93962886898 -0.211195592053 -1244.94289220337 -0.003263334387 -1244.95702442609 -0.014132222722 -1244.95803767570 -0.001013249611 -1244.95809183912 -0.000054163420 -1244.95810094339 -0.000009104273 -1244.95825637337 -0.000155429982 -1244.95826314863 -0.000006775254 -1244.95826179973 0.000001348898 -1244.95826345870 -0.000001658970 -1244.95826347304 -0.000000014341 -1244.95826347363 -0.000000000594 -1244.95826347380 -0.000000000166 -1244.95826347378 0.000000000023 -1244.95826347383 -0.000000000054 -1244.95826347 17 1.240594352050e+03 -6.583302277327e+03 2.264024749465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62008154e-02 1.08849774e+00 -1.15374613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 6 6 6 6 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 -0.002322704 -0.035447050 0.028856558 0.006707688 -0.007351799 -0.017910129 -0.007971065 0.007654346 -0.002246417 -0.017161593 0.013345552 0.010767239 0.005146629 -0.006703979 0.004228792 0.000820683 0.005706087 -0.000110433 0.001397313 -0.004178131 -0.009490841 -0.000669136 0.003400252 0.003299844 0.000444773 0.000878323 0.006868566 0.008249282 0.000004337 -0.007161217 -0.002769675 0.000655928 -0.008474525 -0.006699491 -0.001253331 0.006976219 -0.003285428 0.005295446 0.007723111 0.002383346 -0.005735863 -0.005127664 0.003248825 0.004821204 -0.003682255 -0.007558788 0.008019587 -0.001039601 -0.004623124 -0.009455211 0.000435139 0.005795170 0.005290841 0.006463568 -0.000577320 -0.005468471 -0.013454316 0.007372698 0.005923419 0.004584343 0.001314837 -0.001410922 -0.009341251 0.009339272 0.004889774 -0.005114241 0.001646535 -0.001081878 -0.003106414 0.001981553 -0.000097062 -0.001921224 0.000658566 -0.000687398 -0.000215169 -0.002184006 0.003921788 0.002521526 0.001898969 -0.000194646 0.004158306 -0.001097821 0.000898854 0.000853546 0.003244856 0.008197232 0.000147282 -0.001787396 0.000770863 -0.004380568 -0.004066178 -0.000877529 0.003378338 -0.001731824 0.002832825 0.003690745 0.001584019 -0.003909838 -0.002971517 -0.003459862 0.003662365 -0.000608212 -0.002567575 -0.004938393 0.000291675 -0.001743884 -0.001038355 0.002963454 0.000950030 0.000069403 0.002708670 0.003562331 0.002585408 0.002500567 0.000631023 -0.000791229 -0.004907446 0.003898472 0.001797248 -0.002154048 0.035447050 0.006664531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.97388678458 -1244.97400244061 -0.000115656022 -1244.97400356393 -0.000001123322 -1244.97409210784 -0.000088543909 -1244.97409653154 -0.000004423704 -1244.97409349576 0.000003035784 -1244.97409821226 -0.000004716499 -1244.97409828152 -0.000000069266 -1244.97409828199 -0.000000000463 -1244.97409828231 -0.000000000319 -1244.97409828227 0.000000000039 -1244.97409828 11 1.239377566529e+03 -6.510583037287e+03 2.228328065671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.080025 -18.763643 -9.977624 -9.939235 -9.932136 -9.919734 -9.916965 -9.916519 -9.915855 -9.915496 -9.914309 -9.911662 -9.911228 -9.910235 -9.909222 -9.909084 -9.904884 -9.899621 -9.898954 -9.898615 -9.897449 -9.892761 -7.680785 -5.704355 -5.699527 -5.689290 -0.935862 -0.788148 -0.783715 -0.769290 -0.733511 -0.707836 -0.683456 -0.678631 -0.673878 -0.666119 -0.665193 -0.617181 -0.577109 -0.553503 -0.549095 -0.544156 -0.534419 -0.527649 -0.507913 -0.474505 -0.464051 -0.456085 -0.441531 -0.419185 -0.414973 -0.408660 -0.407169 -0.396899 -0.393691 -0.389468 -0.381684 -0.380492 -0.375590 -0.367460 -0.364734 -0.359089 -0.337244 -0.326280 -0.319991 -0.315560 -0.311940 -0.311394 -0.305125 -0.300898 -0.293442 -0.279897 -0.274728 -0.243015 -0.235565 -0.233791 -0.230350 -0.218828 -0.216221 -0.212507 -0.191663 -0.053896 -0.047610 -0.046140 -0.042679 -0.032946 -0.026305 0.015840 0.020235 0.050899 0.082162 0.086293 0.093396 0.096796 0.103679 0.109130 0.114447 0.120565 0.126268 0.129420 0.132788 0.134598 0.136892 0.138301 0.144048 0.150889 0.160055 0.163245 0.166325 0.174682 0.180821 0.189219 0.200208 0.206674 0.215386 0.217317 0.221306 0.228313 0.247161 0.251787 0.252775 0.256128 0.263967 0.265890 0.273453 0.279078 0.282921 0.285034 0.293140 0.301816 0.315621 0.321034 0.326643 0.329950 0.335202 0.342822 0.344785 0.350699 0.353426 0.356338 0.360355 0.362791 0.365932 0.369337 0.371504 0.374334 0.379532 0.386018 0.391308 0.398329 0.399887 0.403149 0.407016 0.409048 0.414116 0.419396 0.422767 0.426997 0.427905 0.435956 0.442738 0.449153 0.454805 0.463018 0.471256 0.474516 0.475646 0.489718 0.496942 0.507238 0.515184 0.539297 0.545248 0.553483 0.565080 0.591435 0.593262 0.598955 0.609059 0.615318 0.620767 0.625119 0.631737 0.632870 0.645032 0.657201 0.661387 0.674648 0.677055 0.702048 0.713998 0.728854 0.737607 0.753328 0.767676 0.791642 0.794029 0.838362 0.872330 0.876777 0.893746 0.909037 0.912961 0.917495 0.923957 0.931889 0.954156 0.960298 0.976227 0.979769 1.007386 1.021191 1.022579 1.031480 1.046277 1.069121 1.085813 1.094814 1.107308 1.118138 1.130424 1.154578 1.161891 1.179216 1.190636 1.212302 1.241134 1.255243 1.301868 1.305470 1.313980 1.344978 1.400078 1.424637 1.482444 1.496642 1.523900 1.771011 5.162639 5.218913 5.255547 7.531113 22.286013 22.293375 22.388935 22.521038 22.542476 22.544441 22.555226 22.565292 22.576160 22.601573 22.632312 22.651532 22.653434 22.680155 22.682676 22.700882 22.713706 22.764134 22.776564 22.794776 41.556167 191.789471 121.096083 29.117234 15.959547 15.956307 15.955804 15.954280 15.955328 15.956002 15.956294 15.956172 15.955178 15.954553 15.955419 15.956089 15.954334 15.955783 15.954354 15.955696 15.956040 15.954491 15.955826 15.954381 18.393224 17.453080 17.460626 17.473743 2.472540 1.523468 1.520113 1.500819 1.669797 1.691970 1.612499 1.598504 1.630528 1.648160 1.619645 1.868668 1.591156 1.461905 1.463836 1.490730 1.488083 1.615325 1.523214 1.066499 1.114476 1.138531 1.482497 1.233913 1.340472 1.363060 1.348787 1.339518 1.322771 1.323145 1.196266 1.407716 1.220422 1.403011 1.188975 1.287914 1.129937 1.029413 1.378984 1.430575 1.226508 1.351615 1.428418 1.470574 1.426753 1.799743 1.779004 1.674854 1.179763 1.227638 1.155820 1.516589 1.489514 1.228001 1.890279 1.469154 1.401975 1.441319 1.374508 1.418650 1.440589 2.139826 2.011788 1.526734 1.573058 1.460736 1.487715 1.576212 1.267494 1.326161 1.300537 1.493955 1.155240 1.207850 1.190776 1.339958 1.180742 1.239336 1.243350 1.250402 1.339097 1.394312 1.523552 1.444298 1.595820 1.338242 1.682458 1.177658 1.150657 1.160508 1.139906 0.965358 1.257254 1.286343 1.317373 1.361898 1.232687 1.310925 1.342570 1.519058 1.326815 1.380528 1.394716 1.403928 1.668844 1.421446 1.569025 1.618378 1.809970 1.549950 1.587115 1.628339 1.573240 1.727546 1.674490 1.751063 1.858122 1.612515 1.733137 1.547654 1.598078 1.681036 1.662138 1.771370 1.643870 1.701563 1.750816 1.698371 2.092889 2.008901 2.071025 1.934631 2.078662 1.938343 2.017096 1.974322 1.806578 2.134897 1.821144 1.883972 1.895825 1.938772 2.219859 2.277650 2.023161 1.970387 2.137449 1.883820 1.956519 2.232135 2.256601 2.100693 3.248668 2.857952 1.840618 2.414774 2.718654 2.292210 2.359331 2.223300 2.296732 2.354645 1.907418 2.607403 2.608581 2.699227 2.599761 2.469953 2.592748 2.602948 2.452232 2.608217 2.804839 2.748907 2.949358 2.915531 2.890561 2.927365 2.903398 2.938696 2.996579 2.952267 2.982105 2.980825 3.042865 3.157379 3.005895 3.079772 3.065417 3.075735 3.045092 2.681165 2.873787 2.757437 2.739845 2.577744 2.680600 2.599127 2.592439 2.641329 2.687278 2.775323 2.995589 2.694417 2.860266 2.787163 3.087242 2.949802 2.909391 2.922994 2.969935 5.088119 13.889188 13.835839 13.872785 29.795709 57.407510 57.409559 57.405739 57.405912 57.410885 57.407971 57.406557 57.406079 57.405612 57.397777 57.395011 57.399301 57.394614 57.395699 57.399905 57.398106 57.389803 57.381319 57.381484 57.383845 105.846182 495.338526 1.239377566529D+03 PT7301.300S 2018-04-19T00:40:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O C C C C 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 0.296489 -0.468119 0.076664 -0.859053 0.376131 0.428030 -0.385667 -0.406198 -0.402171 -0.355280 -0.228025 -0.242547 -0.261828 -0.227690 -0.221560 -0.242528 -0.244433 -0.269257 -0.247105 -0.215873 -0.234855 -0.232615 0.267677 0.277114 0.277141 0.243468 0.235037 0.270988 0.357872 0.231139 0.226908 0.230000 0.227615 0.233310 0.229343 0.260405 0.295421 0.233842 0.236776 0.233436 0.00000 -9.91973 -9.91697 -9.91652 -9.91586 -9.91550 -9.91431 -9.91166 -9.91123 -9.91023 -9.90922 -9.90908 -9.90488 -9.89962 -9.89895 -9.89862 -9.89745 -9.89276 -7.68079 -5.70436 -5.69953 -5.68929 -0.93586 -0.78815 -0.78372 -0.76929 -0.73351 -0.70784 -0.68346 -0.67863 -0.67388 -0.66612 -0.66519 -0.61718 -0.57711 -0.55350 -0.54910 -0.54416 -0.53442 -0.52765 -0.50791 -0.47451 -0.46405 -0.45608 -0.44153 -0.41918 -0.41497 -0.40866 -0.40717 -0.39690 -0.39369 -0.38947 -0.38168 -0.38049 -0.37559 -0.36746 -0.36473 -0.35909 -0.33724 -0.32628 -0.31999 -0.31556 -0.31194 -0.31139 -0.30512 -0.30090 -0.29344 -0.27990 -0.27473 -0.24302 -0.23557 -0.23379 -0.23035 -0.21883 -0.21622 -0.21251 -0.19166 -0.05390 -0.04761 -0.04614 -0.04268 -0.03295 -0.02631 0.01584 0.02024 0.05090 0.08216 0.08629 0.09340 0.09680 0.10368 0.10913 0.11445 0.12056 0.12627 0.12942 0.13279 0.13460 0.13689 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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 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 C 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 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 0.74105 1.22732 0.97834 1.00699 1.07644 0.87113 1.78955 1.79778 1.80752 0.21231 0.21144 0.20946 0.58588 0.68568 0.81666 0.33617 0.60135 0.80185 1.13235 0.85941 0.94263 0.94194 1.15969 1.16149 1.11499 0.37511 0.37058 0.39482 1.17448 0.81369 0.73523 0.58511 0.83465 0.90613 0.76318 0.01400 0.10912 -0.00693 1.17438 0.81402 0.71219 0.85298 0.84378 0.87453 0.90942 0.20392 0.22179 0.22999 1.17441 0.81385 0.75102 0.44015 0.82296 0.84153 0.91390 0.05985 -0.02470 -0.16370 1.17439 0.81389 0.75333 0.41574 0.87103 0.88068 0.83255 -0.08382 -0.13446 0.07783 1.17439 0.81400 0.75254 0.55697 0.81594 0.86845 0.92620 0.13272 0.14399 0.17626 1.17437 0.81400 0.75064 0.55567 0.86944 0.92740 0.82045 0.11957 0.12671 0.23751 1.17437 0.81402 0.74890 0.56408 0.83526 0.86116 0.92284 0.16714 0.10878 0.20783 1.17439 0.81400 0.75475 0.55136 0.89277 0.89707 0.82002 0.21175 0.01215 0.23121 1.17442 0.81413 0.75484 0.53273 0.82512 0.85521 0.92414 0.16171 0.07298 0.11345 1.17441 0.81413 0.75445 0.52450 0.88169 0.90315 0.82059 0.18496 -0.01805 0.19472 1.17441 0.81411 0.75351 0.53540 0.82272 0.86187 0.92072 0.14185 0.15063 0.07209 1.17441 0.81413 0.75429 0.52759 0.86635 0.92081 0.81773 0.05498 0.11425 0.18161 1.17447 0.81402 0.74309 0.60194 0.82608 0.84734 0.88362 0.13472 0.09910 0.07163 1.17442 0.81415 0.75553 0.53942 0.83117 0.86861 0.90187 0.19837 0.16760 -0.01147 1.17442 0.81416 0.75520 0.53660 0.86946 0.92082 0.81161 0.09255 0.12094 0.14646 1.17442 0.81408 0.75599 0.52131 0.83790 0.85021 0.91449 0.07796 0.07219 0.21609 1.17443 0.81405 0.75780 0.53119 0.84917 0.87067 0.88015 0.09229 0.22791 0.05904 1.17443 0.81416 0.75702 0.51659 0.84380 0.86677 0.89056 0.13012 0.18850 0.03400 1.17443 0.81416 0.75734 0.51436 0.83988 0.85175 0.90917 0.10462 0.07535 0.17300 1.17443 0.81418 0.75672 0.52938 0.85497 0.85603 0.88891 0.18977 0.11630 0.05145 0.51038 0.21906 0.50913 0.21717 0.51193 0.21451 0.51646 0.23536 0.51890 0.24196 0.51208 0.21465 0.48510 0.16238 0.51587 0.25680 0.51644 0.26058 0.51617 0.25807 0.51643 0.26035 0.51578 0.25465 0.51623 0.25826 0.51377 0.23475 0.51240 0.22396 0.51535 0.25421 0.51517 0.25217 0.51536 0.25287 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 S O C C C C 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 0.243070 -0.453015 0.071327 -0.837003 0.370725 0.398835 -0.361468 -0.395760 -0.404382 -0.359475 -0.228727 -0.234551 -0.247293 -0.226149 -0.196013 -0.239687 -0.242228 -0.234631 -0.256705 -0.215941 -0.214072 -0.232147 0.270560 0.273700 0.273555 0.248184 0.239137 0.273268 0.352526 0.227326 0.222981 0.225760 0.223218 0.229564 0.225512 0.251483 0.263645 0.230440 0.232658 0.231772 0.00000 7.91307291e-02 1.09334965e+00 -5.15459557e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2011 2.7790 -0.0001 2.7863 -126.1434 -128.1874 -130.4000 4.0629 -7.9146 5.3862 2.1002 0.0562 -2.1564 4.0629 -7.9146 5.3862 -13.7997 2.5431 -33.6599 -40.7726 55.5598 -30.5229 -12.2364 25.1525 -13.8342 19.6169 -6389.6164 -3177.6648 -962.9000 62.2760 -124.7964 -110.9884 153.5100 26.7681 95.2694 -1431.6418 -1156.3945 -713.5975 -5.3058 6.2080 -66.9623 0 -1244.9740983 9.362E-9 2.218E-5 1.561456,0.0417881,-1.6032441,3.0206998,-5.884343,4.0045189 C01 [X(C20H18O1S1)] 0.0791307 1.0933497 -0.0000515 @ 0.000042621 -0.000029282 0.000012323 -0.000015436 0.000078339 0.000056860 0.000058252 -0.000010546 -0.000040531 -0.000076640 0.000049485 0.000023414 -0.000036918 -0.000002136 -0.000081870 0.000010747 -0.000056771 -0.000004302 0.000021548 -0.000018045 0.000015823 -0.000019572 0.000017743 0.000011118 0.000007698 0.000000122 0.000004942 -0.000020967 -0.000000409 0.000003779 -0.000015367 0.000005317 -0.000001264 -0.000003871 0.000003357 0.000008248 0.000004917 0.000000448 0.000007236 -0.000004359 -0.000017364 0.000016806 0.000056160 0.000045429 -0.000013041 0.000000304 -0.000009387 -0.000030321 0.000016889 0.000003025 0.000011609 -0.000031893 -0.000013232 0.000023482 -0.000034727 -0.000033133 0.000006540 0.000013664 0.000005891 -0.000015534 0.000007850 0.000012154 -0.000012729 -0.000007657 -0.000007315 0.000009671 -0.000012305 0.000028793 -0.000011174 0.000003097 0.000005166 0.000017378 -0.000005251 -0.000006002 -0.000003093 0.000003654 -0.000007439 -0.000000630 0.000009350 -0.000007410 -0.000005765 0.000003279 -0.000005631 0.000016726 -0.000002746 -0.000038040 -0.000011098 0.000003768 -0.000013454 -0.000009650 0.000003027 -0.000004010 0.000008165 -0.000006959 0.000005216 -0.000018371 0.000000345 0.000000652 0.000010749 -0.000003024 -0.000004060 -0.000010661 -0.000000082 0.000000594 0.000010971 0.000009275 0.000003658 -0.000010337 0.000012902 0.000003952 0.000011998 0.000001290 0.000009117 -0.000011879 0.000009354 -0.000000486 0.000006192 -0.000002218 0.000005693 -0.000001781 288.2783999999998 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000298573 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2783999999998 0 1 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-894.inp" -scrdir="/scratch/" chk=000298573-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 000298573 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 32 16 12 12 12 12 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 31.9720718 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000381 0.000070 0.093600 0.027371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.9033010704 264 612 264 81 81 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 40 40 40 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 0 288.2783999999998 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161919 0.000000 2.917956 1.479776 0.000000 1.895985 2.487892 1.560569 0.000000 4.290499 2.461828 1.548648 2.558086 0.000000 3.376158 2.408135 1.540020 2.545997 2.549889 0.000000 5.408669 2.840506 2.543836 3.848206 1.420157 3.233062 0.000000 4.340348 3.721046 2.566477 3.314372 2.978120 1.417389 3.659359 0.000000 4.829041 3.717252 2.614280 2.934261 1.417844 3.545061 2.440187 3.559070 0.000000 3.538579 2.721682 2.565818 3.430972 3.780287 1.415830 4.212280 2.443276 4.906250 0.000000 6.685807 4.205030 3.856379 4.997799 2.460826 4.509342 1.410169 4.651126 2.820779 5.545884 0.000000 5.228248 4.840783 3.867695 4.549089 4.352728 2.456865 4.852537 1.412341 4.915732 2.824451 5.767266 0.000000 6.229584 4.843483 3.906201 4.336382 2.461281 4.741472 2.819190 4.575797 1.414814 6.093442 2.441283 5.823767 0.000000 4.588907 4.120650 3.866151 4.636696 4.933756 2.453485 5.277240 2.819354 5.962431 1.413122 6.505257 2.442365 7.076270 0.000000 1.850650 3.300707 3.696707 2.874177 4.864307 4.602520 5.777922 5.774249 5.458863 4.684035 6.993835 6.791640 6.735508 5.896243 0.000000 7.041375 5.045730 4.397346 5.200986 2.850024 5.141216 2.450075 5.047770 2.451515 6.368313 1.415507 6.207334 1.411754 7.317598 7.416791 0.000000 5.338630 5.005765 4.381365 5.100638 5.172022 2.842388 5.553511 2.449820 5.973631 2.452749 6.608925 1.414210 6.969277 1.413430 6.849120 7.255982 0.000000 2.840423 4.287048 4.531560 3.474685 5.408660 5.647868 6.384644 6.697161 5.708803 5.946914 7.436184 7.815621 6.866894 7.186838 1.415968 7.654046 8.035720 0.000000 2.830333 3.325823 4.209504 3.856856 5.410775 4.987143 6.040746 6.316640 6.261871 4.745115 7.298580 7.242305 7.485604 5.924339 1.415183 7.947140 7.079289 2.453714 0.000000 4.158633 5.091075 5.599511 4.736913 6.348822 6.797890 7.145062 7.926041 6.681119 7.021284 8.111246 9.070988 7.707556 8.295364 2.449431 8.370335 9.240098 1.414356 2.831083 0.000000 4.151089 4.325544 5.351837 5.029161 6.362302 6.267833 6.853895 7.614612 7.169544 6.044438 8.000319 8.588262 8.274920 7.234861 2.448004 8.652806 8.427142 2.828795 1.414903 2.448346 0.000000 4.679613 5.111298 5.954230 5.392908 6.780432 7.067797 7.363380 8.333286 7.355210 7.065954 8.379531 9.416986 8.374425 8.319091 2.830030 8.847459 9.415774 2.452018 2.453494 1.414934 1.414675 0.000000 2.423184 3.436380 2.202748 1.102401 2.905138 2.734636 4.291997 3.025071 2.895461 3.769340 5.310717 4.181835 4.264986 4.750664 3.744161 5.306426 4.925363 4.215423 4.831922 5.549554 6.034770 6.337195 0.000000 2.452743 2.844338 2.210218 1.104495 2.733990 3.508719 3.984672 4.251517 2.840869 4.413977 4.974034 5.556943 4.117222 5.684009 2.764850 5.034097 6.170535 2.935851 3.850738 4.087128 4.792523 4.890042 1.796348 0.000000 5.449748 2.513762 2.698735 4.177487 2.168548 3.162678 1.094680 3.832540 3.427016 3.797897 2.181720 4.872782 3.913823 4.839796 5.734882 3.445747 5.307396 6.514098 5.750206 7.208264 6.541455 7.224798 4.764462 4.433773 0.000000 4.739083 4.117726 2.770273 3.364045 2.673115 2.182171 3.462908 1.096224 2.843513 3.438840 4.215178 2.173214 3.725671 3.915339 6.106631 4.332291 3.439373 6.837869 6.800132 8.065813 8.041592 8.606541 2.892031 4.120519 3.936508 0.000000 4.420407 4.099531 2.854086 2.585275 2.189976 3.742786 3.442256 3.686551 1.095321 5.099723 3.915850 5.006028 2.164873 6.121885 5.189077 3.433109 6.089629 5.318658 6.193559 6.400036 7.151234 7.241329 2.254764 2.450053 4.343160 2.944938 0.000000 3.318492 2.326113 2.745191 3.535519 4.079566 2.163694 4.432947 3.426744 5.305989 1.092186 5.822907 3.916543 6.515886 2.186582 4.096304 6.739576 3.447821 5.438034 3.892853 6.377750 5.131858 6.252705 4.137462 4.384177 3.872806 4.333130 5.521866 0.000000 3.313059 0.991766 2.028058 2.617505 2.684719 3.279708 3.076705 4.519146 3.750175 3.682287 4.293865 5.725327 4.801825 5.089690 2.961461 5.030757 5.965772 3.712335 3.010419 4.355415 3.789080 4.392563 3.668510 2.571524 2.900906 4.758155 4.104122 3.209437 0.000000 7.566415 4.841038 4.717356 5.966624 3.450232 5.253159 2.173639 5.418911 3.916694 6.130243 1.095931 6.405455 3.435920 7.011376 7.783944 2.180626 7.141384 8.269419 7.935346 8.847593 8.552418 8.985310 6.337984 5.957607 2.512208 5.078564 5.011776 6.353251 4.939355 0.000000 6.113805 5.823375 4.740302 5.331589 4.999015 3.446723 5.479382 2.175289 5.331828 3.920399 6.199658 1.095973 6.072485 3.437800 7.732671 6.476002 2.180690 8.679555 8.267521 9.967133 9.616552 10.391389 4.799405 6.289473 5.620700 2.496580 5.378682 5.012456 6.669886 6.823591 0.000000 6.836119 5.805050 4.788219 4.959030 3.449800 5.604021 3.915180 5.302952 2.176571 6.993269 3.437043 6.495456 1.096009 7.933903 7.364834 2.178033 7.726498 7.338411 8.237211 8.177462 9.003012 8.974274 4.725456 4.648423 5.009790 4.344074 2.482029 7.453862 5.709573 4.345362 6.616957 0.000000 5.116966 4.737904 4.739206 5.463472 5.883685 3.443302 6.142092 3.915399 6.979312 2.174905 7.390073 3.437138 8.103227 1.096056 6.289706 8.289460 2.178660 7.650286 6.120795 8.680967 7.373473 8.562967 5.662087 6.488018 5.574241 5.011365 7.143665 2.518294 5.681223 7.816891 4.346181 8.986107 0.000000 8.117064 6.102532 5.492979 6.265439 3.945789 6.198544 3.443897 6.016263 3.445285 7.414989 2.184216 7.098795 2.180024 8.313092 8.448578 1.095766 8.181706 8.612527 8.972255 9.263599 9.612989 9.747293 6.329404 6.044053 4.353869 5.250297 4.335324 7.798319 6.048860 2.516472 7.265554 2.512616 9.282095 0.000000 6.278792 6.066021 5.477281 6.154077 6.234660 3.938387 6.558218 3.443672 6.993947 3.446440 7.548705 2.182069 7.933784 2.182246 7.820247 8.189382 1.096001 9.027765 8.010713 10.237658 9.357969 10.387646 5.920874 7.234241 6.283093 4.344311 7.092516 4.356630 7.034177 8.020119 2.515352 8.655968 2.513817 9.068734 0.000000 2.961929 4.762147 4.671198 3.364728 5.424719 5.780877 6.553354 6.645339 5.463549 6.263964 7.523428 7.779817 6.597892 7.460811 2.177738 7.548389 8.146835 1.095755 3.443576 2.184363 3.924184 3.447120 3.860137 2.732099 6.845809 6.652712 4.892167 5.927959 4.243540 8.442059 8.547285 6.926020 8.023417 8.478468 9.132880 0.000000 2.940581 3.081641 4.072870 4.013619 5.394461 4.555816 5.910671 5.926764 6.416178 4.041905 7.242675 6.708354 7.664088 5.121906 2.172776 8.030070 6.372499 3.440533 1.094187 3.925146 2.187604 3.449424 4.959798 4.273164 5.464574 6.559231 6.435684 3.081806 3.069188 7.814696 7.772967 8.497796 5.197729 9.077775 7.251385 4.340046 0.000000 5.016467 5.999353 6.398640 5.446070 6.993054 7.666282 7.812353 8.717149 7.145528 7.997627 8.660170 9.905244 8.065160 9.281719 3.440780 8.780069 10.164113 2.176370 3.926810 1.095746 3.442769 2.181798 6.161531 4.661738 7.976260 8.754277 6.802433 7.406508 5.208829 9.411679 10.752622 8.415612 9.711417 9.603957 11.171939 2.512425 5.020868 0.000000 5.005600 4.809557 6.005930 5.890670 7.009132 6.813271 7.327301 8.205896 7.936947 6.422788 8.467376 9.106135 9.002757 7.540635 3.439017 9.246776 8.818016 3.924478 2.175978 3.442670 1.095693 2.181343 6.922694 5.729279 6.872573 8.710948 8.018306 5.417602 4.345394 8.905657 10.167047 9.793452 7.549814 10.188435 9.703440 5.019805 2.517086 4.350585 0.000000 5.775179 6.027661 6.942559 6.438390 7.676526 8.087181 8.161221 9.366550 8.235564 8.066624 9.098819 10.462538 9.167372 9.319199 3.925752 9.571409 10.446370 3.444667 3.446181 2.180832 2.181096 1.095723 7.388401 5.875348 7.999502 9.624274 8.162612 7.214036 5.261201 9.636523 11.443267 9.748932 9.523659 10.415758 11.415255 4.353040 4.356449 2.514259 2.514462 0.000000 C20H18OS 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 0 288.2783999999998 AuxInfo=1/0/N:16,17,22,11,13,12,14,20,21,7,9,8,10,18,19,4,5,6,15,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40SOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s3;s5;s6;s5;s6;s7;s8;s9;s10;s1;s11s13;s12s14;s15;s15;s18;s19;s20s21;s4;s4;s7;s8;s9;s10;s2;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385142 0.1877759 0.1412619 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= 14878 NPrTT= 75206 LenC2= 13033 LenP2D= 40807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.64287392366 -1244.74137955575 -0.098505632091 -1244.95051855841 -0.209139002653 -1244.95815440930 -0.007635850890 -1244.97233905221 -0.014184642917 -1244.97391490743 -0.001575855222 -1244.97399267741 -0.000077769980 -1244.97400594506 -0.000013267645 -1244.97400946600 -0.000003520940 -1244.97401662875 -0.000007162750 -1244.97401418003 0.000002448719 -1244.97401727175 -0.000003091717 -1244.97401728953 -0.000000017784 -1244.97401729056 -0.000000001026 -1244.97401729080 -0.000000000241 -1244.97401729082 -0.000000000018 -1244.97401729081 0.000000000006 -1244.97401729 17 1.239377964900e+03 -6.510583824270e+03 2.228328541008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.05D+02 6.48D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 7.52D+01 1.51D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.00D-01 6.79D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.49D-04 6.82D-04. 92 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.26D-08 1.73D-05. 9 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.64D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.17D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.477 -10.318 236.569 -24.769 -18.740 188.662 416.098 -15.291 431.602 -69.831 -64.035 409.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6304.200S 2018-04-19T01:07:40.000+02:00 -88.08002 -18.76363 -9.97762 -9.93923 -9.93213 -9.91973 -9.91696 -9.91651 -9.91586 -9.91550 -9.91431 -9.91166 -9.91122 -9.91023 -9.90922 -9.90908 -9.90487 -9.89962 -9.89896 -9.89861 -9.89744 -9.89276 -7.68078 -5.70435 -5.69952 -5.68928 -0.93585 -0.78814 -0.78371 -0.76929 -0.73351 -0.70783 -0.68346 -0.67863 -0.67388 -0.66612 -0.66519 -0.61718 -0.57711 -0.55350 -0.54909 -0.54415 -0.53442 -0.52765 -0.50791 -0.47450 -0.46405 -0.45609 -0.44152 -0.41918 -0.41497 -0.40866 -0.40717 -0.39690 -0.39369 -0.38947 -0.38169 -0.38049 -0.37559 -0.36746 -0.36474 -0.35909 -0.33724 -0.32627 -0.31999 -0.31556 -0.31193 -0.31139 -0.30512 -0.30090 -0.29344 -0.27990 -0.27472 -0.24301 -0.23557 -0.23379 -0.23035 -0.21883 -0.21622 -0.21251 -0.19165 -0.05390 -0.04761 -0.04614 -0.04268 -0.03295 -0.02631 0.01585 0.02025 0.05090 0.08217 0.08629 0.09341 0.09679 0.10369 0.10914 0.11445 0.12057 0.12627 0.12942 0.13279 0.13460 0.13690 0.13830 0.14405 0.15090 0.16005 0.16325 0.16633 0.17468 0.18082 0.18922 0.20022 0.20668 0.21539 0.21732 0.22132 0.22835 0.24714 0.25180 0.25277 0.25612 0.26397 0.26590 0.27348 0.27910 0.28294 0.28506 0.29317 0.30182 0.31564 0.32103 0.32664 0.32992 0.33522 0.34283 0.34481 0.35073 0.35343 0.35634 0.36037 0.36280 0.36593 0.36934 0.37152 0.37434 0.37955 0.38604 0.39130 0.39835 0.39990 0.40321 0.40702 0.40906 0.41412 0.41941 0.42276 0.42700 0.42791 0.43596 0.44274 0.44916 0.45478 0.46302 0.47126 0.47451 0.47566 0.48972 0.49695 0.50722 0.51518 0.53928 0.54526 0.55349 0.56505 0.59144 0.59325 0.59896 0.60905 0.61533 0.62077 0.62512 0.63174 0.63286 0.64500 0.65721 0.66140 0.67463 0.67709 0.70206 0.71401 0.72884 0.73758 0.75331 0.76769 0.79161 0.79405 0.83835 0.87233 0.87681 0.89375 0.90904 0.91295 0.91750 0.92395 0.93189 0.95417 0.96029 0.97626 0.97978 1.00738 1.02120 1.02259 1.03149 1.04629 1.06912 1.08579 1.09482 1.10734 1.11814 1.13043 1.15459 1.16190 1.17921 1.19064 1.21231 1.24115 1.25524 1.30189 1.30546 1.31399 1.34497 1.40007 1.42466 1.48244 1.49666 1.52391 1.77102 5.16263 5.21894 5.25555 7.53112 22.28602 22.29338 22.38894 22.52104 22.54248 22.54444 22.55523 22.56529 22.57616 22.60158 22.63232 22.65154 22.65344 22.68016 22.68268 22.70089 22.71371 22.76414 22.77657 22.79478 41.55618 191.78948 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 S O C C C C 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 0.243188 -0.452985 0.071252 -0.837081 0.370981 0.398843 -0.361525 -0.395767 -0.404432 -0.359428 -0.228717 -0.234623 -0.247373 -0.226155 -0.195968 -0.239684 -0.242250 -0.234688 -0.256678 -0.215924 -0.214104 -0.232134 0.270548 0.273710 0.273599 0.248139 0.239123 0.273236 0.352509 0.227311 0.223022 0.225777 0.223204 0.229552 0.225513 0.251524 0.263619 0.230436 0.232670 0.231758 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 C C C C C C C C C C C C C C C C C C C C 0.243188 -0.100476 0.071252 -0.292823 0.370981 0.398843 -0.087926 -0.147628 -0.165309 -0.086192 -0.001406 -0.011601 -0.021596 -0.002951 -0.195968 -0.010131 -0.016736 0.016836 0.006941 0.014512 0.018566 -0.000375 0.00000 -1.65890340e-01 1.08110709e+00 -6.54582720e-02 2.55477253e+02 -1.03183821e+01 2.36568737e+02 -2.47685064e+01 -1.87401602e+01 1.88662022e+02 -14.3624 -7.5321 0.0014 0.0018 0.0020 5.7438 9.1451 20.5765 30.9865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.9769 19.3153 30.6573 34.1468 39.4494 56.9363 84.9270 118.4202 153.8318 188.3494 214.4144 255.1719 269.5351 271.3382 288.7189 297.0443 329.0723 350.5787 391.9775 400.5497 402.6643 403.8384 433.1882 476.6727 493.5208 533.1751 586.4203 611.2864 614.8232 616.3601 623.8313 677.5623 690.7457 695.9690 704.1294 705.6291 710.9853 754.2707 763.7728 776.5662 828.4444 850.0585 853.5659 856.5501 912.2831 921.7823 924.7172 936.6006 968.7794 975.9670 978.5493 980.0929 986.6542 989.7139 990.6861 994.7606 995.9853 998.5695 1015.2696 1025.7496 1029.3293 1038.0427 1070.6867 1074.7532 1082.8707 1095.8231 1151.5989 1171.0176 1171.3872 1172.0725 1174.2084 1181.2143 1187.8226 1190.0366 1193.9876 1265.1220 1299.0041 1313.6713 1319.2210 1332.9273 1371.4570 1378.1802 1382.1958 1422.7876 1425.3350 1432.9898 1434.4287 1458.1603 1479.0675 1480.9381 1584.4774 1586.8453 1589.0131 1592.1483 1608.5577 1612.6290 3015.6100 3096.8322 3120.3274 3122.9450 3126.4975 3129.0947 3131.7064 3135.1007 3141.9371 3144.5467 3147.6319 3156.0890 3158.8250 3159.5708 3167.1696 3171.0941 3186.3241 3550.5517 3.8626 4.1352 4.9933 3.9513 5.3876 5.4392 5.6962 5.6310 3.8109 4.6569 4.4178 5.0839 6.0002 4.7301 4.3736 1.2269 3.2054 4.8109 7.5672 2.8108 2.8563 2.9113 4.4375 3.7249 3.2119 3.9553 3.5104 6.4520 6.4140 6.4016 6.2353 6.6044 5.6990 2.2518 1.8904 1.6985 4.3321 1.5205 1.8488 2.1528 2.6094 1.2519 1.2490 1.2454 1.9754 1.4862 1.3933 2.1215 2.3371 1.4577 1.4020 1.4156 5.3420 6.0011 5.8858 1.3257 1.3176 1.3228 3.3337 2.6245 2.1438 3.3788 1.5933 2.4039 1.5860 1.7635 2.0949 1.0581 1.0543 1.0639 1.1026 1.1206 2.1434 1.3338 1.1202 1.2577 1.3223 1.4254 1.3376 1.6127 9.2973 7.9797 8.8487 1.2656 1.6961 2.2100 2.1962 2.0962 2.1751 2.2592 6.2729 6.0304 6.0510 6.3412 6.0391 6.0697 1.0585 1.1051 1.0846 1.0845 1.0848 1.0884 1.0880 1.0885 1.0940 1.0929 1.0937 1.0957 1.0996 1.0968 1.1002 1.1000 1.0945 1.0659 0.0000 0.0009 0.0028 0.0027 0.0049 0.0104 0.0242 0.0465 0.0531 0.0973 0.1197 0.1950 0.2568 0.2052 0.2148 0.0638 0.2045 0.3484 0.6850 0.2657 0.2729 0.2797 0.4906 0.4987 0.4609 0.6625 0.7112 1.4205 1.4285 1.4329 1.4297 1.7864 1.6021 0.6426 0.5522 0.4983 1.2902 0.5097 0.6354 0.7649 1.0551 0.5330 0.5361 0.5384 0.9686 0.7440 0.7020 1.0965 1.2923 0.8181 0.7910 0.8012 3.0639 3.4634 3.4035 0.7729 0.7701 0.7771 2.0246 1.6270 1.3382 2.1451 1.0761 1.6360 1.0957 1.2477 1.6369 0.8548 0.8523 0.8611 0.8957 0.9212 1.7818 1.1129 0.9409 1.1860 1.3146 1.4493 1.3716 1.6882 10.3031 8.9300 9.9602 1.5095 2.0302 2.6738 2.6625 2.6260 2.8035 2.9193 9.2787 8.9468 9.0019 9.4709 9.2065 9.3000 5.6714 6.2443 6.2216 6.2320 6.2478 6.2788 6.2867 6.3033 6.3631 6.3675 6.3845 6.4306 6.4644 6.4512 6.5025 6.5174 6.5473 7.9168 0.1334 0.2559 0.0662 0.0851 0.5052 0.1513 0.2290 0.1763 4.1807 1.2390 2.0409 0.4463 1.1624 2.3862 12.1794 175.9590 34.6412 17.2578 1.8852 1.4591 0.1426 0.2146 11.4437 2.0112 10.6776 6.6393 20.7581 0.1213 1.3392 0.1581 26.3555 6.3019 18.0221 29.9995 46.3107 54.8214 29.9216 74.4974 50.6689 24.0126 7.7624 0.2648 0.1045 0.1016 12.9698 4.6699 3.1293 5.1676 46.8716 1.6761 1.2622 2.3457 2.5331 0.5978 0.4647 0.4738 0.1274 0.1252 16.5873 6.0181 12.7193 11.9754 9.9685 2.2561 1.5287 5.6436 21.9422 0.1428 0.0410 1.2865 7.0725 3.8483 10.9387 1.8820 1.3649 7.4809 1.2470 1.4946 1.6267 25.9433 0.7631 0.4101 0.9519 0.4129 16.1982 7.6024 15.3572 32.4178 18.1503 17.5029 1.5333 13.1354 1.6420 0.4022 6.7192 2.3014 16.5807 9.7410 1.2452 2.1902 0.7979 4.8391 6.4534 4.3813 32.8112 30.2647 22.0161 21.9644 41.6105 21.5943 17.3772 11.9723 4.9163 5.8256 16 8 6 6 6 6 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 0.01 0.01 0.02 0.02 0.00 0.03 0.01 0.01 0.02 -0.01 0.02 0.03 0.02 0.00 0.03 0.00 0.00 0.00 0.06 -0.04 0.02 -0.02 0.00 -0.03 -0.02 0.03 0.04 0.02 0.00 0.01 0.07 -0.05 0.03 -0.02 0.00 -0.06 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.04 -0.02 0.04 -0.01 0.00 -0.05 -0.15 -0.17 -0.11 0.10 0.16 0.07 -0.16 -0.17 -0.14 0.09 0.16 0.05 -0.04 0.00 -0.06 -0.01 0.05 0.02 -0.02 0.02 0.05 0.09 -0.07 0.01 -0.03 0.00 -0.04 -0.06 0.07 0.05 0.03 0.00 0.03 0.05 0.03 0.06 0.11 -0.08 0.02 -0.04 -0.01 -0.08 -0.03 0.05 0.06 0.03 0.00 -0.01 0.05 -0.02 0.05 -0.01 -0.01 -0.07 -0.23 -0.30 -0.17 0.20 0.29 0.15 -0.27 -0.30 -0.22 0.18 0.29 0.12 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