Gaussian 09 GINC-KIMIK2123 CBGUSER 000036676 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23631.inp" -scrdir="/scratch/" chk=000036676.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036676 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 19 20 4 21 22 5 9 6 10 7 23 8 24 11 15 12 16 13 25 14 26 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.5417 1.4912 1.0987 1.0988 1.5093 1.0985 1.0984 1.395 1.3949 1.386 1.3861 1.3949 1.0876 1.3948 1.087 1.395 1.4935 1.395 1.4936 1.3946 1.0868 1.3946 1.0863 1.3949 1.4936 1.3948 1.4936 1.0867 1.0868 1.0956 1.0948 1.0949 1.0948 1.0948 1.0957 1.0947 1.095 1.0957 1.0948 1.0956 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 19 1 1 1 4 4 21 1 1 5 2 2 6 3 3 7 4 4 8 5 5 11 6 6 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 7 29 29 30 8 8 8 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 9 9 6 10 10 7 23 23 8 24 24 11 15 15 12 16 16 13 25 25 14 26 26 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.0522 109.5073 109.533 109.3574 109.2923 104.6785 113.1921 109.8112 109.8381 109.3529 109.2772 105.0479 120.0186 119.988 119.9934 119.3865 119.3364 121.2771 120.0041 119.7424 120.2534 119.3652 120.2105 120.4242 119.9873 119.0693 120.9434 119.99 119.0704 120.9395 120.0065 120.6797 119.3136 119.3617 121.1481 119.49 120.0066 120.9478 119.0456 120.0015 120.95 119.0485 120.0021 119.0435 120.9545 120.0044 119.0407 120.9548 111.7602 110.6324 110.6165 107.1199 107.1311 109.4476 110.6299 110.6277 111.7389 109.4427 107.1265 107.1424 110.6326 110.6318 111.7329 109.4485 107.1335 107.1285 110.6344 111.7222 110.6287 107.1362 109.4453 107.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 3 19 19 19 20 20 20 2 2 19 19 20 20 1 1 21 21 22 22 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 23 23 4 4 24 24 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 3 3 25 25 4 4 26 26 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 4 21 22 4 21 22 4 21 22 5 9 5 9 5 9 6 10 6 10 6 10 7 23 7 23 13 25 13 25 8 24 8 24 14 26 14 26 11 15 11 15 12 16 12 16 13 17 13 17 29 30 31 29 30 31 14 18 14 18 32 33 34 32 33 34 11 27 11 27 12 28 12 28 9 27 9 27 35 36 37 35 36 37 10 28 10 28 38 39 40 38 39 40 -179.1021 58.3815 -56.6639 57.9967 -64.5198 -179.5651 -56.2662 -178.7826 66.1721 90.0057 -90.0122 -147.0115 32.9707 -32.9614 147.0208 89.9962 -90.0107 -147.2329 32.7602 -32.7537 147.2394 179.9883 -0.1632 0.0062 179.8546 -179.986 0.1432 -0.0038 -179.8747 179.9891 -0.1691 -0.0038 179.838 -179.9861 0.1428 0.0068 -179.8642 -0.0086 179.9216 -179.8562 0.074 -0.0071 179.915 -179.8485 0.0735 0.0086 179.9793 -179.9203 0.0504 0.1718 119.445 -119.105 -179.8987 -60.6255 60.8246 0.0149 179.9782 -179.9057 0.0576 119.4178 -119.1325 0.152 -60.6609 60.7888 -179.9267 0.0038 -179.9565 179.8764 -0.0839 0.0011 -179.9663 179.8743 -0.0931 -0.0062 179.9533 -179.9774 -0.0179 -60.7331 60.7285 179.9943 119.2378 -119.3006 -0.0348 -0.0119 179.9549 -179.9759 -0.0091 60.6916 179.9618 -60.765 -119.3448 -0.0746 119.1986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9816 LenP2D= 31255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00642 0.00844 0.00850 0.00851 0.00852 0.00881 0.01563 0.01586 0.01613 0.01615 0.01678 0.01684 0.02096 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02163 0.02179 0.02203 0.02221 0.02236 0.04071 0.04139 0.05191 0.05452 0.06937 0.07175 0.07176 0.07186 0.07192 0.07193 0.07195 0.07205 0.08903 0.09308 0.12805 0.12840 0.15855 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16065 0.16479 0.20563 0.21946 0.22364 0.22401 0.22980 0.23518 0.24428 0.24606 0.24942 0.24984 0.25000 0.25000 0.25002 0.25118 0.27219 0.31328 0.33048 0.33055 0.33067 0.33297 0.33688 0.33822 0.33845 0.33857 0.33963 0.34166 0.34169 0.34172 0.34250 0.34257 0.34262 0.34263 0.34266 0.34269 0.34271 0.34426 0.34743 0.35119 0.35179 0.35188 0.35190 0.35243 0.35436 0.42244 0.42420 0.42745 0.43305 0.45751 0.46474 0.46482 0.46490 0.46557 0.46981 0.47809 0.50031 RFO step: Lambda=-1.41240851D-06. 1 2 3 0.00210781 0.00000175 0.00000000 0.00000112 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.95443 2.87436 2.09195 2.09217 2.87434 2.09190 2.09211 2.67929 2.67599 2.67935 2.67606 2.67561 2.07612 2.67563 2.07612 2.70012 2.87044 2.70007 2.87039 2.66853 2.07386 2.66851 2.07387 2.67637 2.87043 2.67633 2.87050 2.07344 2.07342 2.08510 2.09280 2.09294 2.09281 2.09294 2.08509 2.09294 2.09285 2.08535 2.09285 2.08537 2.09294 1.96205 1.89098 1.89062 1.92574 1.92742 1.86385 1.96174 1.89114 1.89079 1.92574 1.92736 1.86392 2.11190 2.11335 2.05743 2.11195 2.11343 2.05730 2.13585 2.07506 2.07226 2.13594 2.07505 2.07218 2.07938 2.09876 2.10503 2.07932 2.09872 2.10514 2.10300 2.08827 2.09189 2.10307 2.08826 2.09183 2.06968 2.11107 2.10242 2.06975 2.11102 2.10241 2.12104 2.08650 2.07564 2.12099 2.08653 2.07565 1.94173 1.94787 1.94785 1.88149 1.88188 1.85915 1.94784 1.94787 1.94176 1.85914 1.88147 1.88189 1.94932 1.94926 1.93892 1.86035 1.88099 1.88117 1.94927 1.93894 1.94931 1.88114 1.86038 1.88096 3.13990 1.00722 -1.00879 1.00713 -1.12556 -3.14156 -1.00863 -3.14131 1.12586 1.55642 -1.55004 -2.61380 0.56293 -0.55728 2.61944 1.55734 -1.54930 -2.61288 0.56366 -0.55631 2.62023 -3.10705 0.04053 0.00051 -3.13510 3.10679 -0.04164 -0.00073 3.13401 -3.10723 0.04029 0.00051 -3.13516 3.10694 -0.04145 -0.00076 3.13403 0.00048 -3.13681 3.13610 -0.00119 0.00048 -3.13680 3.13616 -0.00113 -0.00125 -3.13806 3.13604 -0.00078 -0.00233 2.09998 -2.10512 -3.13956 -1.03725 1.04083 -0.00120 -3.13800 3.13607 -0.00073 2.09980 -2.10533 -0.00249 -1.03742 1.04063 -3.13971 -0.00004 3.13638 -3.13477 0.00165 0.00003 3.13642 -3.13474 0.00165 0.00104 -3.13541 3.13788 0.00143 -1.04093 1.04059 3.14152 2.10553 -2.09614 0.00479 0.00096 -3.13546 3.13778 0.00136 1.04042 3.14133 -1.04115 -2.09629 0.00462 2.10533 0.00060 -0.00020 -0.00009 -0.00007 -0.00019 -0.00007 -0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00004 -0.00004 0.00005 -0.00003 0.00006 -0.00004 0.00006 -0.00004 0.00003 -0.00007 0.00004 -0.00009 -0.00003 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 -0.00005 -0.00008 -0.00002 -0.00002 0.00007 0.00006 -0.00001 -0.00004 -0.00004 -0.00004 0.00006 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00006 -0.00002 0.00007 -0.00004 -0.00002 0.00005 -0.00005 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00001 0.00000 0.00008 0.00002 -0.00006 -0.00006 0.00000 0.00002 0.00009 0.00002 -0.00006 -0.00007 0.00002 0.00009 0.00000 -0.00007 0.00002 -0.00006 0.00000 -0.00002 0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00124 0.00095 0.00114 0.00097 0.00069 0.00263 -0.00072 -0.00032 -0.00027 -0.00090 -0.00026 -0.00021 0.00005 0.00001 0.00003 -0.00001 -0.00006 -0.00011 -0.00010 -0.00008 0.00020 -0.00019 0.00023 -0.00015 0.00006 -0.00012 0.00003 -0.00009 0.00002 -0.00032 0.00006 -0.00038 -0.00006 -0.00005 -0.00016 -0.00005 -0.00012 -0.00005 -0.00012 -0.00017 -0.00011 -0.00002 -0.00016 -0.00002 -0.00017 -0.00011 -0.00071 -0.00050 -0.00048 0.00074 0.00069 0.00027 -0.00034 -0.00072 -0.00067 0.00080 0.00077 0.00013 -0.00018 0.00005 0.00012 -0.00017 0.00004 0.00011 -0.00009 -0.00015 0.00024 -0.00009 -0.00022 0.00031 0.00004 0.00000 -0.00004 0.00009 0.00001 -0.00011 -0.00005 0.00009 -0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00006 0.00004 -0.00001 -0.00011 0.00012 0.00003 -0.00017 0.00013 0.00046 0.00005 0.00002 -0.00034 -0.00035 0.00012 0.00008 0.00001 0.00043 0.00012 -0.00033 -0.00035 0.00001 0.00019 0.00050 0.00008 -0.00040 -0.00043 0.00017 0.00049 0.00001 -0.00041 0.00006 -0.00038 0.00090 0.00061 0.00119 0.00078 0.00049 0.00107 0.00098 0.00069 0.00127 0.00043 0.00075 -0.00018 0.00014 0.00104 0.00136 0.00044 0.00096 -0.00015 0.00038 0.00099 0.00151 0.00037 0.00064 0.00006 0.00033 -0.00055 -0.00061 -0.00024 -0.00030 0.00055 0.00085 0.00004 0.00034 -0.00069 -0.00081 -0.00018 -0.00030 0.00007 0.00044 -0.00020 0.00018 0.00006 0.00044 -0.00023 0.00015 -0.00002 -0.00018 -0.00040 -0.00056 -0.00095 -0.00103 -0.00083 -0.00057 -0.00065 -0.00045 -0.00004 -0.00023 -0.00042 -0.00061 -0.00099 -0.00078 -0.00093 -0.00061 -0.00040 -0.00054 0.00030 0.00003 0.00035 0.00009 0.00021 -0.00001 0.00033 0.00012 -0.00016 0.00010 0.00000 0.00026 0.00109 0.00132 0.00125 0.00092 0.00116 0.00108 -0.00009 0.00012 0.00010 0.00031 0.00142 0.00136 0.00122 0.00122 0.00116 0.00102 2.95706 2.87364 2.09163 2.09190 2.87345 2.09164 2.09191 2.67934 2.67599 2.67938 2.67605 2.67555 2.07601 2.67553 2.07604 2.70031 2.87025 2.70030 2.87023 2.66859 2.07374 2.66854 2.07377 2.67640 2.87011 2.67640 2.87013 2.07337 2.07336 2.08493 2.09276 2.09283 2.09276 2.09282 2.08493 2.09283 2.09283 2.08519 2.09283 2.08520 2.09282 1.96134 1.89048 1.89014 1.92648 1.92811 1.86412 1.96141 1.89041 1.89011 1.92654 1.92813 1.86405 2.11172 2.11340 2.05755 2.11178 2.11347 2.05741 2.13576 2.07491 2.07250 2.13584 2.07484 2.07249 2.07942 2.09876 2.10500 2.07941 2.09873 2.10503 2.10295 2.08837 2.09185 2.10303 2.08830 2.09183 2.06966 2.11109 2.10242 2.06965 2.11108 2.10245 2.12103 2.08639 2.07576 2.12102 2.08637 2.07578 1.94219 1.94791 1.94788 1.88115 1.88153 1.85927 1.94792 1.94789 1.94219 1.85926 1.88114 1.88153 1.94932 1.94945 1.93942 1.86043 1.88059 1.88074 1.94944 1.93943 1.94932 1.88073 1.86044 1.88059 3.14081 1.00783 -1.00760 1.00791 -1.12506 -3.14050 -1.00765 -3.14062 1.12713 1.55685 -1.54929 -2.61397 0.56307 -0.55624 2.62080 1.55779 -1.54833 -2.61303 0.56404 -0.55532 2.62174 -3.10667 0.04117 0.00057 -3.13477 3.10624 -0.04226 -0.00097 3.13372 -3.10668 0.04114 0.00055 -3.13482 3.10626 -0.04226 -0.00094 3.13373 0.00055 -3.13637 3.13591 -0.00102 0.00055 -3.13636 3.13592 -0.00098 -0.00126 -3.13824 3.13564 -0.00134 -0.00327 2.09895 -2.10596 -3.14012 -1.03790 1.04037 -0.00124 -3.13823 3.13565 -0.00134 2.09880 -2.10611 -0.00342 -1.03803 1.04024 -3.14025 0.00025 3.13642 -3.13442 0.00174 0.00024 3.13642 -3.13441 0.00176 0.00088 -3.13531 3.13788 0.00169 -1.03985 1.04191 -3.14042 2.10645 -2.09498 0.00588 0.00087 -3.13534 3.13788 0.00167 1.04184 -3.14050 -1.03993 -2.09507 0.00578 2.10635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000057 0.008218 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685292e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 19 20 4 21 22 5 9 6 10 7 23 8 24 11 15 12 16 13 25 14 26 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.5634 1.521 1.107 1.1071 1.521 1.107 1.1071 1.4178 1.4161 1.4179 1.4161 1.4159 1.0986 1.4159 1.0986 1.4288 1.519 1.4288 1.5189 1.4121 1.0974 1.4121 1.0974 1.4163 1.519 1.4163 1.519 1.0972 1.0972 1.1034 1.1075 1.1075 1.1075 1.1075 1.1034 1.1075 1.1075 1.1035 1.1075 1.1035 1.1075 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 19 1 1 1 4 4 21 1 1 5 2 2 6 3 3 7 4 4 8 5 5 11 6 6 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 7 29 29 30 8 8 8 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 9 9 6 10 10 7 23 23 8 24 24 11 15 15 12 16 16 13 25 25 14 26 26 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.4172 108.3452 108.3246 110.3365 110.4331 106.7907 112.3997 108.3541 108.3341 110.3365 110.4296 106.7946 121.0028 121.086 117.8818 121.0059 121.0907 117.8743 122.3752 118.892 118.7319 122.3802 118.8918 118.7272 119.1399 120.2502 120.6095 119.1363 120.2478 120.6154 120.493 119.6492 119.8566 120.4973 119.6485 119.853 118.5837 120.9557 120.4601 118.588 120.9524 120.459 121.5264 119.5475 118.9255 121.5239 119.5495 118.926 111.2529 111.6046 111.6038 107.8013 107.8237 106.5216 111.6027 111.6049 111.2546 106.521 107.8004 107.8241 111.6876 111.6846 111.0922 106.5899 107.7726 107.7831 111.6849 111.0932 111.6873 107.7815 106.5919 107.7713 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 3 19 19 19 20 20 20 2 2 19 19 20 20 1 1 21 21 22 22 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 23 23 4 4 24 24 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 3 3 25 25 4 4 26 26 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 4 21 22 4 21 22 4 21 22 5 9 5 9 5 9 6 10 6 10 6 10 7 23 7 23 13 25 13 25 8 24 8 24 14 26 14 26 11 15 11 15 12 16 12 16 13 17 13 17 29 30 31 29 30 31 14 18 14 18 32 33 34 32 33 34 11 27 11 27 12 28 12 28 9 27 9 27 35 36 37 35 36 37 10 28 10 28 38 39 40 38 39 179.9032 57.7094 -57.7993 57.7042 -64.4896 -179.9983 -57.7902 -179.984 64.5073 89.1763 -88.8109 -149.7595 32.2533 -31.9297 150.0831 89.2293 -88.7683 -149.7071 32.2954 -31.8745 150.1279 -178.0206 2.3222 0.0293 -179.6279 178.0062 -2.3861 -0.042 179.5658 -178.0312 2.3084 0.029 -179.6314 178.0147 -2.375 -0.0438 179.5665 0.0278 -179.7261 179.6855 -0.0684 0.0276 -179.7255 179.6885 -0.0645 -0.0714 -179.7976 179.6816 -0.0446 -0.1333 120.3203 -120.6148 -179.8835 -59.43 59.635 -0.0687 -179.794 179.6834 -0.0419 120.3096 -120.6267 -0.1427 -59.4398 59.6239 -179.8921 -0.0024 179.7016 -179.6093 0.0947 0.002 179.7039 -179.6075 0.0944 0.0598 -179.646 179.7875 0.0817 -59.6412 59.6213 -180.0042 120.6377 -120.0998 0.2746 0.0551 -179.6486 179.7818 0.0781 59.6116 -180.0152 -59.6533 -120.1085 0.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541653 0.000000 1.491221 2.544482 0.000000 2.547018 1.509288 3.883992 0.000000 2.500207 3.373279 1.394964 4.695064 0.000000 3.359560 2.500345 4.675583 1.385957 5.177224 0.000000 3.781950 4.602689 2.416153 6.004923 1.394912 6.532127 0.000000 4.586179 3.782032 5.980523 2.400513 6.527510 1.394848 7.897088 0.000000 2.499804 3.372916 1.394944 4.705767 2.416051 5.725852 2.789839 6.977311 0.000000 3.359148 2.499854 4.685993 1.386131 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7.462146 0.000000 5.169049 4.391892 6.648628 2.871311 7.459641 2.452798 8.837590 1.428814 7.462221 2.468029 9.464265 0.000000 3.854893 4.634519 2.455350 6.061685 2.795907 7.076306 2.446182 8.399251 1.412123 6.649174 1.416276 8.829805 0.000000 4.634036 3.854984 6.061450 2.455430 7.075858 2.795888 8.398890 2.446193 6.649112 1.412116 8.829705 1.416253 8.029206 0.000000 5.100465 5.788158 3.865641 7.143252 2.545367 7.501089 1.518973 8.864850 4.357552 8.290532 2.561074 9.817033 3.847226 9.537867 0.000000 5.788479 5.100474 7.143599 3.865667 7.501154 2.545319 8.864920 1.518944 8.290949 4.357522 9.817316 2.561101 9.538255 3.847242 9.490239 0.000000 5.910712 6.637997 4.390134 8.134235 3.854306 8.936769 2.565463 10.325855 3.856034 8.934887 1.518966 10.966123 2.548377 10.315142 2.983598 11.276648 0.000000 6.637849 5.910789 8.134206 4.390211 8.936516 3.854275 10.325650 2.565433 8.934955 3.856019 10.966140 1.519004 10.315238 2.548377 11.276418 2.983639 12.472117 0.000000 1.107014 2.181561 2.170120 2.776696 3.418006 3.787085 4.618953 4.825890 2.715207 3.160591 4.900582 5.057887 4.104558 4.331189 5.940265 6.077084 6.391720 6.456538 0.000000 1.107130 2.181375 2.171433 2.777090 2.715029 3.166377 4.112019 4.342346 3.419184 3.781928 4.895780 5.052398 4.595349 4.798108 5.112300 5.269846 6.391810 6.455766 1.777446 0.000000 2.181659 1.106987 2.777203 2.170094 3.786964 3.417865 4.825861 4.618877 3.161695 2.715485 5.058364 4.900573 4.332120 4.104753 6.076796 5.940035 6.456941 6.391743 2.523202 3.086247 0.000000 2.181478 1.107099 2.777637 2.171360 3.166285 2.714794 4.342407 4.111838 3.782913 3.419336 5.052974 4.895671 4.799031 4.595437 5.269614 5.111933 6.456282 6.391721 3.086249 2.522832 1.777445 0.000000 2.753774 3.475405 2.173111 4.624828 1.098635 4.865886 2.169613 6.194983 3.422930 5.843976 3.443613 7.158373 3.894522 6.983921 2.731581 6.854304 4.732222 8.591343 3.736347 2.503603 4.115370 3.039810 0.000000 3.476013 2.753860 4.625476 2.173139 4.866175 1.098636 6.195266 2.169569 5.844715 3.422922 7.158907 3.443531 6.984603 3.894505 6.854450 2.731437 8.591805 4.732149 4.115923 3.040512 3.736150 2.503255 4.259905 0.000000 2.766789 3.482912 2.178801 4.633333 3.427185 5.857103 3.936111 7.023170 1.097439 4.871434 3.456298 7.178277 2.177489 6.205707 5.454952 8.335119 4.725372 8.603501 2.519538 3.750819 3.043139 4.120399 4.335701 6.083385 0.000000 3.482069 2.766904 4.632904 2.178831 5.856511 3.427175 7.022706 3.936115 4.871274 1.097443 7.178108 3.456228 6.205660 2.177448 8.334630 5.454926 8.603363 4.725330 3.041562 4.119210 2.520066 3.751147 6.082566 4.335733 4.273503 0.000000 4.730300 5.441571 3.444967 6.822604 3.893108 7.936559 3.438937 9.224032 2.173967 7.246895 2.170929 9.537312 1.097215 8.622962 4.728412 10.432934 2.739312 11.002113 4.807810 5.546105 4.977299 5.693025 4.991718 7.930886 2.499550 6.663949 0.000000 5.440937 4.730393 6.822224 3.445038 7.936005 3.893079 9.223570 3.438927 7.246673 2.173974 9.537099 2.170905 8.622828 1.097205 10.432463 4.728418 11.001917 2.739295 4.976131 5.691916 4.808092 5.546258 7.930119 4.991690 6.663815 2.499513 9.112913 0.000000 5.037625 5.665412 4.056603 6.890158 2.639413 7.044305 2.177108 8.359785 4.856917 8.136620 3.478906 9.420128 4.623208 9.296427 1.103385 8.835931 4.076044 10.835050 5.965286 4.839432 6.131805 5.042621 2.357932 6.285293 5.934781 8.325788 5.596198 10.252789 0.000000 5.796252 6.663917 4.523453 7.999629 3.285937 8.364092 2.184612 9.701411 4.878301 9.104139 2.886123 10.634060 4.214999 10.342238 1.107464 10.310854 2.947109 12.077196 6.529470 5.756216 6.958242 6.237624 3.506439 7.732230 5.953756 9.116622 4.978656 11.213167 1.786360 0.000000 5.786247 6.253404 4.527025 7.651460 3.287683 8.029263 2.184660 9.414816 4.882829 8.802588 2.887500 10.375889 4.218818 10.078405 1.107538 10.038362 2.949264 11.850354 6.663576 5.904281 6.424242 5.632097 3.509889 7.364634 5.960979 8.815837 4.984610 10.971256 1.786674 1.775029 0.000000 6.664111 5.796142 7.999914 4.523424 8.364116 3.285816 9.701459 2.184566 9.104509 4.878257 10.634326 2.886215 10.342604 4.215058 10.310841 1.107466 12.077420 2.947264 6.958312 6.237794 6.529029 5.755817 7.732048 3.506204 9.117058 5.953714 11.213627 4.978737 9.656238 11.179311 10.783157 0.000000 6.253869 5.786404 7.651873 4.527136 8.029394 3.287722 9.414927 2.184647 8.803038 4.882841 10.376192 2.887497 10.078806 4.218816 10.038408 1.107537 11.850597 2.949212 6.424784 5.632379 6.663590 5.903977 7.364574 3.509853 8.816355 5.960991 10.971724 4.984571 9.362463 10.783219 10.671368 1.775023 0.000000 5.665869 5.037598 6.890615 4.056599 7.044478 2.639372 8.359947 2.177103 8.137133 4.856875 9.420490 3.478922 9.296896 4.623216 8.836009 1.103385 10.835348 4.076082 6.132282 5.043125 5.964976 4.838972 6.285268 2.357780 8.326362 5.934749 10.253332 5.596196 8.102222 9.656322 9.362492 1.786351 1.786678 0.000000 6.403190 6.928411 4.914471 8.443608 4.226754 9.183092 2.894573 10.593950 4.516462 9.318904 2.185697 11.303172 3.291270 10.703938 2.952803 11.488120 1.107536 12.819154 7.007564 6.874136 6.730348 6.590590 4.988572 8.764463 5.413989 9.031739 3.518177 11.430646 4.017942 3.070729 2.507698 12.228930 12.134529 10.988075 0.000000 6.411731 7.300670 4.911020 8.759742 4.224763 9.476233 2.894374 10.848340 4.512331 9.603898 2.185625 11.539749 3.288109 10.952185 2.951879 11.725566 1.107490 13.028185 6.879868 6.746418 7.241867 7.114433 4.984947 9.074315 5.406962 9.325545 3.512296 11.662667 4.016325 2.504698 3.071970 12.578281 12.231493 11.237933 1.775837 0.000000 6.382798 7.091078 4.888200 8.576924 4.627999 9.504779 3.480328 10.874953 4.051779 9.235335 2.175189 11.398024 2.640991 10.629514 4.075410 11.921446 1.103519 12.898248 6.718454 6.986505 6.764668 7.030229 5.598963 9.264532 4.724029 8.779679 2.365639 11.229125 5.159527 4.012119 4.014460 12.709160 12.495637 11.557039 1.786200 1.786282 0.000000 7.300547 6.411738 8.759785 4.911070 9.476053 4.224675 10.848224 2.894279 9.604053 4.512330 11.539869 2.185662 10.952387 3.288162 11.725419 2.951812 13.028294 1.107490 7.241445 7.114048 6.879709 6.746304 9.073917 4.984799 9.325766 5.406955 11.662980 3.512381 11.237712 12.578134 12.231337 2.504751 3.071755 4.016290 13.294560 13.613296 13.487611 0.000000 7.090830 6.382909 8.576816 4.888304 9.504468 4.627990 10.874696 3.480323 9.235322 4.051794 11.397987 2.175241 10.629545 2.641014 11.921174 4.075461 12.898201 1.103528 6.764099 7.029570 6.718570 6.986504 9.264020 5.598920 8.779732 4.724007 11.229258 2.365645 11.556704 12.708903 12.495349 4.012243 4.014458 5.159575 13.287211 13.487457 13.241679 1.786271 0.000000 6.928376 6.403317 8.443601 4.914564 9.182861 4.226784 10.593735 2.894611 9.318944 4.516414 11.303146 2.185726 10.703976 3.291201 11.487889 2.952984 12.819095 1.107534 6.730184 6.590146 7.007686 6.873995 8.764052 4.988568 9.031837 5.413898 11.430757 3.518036 10.987789 12.228697 12.134294 3.071073 2.507792 4.018093 13.208748 13.294384 13.287192 1.775858 1.786190 0.000000 1.2572714 0.1359318 0.1249521 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 11628 NPrTT= 58414 LenC2= 9747 LenP2D= 30907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.746717861803 -697.902240263135 -0.155522401333 -698.146333572450 -0.244093309314 -698.145444936811 0.000888635638 -698.147643653439 -0.002198716628 -698.147733212403 -0.000089558964 -698.147748813855 -0.000015601452 -698.147624986851 0.000123827004 -698.147625747027 -0.000000760175 -698.147625676648 0.000000070378 -698.147625800700 -0.000000124052 -698.147625805965 -0.000000005265 -698.147625806355 -0.000000000390 -698.147625806395 -0.000000000040 -698.147625806399 -0.000000000003 -698.147625806 15 6.955579960606e+02 -3.988492590590e+03 1.410535919859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28782727e-02 -2.55332942e-01 3.69030668e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008899323 0.000336838 0.008524929 -0.000023427 0.000290679 -0.005910793 0.013242342 0.001055092 0.002377849 -0.035218650 0.001422589 -0.007513856 0.000634441 0.000892626 -0.000720710 0.004938499 -0.003528181 0.001676115 0.004966437 -0.017606907 0.000131181 -0.003930959 -0.018881500 -0.000071835 -0.001287420 0.009527281 -0.001116634 0.006862465 0.013778978 0.002185808 -0.014346352 0.012852741 -0.002390493 0.014177028 0.012807279 0.002622712 0.004516382 0.007911126 0.000102992 -0.003623543 0.009226251 0.000035682 -0.000589560 -0.006555964 0.000139509 0.000584302 -0.006488899 -0.000231643 -0.006296548 0.002718892 -0.000677481 0.006209595 0.002684613 0.000914235 0.003756955 0.005952506 0.000734963 0.003951530 -0.006078669 0.000756759 -0.003606762 0.005847079 -0.000853995 -0.003839984 -0.006006154 -0.000954144 0.002758872 -0.005475002 0.000986655 -0.002877871 -0.005396435 -0.001072441 0.005239251 0.004923542 0.001403063 -0.005315978 0.004797463 -0.001482770 -0.005529241 0.004207619 -0.000718961 0.005663047 0.004138730 0.000855299 0.003899858 -0.003429511 0.000654632 -0.008570545 -0.002430796 0.002199734 -0.007384640 -0.002354638 -0.004842236 0.008597175 -0.002436031 -0.002068610 0.007339770 -0.002393128 0.004998974 -0.003835294 -0.003400313 -0.000717798 -0.005468909 -0.005814379 -0.004643600 -0.006651894 -0.005744796 0.002527393 -0.000975437 0.005107589 -0.000186107 0.006748658 -0.005773291 -0.002544601 0.000996937 0.005102068 0.000232397 0.005390150 -0.005786986 0.004657830 0.035218650 0.006538570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.162596600726 -698.162687540152 -0.000090939426 -698.162685969089 0.000001571064 -698.162616978760 0.000068990328 -698.162617429696 -0.000000450936 -698.162617478049 -0.000000048353 -698.162617705492 -0.000000227443 -698.162617728235 -0.000000022743 -698.162617728470 -0.000000000235 -698.162617728593 -0.000000000123 -698.162617728606 -0.000000000013 -698.162617729 11 6.942884709685e+02 -3.948596352155e+03 1.391316468314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.905188 -9.905184 -9.903859 -9.903856 -9.901659 -9.901648 -9.893365 -9.893362 -9.892433 -9.892358 -9.891833 -9.891830 -9.891011 -9.891010 -9.887971 -9.887970 -9.887677 -9.887675 -0.775510 -0.772040 -0.724767 -0.702015 -0.684355 -0.682778 -0.662810 -0.628639 -0.617998 -0.607844 -0.587834 -0.550945 -0.531177 -0.528516 -0.497240 -0.492392 -0.432818 -0.428541 -0.425167 -0.416963 -0.393107 -0.386403 -0.380115 -0.379672 -0.371508 -0.362372 -0.354307 -0.352631 -0.349120 -0.348836 -0.346473 -0.338029 -0.336146 -0.335992 -0.327988 -0.323528 -0.300558 -0.296031 -0.289550 -0.285413 -0.284187 -0.277390 -0.274658 -0.210840 -0.210072 -0.202267 -0.193488 -0.029584 -0.025449 -0.024887 -0.017456 0.082099 0.085830 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1.063449 1.088727 1.092445 1.101848 1.109746 1.113630 1.150715 1.154022 1.162551 1.175109 1.184889 1.201108 1.210355 1.216646 1.224957 1.281831 1.333196 1.341199 1.363749 1.370363 1.374043 1.414990 1.448039 1.508957 22.306041 22.371696 22.538566 22.552855 22.589877 22.601290 22.631197 22.632668 22.648455 22.650122 22.676997 22.689896 22.700943 22.711893 22.722068 22.728857 22.810019 22.818069 15.955486 15.955621 15.955566 15.955644 15.955062 15.955663 15.954684 15.954820 15.957002 15.956338 15.954722 15.954785 15.953847 15.953886 15.955915 15.955923 15.956106 15.956122 1.459028 1.472053 1.429494 1.502452 1.507875 1.516672 1.426830 1.484797 1.494670 1.442559 1.548972 1.499833 1.361249 1.377980 1.476510 1.378877 1.051905 1.094111 1.125564 1.173644 1.342315 1.294394 0.878134 0.882031 1.094306 1.225759 1.225654 1.282638 1.004105 0.990392 1.138170 1.145573 1.113683 1.129936 1.304819 1.278788 1.171534 1.220846 1.331488 1.066546 1.402452 1.314400 1.507495 1.159057 1.151054 1.217088 1.249313 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2.874742 2.571431 2.684014 2.994511 3.044483 3.025788 2.877388 2.721853 2.753835 2.707501 2.583775 2.771733 2.655436 2.556125 2.974131 2.697121 2.631968 2.824049 2.850374 2.545322 2.537826 2.746170 2.785394 2.783079 2.725324 2.674188 2.730285 2.779097 2.911067 2.955307 57.412336 57.408545 57.418362 57.412724 57.409560 57.409324 57.398148 57.393780 57.402583 57.401777 57.400200 57.381429 57.386782 57.390163 57.395769 57.397176 57.383078 57.385592 6.942884709685D+02 PT1116.300S Thu May 4 22:22:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.600801 -0.594939 0.564030 0.563711 -0.637727 -0.637866 0.344080 0.341182 -0.447512 -0.448949 0.330061 0.330473 -0.439452 -0.441422 -0.825691 -0.825623 -0.815445 -0.815604 0.223059 0.222013 0.221333 0.220291 0.248164 0.250598 0.239261 0.241666 0.235528 0.235827 0.231547 0.225003 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.17428 0.81411 0.72237 0.70380 0.86103 0.93557 0.87047 0.08905 0.28225 0.13661 1.17428 0.81411 0.72238 0.70376 0.86101 0.93559 0.87050 0.08904 0.28232 0.13659 1.17441 0.81396 0.75609 0.39369 0.89896 0.91586 0.76277 -0.15841 -0.28642 0.18578 1.17441 0.81396 0.75608 0.39371 0.89894 0.91584 0.76277 -0.15837 -0.28637 0.18574 1.17438 0.81393 0.74866 0.56920 0.91351 0.92447 0.77939 0.17161 0.24771 0.26817 1.17438 0.81393 0.74866 0.56922 0.91350 0.92445 0.77939 0.17166 0.24771 0.26821 1.17441 0.81392 0.75433 0.40977 0.91132 0.89603 0.76788 -0.09742 -0.16130 0.19827 1.17441 0.81392 0.75433 0.40973 0.91132 0.89603 0.76790 -0.09741 -0.16126 0.19820 1.17438 0.81404 0.74988 0.55489 0.91512 0.92504 0.77522 0.11041 0.15389 0.25631 1.17438 0.81404 0.74988 0.55488 0.91511 0.92505 0.77522 0.11035 0.15393 0.25625 1.17440 0.81396 0.75361 0.41865 0.88857 0.91459 0.77367 -0.09197 -0.16196 0.19870 1.17440 0.81396 0.75361 0.41867 0.88856 0.91460 0.77367 -0.09198 -0.16192 0.19865 1.17440 0.81403 0.75225 0.53812 0.91715 0.92510 0.76827 0.12880 0.14270 0.25664 1.17440 0.81403 0.75225 0.53812 0.91715 0.92510 0.76830 0.12882 0.14264 0.25668 1.17420 0.81430 0.72277 0.73510 0.92411 0.88610 0.91931 0.23108 0.18395 0.22895 1.17420 0.81430 0.72277 0.73509 0.92413 0.88608 0.91933 0.23109 0.18390 0.22898 1.17420 0.81430 0.72279 0.73172 0.87800 0.93302 0.91759 0.16053 0.25052 0.22697 1.17420 0.81430 0.72279 0.73172 0.87799 0.93301 0.91758 0.16054 0.25052 0.22697 0.51331 0.26590 0.51348 0.26610 0.51331 0.26588 0.51349 0.26608 0.51729 0.24815 0.51729 0.24817 0.51649 0.25305 0.51649 0.25307 0.51739 0.25726 0.51740 0.25724 0.51221 0.25907 0.50812 0.26774 0.50814 0.26797 0.50812 0.26773 0.50814 0.26797 0.51221 0.25907 0.50824 0.26820 0.50824 0.26800 0.51190 0.26095 0.50824 0.26801 0.51190 0.26096 0.50824 0.26819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.589536 -0.589566 0.543324 0.543289 -0.611029 -0.611102 0.332794 0.332834 -0.429186 -0.429088 0.317789 0.317777 -0.417468 -0.417491 -0.819860 -0.819856 -0.809619 -0.809620 0.220791 0.220419 0.220810 0.220432 0.234557 0.234538 0.230464 0.230449 0.225349 0.225362 0.228719 0.224145 0.223889 0.224148 0.223888 0.228722 0.223568 0.223755 0.227149 0.223749 0.227145 0.223570 0.00000 -4.98366954e-05 -2.83538841e-01 -3.09527359e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.7207 -0.0008 0.7207 -92.9743 -99.7620 -114.9839 -0.0036 3.6595 0.0120 9.5991 2.8114 -12.4105 -0.0036 3.6595 0.0120 0.1549 20.5005 -0.6335 0.0646 -8.9236 -0.1745 0.0862 -1.1322 -0.1615 1.4310 -9517.3292 -1128.0987 -251.5575 0.5555 50.3575 0.6242 -0.3093 -8.7100 -0.4739 -1813.6539 -1824.5742 -249.6915 -0.0134 -7.4627 0.2314 0 -698.1626177 6.421E-9 1.283E-4 7.1366818,2.0901901,-9.2268719,-0.00271,2.7207364,0.0089313 C01 [X(C18H22)] -0.0000498 -0.2835388 -0.0003095 @ -0.000607278 0.000004719 0.000667049 0.000622466 0.000004298 -0.000634706 0.000159986 0.000041954 -0.000042952 -0.000082687 0.000037524 0.000021857 0.000032754 -0.000146734 0.000014900 -0.000060223 -0.000144049 -0.000012133 -0.000025072 -0.000009655 -0.000045821 -0.000017045 0.000004447 0.000042263 0.000121912 0.000045795 0.000023460 -0.000154220 0.000048654 -0.000021260 -0.000082238 -0.000034120 -0.000005583 0.000143664 -0.000041524 0.000014796 -0.000115889 0.000045257 -0.000030547 0.000099320 0.000036215 0.000024423 0.000002733 0.000083814 -0.000002516 0.000013984 0.000076982 0.000001723 0.000133447 -0.000032718 0.000001608 -0.000146059 -0.000025970 -0.000001787 0.000037673 -0.000080005 -0.000064944 0.000043875 0.000064901 -0.000058701 -0.000050373 -0.000068187 0.000062004 -0.000057388 0.000053586 0.000053424 0.000003181 0.000062433 0.000002209 -0.000008202 0.000063496 -0.000006201 -0.000034927 -0.000031744 -0.000001242 0.000032269 -0.000032704 -0.000001712 0.000042353 -0.000011723 0.000008019 -0.000042726 -0.000006735 -0.000009227 -0.000080659 -0.000008736 -0.000022301 0.000054894 -0.000029876 0.000010407 0.000058387 -0.000020645 0.000029309 -0.000053387 -0.000031346 -0.000009454 -0.000059098 -0.000020258 -0.000028998 0.000078799 -0.000006535 0.000022777 0.000006644 0.000061216 0.000018910 -0.000015669 0.000066900 0.000001664 -0.000053696 -0.000070034 -0.000019253 0.000014272 0.000065597 -0.000000458 0.000050699 -0.000072672 0.000019052 -0.000006477 0.000058181 -0.000020058 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036676 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24329.inp" -scrdir="/scratch/" chk=000036676-Freq.chk nprocshared=8 mem=31GB #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 000036676 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000665 0.000128 0.029187 0.009793 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.695671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.8287924405 224 520 224 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563416 0.000000 1.521045 2.563504 0.000000 2.563236 1.521038 3.914664 0.000000 2.558396 3.409351 1.417818 4.754376 0.000000 3.409594 2.558458 4.754719 1.417851 5.292129 0.000000 3.873503 4.652805 2.482887 6.077278 1.415873 6.657898 0.000000 4.652971 3.873597 6.077536 2.482983 6.657864 1.415882 8.040727 0.000000 2.557942 3.405896 1.416071 4.750963 2.427610 5.819786 2.838737 7.095533 0.000000 3.405303 2.558026 4.750716 1.416109 5.819305 2.427576 7.095160 2.838738 5.285965 0.000000 4.391855 5.169258 2.871271 6.648683 2.452858 7.459943 1.428840 8.837834 2.468085 7.462146 0.000000 5.169049 4.391893 6.648628 2.871311 7.459641 2.452798 8.837590 1.428814 7.462221 2.468030 9.464265 0.000000 3.854894 4.634519 2.455350 6.061685 2.795907 7.076306 2.446181 8.399251 1.412123 6.649174 1.416276 8.829805 0.000000 4.634036 3.854984 6.061451 2.455430 7.075858 2.795889 8.398890 2.446193 6.649112 1.412117 8.829705 1.416253 8.029206 0.000000 5.100465 5.788158 3.865642 7.143253 2.545367 7.501089 1.518974 8.864851 4.357552 8.290532 2.561074 9.817034 3.847226 9.537868 0.000000 5.788478 5.100474 7.143599 3.865667 7.501154 2.545319 8.864920 1.518944 8.290949 4.357521 9.817316 2.561101 9.538255 3.847241 9.490240 0.000000 5.910712 6.637997 4.390134 8.134235 3.854307 8.936769 2.565464 10.325856 3.856034 8.934887 1.518967 10.966123 2.548376 10.315142 2.983599 11.276648 0.000000 6.637848 5.910788 8.134206 4.390211 8.936515 3.854274 10.325649 2.565432 8.934954 3.856018 10.966140 1.519004 10.315238 2.548376 11.276418 2.983638 12.472117 0.000000 1.107014 2.181561 2.170120 2.776696 3.418006 3.787085 4.618952 4.825890 2.715207 3.160590 4.900582 5.057887 4.104558 4.331189 5.940265 6.077084 6.391720 6.456538 0.000000 1.107130 2.181376 2.171434 2.777091 2.715029 3.166377 4.112019 4.342346 3.419184 3.781928 4.895780 5.052399 4.595349 4.798108 5.112300 5.269846 6.391811 6.455766 1.777446 0.000000 2.181659 1.106987 2.777203 2.170094 3.786964 3.417865 4.825861 4.618878 3.161695 2.715484 5.058364 4.900574 4.332121 4.104754 6.076797 5.940035 6.456942 6.391743 2.523202 3.086248 0.000000 2.181477 1.107098 2.777637 2.171359 3.166285 2.714793 4.342407 4.111837 3.782913 3.419336 5.052974 4.895671 4.799031 4.595437 5.269615 5.111932 6.456283 6.391720 3.086249 2.522832 1.777445 0.000000 2.753773 3.475405 2.173110 4.624828 1.098635 4.865886 2.169612 6.194983 3.422930 5.843976 3.443612 7.158374 3.894522 6.983922 2.731581 6.854304 4.732222 8.591343 3.736347 2.503603 4.115370 3.039810 0.000000 3.476013 2.753860 4.625477 2.173139 4.866175 1.098636 6.195267 2.169569 5.844715 3.422922 7.158907 3.443530 6.984603 3.894504 6.854451 2.731437 8.591805 4.732148 4.115923 3.040512 3.736151 2.503256 4.259905 0.000000 2.766789 3.482912 2.178801 4.633333 3.427185 5.857103 3.936111 7.023170 1.097439 4.871434 3.456298 7.178277 2.177490 6.205707 5.454953 8.335118 4.725372 8.603500 2.519537 3.750819 3.043139 4.120399 4.335700 6.083385 0.000000 3.482069 2.766905 4.632904 2.178831 5.856511 3.427175 7.022706 3.936115 4.871274 1.097443 7.178108 3.456229 6.205660 2.177448 8.334631 5.454925 8.603363 4.725330 3.041562 4.119210 2.520066 3.751147 6.082566 4.335734 4.273503 0.000000 4.730300 5.441570 3.444967 6.822604 3.893108 7.936559 3.438937 9.224032 2.173967 7.246895 2.170930 9.537312 1.097215 8.622963 4.728413 10.432934 2.739311 11.002113 4.807811 5.546105 4.977299 5.693026 4.991718 7.930886 2.499550 6.663949 0.000000 5.440937 4.730393 6.822224 3.445039 7.936005 3.893079 9.223569 3.438928 7.246673 2.173974 9.537099 2.170906 8.622828 1.097205 10.432463 4.728418 11.001917 2.739296 4.976130 5.691916 4.808091 5.546257 7.930119 4.991690 6.663815 2.499513 9.112913 0.000000 5.037625 5.665412 4.056603 6.890157 2.639412 7.044304 2.177108 8.359785 4.856917 8.136620 3.478906 9.420128 4.623208 9.296427 1.103385 8.835930 4.076045 10.835049 5.965286 4.839432 6.131805 5.042621 2.357932 6.285293 5.934781 8.325788 5.596198 10.252789 0.000000 5.796252 6.663916 4.523453 7.999629 3.285937 8.364092 2.184612 9.701411 4.878300 9.104139 2.886123 10.634060 4.214998 10.342238 1.107463 10.310854 2.947109 12.077195 6.529470 5.756216 6.958242 6.237624 3.506438 7.732230 5.953756 9.116622 4.978656 11.213167 1.786361 0.000000 5.786247 6.253404 4.527025 7.651460 3.287683 8.029263 2.184660 9.414816 4.882829 8.802587 2.887499 10.375889 4.218817 10.078406 1.107539 10.038363 2.949264 11.850354 6.663577 5.904282 6.424242 5.632098 3.509889 7.364635 5.960978 8.815837 4.984610 10.971256 1.786675 1.775029 0.000000 6.664110 5.796142 7.999914 4.523424 8.364116 3.285817 9.701459 2.184566 9.104509 4.878257 10.634325 2.886215 10.342604 4.215057 10.310841 1.107467 12.077420 2.947264 6.958312 6.237794 6.529029 5.755817 7.732049 3.506204 9.117058 5.953714 11.213627 4.978737 9.656238 11.179311 10.783157 0.000000 6.253868 5.786405 7.651873 4.527137 8.029394 3.287722 9.414927 2.184647 8.803039 4.882841 10.376192 2.887497 10.078806 4.218816 10.038409 1.107538 11.850597 2.949211 6.424784 5.632379 6.663590 5.903977 7.364574 3.509853 8.816355 5.960991 10.971724 4.984571 9.362463 10.783219 10.671369 1.775024 0.000000 5.665868 5.037598 6.890615 4.056599 7.044478 2.639371 8.359946 2.177103 8.137132 4.856875 9.420489 3.478922 9.296895 4.623216 8.836009 1.103385 10.835348 4.076082 6.132282 5.043125 5.964976 4.838972 6.285268 2.357779 8.326362 5.934749 10.253332 5.596197 8.102222 9.656321 9.362492 1.786352 1.786678 0.000000 6.403189 6.928411 4.914471 8.443608 4.226754 9.183091 2.894573 10.593950 4.516461 9.318903 2.185697 11.303171 3.291269 10.703938 2.952803 11.488119 1.107536 12.819153 7.007564 6.874136 6.730348 6.590590 4.988572 8.764463 5.413989 9.031739 3.518176 11.430646 4.017942 3.070729 2.507697 12.228930 12.134529 10.988075 0.000000 6.411731 7.300669 4.911020 8.759742 4.224763 9.476233 2.894375 10.848340 4.512331 9.603897 2.185625 11.539749 3.288109 10.952185 2.951879 11.725566 1.107490 13.028184 6.879868 6.746418 7.241867 7.114433 4.984946 9.074315 5.406961 9.325545 3.512295 11.662666 4.016326 2.504699 3.071970 12.578281 12.231493 11.237932 1.775838 0.000000 6.382799 7.091078 4.888200 8.576924 4.627999 9.504779 3.480328 10.874954 4.051778 9.235335 2.175189 11.398024 2.640991 10.629514 4.075410 11.921446 1.103519 12.898248 6.718454 6.986505 6.764668 7.030230 5.598962 9.264532 4.724029 8.779679 2.365639 11.229125 5.159527 4.012119 4.014459 12.709161 12.495638 11.557038 1.786200 1.786282 0.000000 7.300546 6.411739 8.759785 4.911070 9.476053 4.224675 10.848223 2.894279 9.604054 4.512331 11.539869 2.185662 10.952387 3.288162 11.725420 2.951811 13.028294 1.107489 7.241445 7.114048 6.879710 6.746303 9.073917 4.984798 9.325766 5.406955 11.662980 3.512381 11.237712 12.578133 12.231337 2.504751 3.071755 4.016290 13.294559 13.613296 13.487611 0.000000 7.090830 6.382908 8.576816 4.888304 9.504467 4.627989 10.874695 3.480322 9.235322 4.051794 11.397986 2.175241 10.629545 2.641014 11.921174 4.075460 12.898201 1.103528 6.764098 7.029569 6.718570 6.986503 9.264020 5.598919 8.779731 4.724006 11.229257 2.365646 11.556703 12.708902 12.495349 4.012243 4.014457 5.159575 13.287210 13.487456 13.241678 1.786271 0.000000 6.928376 6.403318 8.443601 4.914564 9.182861 4.226785 10.593735 2.894611 9.318945 4.516414 11.303146 2.185726 10.703977 3.291201 11.487890 2.952984 12.819095 1.107534 6.730183 6.590146 7.007686 6.873995 8.764052 4.988568 9.031837 5.413898 11.430757 3.518036 10.987790 12.228697 12.134294 3.071073 2.507792 4.018094 13.208748 13.294384 13.287193 1.775858 1.786189 0.000000 C18H22 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,1,2,5,6,11,12,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s11;s12;s1;s1;s2;s2;s5;s6;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2572714 0.1359318 0.1249521 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= 11628 NPrTT= 58414 LenC2= 9747 LenP2D= 30907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.799552542503 -697.939711196218 -0.140158653715 -698.161828760646 -0.222117564428 -698.161307401787 0.000521358859 -698.162576091255 -0.001268689467 -698.162682019447 -0.000105928192 -698.162694982019 -0.000012962572 -698.162612706475 0.000082275544 -698.162613360003 -0.000000653529 -698.162613313198 0.000000046806 -698.162613397828 -0.000000084630 -698.162613401729 -0.000000003901 -698.162613402328 -0.000000000599 -698.162613402385 -0.000000000057 -698.162613402388 -0.000000000003 -698.162613402 15 6.942884819295e+02 -3.948596365482e+03 1.391316477710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239568. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.39D+02 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D+02 2.08D+00. 120 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.69D-01 5.12D-02. 120 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.02D-05 7.16D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.30D-09 6.69D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.35D-13 8.79D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.20D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.891 0.000 196.994 -16.918 0.001 108.890 439.229 0.002 397.579 -40.277 0.001 177.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.300S Thu May 4 22:26:32 2017 -9.90519 -9.90518 -9.90386 -9.90386 -9.90166 -9.90165 -9.89336 -9.89336 -9.89243 -9.89236 -9.89183 -9.89183 -9.89101 -9.89101 -9.88797 -9.88797 -9.88768 -9.88768 -0.77551 -0.77204 -0.72477 -0.70202 -0.68435 -0.68278 -0.66281 -0.62864 -0.61800 -0.60784 -0.58783 -0.55094 -0.53118 -0.52852 -0.49724 -0.49239 -0.43282 -0.42854 -0.42517 -0.41696 -0.39311 -0.38640 -0.38011 -0.37967 -0.37151 -0.36237 -0.35431 -0.35263 -0.34912 -0.34884 -0.34647 -0.33803 -0.33615 -0.33599 -0.32799 -0.32353 -0.30056 -0.29603 -0.28955 -0.28541 -0.28419 -0.27739 -0.27466 -0.21084 -0.21007 -0.20227 -0.19349 -0.02958 -0.02545 -0.02489 -0.01746 0.08210 0.08583 0.09253 0.09349 0.09533 0.10744 0.11417 0.11886 0.11989 0.12157 0.13842 0.13969 0.14384 0.14599 0.14970 0.14994 0.15134 0.15255 0.15548 0.16418 0.16707 0.17378 0.17814 0.17827 0.18536 0.19326 0.20197 0.20257 0.20729 0.21817 0.22219 0.22660 0.22785 0.24371 0.24675 0.25162 0.25992 0.27665 0.28027 0.28732 0.28859 0.29356 0.29515 0.30076 0.31222 0.31544 0.32210 0.33432 0.34195 0.34906 0.35668 0.36823 0.37550 0.37677 0.37811 0.38295 0.38655 0.38817 0.39446 0.39577 0.39916 0.40255 0.40600 0.41840 0.42349 0.43438 0.43719 0.44088 0.44611 0.44994 0.45460 0.45463 0.46553 0.49071 0.49133 0.50536 0.52064 0.52587 0.53106 0.54240 0.54917 0.56824 0.59261 0.60947 0.61431 0.61899 0.64395 0.64738 0.66356 0.68855 0.71148 0.74041 0.75655 0.77655 0.79176 0.79600 0.81107 0.83195 0.84744 0.87006 0.88239 0.92623 0.94820 0.96864 0.97911 0.98032 0.98673 1.00322 1.00953 1.01255 1.01294 1.04270 1.04621 1.06345 1.08873 1.09245 1.10185 1.10974 1.11363 1.15071 1.15402 1.16255 1.17511 1.18489 1.20111 1.21036 1.21665 1.22496 1.28183 1.33319 1.34120 1.36375 1.37036 1.37404 1.41499 1.44804 1.50895 22.30604 22.37170 22.53857 22.55286 22.58988 22.60129 22.63120 22.63267 22.64846 22.65012 22.67700 22.68990 22.70094 22.71189 22.72207 22.72886 22.81002 22.81807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.589543 -0.589573 0.543342 0.543307 -0.611028 -0.611104 0.332793 0.332837 -0.429188 -0.429089 0.317784 0.317773 -0.417467 -0.417494 -0.819858 -0.819855 -0.809620 -0.809622 0.220790 0.220418 0.220809 0.220432 0.234555 0.234537 0.230463 0.230447 0.225347 0.225361 0.228719 0.224144 0.223888 0.224147 0.223888 0.228722 0.223568 0.223755 0.227149 0.223750 0.227145 0.223571 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 C C C C C C C C C C C C C C C C C C -0.148335 -0.148332 0.543342 0.543307 -0.376473 -0.376567 0.332793 0.332837 -0.198726 -0.198642 0.317784 0.317773 -0.192119 -0.192133 -0.143106 -0.143098 -0.135147 -0.135157 0.00000 -7.58295364e-06 2.83521817e-01 4.40336286e-05 2.86891384e+02 4.05831874e-04 1.96994214e+02 -1.69175674e+01 6.96155932e-04 1.08889899e+02 -8.5957 -0.0003 0.0004 0.0008 5.0331 12.8714 15.8228 22.9596 36.5939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8225 22.9400 36.5479 40.6834 81.6043 114.5848 114.6478 147.5680 153.3244 158.4184 163.6342 211.8177 230.8720 255.6212 286.4611 289.7787 303.2498 320.1698 368.0753 426.7449 437.7115 446.8864 447.2901 464.2263 501.2317 544.8742 547.2583 590.8700 606.0401 713.7165 717.2082 729.8939 737.2790 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