Gaussian 09 GINC-KIMIK2031 CBGUSER 000046323 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:11,17,9,7,5,3,2,4,6,8,16,13,14,15,10,12,1/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43OCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s12;s14;s13s15;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30074.inp" -scrdir="/scratch/" chk=000046323.chk nprocshared=4 mem=7GB #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 000046323 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 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 11 11 11 12 13 13 14 14 15 15 16 17 17 17 12 43 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 13 34 35 36 14 16 37 15 38 16 17 39 40 41 42 1.3624 0.9696 1.5304 1.532 1.0971 1.097 1.5313 1.0966 1.0967 1.5325 1.097 1.0968 1.5304 1.0966 1.0967 1.5336 1.0976 1.0972 1.5301 1.0972 1.097 1.5082 1.0993 1.0968 1.521 1.0964 1.0967 1.3872 1.3875 1.0944 1.0945 1.0945 1.3947 1.3948 1.0863 1.3949 1.0874 1.3948 1.4913 1.0868 1.0954 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 12 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 12 9 9 9 34 34 35 1 1 10 10 10 16 12 12 15 14 14 16 13 13 15 15 15 15 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 43 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 13 13 34 35 36 35 36 36 10 14 14 16 37 37 15 38 38 16 17 17 15 39 39 40 41 42 41 42 42 110.8425 113.3477 109.0916 109.3997 108.9377 109.0786 106.7749 111.2237 109.5425 109.4136 109.7512 109.6295 107.1917 113.2887 109.1418 109.097 108.9581 109.3266 106.8253 111.1999 109.624 109.7638 109.5655 109.4037 107.1966 112.8926 109.1116 109.1411 109.4581 109.6543 106.3717 113.3406 109.0993 109.4016 109.0764 108.9614 106.7502 113.7812 108.4832 110.8014 108.3776 111.0225 103.8341 113.529 109.3286 109.3139 108.9684 108.6544 106.8281 120.1937 118.724 121.0823 110.3454 110.8507 110.8924 108.1846 108.1671 108.304 121.2771 119.2631 119.4597 119.4588 121.1926 119.3484 120.0011 119.6935 120.3052 120.0036 120.0116 119.9848 119.9944 119.3091 120.6963 111.1104 110.0652 111.1957 108.7204 106.977 108.6707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 43 43 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 13 13 8 8 12 12 1 1 10 10 10 10 37 37 12 12 38 38 14 14 17 17 14 14 14 16 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 10 14 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 13 12 13 12 13 34 35 36 34 35 36 34 35 36 1 14 1 14 16 37 16 37 15 38 15 38 15 39 15 39 16 17 16 17 13 39 13 39 40 41 42 40 41 42 18.9522 -161.0241 -179.0538 59.4439 -57.7909 -57.4891 -178.9913 63.7739 58.9777 -62.5245 -179.7594 176.941 55.3538 -61.0319 55.2901 -66.2971 177.3172 -60.9116 177.5012 61.1155 178.43 -60.2619 57.2314 -60.1897 61.1184 178.6117 57.2933 178.6015 -63.9053 179.5572 57.6187 -58.2325 -58.7525 179.3089 63.4577 57.6584 -64.2802 179.8687 178.7424 -59.5146 56.928 57.4 179.1431 -64.4143 -59.8483 61.8948 178.3374 -179.4664 -58.7646 54.6063 -57.7231 62.9787 176.3497 58.6118 179.3136 -67.3155 177.0451 -61.0559 55.5606 55.2892 177.1882 -66.1952 -60.8949 61.0041 177.6207 -90.0299 89.9994 149.2091 -30.7615 35.7806 -144.1901 179.9226 60.0942 -60.244 57.8235 -62.0049 177.6569 -58.2252 -178.0536 61.6082 0.0497 -179.9741 -179.9803 -0.0041 179.9683 -0.212 -0.0021 179.8176 179.9797 0.0986 0.003 -179.8781 0.0093 179.8494 -179.8137 0.0263 0.0042 -179.9919 179.8846 -0.1116 -0.0104 -179.8482 179.9857 0.1479 -31.5049 88.9786 -150.5448 148.499 -91.0175 29.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9294 LenP2D= 29201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.35D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00296 0.00323 0.00340 0.00356 0.00358 0.00363 0.00387 0.00409 0.00487 0.00529 0.01571 0.01596 0.02041 0.02153 0.02162 0.02188 0.02210 0.02278 0.02796 0.03449 0.03451 0.03453 0.03457 0.03517 0.03552 0.03642 0.04237 0.04741 0.04796 0.04805 0.04807 0.04814 0.04838 0.04871 0.05432 0.05537 0.05609 0.07046 0.07272 0.08364 0.08422 0.08445 0.08454 0.08456 0.08468 0.08506 0.09313 0.12265 0.12275 0.12282 0.12293 0.12297 0.12325 0.12419 0.13125 0.14675 0.15884 0.15957 0.16000 0.16004 0.16006 0.16021 0.16058 0.16107 0.16417 0.20282 0.21199 0.21796 0.21905 0.21911 0.21918 0.21986 0.22292 0.22313 0.22778 0.23702 0.24854 0.25099 0.25147 0.28852 0.29185 0.29265 0.29350 0.29386 0.29479 0.29965 0.30565 0.31800 0.33653 0.33739 0.33949 0.33983 0.33998 0.34006 0.34014 0.34019 0.34028 0.34034 0.34045 0.34051 0.34056 0.34069 0.34084 0.34113 0.34169 0.34233 0.34268 0.34298 0.34354 0.34489 0.34973 0.35141 0.35217 0.35656 0.41441 0.42906 0.43518 0.46585 0.46919 0.48095 0.50060 0.53366 RFO step: Lambda=-2.31042242D-09. 1 2 3 0.00132398 0.00000358 0.00000000 0.00000345 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.66870 1.86917 2.92036 2.92028 2.09785 2.09756 2.92061 2.09798 2.09827 2.91830 2.09948 2.09798 2.92030 2.09814 2.09805 2.94149 2.09334 2.09660 2.92152 2.09831 2.09816 2.87513 2.09057 2.10421 2.91787 2.09624 2.09623 2.69161 2.67375 2.08936 2.09099 2.09107 2.66392 2.66985 2.07360 2.67477 2.07021 2.68055 2.87184 2.07124 2.08894 2.09190 2.08559 1.92880 1.97763 1.90697 1.90718 1.90773 1.90660 1.85363 1.97747 1.90742 1.90782 1.90698 1.90606 1.85403 1.97510 1.90546 1.90685 1.91311 1.90633 1.85299 1.97857 1.90685 1.90678 1.90695 1.90678 1.85377 1.97010 1.91331 1.91249 1.89296 1.92466 1.84609 1.97812 1.90844 1.90851 1.90515 1.90579 1.85370 1.97981 1.89200 1.90199 1.90496 1.94271 1.83622 1.97202 1.90495 1.90456 1.91217 1.91215 1.85425 2.11828 2.12345 2.04118 1.94728 1.93685 1.93676 1.88130 1.88126 1.87757 2.13021 2.02816 2.12481 2.12680 2.06969 2.08670 2.10474 2.06628 2.11216 2.06585 2.10209 2.11523 2.10297 2.09253 2.08768 1.94507 1.94074 1.94307 1.86947 1.88432 1.87786 -0.03147 3.10698 -3.13576 1.01655 -1.00579 -1.00414 -3.13501 1.12584 1.01710 -1.11377 -3.13610 -3.13644 1.01104 -1.00842 1.01555 -1.12016 -3.13962 -1.00579 -3.14150 1.12223 -3.13880 -1.00763 1.01348 -1.00768 1.12349 -3.13858 1.01343 -3.13859 -1.11747 3.13378 1.02161 -0.99713 -1.01797 -3.13014 1.13431 1.00547 -1.10670 -3.12545 -3.13712 -1.00741 1.01548 1.01495 -3.13853 -1.11563 -1.00622 1.12349 -3.13680 3.12057 -1.04386 0.94584 -1.03892 1.07984 3.06954 0.97505 3.09382 -1.19967 -3.14110 -1.00906 1.01036 1.01055 -3.14060 -1.12119 -1.00900 1.12304 -3.14073 -1.33860 1.77702 2.83309 -0.33447 0.81395 -2.35361 3.14146 1.04313 -1.04349 1.01348 -1.08486 3.11171 -1.01425 -3.11259 1.08398 -0.02832 3.11659 3.13807 -0.00020 -3.11363 0.03243 0.00308 -3.13404 3.14020 -0.00359 -0.00453 3.13487 -0.00127 -3.13791 3.13580 -0.00084 0.00627 -3.12789 -3.13307 0.01596 -0.00344 3.13321 3.13066 -0.01588 -0.84270 1.24180 -2.94762 2.30654 -1.89215 0.20162 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 -0.00014 -0.00015 -0.00013 -0.00013 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00015 0.00041 0.00014 0.00039 0.00017 0.00042 0.00020 0.00019 0.00019 0.00020 0.00019 0.00019 0.00020 0.00019 0.00019 0.00012 0.00028 -0.00012 0.00003 -0.00027 -0.00013 -0.00003 0.00012 0.00007 -0.00001 -0.00008 -0.00016 0.00007 0.00012 -0.00008 -0.00003 0.00011 0.00051 0.00020 0.00059 -0.00011 -0.00016 -0.00051 -0.00056 0.00553 0.00551 0.00531 0.00594 0.00592 0.00572 2.66866 1.86916 2.92035 2.92028 2.09785 2.09756 2.92060 2.09798 2.09827 2.91831 2.09948 2.09798 2.92030 2.09814 2.09805 2.94148 2.09334 2.09660 2.92152 2.09831 2.09816 2.87513 2.09057 2.10421 2.91787 2.09625 2.09623 2.69162 2.67375 2.08936 2.09099 2.09107 2.66393 2.66985 2.07361 2.67476 2.07021 2.68056 2.87185 2.07124 2.08888 2.09195 2.08559 1.92884 1.97762 1.90697 1.90719 1.90773 1.90660 1.85363 1.97748 1.90743 1.90781 1.90698 1.90606 1.85403 1.97511 1.90546 1.90686 1.91310 1.90633 1.85298 1.97857 1.90685 1.90678 1.90695 1.90677 1.85376 1.97007 1.91331 1.91249 1.89297 1.92470 1.84608 1.97812 1.90844 1.90851 1.90515 1.90580 1.85370 1.97988 1.89199 1.90200 1.90494 1.94265 1.83623 1.97202 1.90495 1.90457 1.91217 1.91215 1.85425 2.11825 2.12348 2.04118 1.94728 1.93685 1.93676 1.88130 1.88126 1.87757 2.13022 2.02816 2.12480 2.12680 2.06967 2.08670 2.10476 2.06625 2.11218 2.06585 2.10208 2.11523 2.10297 2.09253 2.08767 1.94515 1.94064 1.94307 1.86947 1.88444 1.87776 -0.03128 3.10702 -3.13576 1.01654 -1.00579 -1.00415 -3.13503 1.12583 1.01710 -1.11379 -3.13611 -3.13650 1.01098 -1.00847 1.01550 -1.12021 -3.13966 -1.00585 -3.14155 1.12218 -3.13884 -1.00767 1.01345 -1.00771 1.12346 -3.13861 1.01339 -3.13862 -1.11751 3.13374 1.02158 -0.99714 -1.01801 -3.13016 1.13430 1.00541 -1.10674 -3.12546 -3.13712 -1.00742 1.01547 1.01494 -3.13854 -1.11565 -1.00622 1.12348 -3.13682 3.12042 -1.04398 0.94572 -1.03908 1.07970 3.06940 0.97491 3.09368 -1.19980 -3.14106 -1.00902 1.01039 1.01059 -3.14056 -1.12115 -1.00896 1.12308 -3.14069 -1.33845 1.77742 2.83323 -0.33408 0.81412 -2.35319 -3.14152 1.04332 -1.04330 1.01368 -1.08467 3.11190 -1.01405 -3.11239 1.08418 -0.02820 3.11687 3.13795 -0.00017 -3.11390 0.03231 0.00305 -3.13392 3.14026 -0.00360 -0.00461 3.13471 -0.00121 -3.13779 3.13572 -0.00086 0.00639 -3.12737 -3.13287 0.01655 -0.00355 3.13305 3.13015 -0.01644 -0.83717 1.24731 -2.94231 2.31248 -1.88623 0.20734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.009939 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.927169e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 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 11 11 11 12 13 13 14 14 15 15 16 17 17 17 12 43 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 13 34 35 36 14 16 37 15 38 16 17 39 40 41 42 1.4122 0.9891 1.5454 1.5453 1.1101 1.11 1.5455 1.1102 1.1104 1.5443 1.111 1.1102 1.5454 1.1103 1.1102 1.5566 1.1077 1.1095 1.546 1.1104 1.1103 1.5215 1.1063 1.1135 1.5441 1.1093 1.1093 1.4243 1.4149 1.1056 1.1065 1.1065 1.4097 1.4128 1.0973 1.4154 1.0955 1.4185 1.5197 1.0961 1.1054 1.107 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 12 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 12 9 9 9 34 34 35 1 1 10 10 10 16 12 12 15 14 14 16 13 13 15 15 15 15 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 43 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 13 13 34 35 36 35 36 36 10 14 14 16 37 37 15 38 38 16 17 17 15 39 39 40 41 42 41 42 42 110.5122 113.3099 109.2613 109.2736 109.305 109.2399 106.205 113.3005 109.2874 109.3098 109.2619 109.2092 106.2282 113.1647 109.175 109.2546 109.6132 109.2249 106.1685 113.364 109.2542 109.2504 109.2601 109.2502 106.213 112.8783 109.6246 109.5776 108.4588 110.2748 105.7733 113.338 109.3457 109.3494 109.1568 109.1939 106.2093 113.4348 108.4036 108.9763 109.1459 111.3089 105.2077 112.9882 109.1454 109.1234 109.5595 109.5582 106.2409 121.3686 121.6645 116.9511 111.5712 110.9734 110.9682 107.7906 107.7885 107.5768 122.0518 116.2051 121.7428 121.8564 118.5842 119.5589 120.5929 118.389 121.018 118.3644 120.4406 121.1935 120.4913 119.8929 119.6152 111.4441 111.1962 111.3298 107.1128 107.9635 107.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 43 43 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 13 13 8 8 12 12 1 1 10 10 10 10 37 37 12 12 38 38 14 14 17 17 14 14 14 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 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5.182797 1.110135 2.180020 2.180552 2.807354 2.809772 4.251698 4.262460 5.278743 5.274155 6.683726 5.626539 6.280218 6.828045 7.634584 7.379534 8.996148 0.000000 5.957402 1.109981 2.180065 2.179594 2.813301 2.804303 4.254044 4.253742 5.285914 5.274486 6.688167 5.992970 5.940108 7.138740 7.643850 7.094605 9.008965 1.775451 0.000000 7.327684 2.180410 1.110205 2.813424 2.180195 4.251429 2.810196 5.282539 4.254809 6.673729 5.276447 7.518051 7.411409 8.833785 9.400473 8.744292 10.868049 3.095700 2.533447 0.000000 6.709368 2.180813 1.110357 2.809011 2.179623 4.251745 2.812001 5.284010 4.253017 6.669112 5.276456 7.225635 7.682699 8.581609 9.389985 8.973663 10.854950 2.538458 3.096017 1.776077 0.000000 4.416081 2.179506 2.809483 1.110996 4.249880 2.184261 5.280991 2.817475 6.687303 4.230916 7.817377 4.818756 5.340536 6.215653 7.022068 6.632618 8.516517 2.535176 3.095019 3.137608 2.578809 0.000000 5.305081 2.179949 2.809249 1.110202 4.253616 2.178644 5.282364 2.805394 6.692549 4.232517 7.820575 5.243214 4.937178 6.556706 7.033364 6.315194 8.531284 3.095776 2.535713 2.583768 3.128839 1.775892 0.000000 8.222286 2.808900 2.180157 4.253309 1.110288 5.276918 2.180092 6.692135 2.813236 7.816359 4.251511 8.458835 8.516376 9.623355 10.196630 9.674761 11.538219 3.126401 2.583314 2.536841 3.095292 4.785181 4.449281 0.000000 7.678795 2.811445 2.180072 4.251504 1.110241 5.279325 2.179930 6.694755 2.809144 7.814498 4.249046 8.202523 8.755607 9.395225 10.189784 9.885057 11.528951 2.579566 3.139909 3.095564 2.533700 4.439266 4.786701 1.775874 0.000000 4.087004 2.816279 4.256202 2.181986 5.288320 1.107748 6.694510 2.177595 7.832606 2.806626 9.207376 3.688804 3.372278 4.757814 5.119297 4.515727 6.519848 3.144170 2.585735 4.445856 4.790664 3.099752 2.532888 5.169050 5.471065 0.000000 2.845190 2.805290 4.251861 2.182664 5.275925 1.109471 6.687618 2.202433 7.819268 2.807868 9.198318 3.058314 3.939619 4.275197 5.101674 4.948115 6.497114 2.578954 3.119120 4.786860 4.451923 2.549992 3.096578 5.447467 5.158504 1.768108 0.000000 9.159496 4.254877 2.811425 5.282297 2.181270 6.689575 1.110378 7.828398 2.179383 9.189366 2.802374 9.725381 10.145665 11.047491 11.850936 11.422758 13.287191 4.449031 4.789632 3.131246 2.583523 5.162329 5.458042 3.096494 2.537953 7.047415 6.818704 0.000000 9.622605 4.255643 2.815066 5.287637 2.181259 6.690795 1.110300 7.830130 2.179806 9.194377 2.802231 9.945517 9.943300 11.244816 11.859510 11.244247 13.297633 4.788243 4.446144 2.585622 3.140646 5.467110 5.169387 2.535077 3.096324 6.818123 7.042255 1.775950 0.000000 4.016251 4.246494 5.279453 2.811627 6.684493 2.175794 7.822861 1.106281 9.202875 2.154703 10.379628 3.447835 2.658210 4.619137 4.883511 4.063034 6.379169 4.785654 4.427237 5.161087 5.465322 3.153099 2.577619 6.803114 7.037634 2.501608 3.100459 7.949014 7.746629 0.000000 2.790175 4.234444 5.249857 2.779509 6.664765 2.188609 7.793490 1.113498 9.179338 2.187689 10.349429 2.817503 3.378050 4.183191 4.924373 4.584203 6.419978 4.448222 4.768516 5.417744 5.131020 2.552957 3.078171 7.017351 6.799377 3.093561 2.588697 7.714334 7.911561 1.763520 0.000000 10.631983 5.280087 4.252606 6.690005 2.808555 7.820073 2.178424 9.208414 1.109285 10.377421 2.182091 10.977579 11.094772 12.148081 12.760684 12.255225 14.086199 5.452422 5.165536 4.447825 4.785740 7.038331 6.818143 2.582222 3.128318 7.751271 7.933959 3.093310 2.533988 9.288893 9.437336 0.000000 10.215119 5.279538 4.249964 6.685599 2.808790 7.819040 2.178135 9.206773 1.109280 10.372961 2.182070 10.778766 11.276361 11.965971 12.752906 12.419197 14.076615 5.157610 5.464046 4.784949 4.439854 6.804118 7.039000 3.135407 2.578047 7.953711 7.736536 2.532419 3.093375 9.457926 9.272440 1.774628 0.000000 12.549719 7.361665 6.099780 8.672041 4.781549 9.939720 3.540368 11.251300 2.204978 12.511542 1.105643 13.052932 13.332565 14.280993 14.998962 14.539338 16.356714 7.461297 7.467965 6.267150 6.265707 8.786713 8.791841 4.941056 4.937348 10.025951 10.013413 3.819016 3.819047 11.336578 11.309950 2.530675 2.530928 0.000000 12.062731 6.723814 5.318597 7.863145 4.283685 9.238881 2.843184 10.425860 2.198089 11.772321 1.106506 12.464817 12.526671 13.747249 14.391390 13.804946 15.804862 7.071179 6.845765 5.201343 5.499116 7.984768 7.785104 4.473089 4.813213 9.333284 9.495174 3.164691 2.615725 10.362313 10.479056 2.548401 3.108385 1.787287 0.000000 11.694921 6.723618 5.316802 7.859702 4.284018 9.238265 2.843285 10.424730 2.198054 11.768644 1.106547 12.289244 12.689038 13.585802 14.384657 13.951841 15.796443 6.845186 7.075269 5.494560 5.199421 7.778206 7.980807 4.815764 4.473054 9.503322 9.330028 2.615933 3.164184 10.515400 10.330256 3.108384 2.547994 1.787297 1.785581 0.000000 4.636830 5.974547 7.213053 4.815550 8.440080 3.675901 9.707367 2.758789 10.960783 2.166016 12.233550 3.416379 1.097303 3.905218 3.447920 2.174793 4.733417 6.406305 5.792929 7.092918 7.597838 5.379397 4.632873 8.314396 8.750870 3.364721 4.336031 9.996517 9.620351 2.409056 3.654130 10.863821 11.197981 13.117061 12.202156 12.502699 0.000000 2.572114 7.639166 9.063351 6.746412 10.080482 5.333209 11.493440 4.726338 12.578241 3.451471 13.972692 2.157744 3.902921 1.095507 2.191269 3.438889 2.774928 7.301312 7.812408 9.531053 9.114138 6.814800 7.361044 10.210611 9.825581 5.579437 4.835468 11.536062 11.868145 5.566045 4.886312 12.680621 12.370831 14.752633 14.317917 14.042772 5.000188 0.000000 5.313243 8.009837 9.392409 6.979066 10.505591 5.595416 11.878226 4.741122 13.036059 3.457265 14.393778 3.902996 2.177367 3.429744 2.179462 1.096055 2.769132 8.221415 7.757579 9.402778 9.785758 7.503371 6.993100 10.315374 10.668099 5.222872 5.885948 12.192317 11.887856 4.745220 5.508015 12.882425 13.163808 15.216912 14.437610 14.690999 2.500399 4.352914 0.000000 5.069695 9.736949 11.193383 8.747061 12.257193 7.262080 13.689822 6.413716 14.799156 4.914527 16.208085 4.160964 4.553710 2.802044 2.181699 3.357755 1.105417 9.567549 9.733060 11.498508 11.355778 8.955404 9.133228 12.253183 12.122278 7.255013 7.029331 13.824911 13.942435 6.925362 6.747492 14.794118 14.683712 16.998364 16.457702 16.358108 5.478187 2.700986 3.640646 0.000000 5.231070 9.221078 10.742439 8.450691 11.647956 6.908667 13.142455 6.390488 14.130204 4.902353 15.596674 4.253298 4.448905 2.948679 2.179784 3.221144 1.106985 9.011771 9.050487 11.083573 11.050566 8.839883 8.880642 11.511768 11.483480 6.679780 6.618096 13.397827 13.423922 6.933017 6.949374 14.016280 13.991711 16.313485 15.867828 15.846120 5.328382 2.978403 3.422692 1.779749 0.000000 5.839404 9.683738 11.150061 8.720307 12.195656 7.223399 13.636610 6.411517 14.732496 4.913543 16.148842 4.627858 4.078760 3.459564 2.178923 2.671761 1.103649 9.664681 9.502644 11.328336 11.461942 9.117833 8.947061 12.052038 12.180651 6.975965 7.190484 13.894307 13.784216 6.703779 6.984676 14.612482 14.716538 16.930868 16.308760 16.402817 4.764019 3.832963 2.426731 1.786758 1.783819 0.000000 0.989120 4.767043 5.963964 3.755088 7.128857 2.822703 8.388200 2.462576 9.605003 2.530537 10.878744 1.987875 3.927121 3.235832 4.435087 4.692295 5.772380 4.477680 5.320169 6.472316 5.795200 3.481174 4.514805 7.508807 6.935709 3.682145 2.311311 8.271125 8.760489 3.526021 2.078242 9.888254 9.457720 11.743661 11.206007 10.825901 4.656814 3.543984 5.773403 5.958097 6.095573 6.602275 0.000000 1.6401896 0.0934266 0.0922192 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= 206 206 206 206 206 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9230 LenP2D= 28897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.03D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.102511400415 -699.261313940928 -0.158802540513 -699.549600066205 -0.288286125277 -699.548605873324 0.000994192881 -699.558496158340 -0.009890285016 -699.558926192281 -0.000430033942 -699.558935274397 -0.000009082116 -699.558937795076 -0.000002520679 -699.558897406895 0.000040388180 -699.558897722083 -0.000000315187 -699.558897696825 0.000000025257 -699.558897786162 -0.000000089337 -699.558897791713 -0.000000005551 -699.558897791822 -0.000000000109 -699.558897791844 -0.000000000022 -699.558897792 15 6.968549345370e+02 -3.842846218133e+03 1.337643772333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58851469e-01 4.34777662e-01 4.18025761e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003558427 -0.033365734 -0.006851334 0.003506371 -0.001679828 0.004901408 0.004217986 0.002476931 -0.008484884 0.001036075 0.000167947 -0.003324606 -0.003857448 -0.001941949 0.008785982 -0.004091963 -0.001571250 0.001306691 -0.002489817 0.001293805 -0.004942747 0.001096597 0.005254466 0.006989406 0.002243212 -0.000322497 -0.000763596 -0.030581242 0.007719518 0.018315300 -0.002865130 0.000237463 0.000097197 0.016154729 0.012769169 -0.008392562 0.008715904 0.009029865 -0.003944959 0.003914718 -0.010924454 -0.002826176 0.009122635 -0.001010728 -0.000863000 -0.001698662 0.014334339 0.003003127 0.008955546 -0.000609734 -0.000656957 0.000535798 -0.004403581 -0.006940344 0.000251720 0.007122026 -0.003794131 -0.001461964 0.004311472 0.006499166 -0.000946894 -0.007095121 0.003606350 -0.001348814 -0.007417749 0.004546742 -0.000207065 0.004656186 0.006953107 0.000741212 0.007168871 -0.003612277 0.001471207 -0.004232172 -0.006466712 0.002287281 0.005464686 -0.002962704 0.000064004 -0.004418497 -0.007954611 -0.000451689 -0.007423293 0.003525788 -0.000724988 0.004196511 0.007082624 -0.001544330 0.004264064 0.002948651 -0.003390174 -0.008917044 0.003018539 0.001367023 0.007423676 -0.003590031 0.002495629 -0.003460055 -0.007189519 -0.007005299 0.000637878 -0.003368514 -0.002559563 0.003415002 0.006449895 -0.001471159 -0.006896974 0.002844112 -0.005057445 0.003285717 0.003962136 0.001787189 -0.004987084 -0.001656038 0.004879375 0.004790675 -0.000649096 0.003581028 -0.004904346 -0.002256714 0.003230938 0.001717600 -0.007978957 0.002908368 0.005518187 0.000227712 -0.016369326 -0.001673963 0.004406537 0.033365734 0.006767380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.572283948796 -699.572301751034 -0.000017802238 -699.572301730722 0.000000020312 -699.572301756398 -0.000000025676 -699.572301756661 -0.000000000264 -699.572301756723 -0.000000000061 -699.572301756746 -0.000000000023 -699.572301757 7 6.957178073550e+02 -3.810817150691e+03 1.322345660753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784547 -9.956992 -9.909366 -9.907463 -9.907137 -9.899180 -9.897158 -9.892892 -9.891260 -9.891023 -9.888946 -9.886975 -9.886473 -9.886430 -9.885248 -9.884358 -9.878024 -0.961491 -0.772463 -0.735890 -0.721539 -0.702632 -0.679713 -0.664546 -0.651464 -0.619878 -0.590691 -0.558129 -0.541333 -0.534390 -0.523882 -0.512952 -0.508333 -0.463011 -0.436870 -0.427482 -0.418729 -0.409606 -0.387433 -0.383800 -0.381585 -0.374881 -0.368357 -0.361616 -0.358491 -0.353142 -0.341183 -0.338071 -0.328437 -0.325734 -0.316778 -0.314681 -0.305738 -0.302174 -0.295329 -0.287489 -0.285379 -0.282910 -0.277181 -0.276132 -0.273274 -0.271113 -0.258370 -0.207775 -0.186870 -0.029372 -0.017258 0.028750 0.081476 0.087291 0.091427 0.096152 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2.524572 2.675651 2.643992 2.580874 2.770712 2.684879 2.618720 2.599773 2.892219 2.548912 2.653525 2.567731 2.574767 2.651527 2.608263 2.664481 2.613086 2.597682 2.713570 2.684733 2.820795 2.759299 2.841757 2.829292 2.830099 5.089857 57.408334 57.417128 57.415165 57.415578 57.413022 57.409945 57.408976 57.400421 57.393717 57.387911 57.379992 57.376022 57.380980 57.373942 57.396980 57.383657 105.845135 6.957178073550D+02 PT4526.700S 2017-05-14T09:02:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.404831 -0.397904 -0.397315 -0.377816 -0.388063 -0.398260 -0.362127 -0.648262 -0.370415 0.349184 -0.700411 0.105353 -0.402446 -0.545789 0.512649 -0.450704 -0.817930 0.198580 0.204080 0.202955 0.199915 0.195563 0.204199 0.199543 0.198830 0.228094 0.206328 0.191877 0.194452 0.236402 0.219477 0.200252 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78455 -9.95699 -9.90937 -9.90746 -9.90714 -9.89918 -9.89716 -9.89289 -9.89126 -9.89102 -9.88895 -9.88697 -9.88647 -9.88643 -9.88525 -9.88436 -9.87802 -0.96149 -0.77246 -0.73589 -0.72154 -0.70263 -0.67971 -0.66455 -0.65146 -0.61988 -0.59069 -0.55813 -0.54133 -0.53439 -0.52388 -0.51295 -0.50833 -0.46301 -0.43687 -0.42748 -0.41873 -0.40961 -0.38743 -0.38380 -0.38158 -0.37488 -0.36836 -0.36162 -0.35849 -0.35314 -0.34118 -0.33807 -0.32844 -0.32573 -0.31678 -0.31468 -0.30574 -0.30217 -0.29533 -0.28749 -0.28538 -0.28291 -0.27718 -0.27613 -0.27327 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 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 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85944 0.94756 0.90101 1.08261 1.11739 1.25435 0.29086 0.37058 0.47041 1.17431 0.81421 0.72333 0.62087 0.85886 0.91479 0.87810 0.05188 0.21006 0.13999 1.17431 0.81421 0.72365 0.61851 0.85891 0.91309 0.87898 0.05092 0.20469 0.14404 1.17431 0.81421 0.72324 0.61943 0.85924 0.91193 0.88104 0.04326 0.19544 0.14086 1.17431 0.81422 0.72385 0.61811 0.85996 0.91334 0.87802 0.04732 0.20010 0.14340 1.17432 0.81420 0.72415 0.62067 0.85023 0.92033 0.87717 0.04001 0.24840 0.12657 1.17432 0.81423 0.72487 0.61193 0.85884 0.91260 0.87771 0.04379 0.19733 0.13777 1.17426 0.81416 0.71721 0.70158 0.86318 0.91991 0.88867 0.07060 0.30375 0.16602 1.17431 0.81428 0.72448 0.60714 0.85305 0.91538 0.88027 0.04391 0.19653 0.14728 1.17433 0.81398 0.74570 0.38892 0.87999 0.89206 0.83149 -0.04555 -0.15484 0.08887 1.17426 0.81436 0.72497 0.68420 0.87733 0.91523 0.90601 0.15702 0.23191 0.21099 1.17446 0.81384 0.76916 0.37011 0.89198 0.77898 0.85646 0.03247 0.06126 0.15494 1.17440 0.81402 0.75241 0.54618 0.89295 0.89843 0.81731 0.12319 0.14317 0.24392 1.17431 0.81402 0.74404 0.57329 0.88275 0.91865 0.83803 0.15963 0.15129 0.24326 1.17443 0.81405 0.75803 0.39036 0.87156 0.89452 0.80140 -0.07720 -0.20088 0.09564 1.17437 0.81408 0.74776 0.54498 0.89142 0.90486 0.82303 0.17465 0.17573 0.20055 1.17420 0.81431 0.72356 0.73141 0.88028 0.93196 0.91742 0.16621 0.24966 0.22061 0.51366 0.29154 0.51364 0.28933 0.51377 0.29353 0.51376 0.29446 0.51379 0.29753 0.51370 0.28909 0.51362 0.29591 0.51361 0.29614 0.51317 0.26388 0.51477 0.27352 0.51353 0.29880 0.51356 0.29855 0.51360 0.25140 0.51239 0.28653 0.51417 0.29072 0.51416 0.29064 0.51138 0.27306 0.51096 0.27941 0.51094 0.27938 0.51675 0.25400 0.51170 0.23891 0.51663 0.25603 0.50886 0.26369 0.50748 0.26033 0.51128 0.26695 0.48470 0.15877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426510 -0.386391 -0.381318 -0.362951 -0.372623 -0.396058 -0.353387 -0.619328 -0.356630 0.385062 -0.696276 0.096348 -0.405979 -0.499260 0.478077 -0.451436 -0.809640 0.194803 0.197029 0.192700 0.191782 0.188680 0.197209 0.190466 0.190247 0.222951 0.211708 0.187667 0.187893 0.235004 0.201079 0.195113 0.195197 0.215553 0.209628 0.209676 0.229254 0.249395 0.227333 0.227450 0.232187 0.221770 0.356526 0.00000 -5.44246564e-01 3.72942068e-01 2.80520018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3833 0.9479 0.7130 1.8222 -106.8081 -105.8904 -107.6570 5.5056 -2.0681 0.1517 -0.0229 0.8948 -0.8718 5.5056 -2.0681 0.1517 139.1453 5.2338 3.9516 18.2995 22.1434 -30.8892 23.5728 -1.7121 10.9445 1.6645 -14802.1682 -601.9204 -509.8200 10.0086 -138.9540 -7.9135 -31.1576 -1.2870 -23.6465 -2557.1334 -2598.9942 -177.2311 18.1305 19.4859 -29.1748 0 -699.5723018 5.557E-9 4.483E-6 -0.0170399,0.6652333,-0.6481934,4.0932683,-1.537549,0.1127609 C01 [X(C16H26O1)] -0.5442466 0.3729421 0.28052 @ 0.000004962 0.000009887 0.000001577 -0.000000124 -0.000000543 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-0.000000345 -0.000002247 -0.000000824 -0.000001082 -0.000000866 0.000000789 0.000000474 -0.000002405 -0.000000638 0.000000666 0.000000946 -0.000001790 0.000000592 0.000000869 -0.000004355 0.000000467 -0.000001851 -0.000004204 -0.000000589 -0.000001795 -0.000003152 0.000000587 -0.000002551 -0.000004010 -0.000002015 -0.000000545 0.000005444 0.000002642 -0.000002157 0.000004032 0.000000584 -0.000002073 0.000007702 -0.000001967 0.000002290 -0.000003264 -0.000001249 0.000003258 -0.000004450 -0.000006309 0.000001734 0.000002604 -0.000000662 -0.000000426 -0.000002091 208.17059999999992 AuxInfo=1/0/N:11,17,9,7,5,3,2,4,6,8,16,13,14,15,10,12,1/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43OCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s12;s14;s13s15;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000046323 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:11,17,9,7,5,3,2,4,6,8,16,13,14,15,10,12,1/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43OCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s12;s14;s13s15;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13159.inp" -scrdir="/scratch/" chk=000046323-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000046323 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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| 0.000113 0.000037 0.075641 0.020972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.500643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.1813842055 222 512 222 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:11,17,9,7,5,3,2,4,6,8,16,13,14,15,10,12,1/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43OCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s12;s14;s13s15;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524100 0.000000 6.811224 1.545387 0.000000 4.569227 1.545348 2.581923 0.000000 7.915570 2.581927 1.545518 3.964986 0.000000 3.422732 2.578861 3.962545 1.544300 5.160787 0.000000 9.232064 3.965494 2.582845 5.164766 1.545359 6.508476 0.000000 2.967728 3.969034 5.165843 2.583963 6.513774 1.556571 7.748683 0.000000 10.398782 5.164789 3.966465 6.511737 2.582863 7.743648 1.546001 9.080682 0.000000 2.481534 5.151912 6.494362 3.946326 7.733792 2.573223 9.062358 1.521454 10.316633 0.000000 11.715713 6.506475 5.159430 7.741346 3.961324 9.069656 2.576592 10.325264 1.544072 11.631123 0.000000 1.412217 5.773116 7.155943 4.712100 8.305324 3.320380 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3.096493 2.537952 7.047414 6.818704 0.000000 9.622604 4.255643 2.815066 5.287636 2.181259 6.690795 1.110300 7.830130 2.179806 9.194377 2.802230 9.945517 9.943299 11.244816 11.859510 11.244247 13.297633 4.788243 4.446143 2.585622 3.140646 5.467110 5.169387 2.535076 3.096324 6.818123 7.042255 1.775950 0.000000 4.016251 4.246495 5.279453 2.811627 6.684493 2.175794 7.822862 1.106281 9.202875 2.154703 10.379628 3.447835 2.658210 4.619137 4.883511 4.063033 6.379169 4.785655 4.427238 5.161087 5.465322 3.153099 2.577620 6.803114 7.037634 2.501608 3.100460 7.949015 7.746629 0.000000 2.790175 4.234444 5.249857 2.779509 6.664765 2.188608 7.793490 1.113498 9.179338 2.187689 10.349428 2.817503 3.378049 4.183191 4.924373 4.584203 6.419978 4.448222 4.768517 5.417745 5.131020 2.552957 3.078172 7.017351 6.799377 3.093561 2.588697 7.714334 7.911561 1.763520 0.000000 10.631982 5.280087 4.252606 6.690005 2.808556 7.820073 2.178423 9.208415 1.109285 10.377422 2.182092 10.977579 11.094772 12.148081 12.760684 12.255225 14.086198 5.452422 5.165535 4.447825 4.785740 7.038332 6.818142 2.582221 3.128318 7.751270 7.933959 3.093310 2.533988 9.288894 9.437336 0.000000 10.215118 5.279538 4.249964 6.685599 2.808791 7.819040 2.178134 9.206773 1.109280 10.372961 2.182071 10.778766 11.276361 11.965970 12.752906 12.419197 14.076614 5.157610 5.464045 4.784948 4.439853 6.804118 7.038999 3.135406 2.578047 7.953710 7.736536 2.532418 3.093375 9.457926 9.272440 1.774628 0.000000 12.549718 7.361665 6.099780 8.672040 4.781549 9.939720 3.540367 11.251300 2.204977 12.511542 1.105643 13.052932 13.332565 14.280993 14.998962 14.539337 16.356714 7.461297 7.467964 6.267149 6.265706 8.786712 8.791841 4.941055 4.937348 10.025950 10.013413 3.819015 3.819046 11.336578 11.309949 2.530675 2.530928 0.000000 12.062730 6.723814 5.318597 7.863145 4.283685 9.238881 2.843184 10.425860 2.198089 11.772321 1.106506 12.464817 12.526671 13.747249 14.391391 13.804946 15.804862 7.071179 6.845765 5.201343 5.499116 7.984768 7.785104 4.473088 4.813213 9.333284 9.495174 3.164691 2.615725 10.362313 10.479056 2.548402 3.108386 1.787288 0.000000 11.694921 6.723618 5.316802 7.859702 4.284018 9.238265 2.843285 10.424730 2.198054 11.768644 1.106547 12.289244 12.689038 13.585802 14.384657 13.951841 15.796443 6.845187 7.075269 5.494560 5.199421 7.778206 7.980806 4.815764 4.473054 9.503322 9.330028 2.615933 3.164184 10.515400 10.330256 3.108384 2.547995 1.787297 1.785582 0.000000 4.636830 5.974547 7.213052 4.815550 8.440079 3.675901 9.707367 2.758789 10.960783 2.166015 12.233549 3.416379 1.097303 3.905217 3.447920 2.174793 4.733417 6.406305 5.792929 7.092918 7.597838 5.379397 4.632873 8.314396 8.750869 3.364721 4.336031 9.996517 9.620351 2.409056 3.654130 10.863821 11.197980 13.117060 12.202155 12.502699 0.000000 2.572115 7.639166 9.063351 6.746413 10.080482 5.333209 11.493440 4.726338 12.578241 3.451470 13.972692 2.157745 3.902920 1.095507 2.191269 3.438889 2.774928 7.301311 7.812408 9.531053 9.114137 6.814800 7.361044 10.210611 9.825581 5.579437 4.835468 11.536062 11.868145 5.566044 4.886312 12.680621 12.370831 14.752632 14.317917 14.042772 5.000187 0.000000 5.313244 8.009837 9.392409 6.979066 10.505590 5.595417 11.878226 4.741122 13.036058 3.457265 14.393777 3.902996 2.177367 3.429744 2.179463 1.096056 2.769132 8.221415 7.757579 9.402778 9.785758 7.503371 6.993101 10.315374 10.668099 5.222872 5.885948 12.192317 11.887856 4.745220 5.508015 12.882425 13.163808 15.216912 14.437610 14.690999 2.500399 4.352914 0.000000 5.069695 9.736949 11.193383 8.747061 12.257193 7.262079 13.689822 6.413716 14.799156 4.914527 16.208085 4.160963 4.553709 2.802044 2.181698 3.357755 1.105417 9.567549 9.733060 11.498508 11.355777 8.955404 9.133228 12.253184 12.122278 7.255013 7.029331 13.824910 13.942435 6.925361 6.747491 14.794117 14.683712 16.998363 16.457702 16.358107 5.478186 2.700986 3.640646 0.000000 5.231070 9.221077 10.742438 8.450691 11.647955 6.908667 13.142455 6.390487 14.130203 4.902352 15.596673 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10.825901 4.656814 3.543985 5.773403 5.958098 6.095572 6.602276 0.000000 C16H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:11,17,9,7,5,3,2,4,6,8,16,13,14,15,10,12,1/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43OCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s12;s14;s13s15;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6401895 0.0934266 0.0922192 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= 11935 NPrTT= 59088 LenC2= 9230 LenP2D= 28897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.03D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.149813002113 -699.290822177171 -0.141009175058 -699.559563434063 -0.268741256892 -699.559783552274 -0.000220118211 -699.571677043950 -0.011893491676 -699.572249713919 -0.000572669969 -699.572266343492 -0.000016629573 -699.572269620713 -0.000003277222 -699.572259545542 0.000010075172 -699.572259710496 -0.000000164954 -699.572259735050 -0.000000024554 -699.572259787008 -0.000000051958 -699.572259789851 -0.000000002842 -699.572259789932 -0.000000000082 -699.572259789949 -0.000000000017 -699.572259789927 0.000000000023 -699.572259790 16 6.957179307409e+02 -3.810817238649e+03 1.322345663912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 402653184 MDV= 96115776 LenX= 96115776 LenY= 96066051 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925148. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.63D+02 8.90D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.53D+01 2.32D+00. 129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.99D-01 4.21D-02. 127 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.04D-05 9.15D-04. 55 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.64D-09 5.26D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.70D-13 3.51D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.24D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.758 -3.565 161.043 23.724 0.875 133.094 321.528 -8.750 324.966 52.417 -1.398 223.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2298.700S 2017-05-14T09:12:54.000+02:00 -18.78454 -9.95699 -9.90937 -9.90747 -9.90714 -9.89919 -9.89716 -9.89289 -9.89127 -9.89102 -9.88894 -9.88697 -9.88647 -9.88643 -9.88525 -9.88436 -9.87802 -0.96149 -0.77246 -0.73589 -0.72154 -0.70263 -0.67971 -0.66455 -0.65146 -0.61988 -0.59069 -0.55813 -0.54134 -0.53439 -0.52388 -0.51295 -0.50833 -0.46301 -0.43687 -0.42748 -0.41873 -0.40960 -0.38743 -0.38380 -0.38158 -0.37488 -0.36836 -0.36161 -0.35849 -0.35314 -0.34118 -0.33807 -0.32844 -0.32573 -0.31678 -0.31468 -0.30574 -0.30217 -0.29533 -0.28749 -0.28538 -0.28291 -0.27718 -0.27613 -0.27328 -0.27111 -0.25837 -0.20778 -0.18687 -0.02937 -0.01726 0.02875 0.08147 0.08729 0.09142 0.09614 0.10036 0.10553 0.10602 0.11450 0.12421 0.12552 0.13377 0.13854 0.14657 0.14839 0.15259 0.15438 0.16168 0.16470 0.16643 0.17163 0.17338 0.17795 0.17951 0.18440 0.18498 0.18796 0.19216 0.19505 0.19757 0.20087 0.21354 0.21870 0.22369 0.22924 0.23181 0.24005 0.24179 0.25030 0.25562 0.26327 0.27535 0.28019 0.28357 0.28856 0.29485 0.30458 0.30647 0.30856 0.31634 0.32391 0.32893 0.33691 0.34046 0.34446 0.35554 0.36112 0.37091 0.37482 0.37805 0.38587 0.39551 0.40115 0.40781 0.40829 0.41471 0.42049 0.43048 0.44245 0.44493 0.45464 0.45559 0.45982 0.47041 0.48789 0.49737 0.50249 0.51538 0.52216 0.53337 0.54345 0.54782 0.56345 0.57301 0.59268 0.60941 0.63921 0.68108 0.70596 0.72034 0.73268 0.74748 0.76443 0.80154 0.80423 0.84196 0.87707 0.89762 0.91277 0.91632 0.93566 0.94981 0.96617 0.97068 0.97392 0.98955 0.99891 1.00581 1.00873 1.01773 1.02214 1.04185 1.04781 1.06813 1.08405 1.08534 1.08862 1.10778 1.12174 1.12373 1.14225 1.15659 1.16076 1.17068 1.17861 1.18925 1.19165 1.19806 1.22752 1.26064 1.29456 1.31250 1.34087 1.38861 1.43106 1.46405 1.54720 1.73235 22.33768 22.49462 22.53950 22.55594 22.58893 22.59422 22.61815 22.63406 22.65129 22.66657 22.67673 22.68369 22.68960 22.69229 22.71082 22.79840 41.53120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426565 -0.386368 -0.381287 -0.362927 -0.372601 -0.396041 -0.353342 -0.619145 -0.356618 0.384874 -0.696266 0.096611 -0.406090 -0.499385 0.478093 -0.451376 -0.809580 0.194796 0.197007 0.192695 0.191760 0.188656 0.197203 0.190445 0.190240 0.222932 0.211685 0.187644 0.187885 0.234965 0.201038 0.195100 0.195187 0.215553 0.209626 0.209667 0.229312 0.249428 0.227307 0.227435 0.232175 0.221754 0.356516 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 O C C C C C C C C C C C C C C C C -0.070049 0.005436 0.003168 0.022932 0.008085 0.038577 0.022186 -0.183142 0.033669 0.384874 -0.061420 0.096611 -0.176778 -0.249957 0.478093 -0.224069 -0.128216 0.00000 -5.42360413e-01 -4.54003230e-01 -1.17370110e-01 2.42758333e+02 -3.56470199e+00 1.61042964e+02 2.37244317e+01 8.74663390e-01 1.33094392e+02 -28.5418 -15.2210 -4.8582 -0.0008 0.0004 0.0009 2.2337 18.2210 22.7847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.1477 17.4770 22.4156 27.9304 45.0160 62.0693 76.2265 89.5204 120.5611 127.0042 134.5516 148.6082 152.4024 207.9239 216.0992 222.2283 277.1531 282.5480 304.6727 312.7464 339.1900 378.3703 440.2305 448.6553 471.9867 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