Gaussian 09 GINC-KIMIK2034 CBGUSER 000243379 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2477999999998 0 1 AuxInfo=1/0/N:22,13,21,16,19,20,14,15,17,18,9,10,8,12,7,11,6,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38SO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32326.inp" -scrdir="/scratch/" chk=000243379.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 5 7 11 6 8 11 25 9 10 13 23 24 14 26 15 27 12 17 18 22 28 16 29 16 30 31 19 32 20 33 21 34 21 35 36 37 38 1.4479 1.4474 1.7599 1.7211 1.2124 1.405 1.4934 1.4294 1.032 1.4024 1.3979 1.5042 1.126 1.1132 1.3953 1.0952 1.4004 1.1005 1.4991 1.4009 1.4018 1.3304 1.0964 1.4015 1.0887 1.3965 1.0898 1.0908 1.3978 1.0915 1.3973 1.0914 1.399 1.0894 1.3992 1.0893 1.0899 1.081 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 5 11 1 1 9 5 5 5 13 13 23 7 7 14 7 7 15 4 4 6 11 11 17 8 8 22 9 9 16 10 10 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 13 13 37 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 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 3 5 7 5 7 7 6 8 8 11 25 25 9 10 10 13 23 24 23 24 24 14 26 26 15 27 27 6 12 12 17 18 18 22 28 28 16 29 29 16 30 30 15 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 37 38 38 118.2217 108.6045 109.9394 103.122 111.4717 104.3143 111.1306 117.3652 116.0469 116.79 116.141 117.92 118.4353 121.486 120.0711 110.3411 106.9766 112.4894 108.6068 111.6538 106.5177 120.0532 120.2658 119.679 119.8367 120.909 119.2356 123.0541 124.3401 112.4605 121.1856 118.3316 120.4599 122.902 114.5969 122.4893 119.8398 120.0902 120.07 120.0393 119.6084 120.3513 120.1544 119.8152 120.0299 119.5931 120.3183 120.0868 119.6345 119.9698 120.3936 120.0957 119.8505 120.0537 120.0496 119.8901 120.0594 120.1625 119.9245 119.9126 122.9204 124.3022 112.7748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 8 8 1 1 1 6 6 6 5 5 25 25 1 1 10 10 1 1 9 9 5 5 23 23 24 24 7 7 26 26 7 7 27 27 4 4 6 6 11 11 18 18 11 11 17 17 8 8 28 28 9 9 29 29 10 10 30 30 12 12 32 32 12 12 33 33 17 17 34 34 18 18 35 35 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 6 8 6 8 9 10 9 10 9 10 11 25 11 25 13 23 24 13 23 24 4 12 4 12 14 26 14 26 15 27 15 27 22 28 22 28 22 28 16 29 16 29 16 30 16 30 17 18 17 18 19 32 19 32 20 33 20 33 37 38 37 38 15 31 15 31 14 31 14 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 46.3045 -90.5915 172.5188 35.6229 -70.9055 152.1986 33.8357 -147.1644 -99.2623 79.7376 150.1195 -30.8806 123.1969 -90.4868 -99.2932 47.0232 -156.284 -38.3163 78.3068 68.9048 -173.1274 -56.5043 -12.5478 171.6648 -158.2522 25.9604 178.198 -2.3194 -0.8165 178.6661 -178.2629 3.3188 0.7209 -177.6974 -156.12 25.0994 86.9187 -91.8619 -30.2384 150.981 0.2914 -179.7779 -179.1942 0.7364 -0.1033 -179.7331 178.3416 -1.2882 -125.6498 52.618 50.0739 -131.6582 178.8242 -0.6823 0.593 -178.9134 -179.1066 0.3581 -0.8257 178.639 -178.2196 1.1536 0.4659 179.8391 0.3267 -179.905 -179.604 0.1643 -0.4213 179.8109 179.2057 -0.5621 -0.0152 -179.9024 179.4924 -0.3948 0.4804 -179.8485 -178.982 0.6891 -0.3265 179.8933 179.5605 -0.2197 0.0922 179.8724 -179.5785 0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 12424 LenP2D= 38745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00343 0.00427 0.00789 0.00904 0.01248 0.01553 0.01701 0.01728 0.01785 0.02021 0.02078 0.02086 0.02099 0.02101 0.02101 0.02105 0.02106 0.02109 0.02112 0.02114 0.02120 0.02125 0.02172 0.02236 0.02403 0.02600 0.03012 0.03099 0.03746 0.05052 0.05305 0.06525 0.06735 0.07245 0.08361 0.10256 0.12092 0.13105 0.14059 0.15076 0.15606 0.15757 0.15931 0.15958 0.15986 0.15995 0.15996 0.16000 0.16004 0.16021 0.16057 0.16093 0.16301 0.16309 0.18828 0.20883 0.21740 0.21950 0.22005 0.22012 0.22120 0.22269 0.22588 0.23336 0.23947 0.24589 0.25484 0.26882 0.29412 0.30949 0.32284 0.32667 0.33048 0.33613 0.34049 0.34093 0.34327 0.34636 0.34675 0.34739 0.34840 0.34844 0.34882 0.34895 0.34953 0.35001 0.35902 0.35965 0.40510 0.41600 0.41734 0.41941 0.42141 0.42755 0.45182 0.45331 0.45683 0.45835 0.45873 0.45908 0.46168 0.47230 0.50704 0.59451 0.61945 0.80862 0.95589 RFO step: Lambda=-1.50322212D-07. 1 2 0.00134160 0.00000080 0.00000081 0.00000065 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 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 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 3.11913 3.11189 4.27804 3.57163 2.38092 2.57675 2.84881 2.69772 1.95142 2.65406 2.65576 2.86437 2.08806 2.10140 2.67437 2.07297 2.67203 2.06924 2.82568 2.68534 2.68156 2.56192 2.07510 2.67489 2.06910 2.67440 2.06946 2.07028 2.66784 2.07212 2.66397 2.06943 2.67277 2.06974 2.67596 2.06978 2.07051 2.06986 2.07351 2.07980 1.70644 1.91648 2.00301 1.87229 1.87430 1.76136 1.77915 1.95104 2.10889 2.11110 2.04901 2.07232 2.03991 2.17095 1.90809 1.84080 1.96880 1.93601 1.93513 1.87286 2.04329 2.12147 2.11820 2.04958 2.09973 2.13388 2.12394 2.17270 1.98575 2.12157 2.06689 2.09383 2.16337 2.01505 2.10471 2.10205 2.08167 2.09944 2.09645 2.08702 2.09971 2.10389 2.08982 2.08946 2.08940 2.09091 2.09940 2.09407 2.07586 2.11326 2.09833 2.08951 2.09511 2.09540 2.09274 2.09504 2.09478 2.09419 2.09408 2.11631 2.12870 2.03806 -0.10900 -2.12112 2.11104 0.09893 -2.09252 2.17855 -1.01700 2.12811 2.98199 -0.15608 0.82034 -2.31773 1.45015 -1.50656 -2.95338 0.37310 -2.99839 -0.91578 1.12315 1.41664 -2.78393 -0.74501 0.23101 -2.95166 -3.08910 0.01141 3.12788 -0.03613 -0.01752 3.10165 -3.12514 0.01327 0.02019 -3.12458 -2.23900 0.91404 2.02144 -1.10871 -0.05766 3.09538 0.00340 3.13807 -3.11581 0.01885 -0.00867 3.13257 3.13617 -0.00577 -2.46433 0.63189 0.71967 -2.46730 3.12452 0.07212 0.02898 -3.02341 -3.13220 0.00745 -0.03524 3.10441 -3.11118 0.01313 0.01841 -3.14047 0.00694 -3.14148 -3.12766 0.00711 -0.00420 -3.13897 3.13774 0.00297 -0.00229 -3.12033 3.04966 -0.06838 0.01472 -3.13102 -3.12489 0.01256 -0.01823 3.14108 3.09973 -0.02414 0.01200 3.13587 -3.12544 -0.00157 -0.00002 0.00017 0.00002 0.00000 0.00009 0.00005 0.00003 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00006 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00007 0.00001 0.00007 -0.00008 -0.00005 0.00000 0.00005 -0.00041 -0.00022 -0.00060 -0.00042 -0.00016 0.00002 0.00161 0.00137 0.00204 0.00179 0.00122 0.00097 0.00006 -0.00028 0.00014 -0.00021 -0.00029 -0.00026 -0.00008 0.00003 0.00005 0.00023 0.00010 -0.00028 0.00043 0.00005 -0.00003 0.00007 0.00024 0.00033 -0.00011 0.00010 -0.00037 -0.00017 0.00172 0.00163 0.00178 0.00169 0.00149 0.00140 0.00005 -0.00004 -0.00005 -0.00013 0.00022 0.00030 0.00001 0.00008 0.00029 0.00011 0.00068 0.00050 -0.00006 -0.00018 0.00012 -0.00001 -0.00001 0.00014 -0.00018 -0.00004 -0.00012 -0.00021 -0.00003 -0.00011 -0.00018 -0.00006 -0.00010 0.00002 0.00004 -0.00008 -0.00003 -0.00015 -0.00005 -0.00006 0.00008 0.00007 0.00017 0.00017 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00010 -0.00010 -0.00010 -0.00010 3.11915 3.11226 4.27903 3.57163 2.38108 2.57673 2.84891 2.69756 1.95142 2.65402 2.65580 2.86431 2.08814 2.10136 2.67440 2.07299 2.67197 2.06924 2.82573 2.68537 2.68152 2.56195 2.07508 2.67483 2.06909 2.67442 2.06946 2.07027 2.66786 2.07212 2.66396 2.06942 2.67273 2.06974 2.67596 2.06978 2.07051 2.06983 2.07348 2.07963 1.70601 1.91631 2.00358 1.87217 1.87465 1.76102 1.77941 1.95090 2.10903 2.11107 2.04895 2.07244 2.03981 2.17093 1.90790 1.84080 1.96873 1.93611 1.93512 1.87305 2.04333 2.12144 2.11819 2.04955 2.09964 2.13399 2.12393 2.17260 1.98584 2.12140 2.06704 2.09385 2.16330 2.01512 2.10471 2.10201 2.08166 2.09950 2.09649 2.08702 2.09968 2.10390 2.08985 2.08941 2.08940 2.09086 2.09946 2.09403 2.07589 2.11326 2.09830 2.08949 2.09515 2.09543 2.09279 2.09497 2.09479 2.09426 2.09400 2.11626 2.12870 2.03811 -0.10941 -2.12134 2.11044 0.09851 -2.09268 2.17858 -1.01539 2.12948 2.98402 -0.15429 0.82156 -2.31676 1.45021 -1.50684 -2.95324 0.37289 -2.99868 -0.91604 1.12307 1.41666 -2.78388 -0.74477 0.23111 -2.95195 -3.08866 0.01147 3.12785 -0.03606 -0.01728 3.10198 -3.12526 0.01336 0.01982 -3.12474 -2.23728 0.91567 2.02322 -1.10702 -0.05617 3.09678 0.00345 3.13803 -3.11586 0.01872 -0.00845 3.13287 3.13618 -0.00569 -2.46405 0.63200 0.72034 -2.46680 3.12446 0.07193 0.02911 -3.02342 -3.13221 0.00759 -0.03542 3.10438 -3.11130 0.01292 0.01838 -3.14058 0.00676 -3.14154 -3.12776 0.00713 -0.00416 -3.13905 3.13771 0.00282 -0.00234 -3.12039 3.04974 -0.06831 0.01489 -3.13084 -3.12487 0.01258 -0.01820 3.14112 3.09978 -0.02409 0.01190 3.13577 -3.12554 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000020 0.005674 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455083e-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 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 5 7 11 6 8 11 25 9 10 13 23 24 14 26 15 27 12 17 18 22 28 16 29 16 30 31 19 32 20 33 21 34 21 35 36 37 38 1.6506 1.6467 2.2638 1.89 1.2599 1.3636 1.5075 1.4276 1.0326 1.4045 1.4054 1.5158 1.105 1.112 1.4152 1.097 1.414 1.095 1.4953 1.421 1.419 1.3557 1.0981 1.4155 1.0949 1.4152 1.0951 1.0955 1.4118 1.0965 1.4097 1.0951 1.4144 1.0953 1.4161 1.0953 1.0957 1.0953 1.0973 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 5 1 1 6 5 5 11 1 1 9 5 5 5 13 13 23 7 7 14 7 7 15 4 4 6 11 11 17 8 8 22 9 9 16 10 10 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 13 13 37 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 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 3 5 7 5 7 7 6 8 8 11 25 25 9 10 10 13 23 24 23 24 24 14 26 26 15 27 27 6 12 12 17 18 18 22 28 28 16 29 29 16 30 30 15 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 37 38 38 119.1637 97.7715 109.806 114.7641 107.2744 107.3896 100.9185 101.9379 111.7865 120.8304 120.9573 117.3994 118.7352 116.8785 124.386 109.3255 105.4703 112.804 110.9253 110.8747 107.3072 117.072 121.5513 121.364 117.432 120.3054 122.2623 121.693 124.4863 113.775 121.5571 118.4243 119.9676 123.9518 115.4538 120.5912 120.4386 119.2711 120.2891 120.1179 119.5776 120.3045 120.544 119.7378 119.717 119.7139 119.8003 120.2868 119.9813 118.9378 121.0808 120.2253 119.7202 120.0408 120.0574 119.9054 120.0367 120.0219 119.9884 119.9819 121.2555 121.9653 116.7722 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 8 8 1 1 1 6 6 6 5 5 25 25 1 1 10 10 1 1 9 9 5 5 23 23 24 24 7 7 26 26 7 7 27 27 4 4 6 6 11 11 18 18 11 11 17 17 8 8 28 28 9 9 29 29 10 10 30 30 12 12 32 32 12 12 33 33 17 17 34 34 18 18 35 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 6 8 6 8 9 10 9 10 9 10 11 25 11 25 13 23 24 13 23 24 4 12 4 12 14 26 14 26 15 27 15 27 22 28 22 28 22 28 16 29 16 29 16 30 16 30 17 18 17 18 19 32 19 32 20 33 20 33 37 38 37 38 15 31 15 31 14 31 14 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -6.2455 -121.5312 120.9538 5.6681 -119.8924 124.8219 -58.27 121.932 170.8553 -8.9428 47.0018 -132.7962 83.0874 -86.3193 -169.2162 21.3771 -171.7952 -52.4701 64.3517 81.1674 -159.5075 -42.6858 13.236 -169.1179 -176.9922 0.6539 179.2144 -2.0703 -1.0039 177.7114 -179.0575 0.7602 1.1571 -179.0252 -128.2854 52.3705 115.8199 -63.5242 -3.3037 177.3522 0.1948 179.7981 -178.523 1.0803 -0.4967 179.4832 179.6893 -0.3307 -141.1959 36.2044 41.234 -141.3656 179.0216 4.132 1.6606 -173.2289 -179.4619 0.4269 -2.0189 177.8699 -178.2574 0.7521 1.0546 -179.9359 0.3976 -179.9936 -179.2017 0.4072 -0.2408 -179.8498 179.7794 0.1704 -0.1315 -178.782 174.7328 -3.9177 0.8434 -179.3939 -179.0429 0.7197 -1.0445 179.9709 177.6016 -1.383 0.6876 179.6723 -179.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2477999999998 AuxInfo=1/0/N:22,13,21,16,19,20,14,15,17,18,9,10,8,12,7,11,6,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38SO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447946 0.000000 1.447375 2.484656 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3.839840 2.743673 5.284691 4.542085 5.497053 6.432361 2.768534 2.184130 5.449041 6.838175 7.602169 7.773371 1.096519 3.448793 2.181022 3.927142 3.443778 5.845855 5.311627 4.105912 2.281588 4.888901 6.568973 6.098395 7.295639 8.528670 8.803088 0.000000 6.103070 5.315769 7.628047 2.723956 4.974678 3.934551 6.606656 6.170158 5.856103 8.008388 2.684460 2.171788 6.292454 6.786190 8.693418 8.156940 3.443927 1.095096 3.924626 2.186425 3.447607 6.815044 7.029738 6.453849 4.306946 4.770109 8.654045 6.276266 6.592224 9.785481 8.933081 4.342298 0.000000 6.293643 4.837078 7.147201 5.761510 6.247738 5.008457 7.644551 6.867788 7.721620 8.770520 4.715826 3.441822 7.555238 8.965562 9.872862 9.956481 2.173895 3.924710 1.095261 3.443875 2.179689 7.663160 7.719932 6.317929 4.424270 7.030048 8.905770 8.232319 9.281932 10.787535 10.928421 2.508604 5.019310 0.000000 7.892736 6.731526 9.303575 5.053485 7.018409 5.764152 8.612591 8.058600 7.979177 9.984455 4.676896 3.442059 8.210350 8.920489 10.733043 10.253351 3.928905 2.174061 3.443849 1.095281 2.181183 8.456063 9.007755 8.065589 5.756751 6.946514 10.540623 8.389975 8.731963 11.803422 11.026079 5.022026 2.521180 4.348677 0.000000 7.964715 6.547903 9.106645 6.198505 7.504284 6.160570 9.032065 8.327527 8.738743 10.300126 5.418542 3.923805 8.716342 9.839081 11.233485 11.022808 3.441957 3.439837 2.179461 2.180913 1.095666 8.799135 9.278329 8.002177 5.792910 7.849604 10.644289 9.187541 9.883613 12.234235 11.894936 4.348125 4.354565 2.510418 2.511840 0.000000 6.458765 7.097519 6.711745 6.323781 4.480470 4.693948 7.644217 3.533722 7.904128 8.512263 5.769544 6.488008 2.139769 9.045382 9.577646 9.816952 6.893050 7.200363 7.887576 8.151215 8.460101 1.095320 4.156601 3.764113 4.538964 7.423883 8.517789 2.482932 9.469471 10.359778 10.752522 6.742493 7.221067 8.419707 8.840222 9.342214 0.000000 5.535323 6.024554 5.576975 6.138469 3.958210 4.026961 7.049283 2.802264 7.546417 7.879792 5.312257 5.867997 2.148713 8.826598 9.111664 9.532536 5.910280 6.831799 6.876843 7.676038 7.693103 1.097257 3.528243 2.474489 3.552239 7.131430 7.727869 3.122036 9.395737 9.869313 10.554194 5.550516 7.121248 7.221323 8.518755 8.547411 1.867199 0.000000 0.3402154 0.1649092 0.1354377 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 252 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 12111 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.03D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1350.25005269474 -1349.99886570187 0.251186992875 -1350.71556147799 -0.716695776122 -1350.77445423330 -0.058892755305 -1350.91775205825 -0.143297824954 -1350.93486744682 -0.017115388569 -1350.93712816126 -0.002260714441 -1350.93751218976 -0.000384028496 -1350.93754626786 -0.000034078101 -1350.93755049924 -0.000004231380 -1350.93734662879 0.000203870441 -1350.93734637403 0.000000254762 -1350.93734701043 -0.000000636399 -1350.93734717157 -0.000000161135 -1350.93734721138 -0.000000039810 -1350.93734721453 -0.000000003155 -1350.93734721460 -0.000000000070 -1350.93734721464 -0.000000000042 -1350.93734721462 0.000000000027 -1350.93734721 19 1.347318649320e+03 -7.075693104924e+03 2.423270985060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38898201e+00 7.50775198e-01 8.90189136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049703935 -0.014004548 0.100794664 0.055884620 0.129711767 -0.125446516 -0.128174167 -0.127959868 -0.052077507 -0.026884616 -0.036578940 0.050301148 0.030842347 -0.017619767 0.010604151 0.008350485 -0.013555324 0.003728191 -0.011689485 0.028990229 0.054017430 -0.019932305 -0.001534572 -0.004560206 -0.000833907 0.006858608 -0.017942532 0.005782502 -0.019555782 0.004132262 0.023490682 0.039975804 -0.049160084 -0.008811605 -0.008782191 -0.002088184 -0.008871614 0.017058676 0.009947118 -0.003633044 0.005638591 0.001312482 0.001313815 -0.004965777 0.005643900 -0.004704240 0.007148021 0.008563291 -0.006669998 0.005751799 -0.007312040 0.001539725 -0.007994174 0.005390430 0.000875941 0.009999650 -0.002674242 0.007161082 -0.006056419 0.004590958 0.009887537 0.006204180 0.000830168 0.015142565 -0.017755043 -0.003298987 0.007534177 0.008326532 0.002961032 0.000359874 0.001149907 0.001336586 -0.000949824 0.005621327 0.002022931 0.001040979 -0.000558528 -0.000921525 -0.001357593 0.003881834 -0.002316153 -0.000201843 -0.002439500 0.001104244 -0.001673874 0.003430551 -0.001264253 0.000916191 -0.001686316 0.002396109 -0.000843397 0.001669987 0.002720946 -0.002602023 0.000718525 -0.001025533 -0.001112346 -0.002389592 0.000473226 0.000259711 0.003955467 -0.000872335 0.003337006 -0.001895373 0.001459441 0.003366752 0.001968043 0.000407253 0.002874710 -0.005620230 0.009779960 -0.000718756 0.002892446 -0.013557824 0.129711767 0.029998992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.03501778451 -1351.03508266642 -0.000064881908 -1351.03504077571 0.000041890708 -1351.03508216813 -0.000041392417 -1351.03531412863 -0.000231960500 -1351.03531283004 0.000001298592 -1351.03531426930 -0.000001439261 -1351.03531416396 0.000000105333 -1351.03531466359 -0.000000499623 -1351.03531467107 -0.000000007481 -1351.03531467131 -0.000000000237 -1351.03531467164 -0.000000000335 -1351.03531467175 -0.000000000113 -1351.03531467172 0.000000000034 -1351.03531467 14 1.345291618863e+03 -6.911101222152e+03 2.343062021142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.252498 -18.762286 -18.761611 -18.760244 -14.090228 -14.079152 -10.026609 -9.955084 -9.954878 -9.934563 -9.928856 -9.928737 -9.925182 -9.924460 -9.924359 -9.924074 -9.923297 -9.923244 -9.923157 -9.921762 -9.921487 -9.915032 -7.846284 -5.867013 -5.864881 -5.861031 -0.988994 -0.949194 -0.934635 -0.863242 -0.798910 -0.798009 -0.776523 -0.721927 -0.708055 -0.694680 -0.694469 -0.689884 -0.632381 -0.622418 -0.580931 -0.565398 -0.560853 -0.554674 -0.541672 -0.525869 -0.500596 -0.482799 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-0.47048 0.03623 -0.09211 -0.08403 0.37681 -0.28785 0.45755 -0.51840 -0.44092 0.27104 0.28169 -0.20727 -0.33973 0.14807 -0.26910 -0.05617 -0.10336 -0.11803 0.09010 0.54474 0.18035 -0.77269 -0.55429 0.13017 0.15184 -0.45068 -0.29510 0.39334 2.61196 0.47057 -0.25705 0.74596 -0.11559 -0.07267 0.09206 -1.20428 -2.08509 -0.27938 -0.27466 -0.29099 -0.06400 0.05500 -0.17704 -0.04156 -0.01761 -0.00141 0.00148 -0.05382 -0.00237 0.00685 -0.03284 -0.00867 -0.00304 0.00072 -0.00122 0.01228 -0.05102 0.00002 0.00235 0.01115 0.07565 0.01936 0.00192 -0.00125 -0.02559 0.01215 0.00587 0.00332 -0.00326 -0.01102 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74113 1.22722 0.97945 1.00396 1.15100 0.64748 1.79596 1.79869 1.79529 0.20941 0.20977 0.20946 0.68440 0.71005 0.67659 0.40258 0.52285 0.40798 1.13286 0.85895 0.97622 1.02257 1.01469 1.00517 1.23268 0.38857 0.39781 0.51708 1.13287 0.85893 0.97906 1.01995 1.09784 1.16862 0.98540 0.44010 0.49073 0.38199 1.13252 0.85915 0.97424 0.86837 1.16296 1.15535 1.05610 0.37307 0.40107 0.25384 1.16022 0.82984 0.91019 0.89395 0.83818 0.83703 1.07882 0.08322 0.15527 0.28078 1.15929 0.83094 0.84342 0.73008 0.95452 1.08270 1.02581 0.14865 0.31845 0.24537 1.17448 0.81391 0.75347 0.59639 0.87104 0.83230 0.85913 -0.06102 0.24523 -0.04517 1.17432 0.81414 0.73870 0.67598 0.96692 0.82196 0.85788 0.25483 0.05681 0.13839 1.17440 0.81400 0.75912 0.55916 0.97468 0.74881 0.88672 0.18536 0.18495 -0.05875 1.17440 0.81407 0.75652 0.54400 0.89293 0.76019 0.95773 -0.03028 0.20884 0.18173 1.17456 0.81393 0.79661 0.25295 0.86294 0.79019 0.82247 0.11606 0.11051 0.05268 1.17434 0.81396 0.75469 0.44788 0.87241 0.82641 0.91472 -0.02339 0.13012 -0.19105 1.17450 0.81417 0.76402 0.43997 0.81857 0.83691 0.91320 0.11253 0.03989 0.09976 1.17443 0.81415 0.75821 0.52711 0.90661 0.76103 0.93245 -0.02787 0.22809 0.15390 1.17442 0.81416 0.75772 0.52164 0.93496 0.76493 0.90142 0.15108 0.22463 -0.03840 1.17444 0.81417 0.75963 0.52312 0.92166 0.75383 0.92026 0.05056 0.23188 0.06590 1.17440 0.81401 0.75468 0.56857 0.91287 0.79301 0.90154 0.13841 0.17440 0.12730 1.17441 0.81403 0.75595 0.55875 0.88406 0.79138 0.92860 0.07191 0.20610 0.18342 1.17441 0.81412 0.75609 0.52766 0.88136 0.80102 0.92223 0.01698 0.20145 0.14443 1.17442 0.81415 0.75648 0.52404 0.89895 0.79313 0.91296 0.11221 0.16958 0.06237 1.17444 0.81416 0.75937 0.52664 0.90226 0.79308 0.89882 0.14386 0.20992 -0.00288 1.17447 0.81430 0.75843 0.58412 0.81363 0.88989 0.89986 0.20548 0.21823 0.19953 0.50664 0.22559 0.50887 0.27047 0.48764 0.19010 0.50055 0.17697 0.50600 0.20065 0.51175 0.24282 0.51399 0.24418 0.51423 0.24644 0.51478 0.25059 0.50931 0.20864 0.51201 0.22403 0.51495 0.24958 0.51510 0.25060 0.51517 0.25027 0.51164 0.26042 0.51222 0.26668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.826708 -0.546609 -0.555480 -0.236669 -0.067497 -0.339242 -0.039762 -0.499914 -0.228462 -0.260128 0.207108 0.279922 -0.013510 -0.228104 -0.206568 -0.215456 -0.359184 -0.368607 -0.239756 -0.218297 -0.219665 -0.557945 0.267763 0.220664 0.322260 0.322474 0.293350 0.245429 0.241827 0.239336 0.234631 0.282049 0.263954 0.235468 0.234304 0.234561 0.227940 0.221106 0.00000 8.27834215e-01 -7.17884345e-01 3.64992968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1041 -1.8247 0.9277 2.9356 -107.4969 -130.8506 -135.0949 -0.5871 -14.3072 6.0041 16.9839 -6.3698 -10.6141 -0.5871 -14.3072 6.0041 44.2895 3.7435 40.6980 50.0137 89.0803 51.5304 43.3254 29.9479 -9.1129 -9.7157 -6103.3138 -2523.2464 -1595.4423 -27.2409 203.8785 -169.7240 -406.4147 136.2665 -343.0290 -1585.0382 -1348.9070 -694.9993 -96.2308 43.4911 -86.6305 0 -1351.0353147 4.218E-9 3.576E-5 12.6271228,-4.7358113,-7.8913115,-0.4364755,-10.6370675,4.4639248 C01 [X(C16H16N2O3S1)] 0.8278342 -0.7178843 0.364993 @ 0.000064124 0.000006544 0.000155409 -0.000007811 -0.000020160 -0.000000085 -0.000089505 -0.000000900 -0.000145619 -0.000008932 -0.000015944 0.000100039 -0.000002009 0.000016344 -0.000016541 0.000061046 0.000063074 0.000043875 0.000014960 -0.000002002 0.000009619 0.000051130 -0.000044828 -0.000046620 -0.000014507 -0.000005356 -0.000009810 -0.000041442 0.000030140 -0.000001670 -0.000046402 -0.000015758 -0.000185718 0.000065560 -0.000018840 0.000071614 -0.000020928 0.000011231 0.000027607 -0.000022828 0.000013591 0.000019249 0.000024956 -0.000007808 -0.000002033 0.000019262 -0.000010745 -0.000000487 -0.000008926 0.000020595 -0.000027103 -0.000024460 0.000005241 -0.000022498 -0.000000961 -0.000001103 0.000001835 0.000004691 0.000002209 -0.000008616 0.000000389 0.000000021 -0.000004446 0.000017269 0.000005729 -0.000007682 -0.000033708 -0.000002271 0.000017735 -0.000009148 -0.000002768 0.000025438 -0.000008590 -0.000010560 0.000016406 0.000007684 0.000015011 -0.000001752 0.000011750 -0.000006250 -0.000000144 -0.000010398 -0.000007638 -0.000013187 0.000004483 -0.000005445 -0.000002451 -0.000000915 -0.000002706 0.000005372 -0.000002482 0.000001973 -0.000003667 -0.000001479 -0.000007766 0.000004896 0.000008481 0.000001527 0.000000302 -0.000002744 -0.000003550 -0.000000061 0.000003684 -0.000001745 -0.000005032 0.000001435 0.000000400 0.000008884 0.000003292 0.000006987 -0.000003277 -0.000006024 -0.000006476 0.000000216 300.2477999999998 AuxInfo=1/0/N:22,13,21,19,20,17,18,8,12,11,5,6,4;16,14,15,9,10,7,2,3,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:38S3O1O1O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243379 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2477999999998 0 1 AuxInfo=1/0/N:22,13,21,19,20,17,18,8,12,11,5,6,4;16,14,15,9,10,7,2,3,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:38S3O1O1O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1134.inp" -scrdir="/scratch/" chk=000243379-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000053 0.097043 0.027911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.7122411768 260 604 260 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:22,13,21,19,20,17,18,8,12,11,5,6,4;16,14,15,9,10,7,2,3,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:38S3O1O1O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.650571 0.000000 1.646741 2.843449 0.000000 3.759323 3.494923 5.353460 0.000000 2.263840 2.976560 3.310570 2.801995 0.000000 2.855457 2.765980 4.050225 2.348463 1.363556 0.000000 1.890025 2.900114 2.851733 3.994427 3.354801 4.120936 0.000000 2.968077 3.899552 3.268827 4.257013 1.507526 2.378610 4.281311 0.000000 2.845535 3.417488 4.140217 3.271945 3.614476 4.193567 1.404468 4.843005 0.000000 2.819388 3.944278 3.039104 5.390227 4.491208 5.387124 1.405365 5.122139 2.485365 0.000000 3.486885 2.965288 4.966835 1.259930 2.427443 1.427572 4.302984 3.725730 3.955479 5.689241 0.000000 4.506727 3.495928 5.886196 2.440641 3.720054 2.448464 5.478150 4.809287 5.156233 6.839070 1.495286 0.000000 4.400052 5.227785 4.758244 4.734775 2.466284 3.069081 5.510518 1.515760 5.840395 6.380145 4.276250 5.306536 0.000000 4.154035 4.737269 5.250238 4.344196 4.930814 5.558812 2.405106 6.099198 1.415214 2.844099 5.212726 6.374896 7.005272 0.000000 4.138031 5.126519 4.445286 6.085819 5.600369 6.498164 2.409424 6.322765 2.851691 1.413976 6.612401 7.785160 7.458607 2.458169 0.000000 4.661453 5.447129 5.372000 5.651617 5.779484 6.567373 2.771677 6.738932 2.456860 2.451622 6.411279 7.583722 7.731626 1.415489 1.415233 0.000000 4.572473 3.282597 5.706194 3.636084 4.227252 2.952129 5.838006 5.070937 5.800136 7.088607 2.545435 1.421023 5.758290 7.085810 8.162743 8.158488 0.000000 5.804874 4.806871 7.252446 2.976996 4.866885 3.654195 6.548966 5.987569 5.985041 7.937761 2.503895 1.419022 6.255969 7.043044 8.746306 8.353522 2.459149 0.000000 5.907556 4.503257 6.958806 4.830598 5.622021 4.320337 7.148715 6.388032 7.071364 8.370771 3.831503 2.449723 6.986603 8.298507 9.418065 9.383064 1.411762 2.829830 0.000000 6.903194 5.708788 8.270299 4.358375 6.114358 4.824187 7.739805 7.132491 7.225208 9.100324 3.803972 2.449529 7.396902 8.264493 9.928481 9.554933 2.833641 1.409712 2.451490 0.000000 6.949302 5.586857 8.145392 5.124073 6.430892 5.092335 8.004633 7.303904 7.704590 9.296370 4.322925 2.828139 7.715636 8.832682 10.235727 10.026240 2.450272 2.447899 1.414367 1.416058 0.000000 5.455435 6.094385 5.664268 5.702135 3.599127 3.848709 6.752999 2.535904 7.118760 7.613855 5.060272 5.814102 1.355709 8.323900 8.748391 9.063458 6.112775 6.691965 7.177251 7.670142 7.883851 0.000000 2.884683 4.188022 2.810461 4.846636 2.093369 3.254495 3.944980 1.104954 4.696829 4.525018 4.502105 5.688337 2.171357 5.834093 5.700765 6.263551 5.935408 6.890905 7.282174 8.075215 8.245502 3.233681 0.000000 3.127884 3.785326 3.150939 4.794482 2.192870 2.592661 4.765318 1.112015 5.471682 5.555050 4.013927 4.818784 2.176077 6.795908 6.863954 7.396960 4.769396 6.087225 5.992080 7.080099 7.038718 2.671252 1.785659 0.000000 3.297185 2.995333 4.211449 3.245083 2.091474 1.032648 4.844717 2.541357 5.082371 6.030310 2.112139 2.546007 3.195450 6.476621 7.237232 7.424287 2.605945 3.810241 3.871851 4.761563 4.785540 3.644120 3.522965 2.319315 0.000000 2.976482 3.219857 4.506986 2.207069 3.190387 3.506765 2.188194 4.600399 1.096967 3.474259 3.018538 4.219747 5.461715 2.195946 3.948312 3.458299 5.026364 4.951391 6.282622 6.224789 6.802895 6.683619 4.700758 5.233987 4.448328 0.000000 2.908284 4.116737 2.509996 6.077710 4.747494 5.673350 2.174194 5.093172 3.463634 1.094994 6.186062 7.277365 6.429071 3.938564 2.202564 3.458258 7.353196 8.482138 8.618016 9.597525 9.661583 7.573882 4.387863 5.370871 6.168322 4.358591 0.000000 4.763539 5.691661 5.276438 4.623970 2.732692 3.478223 5.526902 2.221272 5.665985 6.395657 4.447252 5.623608 1.098098 6.690636 7.314927 7.444288 6.300987 6.428002 7.558783 7.660761 8.159609 2.135180 2.609861 3.131140 3.864369 5.279083 6.579952 0.000000 5.017088 5.427691 6.240615 4.391662 5.496692 5.996183 3.401757 6.760950 2.171858 3.938975 5.433092 6.530959 7.520767 1.094921 3.450174 2.183079 7.388517 6.987624 8.533817 8.192954 8.900072 8.826640 6.598034 7.509330 6.959593 2.521641 5.033403 7.106424 0.000000 4.993491 6.019609 5.012110 7.174697 6.537202 7.485586 3.407206 7.118641 3.946798 2.174223 7.670956 8.832621 8.261161 3.450528 1.095112 2.183172 9.146038 9.821082 10.388201 10.987300 11.249746 9.530165 6.392103 7.620376 8.180808 5.043401 2.539172 8.128444 4.355228 0.000000 5.756966 6.504179 6.425949 6.518143 6.811362 7.595958 3.867219 7.769297 3.446075 3.441787 7.366148 8.520868 8.697666 2.177671 2.177216 1.095544 9.144355 9.199338 10.337185 10.388287 10.915319 10.041777 7.268756 8.462203 8.477153 4.361755 4.365941 8.336333 2.511167 2.510910 0.000000 3.829675 2.523465 4.783421 3.889221 3.839841 2.743673 5.284691 4.542085 5.497054 6.432360 2.768534 2.184130 5.449042 6.838175 7.602169 7.773372 1.096520 3.448793 2.181022 3.927142 3.443778 5.845855 5.311628 4.105913 2.281589 4.888901 6.568974 6.098395 7.295639 8.528670 8.803088 0.000000 6.103071 5.315770 7.628048 2.723956 4.974678 3.934550 6.606656 6.170158 5.856104 8.008388 2.684460 2.171788 6.292454 6.786190 8.693417 8.156940 3.443927 1.095095 3.924625 2.186425 3.447607 6.815044 7.029738 6.453849 4.306946 4.770109 8.654045 6.276266 6.592225 9.785481 8.933081 4.342298 0.000000 6.293643 4.837078 7.147202 5.761510 6.247738 5.008457 7.644551 6.867789 7.721621 8.770520 4.715827 3.441823 7.555239 8.965563 9.872862 9.956482 2.173895 3.924711 1.095262 3.443876 2.179688 7.663161 7.719933 6.317930 4.424271 7.030048 8.905771 8.232319 9.281933 10.787536 10.928421 2.508604 5.019310 0.000000 7.892736 6.731526 9.303575 5.053485 7.018409 5.764152 8.612591 8.058599 7.979177 9.984455 4.676896 3.442058 8.210350 8.920489 10.733043 10.253351 3.928905 2.174062 3.443849 1.095281 2.181183 8.456063 9.007755 8.065589 5.756751 6.946513 10.540624 8.389975 8.731963 11.803423 11.026079 5.022026 2.521179 4.348677 0.000000 7.964715 6.547903 9.106646 6.198505 7.504284 6.160569 9.032065 8.327527 8.738743 10.300126 5.418542 3.923805 8.716342 9.839081 11.233484 11.022808 3.441956 3.439837 2.179460 2.180914 1.095666 8.799136 9.278330 8.002178 5.792911 7.849604 10.644289 9.187541 9.883613 12.234236 11.894936 4.348125 4.354564 2.510418 2.511840 0.000000 6.458766 7.097520 6.711745 6.323781 4.480470 4.693949 7.644217 3.533722 7.904128 8.512262 5.769544 6.488009 2.139769 9.045382 9.577646 9.816952 6.893051 7.200363 7.887576 8.151215 8.460102 1.095321 4.156601 3.764113 4.538964 7.423883 8.517789 2.482932 9.469471 10.359778 10.752522 6.742493 7.221067 8.419708 8.840222 9.342215 0.000000 5.535323 6.024554 5.576975 6.138469 3.958209 4.026961 7.049283 2.802264 7.546418 7.879792 5.312257 5.867997 2.148713 8.826598 9.111664 9.532536 5.910281 6.831799 6.876843 7.676038 7.693103 1.097257 3.528243 2.474490 3.552238 7.131430 7.727869 3.122037 9.395738 9.869313 10.554195 5.550516 7.121248 7.221323 8.518755 8.547410 1.867199 0.000000 C16H16N2O3S 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 0 300.2477999999998 AuxInfo=1/0/N:22,13,21,19,20,17,18,8,12,11,5,6,4;16,14,15,9,10,7,2,3,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:38S3O1O1O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s5;s7;s7;s4s6;s11;s8;s9;s10;s14s15;s12;s12;s17;s18;s19s20;s13;s8;s8;s6;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3402154 0.1649092 0.1354377 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= 14196 NPrTT= 72140 LenC2= 12111 LenP2D= 37239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.03D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1350.32747139248 -1349.60502834437 0.722443048112 -1350.55690798836 -0.951879643992 -1350.30976329986 0.247144688500 -1350.89787752617 -0.588114226307 -1350.97781086119 -0.079933335021 -1350.97950462024 -0.001693759056 -1351.03283989879 -0.053335278551 -1351.03464025262 -0.001800353824 -1351.03507441803 -0.000434165416 -1351.03522473252 -0.000150314491 -1351.03523819573 -0.000013463203 -1351.03533603817 -0.000097842444 -1351.03531907971 0.000016958457 -1351.03533635889 -0.000017279175 -1351.03533686813 -0.000000509244 -1351.03533699549 -0.000000127354 -1351.03533706031 -0.000000064825 -1351.03533706267 -0.000000002358 -1351.03533706294 -0.000000000273 -1351.03533706295 -0.000000000003 -1351.03533706300 -0.000000000057 -1351.03533706 22 1.345291630675e+03 -6.911100959622e+03 2.343061750707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.05D+03 2.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 5.06D+02 4.48D+00. 114 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.94D+00 1.65D-01. 114 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.33D-03 3.55D-03. 95 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.17D-07 4.48D-05. 12 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.20D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.41D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.981 9.984 209.852 -9.411 21.580 193.963 654.670 -12.203 399.873 -102.098 61.283 544.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3642.700S 2018-01-21T00:00:06.000+01:00 -88.25251 -18.76228 -18.76162 -18.76025 -14.09024 -14.07916 -10.02661 -9.95508 -9.95487 -9.93456 -9.92885 -9.92874 -9.92518 -9.92446 -9.92436 -9.92407 -9.92329 -9.92324 -9.92315 -9.92176 -9.92148 -9.91503 -7.84630 -5.86702 -5.86489 -5.86104 -0.98900 -0.94920 -0.93464 -0.86325 -0.79891 -0.79801 -0.77652 -0.72193 -0.70806 -0.69468 -0.69447 -0.68988 -0.63238 -0.62242 -0.58093 -0.56540 -0.56085 -0.55468 -0.54167 -0.52587 -0.50059 -0.48280 -0.47598 -0.45396 -0.44346 -0.42426 -0.42270 -0.42240 -0.41282 -0.40475 -0.40179 -0.39947 -0.39297 -0.38913 -0.38482 -0.37850 -0.37012 -0.36501 -0.34392 -0.33711 -0.33281 -0.32862 -0.32721 -0.32063 -0.31504 -0.29759 -0.27000 -0.25118 -0.25069 -0.24687 -0.24424 -0.24227 -0.24113 -0.23412 -0.22877 -0.22511 -0.20671 -0.13183 -0.07646 -0.07158 -0.05400 -0.05348 -0.04554 -0.02773 -0.01221 0.00135 0.01846 0.04265 0.07776 0.08790 0.08920 0.09420 0.10091 0.11048 0.11131 0.11919 0.12118 0.12334 0.12985 0.13330 0.13693 0.14770 0.15453 0.15485 0.16056 0.16639 0.18580 0.19695 0.19919 0.20425 0.21110 0.21382 0.22448 0.23706 0.24582 0.24972 0.25678 0.26140 0.26503 0.26925 0.27064 0.28308 0.28473 0.29135 0.30018 0.30609 0.30969 0.32258 0.32580 0.32755 0.33375 0.33892 0.34546 0.34842 0.34936 0.35599 0.36281 0.36613 0.36736 0.37537 0.38186 0.38436 0.38502 0.39330 0.39421 0.39779 0.40318 0.40592 0.41253 0.42019 0.42804 0.43475 0.44279 0.44822 0.45283 0.46511 0.46890 0.47675 0.49317 0.50040 0.51940 0.52778 0.54331 0.54448 0.56616 0.57616 0.58259 0.59846 0.60121 0.60914 0.61108 0.61822 0.62782 0.64716 0.64914 0.67828 0.68359 0.69394 0.70109 0.71864 0.72230 0.73652 0.75058 0.77401 0.78278 0.80258 0.81655 0.83075 0.84663 0.85884 0.86859 0.87434 0.89395 0.90304 0.92265 0.93104 0.93603 0.94399 0.95205 0.97400 0.97629 0.98969 1.00507 1.00935 1.03535 1.04422 1.05393 1.07016 1.10460 1.11457 1.11885 1.13863 1.17043 1.17654 1.19150 1.21939 1.25773 1.26124 1.31157 1.33555 1.36672 1.39247 1.40832 1.41618 1.47601 1.48382 1.58838 1.73518 5.09924 5.17357 5.20466 7.39763 22.26459 22.27096 22.37625 22.48219 22.52081 22.54010 22.54068 22.57048 22.57512 22.62024 22.64008 22.66166 22.66298 22.66826 22.75948 22.76473 31.38799 31.48430 41.41490 41.44697 41.55106 191.63828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.826393 -0.546553 -0.555415 -0.236730 -0.067337 -0.339393 -0.039776 -0.499844 -0.228349 -0.260071 0.207227 0.280029 -0.013489 -0.228093 -0.206573 -0.215472 -0.359266 -0.368555 -0.239708 -0.218347 -0.219689 -0.557973 0.267757 0.220653 0.322259 0.322448 0.293305 0.245379 0.241841 0.239334 0.234639 0.282060 0.263931 0.235426 0.234318 0.234575 0.227934 0.221124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N C C C C C C C C C C C C C C C C 0.826393 -0.546553 -0.555415 -0.236730 -0.067337 -0.017134 -0.039776 -0.011434 0.094099 0.033234 0.207227 0.280029 0.231890 0.013749 0.032761 0.019168 -0.077206 -0.104624 -0.004282 0.015971 0.014886 -0.108915 0.00000 7.64896068e-01 4.36421657e-01 -7.46963977e-01 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