Gaussian 09 GINC-KIMIK2076 CBGUSER 000146744 EM64L-G09RevD.01 2-Oct-2017 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 287.2087609999998 0 1 AuxInfo=1/0/N:17,16,13,20,18,19,14,15,11,12,7,8,6,9,10,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.1,19.4/rA:39SP4OO1C3CC3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s5;s5;;s6;s7s9;s8s9;s3;s10;s10;s9;s13;s14;s15;s18s19;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8887.inp" -scrdir="/scratch/" chk=000146744.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 000146744 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 32 31 16 16 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 30.9737634 15.9949146 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 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 1 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 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 (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 1 1 2 2 2 3 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 2 6 3 4 5 13 7 8 10 21 22 11 23 12 24 11 12 16 14 15 25 26 17 27 28 18 29 19 30 31 32 33 34 35 36 20 37 20 38 39 2.1056 1.84 1.6575 1.4917 1.8221 1.4531 1.3956 1.3952 1.4906 1.1111 1.1089 1.3971 1.0951 1.3974 1.095 1.4057 1.4053 1.4934 1.4043 1.4047 1.0877 1.0876 1.5167 1.1104 1.1076 1.3971 1.0888 1.3966 1.0966 1.0985 1.101 1.0986 1.0954 1.098 1.1036 1.3986 1.0886 1.3987 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 7 1 1 1 10 10 21 5 5 11 5 5 12 11 11 12 6 6 14 7 7 9 8 8 9 3 3 3 17 17 27 10 10 18 10 10 19 9 9 9 31 31 32 13 13 13 34 34 35 14 14 20 15 15 20 18 18 19 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 3 4 5 4 5 5 13 7 8 8 10 21 22 21 22 22 11 23 23 12 24 24 12 16 16 14 15 15 9 25 25 9 26 26 17 27 28 27 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 20 38 38 19 39 39 102.6698 102.2726 112.287 102.8556 117.8228 100.5837 118.6733 117.8201 118.3153 120.3238 121.3603 108.9969 110.6444 105.4258 112.3895 112.5627 106.5944 119.2758 121.589 119.1344 119.2911 121.4196 119.2872 119.7717 120.0883 120.1343 120.4118 119.949 119.6387 120.1535 119.8276 120.0188 120.1446 119.8257 120.0297 111.6289 100.1329 110.4081 112.0151 112.8087 109.1371 120.0289 120.1058 119.8642 120.0255 119.8827 120.0808 112.4704 110.5921 112.4405 107.0506 106.922 107.0453 111.2094 111.4937 112.2079 107.7987 107.2892 106.5795 120.2213 119.8107 119.9678 120.2351 119.7135 120.0514 119.8492 120.0561 120.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 8 8 2 2 7 7 1 1 21 21 22 22 5 5 23 23 5 5 24 24 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 15 15 6 6 14 14 3 3 3 27 27 27 28 28 28 10 10 29 29 10 10 30 30 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 4 5 10 21 22 13 13 13 7 8 7 8 7 8 17 27 28 11 23 11 23 12 24 12 24 14 15 14 15 14 15 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 31 32 33 31 32 33 18 29 18 29 19 30 19 30 34 35 36 34 35 36 34 35 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 -116.69 10.5659 139.2791 75.3682 -48.7007 -163.5705 88.6886 -34.9293 -165.5111 -103.7388 76.5554 150.9273 -28.7785 20.8841 -158.8218 73.0219 -168.2602 -53.3106 179.7373 -0.6055 -0.5601 179.0971 -179.8137 0.7174 0.4896 -178.9793 78.9818 -101.288 -157.9868 21.7434 -37.6125 142.1177 0.1565 -179.9781 -179.5092 0.3562 -0.0156 -179.9495 179.4648 -0.4692 0.3051 -179.56 179.437 -0.4281 -0.3763 179.5575 -179.5078 0.426 151.3188 -89.0534 30.5477 -29.5524 90.0753 -150.3235 179.5064 -0.871 -0.2246 179.3979 -179.3466 1.8559 0.3857 -178.4118 167.1923 46.8475 -72.625 55.8176 -64.5272 176.0003 -67.8 171.8552 52.3827 -0.1095 -179.9852 -179.733 0.3913 -0.2136 179.739 178.5815 -1.4659 0.2833 -179.6136 -179.8412 0.2619 -0.1214 179.7755 179.9262 -0.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11940 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00317 0.00396 0.00799 0.00853 0.01050 0.01535 0.01586 0.01660 0.01888 0.02024 0.02037 0.02066 0.02077 0.02082 0.02099 0.02107 0.02113 0.02114 0.02117 0.02130 0.02135 0.02138 0.02152 0.02252 0.02763 0.05244 0.05668 0.05799 0.05958 0.06620 0.07149 0.07227 0.07297 0.09001 0.10965 0.11836 0.12090 0.13177 0.14067 0.14287 0.14683 0.15890 0.15982 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16039 0.16067 0.16100 0.16165 0.16226 0.20313 0.20650 0.21921 0.22000 0.22053 0.22267 0.22978 0.23059 0.23210 0.23926 0.24244 0.24316 0.24952 0.25229 0.26063 0.27334 0.30981 0.32565 0.32657 0.32782 0.33103 0.33175 0.33295 0.33594 0.33835 0.33866 0.33939 0.34052 0.34235 0.34252 0.34268 0.34462 0.34952 0.34967 0.35014 0.35074 0.35087 0.35258 0.38055 0.40547 0.41572 0.41660 0.41706 0.41800 0.44717 0.44977 0.45257 0.45612 0.45893 0.46012 0.46124 0.46332 0.53960 0.64737 RFO step: Lambda=-2.20321517D-08. 1 2 3 0.00148988 0.00000299 0.00000000 0.00000288 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 4.38402 3.65197 3.28066 3.03635 3.48091 2.81851 2.67144 2.67023 2.84882 2.08455 2.08262 2.66561 2.07021 2.66525 2.06790 2.68224 2.68364 2.86800 2.68224 2.68468 2.07171 2.07187 2.89317 2.08444 2.09421 2.66932 2.07337 2.66970 2.07320 2.08620 2.09277 2.08594 2.09095 2.08550 2.08495 2.67389 2.07111 2.67393 2.07144 2.07108 1.69189 1.79524 1.91952 1.91039 2.07793 1.73935 2.00271 2.08212 2.05662 2.12032 2.10624 1.97978 1.83301 1.79439 1.95094 1.97263 1.92242 2.08292 2.09140 2.10882 2.08157 2.09691 2.10461 2.06608 2.10919 2.10771 2.11290 2.09337 2.07687 2.11405 2.08387 2.08526 2.11552 2.08340 2.08427 1.94167 1.80640 1.90684 1.95229 1.95250 1.89807 2.10487 2.08585 2.09246 2.10119 2.07227 2.10973 1.94716 1.93338 1.94745 1.87182 1.88815 1.87248 1.91328 1.93269 1.93589 1.89308 1.89386 1.89406 2.09594 2.09307 2.09416 2.09892 2.09009 2.09415 2.08857 2.09642 2.09818 -2.19249 0.03826 2.25361 1.65397 -0.48140 -2.49308 1.12798 -0.99882 3.09446 -1.87490 1.26405 2.53326 -0.61098 0.29255 -2.85168 1.51625 -2.66772 -0.64795 3.13602 -0.01579 -0.00295 3.12842 -3.13572 0.02063 0.00315 -3.12367 1.50732 -1.64464 -2.70734 0.42388 -0.52662 2.60460 0.00074 -3.14076 -3.13052 0.01116 -0.00115 3.14093 3.12561 -0.01550 0.00120 -3.14048 3.12111 -0.02058 -0.00100 3.14011 -3.12092 0.02018 2.62162 -1.57764 0.50731 -0.54217 1.54175 -2.65649 3.13480 -0.00879 0.00348 -3.14011 -3.13433 0.00830 -0.00290 3.13974 3.07327 0.98519 -1.11886 1.06257 -1.02552 -3.12956 -1.07184 3.12326 1.01921 -0.00148 -3.13810 -3.14108 0.00549 0.00033 3.13409 3.14085 -0.00857 -0.00113 -3.13752 3.13549 -0.00090 0.00170 3.13809 -3.13204 0.00434 0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 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0.00098 0.00096 0.00089 0.00077 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00012 -0.00010 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00002 4.38449 3.65170 3.28064 3.03614 3.48096 2.81868 2.67140 2.67026 2.84888 2.08455 2.08264 2.66565 2.07021 2.66519 2.06790 2.68220 2.68369 2.86800 2.68224 2.68466 2.07171 2.07188 2.89313 2.08443 2.09419 2.66932 2.07337 2.66972 2.07319 2.08622 2.09277 2.08592 2.09096 2.08548 2.08496 2.67390 2.07111 2.67392 2.07144 2.07108 1.69177 1.79502 1.91961 1.91045 2.07815 1.73933 2.00256 2.08218 2.05662 2.12033 2.10623 1.97992 1.83314 1.79446 1.95086 1.97253 1.92229 2.08292 2.09140 2.10882 2.08157 2.09690 2.10462 2.06607 2.10927 2.10764 2.11288 2.09337 2.07688 2.11406 2.08385 2.08527 2.11552 2.08341 2.08426 1.94170 1.80625 1.90674 1.95239 1.95252 1.89817 2.10487 2.08584 2.09247 2.10118 2.07230 2.10971 1.94712 1.93339 1.94746 1.87177 1.88816 1.87253 1.91321 1.93282 1.93586 1.89311 1.89376 1.89411 2.09593 2.09308 2.09416 2.09892 2.09008 2.09415 2.08857 2.09641 2.09819 -2.19283 0.03809 2.25337 1.65401 -0.48142 -2.49304 1.12821 -0.99867 3.09468 -1.87618 1.26275 2.53221 -0.61204 0.29133 -2.85291 1.51563 -2.66829 -0.64853 3.13601 -0.01571 -0.00295 3.12851 -3.13573 0.02060 0.00314 -3.12372 1.50722 -1.64476 -2.70724 0.42397 -0.52684 2.60437 0.00075 -3.14073 -3.13060 0.01110 -0.00115 3.14091 3.12565 -0.01548 0.00119 -3.14052 3.12113 -0.02057 -0.00099 3.14014 -3.12095 0.02018 2.61757 -1.58177 0.50326 -0.54619 1.53766 -2.66049 3.13478 -0.00882 0.00347 -3.14013 -3.13431 0.00844 -0.00289 3.13987 3.07433 0.98618 -1.11798 1.06374 -1.02442 -3.12858 -1.07088 3.12415 1.01999 -0.00150 -3.13812 -3.14107 0.00549 0.00033 3.13411 3.14074 -0.00867 -0.00111 -3.13751 3.13551 -0.00089 0.00169 3.13809 -3.13208 0.00432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.009299 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004311e-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 1 1 2 2 2 3 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 2 6 3 4 5 13 7 8 10 21 22 11 23 12 24 11 12 16 14 15 25 26 17 27 28 18 29 19 30 31 32 33 34 35 36 20 37 20 38 39 2.3199 1.9325 1.7361 1.6068 1.842 1.4915 1.4137 1.413 1.5075 1.1031 1.1021 1.4106 1.0955 1.4104 1.0943 1.4194 1.4201 1.5177 1.4194 1.4207 1.0963 1.0964 1.531 1.103 1.1082 1.4125 1.0972 1.4127 1.0971 1.104 1.1074 1.1038 1.1065 1.1036 1.1033 1.415 1.096 1.415 1.0962 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 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 2 1 1 1 3 3 4 2 2 2 7 1 1 1 10 10 21 5 5 11 5 5 12 11 11 12 6 6 14 7 7 9 8 8 9 3 3 3 17 17 27 10 10 18 10 10 19 9 9 9 31 31 32 13 13 13 34 34 35 14 14 20 15 15 20 18 18 19 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 3 4 5 4 5 5 13 7 8 8 10 21 22 21 22 22 11 23 23 12 24 24 12 16 16 14 15 15 9 25 25 9 26 26 17 27 28 27 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 20 38 38 19 39 39 96.9382 102.8598 109.9806 109.4573 119.0568 99.6577 114.7466 119.2966 117.8359 121.4854 120.6785 113.4329 105.0238 102.8112 111.7809 113.0232 110.1464 119.3423 119.8285 120.8265 119.2651 120.1443 120.5852 118.3776 120.8476 120.763 121.06 119.9412 118.9962 121.1261 119.3972 119.4766 121.2101 119.3702 119.4197 111.2495 103.4991 109.2539 111.8581 111.87 108.7517 120.6005 119.5102 119.8892 120.3891 118.7325 120.8784 111.5639 110.7747 111.5807 107.2474 108.1831 107.2851 109.623 110.7351 110.9184 108.4654 108.5099 108.5218 120.0883 119.9243 119.9867 120.2591 119.7535 119.9859 119.6665 120.1158 120.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 8 8 2 2 7 7 1 1 21 21 22 22 5 5 23 23 5 5 24 24 12 12 16 16 11 11 16 16 11 11 11 12 12 12 6 6 15 15 6 6 14 14 3 3 3 27 27 27 28 28 28 10 10 29 29 10 10 30 30 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 4 5 10 21 22 13 13 13 7 8 7 8 7 8 17 27 28 11 23 11 23 12 24 12 24 14 15 14 15 14 15 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 31 32 33 31 32 33 18 29 18 29 19 30 19 30 34 35 36 34 35 36 34 35 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 -125.6205 2.1921 129.1223 94.7655 -27.5819 -142.8432 64.6285 -57.2283 177.2993 -107.424 72.4247 145.1449 -35.0064 16.7621 -163.3893 86.8747 -152.8489 -37.1247 179.6807 -0.905 -0.1692 179.2451 -179.6637 1.1823 0.1807 -178.9733 86.3632 -94.2308 -155.1192 24.2868 -30.1733 149.2327 0.0425 -179.9521 -179.3658 0.6396 -0.0661 179.9619 179.0841 -0.8878 0.069 -179.9365 178.8265 -1.179 -0.0571 179.9149 -178.8157 1.1563 150.208 -90.3919 29.0668 -31.0642 88.3359 -152.2054 179.6107 -0.5034 0.1992 -179.9149 -179.5841 0.4757 -0.1659 179.8939 176.0854 56.447 -64.106 60.8806 -58.7577 -179.3107 -61.4121 178.9495 58.3965 -0.085 -179.8 -179.9705 0.3146 0.0187 179.5703 179.9577 -0.4908 -0.0647 -179.7665 179.6501 -0.0517 0.0976 179.7991 -179.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.2087609999998 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3.072609 8.504781 11.563900 10.592764 1.107448 9.077671 12.715496 11.839300 12.845144 8.749471 9.622476 5.190837 5.169911 3.201419 3.173780 8.731511 9.080076 11.642265 9.854873 1.780498 0.000000 7.717416 6.679322 7.439886 7.314201 4.875600 8.777645 4.108555 4.616920 2.180403 10.108452 2.717045 3.432443 8.929737 11.206921 10.439212 1.103831 9.600394 12.461251 11.775603 12.724723 8.269772 8.973814 4.820022 5.571108 2.509879 3.758379 9.283320 9.314523 11.173151 9.751281 1.788217 1.780820 0.000000 5.419964 4.497657 3.446495 4.520567 5.988281 5.660704 6.965394 6.464641 8.575689 4.997532 8.195929 7.777466 2.169345 5.724255 4.076332 10.008241 1.106481 5.682479 4.017001 4.896275 5.701088 6.723653 6.926239 6.010516 9.015047 8.329714 2.539095 2.545428 6.598077 3.859557 10.465266 10.157346 10.689904 0.000000 5.524215 3.946295 2.733948 4.085251 5.020226 6.067671 5.924187 5.415358 7.322612 5.824707 7.010715 6.589027 2.181349 6.800495 5.001747 8.674727 1.103598 7.047720 5.332860 6.385573 5.886754 7.147476 5.998781 5.079625 7.816835 7.134557 2.541128 3.113779 7.581217 4.448884 9.183373 8.691926 9.399108 1.793254 0.000000 4.654631 3.273544 2.796747 2.888285 4.787298 4.691993 5.534668 5.572659 7.418949 4.337576 6.822697 6.852817 2.183447 5.428365 3.354201 8.872136 1.103310 5.708413 3.790116 5.004621 4.432863 5.794060 5.332953 5.406501 7.537435 7.586814 3.110485 2.544395 6.296277 2.702967 9.457866 9.045843 9.435205 1.793522 1.791314 0.000000 5.663571 7.124782 7.334887 7.064718 8.802402 4.724248 9.615057 9.456451 11.487622 3.450784 10.930066 10.791281 6.441919 2.177394 3.923208 12.956831 6.874946 1.095985 3.440794 2.180242 5.564621 4.834992 9.344487 9.061305 11.634105 11.402268 6.876715 5.372094 2.506040 5.020203 13.232369 13.607826 13.323805 6.535246 7.973159 6.721827 0.000000 5.740559 5.640826 5.704552 4.892300 7.453873 4.710103 8.070765 8.396469 10.258707 3.449300 9.476262 9.752719 4.712371 3.919608 2.175881 11.763869 4.131451 3.440940 1.096160 2.180396 4.763842 5.550271 7.591894 8.198813 10.075321 10.535679 5.498114 4.144539 5.016786 2.519814 12.326344 12.123071 12.166074 3.744926 5.086045 3.580169 4.348020 0.000000 6.472778 7.165873 7.151269 6.766922 8.996831 5.447872 9.767608 9.773910 11.823538 3.940412 11.162839 11.167843 6.008833 3.443100 3.445489 13.339012 5.870985 2.181615 2.182719 1.095968 5.938565 5.968379 9.389228 9.407655 11.836810 11.846379 6.525610 5.157399 4.348302 4.359250 13.757995 13.821122 13.757740 5.284944 6.910961 5.637665 2.512636 2.514408 0.000000 0.6793955 0.1344357 0.1256518 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= 239 239 239 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11674 LenP2D= 35272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1509.09318087002 -1508.82978423429 0.263396635735 -1509.33662096126 -0.506836726976 -1509.52799860563 -0.191377644364 -1509.62422363353 -0.096225027899 -1509.63874600468 -0.014522371152 -1509.64032050946 -0.001574504783 -1509.64049771030 -0.000177200841 -1509.64052731541 -0.000029605104 -1509.64053130350 -0.000003988092 -1509.64083890830 -0.000307604796 -1509.64084163980 -0.000002731501 -1509.64083971632 0.000001923474 -1509.64084301922 -0.000003302900 -1509.64084310102 -0.000000081796 -1509.64084310340 -0.000000002380 -1509.64084310383 -0.000000000434 -1509.64084310378 0.000000000049 -1509.64084310376 0.000000000025 -1509.64084310 19 1.505009781900e+03 -7.251636552462e+03 2.386955965191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 3.89655306e-01 -2.47509089e-01 -3.50714793e-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 16 15 8 8 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 -0.017760861 -0.054974318 -0.019000883 0.043346102 -0.049751815 -0.053403075 0.013795961 0.006706106 -0.022111750 -0.013450421 0.062632094 0.097060908 -0.006978705 0.009709495 0.000698634 -0.009335729 -0.002045259 0.022079971 0.000871520 0.001336206 0.014089747 -0.001784647 -0.000559056 -0.015483496 0.005461633 -0.004966575 0.000072515 -0.004773751 -0.001396900 0.009242253 0.000487322 0.000072340 0.001241385 -0.000477618 -0.000258874 -0.001069723 -0.007251640 0.006996870 -0.022889438 -0.002268785 -0.004294713 -0.002063068 0.006491914 0.002415142 0.010873689 0.011125062 -0.006095317 -0.000791484 0.000813673 0.007827477 0.010469728 -0.007233066 -0.003137852 -0.007761701 0.000089214 0.009816836 0.002945243 -0.005309429 0.009250921 -0.002884382 0.001256261 0.000852337 -0.007023902 0.002773369 0.001774242 -0.003676394 -0.002895921 0.001608295 -0.000894940 -0.001644081 0.001564499 0.001995778 0.003239826 -0.001562720 0.004208783 0.002229591 -0.002160336 -0.004605642 -0.005965211 0.004838241 0.004234912 0.001084304 0.001052831 -0.000157904 -0.000398603 -0.005181317 -0.001342836 -0.001307156 -0.001750541 -0.001084912 -0.000519059 -0.001353468 -0.003759073 0.004032625 0.002238785 -0.000531366 0.000339861 -0.000953894 0.003924725 -0.004789909 0.004162635 -0.004062714 0.004021304 -0.000148128 -0.003832279 -0.000982024 -0.002251225 -0.001197881 -0.003894822 -0.000684819 -0.003294893 0.000729466 0.004486375 0.001659888 -0.003167572 0.004185402 -0.001874423 0.097060908 0.015605396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.68120818253 -1509.68122706312 -0.000018880589 -1509.68122472817 0.000002334952 -1509.68122722869 -0.000002500519 -1509.68122728216 -0.000000053465 -1509.68122729319 -0.000000011036 -1509.68122729339 -0.000000000197 -1509.68122729341 -0.000000000019 -1509.68122729 8 1.503468713942e+03 -7.085255060665e+03 2.304726958967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.084289 -76.470624 -18.787821 -18.743425 -9.951363 -9.934797 -9.932683 -9.929993 -9.924112 -9.923870 -9.917364 -9.917264 -9.916070 -9.906135 -9.905736 -9.905093 -9.904539 -9.902625 -9.899256 -9.884875 -7.684344 -6.442970 -5.707327 -5.703537 -5.693775 -4.660294 -4.658972 -4.657359 -0.940867 -0.875083 -0.794895 -0.777688 -0.722644 -0.717098 -0.690193 -0.684949 -0.672001 -0.661557 -0.639978 -0.596385 -0.574040 -0.562971 -0.544539 -0.543994 -0.522786 -0.507356 -0.463656 -0.455635 -0.432795 -0.425399 -0.420877 -0.412583 -0.407173 -0.404928 -0.388308 -0.386303 -0.382915 -0.372145 -0.371574 -0.369946 -0.357292 -0.354930 -0.349550 -0.339297 -0.333607 -0.325289 -0.318079 -0.313169 -0.311388 -0.305616 -0.300629 -0.291600 -0.287251 -0.247222 -0.240125 -0.239058 -0.233945 -0.229111 -0.224260 -0.220287 -0.203296 -0.080147 -0.058318 -0.054143 -0.048982 -0.036781 0.001102 0.014906 0.042021 0.057792 0.085396 0.087743 0.089727 0.098550 0.099270 0.112041 0.114470 0.118669 0.129327 0.132594 0.138319 0.141250 0.145266 0.150401 0.153699 0.156264 0.159294 0.164767 0.169994 0.171912 0.177114 0.179516 0.181001 0.193352 0.196457 0.210571 0.217445 0.224154 0.237142 0.239184 0.250521 0.259637 0.267868 0.269313 0.272363 0.276139 0.283856 0.288302 0.292249 0.304928 0.306370 0.313428 0.320635 0.327359 0.330260 0.336031 0.347891 0.350734 0.355745 0.357545 0.361701 0.367770 0.374841 0.377423 0.380323 0.388318 0.391441 0.394580 0.399426 0.406558 0.407899 0.414420 0.415788 0.422113 0.426259 0.437587 0.445914 0.463556 0.471048 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74112 1.22723 0.97923 1.00777 1.07582 0.90287 1.79243 1.80283 1.79764 0.21253 0.21115 0.21183 0.60967 0.74057 0.67726 0.54431 0.83780 0.66196 0.74231 1.22720 0.95551 1.02573 1.01889 0.48429 1.83128 1.82880 1.82879 0.16455 0.16590 0.16539 0.58472 0.54172 0.54764 0.38327 0.39444 0.17666 1.13247 0.85935 0.94049 0.95504 1.13735 1.12609 1.12395 0.41258 0.38550 0.42844 1.13271 0.85911 0.96047 1.02293 1.19220 1.13734 0.97989 0.48902 0.47762 0.37271 1.17435 0.81404 0.73688 0.61862 0.84247 0.83987 0.93438 0.00191 0.22127 -0.03233 1.17435 0.81412 0.71320 0.90579 0.87499 0.93014 0.83132 0.19606 0.25351 0.19397 1.17441 0.81402 0.75574 0.54605 0.87708 0.78733 0.93952 0.07756 0.15909 0.15425 1.17441 0.81403 0.75635 0.54015 0.87638 0.79043 0.93775 0.05442 0.14137 0.14263 1.17446 0.81404 0.76230 0.39004 0.86178 0.77915 0.91796 -0.03062 0.11072 -0.22590 1.17442 0.81404 0.75882 0.35919 0.87842 0.90126 0.79757 -0.14167 -0.20561 0.12977 1.17440 0.81405 0.75276 0.54564 0.87694 0.80451 0.92936 0.12207 0.21093 0.13517 1.17440 0.81405 0.75250 0.54733 0.87767 0.80337 0.92971 0.12399 0.20541 0.13952 1.17446 0.81422 0.75115 0.60343 0.81636 0.81870 0.93014 0.12051 0.05226 0.14980 1.17441 0.81406 0.75364 0.54974 0.88952 0.92956 0.78775 0.07018 0.19912 0.21323 1.17441 0.81403 0.75493 0.56446 0.92101 0.90111 0.78555 0.18584 0.03881 0.24184 1.17419 0.81433 0.72362 0.73188 0.88505 0.91086 0.93759 0.16485 0.20885 0.25115 1.17423 0.81441 0.72857 0.67213 0.92778 0.87104 0.91890 0.21072 0.12658 0.20228 1.17442 0.81416 0.75631 0.51768 0.90760 0.90682 0.78855 0.15599 -0.02587 0.22548 1.17442 0.81414 0.75596 0.51934 0.88744 0.93104 0.78466 -0.00363 0.15319 0.20616 1.17443 0.81418 0.75586 0.53137 0.89784 0.91829 0.78405 0.09674 0.07078 0.19842 0.50159 0.17897 0.50874 0.21002 0.51085 0.21289 0.51234 0.22045 0.51507 0.24642 0.51516 0.24694 0.51522 0.25951 0.51006 0.25715 0.51584 0.25059 0.50953 0.20562 0.50944 0.26178 0.50571 0.25311 0.50958 0.26177 0.50688 0.28465 0.50874 0.26267 0.50800 0.24407 0.51610 0.25854 0.51587 0.25682 0.51599 0.25604 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 S P O O 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 -0.034023 0.932901 -0.501266 -0.623990 -0.151469 -0.887449 -0.285047 -0.227928 0.446069 0.533791 -0.365825 -0.367959 -0.231028 -0.381209 -0.382001 -0.802359 -0.646637 -0.221146 -0.222715 -0.241953 0.319446 0.281240 0.276253 0.267206 0.238505 0.237895 0.225263 0.232791 0.233571 0.284850 0.228772 0.241180 0.228643 0.208465 0.228585 0.247928 0.225358 0.227310 0.227980 0.00000 5.54448137e-01 -3.32518251e-01 -5.19049500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4093 -0.8452 -1.3193 2.1073 -109.7209 -124.6644 -132.9654 -13.2400 1.7242 -4.9222 12.7293 -2.2141 -10.5152 -13.2400 1.7242 -4.9222 34.1363 87.4371 30.3739 -7.9637 -41.2101 -7.6428 22.7444 8.8914 14.3229 3.0264 -7662.2430 -2516.6580 -839.2526 990.9260 330.8095 1312.1452 31.3794 180.2453 20.9994 -1595.3492 -1571.7517 -547.5514 18.6590 45.7237 431.6576 0 -1509.6812273 8.946E-9 1.296E-5 9.4639376,-1.6461546,-7.8177829,-9.8436201,1.2819078,-3.659514 C01 [X(C16H19O2P1S1)] 0.5544481 -0.3325183 -0.5190495 @ -0.000043126 -0.000028552 0.000016007 0.000009931 0.000066448 0.000039133 -0.000011781 -0.000002252 0.000016050 0.000007904 -0.000018966 -0.000027048 0.000007378 -0.000015057 -0.000013282 0.000042211 0.000004751 -0.000056467 -0.000011407 0.000002533 0.000002421 0.000018425 0.000003524 0.000003742 -0.000001309 0.000005654 0.000014508 -0.000011110 0.000001671 -0.000000787 -0.000002575 -0.000011130 -0.000002706 0.000003271 0.000018805 0.000007404 -0.000001481 -0.000000780 -0.000002802 0.000002759 -0.000005676 -0.000003019 -0.000004103 -0.000003308 -0.000002961 0.000005231 0.000004608 0.000009368 0.000011217 -0.000001184 0.000000485 0.000000202 -0.000000552 -0.000008290 -0.000008611 -0.000009408 -0.000006462 0.000001176 -0.000008058 -0.000004681 -0.000008476 -0.000005854 0.000002045 -0.000005421 -0.000007817 -0.000004190 -0.000001023 -0.000001673 0.000002692 0.000001933 0.000006500 0.000004870 -0.000003998 0.000001029 0.000003214 0.000004943 0.000006574 0.000004676 0.000010482 -0.000000970 0.000003051 0.000002857 0.000003652 0.000002742 0.000002229 -0.000001816 -0.000010504 -0.000003598 -0.000004459 -0.000001978 0.000000029 -0.000000224 0.000008629 -0.000000685 0.000004865 -0.000003232 0.000003465 0.000012499 0.000006240 -0.000003002 -0.000002780 0.000007850 -0.000005606 0.000003798 0.000007017 -0.000004877 -0.000000277 0.000004509 0.000002384 -0.000004281 -0.000009644 -0.000004552 -0.000005707 -0.000002657 -0.000001286 -0.000006132 -0.000005946 287.2087609999998 AuxInfo=1/0/N:17,16,13,11,12,7,8,9,5,4,3,2;20,18,19,14,15,6,10,1/E:(4,5)(6,7);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:39S1POO1C3CC3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s5;s5;;s6;s7s9;s8s9;s3;s10;s10;s9;s13;s14;s15;s18s19;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000146744 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.2087609999998 0 1 AuxInfo=1/0/N:17,16,13,11,12,7,8,9,5,4,3,2;20,18,19,14,15,6,10,1/E:(4,5)(6,7);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:39S1POO1C3CC3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s5;s5;;s6;s7s9;s8s9;s3;s10;s10;s9;s13;s14;s15;s18s19;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9832.inp" -scrdir="/scratch/" chk=000146744-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 000146744 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 32 31 16 16 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 30.9737634 15.9949146 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 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 1 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 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 (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| 0.000528 0.000090 0.112693 0.027676 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.288086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.3781193114 254 580 254 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 39 39 39 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 0 287.2087609999998 AuxInfo=1/0/N:17,16,13,11,12,7,8,9,5,4,3,2;20,18,19,14,15,6,10,1/E:(4,5)(6,7);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:39S1POO1C3CC3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s5;s5;;s6;s7s9;s8s9;s3;s10;s10;s9;s13;s14;s15;s18s19;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319925 0.000000 3.191973 1.736050 0.000000 3.242098 1.606769 2.881856 0.000000 3.409108 1.842019 2.734932 2.907341 0.000000 1.932540 3.193734 4.355347 3.129845 4.575051 0.000000 4.325521 2.797018 3.975664 3.205867 1.413665 5.093264 0.000000 3.985753 2.847536 3.040853 4.186971 1.413022 5.526954 2.456309 0.000000 5.879339 4.678500 5.282989 5.524171 2.837078 7.107139 2.464609 2.466107 0.000000 2.885221 3.956641 4.682009 3.723025 5.621708 1.507531 6.265473 6.524414 8.323637 0.000000 5.481631 4.118510 5.087598 4.606013 2.437723 6.372158 1.410580 2.825878 1.419381 7.611950 0.000000 5.218817 4.151877 4.400529 5.330047 2.436040 6.720727 2.823813 1.410387 1.420123 7.824346 2.438736 0.000000 3.630408 2.787916 1.491492 3.496423 4.172325 4.470346 5.357564 4.491300 6.773835 4.299957 6.540271 5.856380 0.000000 3.660490 5.166399 5.694842 5.116588 6.780584 2.548578 7.509035 7.534363 9.427767 1.419381 8.812436 8.833287 5.130732 0.000000 3.727286 4.003489 4.522981 3.400738 5.799375 2.535518 6.404130 6.789969 8.592523 1.420669 7.807594 8.124274 3.931638 2.447021 0.000000 7.318127 6.195969 6.737182 6.993621 4.354611 8.548081 3.855865 3.856175 1.517681 9.805644 2.554824 2.554392 8.225239 10.889953 10.098517 0.000000 4.786246 3.532534 2.494734 3.618039 4.937402 5.172744 5.890262 5.457138 7.499205 4.792313 7.103721 6.751020 1.530997 5.722394 3.967986 8.930707 0.000000 4.888476 6.160701 6.431720 6.008302 7.882180 3.845834 8.659369 8.614606 10.612435 2.459906 10.001368 9.962376 5.576737 1.412544 2.827233 12.098329 5.944245 0.000000 4.938009 5.223591 5.421305 4.634566 7.055657 3.835963 7.720656 7.971659 9.877856 2.458609 9.128235 9.339480 4.497788 2.823475 1.412746 11.391202 4.281342 2.446675 0.000000 5.425299 6.188163 6.314921 5.812684 8.005555 4.351919 8.755665 8.812616 10.818926 2.844448 10.145808 10.194142 5.298173 2.449781 2.452075 12.330734 5.304211 1.414962 1.414982 0.000000 2.461044 2.886671 4.306524 2.383189 4.183168 1.103096 4.457002 5.338531 6.673216 2.173377 5.768535 6.468431 4.606662 3.435901 2.676073 8.105565 5.090543 4.607466 4.071298 4.863687 0.000000 2.427717 4.054727 5.286783 4.063000 5.177574 1.102077 5.583643 6.063151 7.467334 2.187875 6.747670 7.146061 5.471263 2.740137 3.420538 8.834112 6.256140 4.127056 4.605837 4.891923 1.807986 0.000000 4.434217 2.899270 4.314801 2.733655 2.176976 4.768971 1.095505 3.445233 3.459462 5.912537 2.184860 3.919242 5.539892 7.225607 5.958843 4.738229 5.882298 8.351972 7.283479 8.380817 3.950227 5.267804 0.000000 3.837701 2.990644 2.653668 4.510339 2.178778 5.565131 3.446345 1.094284 3.457931 6.396095 3.920076 2.181109 3.954759 7.279787 6.678402 4.734193 5.093814 8.277201 7.753521 8.492745 5.563253 6.141451 4.345823 0.000000 6.309978 4.966998 6.050994 5.187211 3.429598 6.983108 2.170202 3.922175 2.178972 8.255501 1.096304 3.434226 7.470687 9.487256 8.423897 2.759244 7.921126 10.690021 9.758482 10.815279 6.275805 7.293289 2.510158 5.016359 0.000000 5.900884 5.017095 5.001524 6.302978 3.428059 7.543601 3.920195 2.169805 2.179088 8.602923 3.433799 1.096387 6.381775 9.522871 8.942326 2.757232 7.352271 10.626168 10.109253 10.897068 7.392594 7.941306 5.015607 2.504983 4.342605 0.000000 4.236865 3.617259 2.051661 4.534034 4.727507 5.319217 6.018582 4.727715 7.103406 5.125520 7.077695 6.026094 1.103039 5.765834 4.860969 8.486340 2.195023 6.127655 5.284913 5.908139 5.572303 6.248315 6.350659 3.978678 8.070235 6.372060 0.000000 3.006119 2.861062 2.131376 3.488276 4.473403 3.663498 5.629572 4.902150 7.197630 3.332430 6.885898 6.308836 1.108207 4.050846 3.135072 8.683284 2.199113 4.519354 3.720085 4.376892 3.996914 4.629973 5.719669 4.384086 7.794253 6.870702 1.797425 0.000000 3.665872 5.547207 6.158129 5.684764 6.986515 2.758243 7.710332 7.645019 9.477627 2.180056 8.931740 8.875219 5.744533 1.097180 3.441402 10.889127 6.531050 2.178005 3.920655 3.443076 3.776240 2.547357 7.496577 7.385182 9.607273 9.514685 6.294175 4.659810 0.000000 3.770326 3.428264 4.074723 2.510570 5.173769 2.722367 5.657703 6.274724 7.931484 2.172649 7.067260 7.566216 3.699118 3.435746 1.097088 9.426138 3.532591 3.924243 2.188683 3.451332 2.435904 3.719222 5.139210 6.285629 7.634894 8.444520 4.745947 3.163212 4.340031 0.000000 7.573315 6.693735 7.115037 7.667290 4.874339 8.957238 4.611113 4.112739 2.180298 10.219934 3.426312 2.723657 8.578354 11.210246 10.612229 1.103967 9.419285 12.431383 11.894985 12.749396 8.633928 9.184724 5.566778 4.822222 3.750035 2.521915 8.726508 9.010149 11.128507 10.021389 0.000000 8.026151 6.658513 7.035537 7.383447 4.848542 9.243831 4.351131 4.340694 2.173040 10.427813 3.087864 3.072610 8.504782 11.563901 10.592765 1.107449 9.077671 12.715497 11.839301 12.845145 8.749472 9.622477 5.190838 5.169912 3.201419 3.173780 8.731511 9.080077 11.642265 9.854874 1.780498 0.000000 7.717417 6.679323 7.439886 7.314202 4.875600 8.777646 4.108556 4.616920 2.180404 10.108453 2.717045 3.432443 8.929738 11.206922 10.439213 1.103830 9.600394 12.461252 11.775604 12.724723 8.269773 8.973815 4.820023 5.571108 2.509880 3.758379 9.283320 9.314523 11.173152 9.751282 1.788216 1.780820 0.000000 5.419964 4.497656 3.446495 4.520567 5.988282 5.660703 6.965394 6.464641 8.575689 4.997532 8.195929 7.777467 2.169345 5.724255 4.076332 10.008242 1.106482 5.682479 4.017001 4.896274 5.701088 6.723653 6.926239 6.010516 9.015047 8.329714 2.539095 2.545427 6.598076 3.859556 10.465267 10.157347 10.689905 0.000000 5.524215 3.946295 2.733949 4.085251 5.020227 6.067672 5.924187 5.415359 7.322612 5.824706 7.010714 6.589028 2.181349 6.800496 5.001747 8.674727 1.103598 7.047721 5.332861 6.385574 5.886755 7.147477 5.998781 5.079626 7.816834 7.134557 2.541128 3.113779 7.581217 4.448884 9.183373 8.691927 9.399109 1.793254 0.000000 4.654630 3.273543 2.796747 2.888285 4.787298 4.691994 5.534668 5.572659 7.418948 4.337575 6.822697 6.852818 2.183446 5.428365 3.354202 8.872136 1.103309 5.708413 3.790116 5.004621 4.432863 5.794061 5.332953 5.406501 7.537434 7.586814 3.110484 2.544395 6.296277 2.702967 9.457866 9.045843 9.435205 1.793521 1.791314 0.000000 5.663571 7.124782 7.334886 7.064718 8.802402 4.724248 9.615057 9.456451 11.487622 3.450784 10.930066 10.791281 6.441919 2.177393 3.923207 12.956830 6.874946 1.095984 3.440793 2.180242 5.564620 4.834992 9.344487 9.061304 11.634105 11.402268 6.876714 5.372094 2.506039 5.020202 13.232369 13.607826 13.323805 6.535245 7.973159 6.721827 0.000000 5.740559 5.640826 5.704553 4.892301 7.453874 4.710103 8.070766 8.396469 10.258707 3.449300 9.476262 9.752720 4.712371 3.919608 2.175881 11.763869 4.131452 3.440940 1.096160 2.180396 4.763843 5.550272 7.591894 8.198813 10.075321 10.535680 5.498113 4.144539 5.016786 2.519814 12.326345 12.123072 12.166075 3.744926 5.086046 3.580170 4.348020 0.000000 6.472778 7.165872 7.151269 6.766921 8.996831 5.447872 9.767607 9.773910 11.823538 3.940412 11.162838 11.167843 6.008833 3.443099 3.445488 13.339012 5.870985 2.181614 2.182718 1.095967 5.938564 5.968378 9.389227 9.407654 11.836809 11.846378 6.525609 5.157398 4.348301 4.359249 13.757994 13.821122 13.757740 5.284944 6.910961 5.637665 2.512636 2.514408 0.000000 C16H19O2PS 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 0 287.2087609999998 AuxInfo=1/0/N:17,16,13,11,12,7,8,9,5,4,3,2;20,18,19,14,15,6,10,1/E:(4,5)(6,7);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:39S1POO1C3CC3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s5;s5;;s6;s7s9;s8s9;s3;s10;s10;s9;s13;s14;s15;s18s19;s6;s6;s7;s8;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6793955 0.1344357 0.1256518 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= 13861 NPrTT= 68371 LenC2= 11674 LenP2D= 35272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1509.13063093453 -1508.56526361085 0.565367323681 -1509.11717288345 -0.551909272598 -1508.51920718300 0.597965700452 -1509.67141670186 -1.152209518870 -1509.67234675223 -0.000930050364 -1509.68024887034 -0.007902118107 -1509.68095351774 -0.000704647402 -1509.68105224220 -0.000098724460 -1509.68106775922 -0.000015517022 -1509.68107088920 -0.000003129978 -1509.68116719212 -0.000096302925 -1509.68117017375 -0.000002981622 -1509.68116680759 0.000003366159 -1509.68117125790 -0.000004450310 -1509.68117148482 -0.000000226918 -1509.68117148948 -0.000000004662 -1509.68117148972 -0.000000000242 -1509.68117148979 -0.000000000073 -1509.68117148979 0.000000000007 -1509.68117149 20 1.503468862305e+03 -7.085255140429e+03 2.304726987323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 740000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.51D+02 8.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.56D+02 2.18D+00. 117 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.87D-01 6.96D-02. 117 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.41D-04 1.28D-03. 88 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.61D-08 2.18D-05. 8 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.37D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.37D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.734 -9.237 176.488 6.681 5.991 174.297 514.068 -12.379 338.575 11.678 32.371 416.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4562.900S Mon Oct 2 20:59:52 2017 -88.08427 -76.47061 -18.78781 -18.74343 -9.95136 -9.93480 -9.93268 -9.92999 -9.92411 -9.92387 -9.91736 -9.91726 -9.91608 -9.90614 -9.90574 -9.90510 -9.90455 -9.90263 -9.89927 -9.88488 -7.68433 -6.44296 -5.70731 -5.70352 -5.69376 -4.66029 -4.65897 -4.65735 -0.94087 -0.87508 -0.79489 -0.77769 -0.72264 -0.71710 -0.69019 -0.68495 -0.67201 -0.66156 -0.63998 -0.59639 -0.57404 -0.56297 -0.54454 -0.54400 -0.52279 -0.50735 -0.46365 -0.45563 -0.43279 -0.42540 -0.42088 -0.41258 -0.40718 -0.40493 -0.38831 -0.38630 -0.38292 -0.37215 -0.37158 -0.36995 -0.35729 -0.35494 -0.34955 -0.33930 -0.33361 -0.32529 -0.31809 -0.31317 -0.31139 -0.30562 -0.30063 -0.29160 -0.28725 -0.24721 -0.24012 -0.23906 -0.23394 -0.22911 -0.22427 -0.22029 -0.20328 -0.08014 -0.05831 -0.05415 -0.04898 -0.03678 0.00109 0.01493 0.04202 0.05782 0.08541 0.08773 0.08972 0.09855 0.09926 0.11205 0.11447 0.11866 0.12933 0.13259 0.13831 0.14125 0.14527 0.15041 0.15369 0.15626 0.15929 0.16476 0.16999 0.17191 0.17712 0.17952 0.18100 0.19334 0.19646 0.21056 0.21745 0.22412 0.23713 0.23917 0.25051 0.25964 0.26787 0.26931 0.27235 0.27610 0.28381 0.28829 0.29226 0.30493 0.30634 0.31344 0.32064 0.32735 0.33025 0.33604 0.34790 0.35072 0.35574 0.35756 0.36172 0.36776 0.37482 0.37742 0.38031 0.38825 0.39145 0.39459 0.39941 0.40652 0.40789 0.41438 0.41575 0.42213 0.42627 0.43760 0.44590 0.46357 0.47105 0.47618 0.49377 0.49659 0.50252 0.50924 0.53129 0.54971 0.56504 0.58973 0.59325 0.60741 0.61507 0.62006 0.62636 0.62944 0.65193 0.66150 0.68117 0.69899 0.70030 0.71107 0.72245 0.73177 0.73582 0.75270 0.78631 0.79355 0.81023 0.84042 0.86012 0.87763 0.88724 0.90566 0.90758 0.92020 0.92701 0.92890 0.95934 0.96998 0.98486 0.99713 1.00644 1.01778 1.02995 1.03773 1.05409 1.06627 1.07438 1.08613 1.10846 1.11351 1.13595 1.14876 1.15510 1.17837 1.20096 1.20968 1.23993 1.26024 1.27583 1.30849 1.33421 1.36690 1.44802 1.49937 1.52748 1.63153 4.68329 4.78255 4.80952 5.15179 5.16436 5.21715 6.29118 7.38477 22.29891 22.30893 22.48437 22.52579 22.53024 22.55695 22.56018 22.60536 22.61084 22.62476 22.64403 22.66209 22.67496 22.69270 22.76919 22.78023 41.46872 41.49784 166.66517 191.61443 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 S P O O 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 -0.034166 0.933379 -0.501385 -0.624102 -0.151507 -0.887566 -0.285188 -0.227870 0.446052 0.533779 -0.365809 -0.367985 -0.230932 -0.381183 -0.382089 -0.802343 -0.646708 -0.221131 -0.222748 -0.241921 0.319498 0.281236 0.276327 0.267201 0.238519 0.237904 0.225253 0.232728 0.233586 0.284892 0.228770 0.241176 0.228643 0.208484 0.228606 0.247935 0.225355 0.227335 0.227974 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 S P O O C C C C C C C C C C C C C C C C -0.034166 0.933379 -0.501385 -0.624102 -0.151507 -0.286831 -0.008860 0.039331 0.446052 0.533779 -0.127291 -0.130081 0.227049 -0.147598 -0.097197 -0.103753 0.038317 0.004224 0.004587 -0.013947 0.00000 6.53947110e-01 6.46413892e-02 -5.05283346e-01 3.34734500e+02 -9.23745633e+00 1.76487993e+02 6.68123227e+00 5.99060239e+00 1.74296635e+02 -31.2583 -14.7828 -5.8233 -1.6872 0.0014 0.0019 0.0021 15.8651 19.7324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1954 15.8536 19.2560 31.3905 40.0135 54.3385 59.0974 68.6869 98.6116 105.3446 131.6302 138.6786 155.1415 199.5299 216.7541 259.1432 271.0918 274.9359 301.6256 311.2229 339.8463 370.3917 380.7695 399.9931 405.8173 435.4102 462.0395 471.4556 512.7180 550.3398 604.4124 616.1262 617.2821 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