Gaussian 09 GINC-KIMIK2021 CBGUSER 000246063 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,13,6,7,12,14,11,9,4,5,15,10,8,3,1,2/E:(1,2)(4,5)(10,11)(16,17)/CRV:7.3,9.3,12.3,13.3/rA:43OOCCCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s9;s10;s11;s10;s12;s14;s15;s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19520.inp" -scrdir="/scratch/" chk=000246063.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246063 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 16 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 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 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 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 4 8 5 8 4 5 6 7 18 19 20 21 22 23 24 25 26 27 9 28 10 29 11 13 12 30 31 14 32 33 34 35 36 15 37 16 17 38 39 40 41 42 43 1.4413 1.442 1.4408 1.44 1.5498 1.5498 1.5316 1.5335 1.104 1.1022 1.1023 1.1041 1.0934 1.0934 1.1032 1.0963 1.0946 1.0962 1.4931 1.1083 1.3416 1.0926 1.5069 1.496 1.5384 1.1096 1.1092 1.4981 1.111 1.1108 1.0962 1.0978 1.1042 1.3417 1.0901 1.5001 1.4976 1.0972 1.0985 1.0979 1.0974 1.0983 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 2 2 9 8 8 10 9 9 11 10 10 10 12 12 30 11 11 11 14 14 32 10 10 10 34 34 35 12 12 15 14 14 16 15 15 15 38 38 39 15 15 15 41 41 42 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 5 6 7 6 7 7 3 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 9 28 9 28 28 10 29 29 11 13 13 12 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 113.973 114.0457 107.378 109.689 109.5618 109.7183 109.5423 110.882 110.6677 102.1591 109.0332 112.422 112.2878 109.775 110.6232 109.0163 102.1578 112.3455 112.487 109.7061 112.115 112.1185 109.465 107.906 107.5228 107.5048 111.2233 112.3968 111.246 107.4515 106.7717 107.477 108.9219 107.4895 109.3796 105.5315 109.5098 115.7843 124.3575 113.2411 122.3961 120.9044 122.6666 116.4284 111.1782 109.9825 110.9094 109.8308 109.7574 105.0049 111.2057 109.6978 109.7066 111.2254 109.1812 105.6684 112.8319 111.0994 110.797 107.4764 107.0629 107.3118 125.2439 114.1384 120.6158 121.2594 124.1266 114.6134 112.7844 110.8993 111.327 107.1092 107.1161 107.3272 111.5666 110.8715 112.2164 107.427 107.2604 107.2504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 28 28 8 8 29 29 9 9 9 13 13 13 9 9 9 11 11 11 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 37 37 14 14 14 17 17 17 14 14 14 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 5 5 5 8 8 8 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 18 19 2 9 28 3 20 21 1 9 28 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 29 10 29 10 29 11 13 11 13 12 30 31 12 30 31 34 35 36 34 35 36 14 32 33 14 32 33 14 32 33 15 37 15 37 15 37 16 17 16 17 38 39 40 38 39 40 41 42 43 41 42 43 -57.7517 -177.6388 66.2295 58.3682 172.2469 -61.2905 57.8533 -66.1592 177.7948 -58.4463 -173.5977 61.1317 52.5373 166.064 -69.5565 -66.6374 46.8893 171.2688 171.4303 -75.0431 49.3365 -52.5388 69.5416 -166.0749 66.6171 -171.3025 -46.919 -171.4443 -49.3639 75.0196 177.838 -60.6018 58.6079 60.1127 -178.3271 -59.1174 -61.0221 60.5381 179.7478 -179.3633 -58.8323 61.7476 -61.8167 58.7144 179.2942 59.4218 179.9528 -59.4673 63.5616 -115.6167 179.6945 0.5161 -59.0264 121.7952 179.5932 -0.1238 -1.3009 178.9821 -105.8498 132.2796 16.5687 73.8841 -47.9865 -163.6973 -161.8341 77.3881 -41.8038 18.4371 -102.3407 138.4674 -179.0042 -55.543 60.1108 -57.0455 66.4157 -177.9304 57.9135 -178.6253 -62.9714 129.319 -51.1895 6.7347 -173.7737 -109.4878 70.0037 179.378 -0.319 -0.0828 -179.7798 -6.6804 113.4491 -127.1233 173.0437 -66.8268 52.6008 -131.6616 108.645 -11.2594 48.6233 -71.0701 169.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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= 9947 LenP2D= 31293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.59D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00126 0.00241 0.00276 0.00325 0.00352 0.00590 0.00723 0.00805 0.00816 0.01138 0.01375 0.01489 0.01648 0.01763 0.02087 0.02869 0.02949 0.03742 0.04010 0.04169 0.04335 0.04442 0.04954 0.05409 0.05455 0.05510 0.05517 0.05544 0.05576 0.05597 0.05842 0.06675 0.06793 0.06962 0.07082 0.07215 0.07278 0.07367 0.07475 0.07761 0.09187 0.09232 0.09446 0.10068 0.11605 0.11683 0.12189 0.12804 0.12911 0.12985 0.15054 0.15309 0.15591 0.15967 0.15985 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16019 0.16025 0.16048 0.16074 0.16100 0.16362 0.19781 0.21142 0.21764 0.21879 0.22244 0.23244 0.24572 0.25006 0.25079 0.26565 0.27102 0.27422 0.28521 0.29139 0.29293 0.31691 0.32104 0.32504 0.32524 0.32591 0.32645 0.32685 0.32831 0.32944 0.33001 0.33236 0.33249 0.33319 0.33354 0.33434 0.33485 0.33620 0.33845 0.33882 0.33919 0.33972 0.34011 0.34070 0.34083 0.34103 0.34208 0.34320 0.34398 0.34434 0.34563 0.34593 0.34907 0.36641 0.37187 0.37486 0.40436 0.57030 0.60394 RFO step: Lambda=-1.05132252D-08. 1 2 3 0.00161304 0.00000135 0.00000000 0.00000072 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A80 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 2.79456 2.79390 2.78941 2.76397 2.93595 2.93666 2.92246 2.92156 2.08462 2.10793 2.10623 2.08402 2.09072 2.09059 2.08358 2.09028 2.09242 2.09037 2.83919 2.11591 2.57287 2.07267 2.87785 2.87194 2.95386 2.09703 2.09168 2.86251 2.08732 2.09691 2.09214 2.09361 2.08093 2.57970 2.08290 2.87520 2.87080 2.08608 2.09496 2.09496 2.09444 2.09468 2.08260 1.91583 1.92861 1.86072 1.92666 1.90734 1.92528 1.90678 1.93545 1.95040 1.83697 1.90938 1.94635 1.91453 1.90436 1.95037 1.90690 1.83831 1.91652 1.94447 1.90535 1.93239 1.93306 1.92893 1.88413 1.89256 1.89137 1.93417 1.95054 1.93249 1.88395 1.87687 1.88317 1.93639 1.91617 1.86825 1.86967 1.88755 1.98646 2.18877 1.99040 2.10395 2.10240 2.15018 2.03057 1.98463 1.91403 1.91663 1.88201 1.89792 1.86454 1.95274 1.91347 1.88288 1.93897 1.91050 1.86223 1.92318 1.94163 1.95750 1.86355 1.87737 1.89706 2.23881 1.99769 2.04655 2.10762 2.17806 1.99750 1.95180 1.93862 1.93791 1.88659 1.88604 1.85933 1.92899 1.93044 1.97603 1.85878 1.88257 1.88237 -1.03036 3.13741 1.09334 1.06019 3.12345 -0.99560 1.02379 -1.10070 3.13775 -1.05901 3.13294 0.98499 0.95988 3.01061 -1.16085 -1.13142 0.91930 3.03104 3.01869 -1.21377 0.89796 -0.95097 1.16797 -3.00213 1.14122 -3.02302 -0.90994 -3.01015 -0.89121 1.22187 3.11487 -1.07881 1.01751 1.06296 -3.13072 -1.03441 -1.05186 1.03764 3.13396 -3.11130 -1.00924 1.09068 -1.08159 1.02047 3.12039 1.04410 -3.13703 -1.03711 1.26914 -1.86007 -2.90990 0.24408 -0.82442 2.32956 -3.13928 -0.00743 -0.01082 3.12103 -2.08111 2.09362 0.04979 1.06958 -1.03887 -3.08271 -2.32258 1.89725 -0.23172 0.80964 -1.25372 2.90051 3.06328 -1.06063 0.96091 -1.09360 1.06568 3.08722 0.92206 3.08133 -1.18031 2.01210 -1.11178 -0.13277 3.02653 -2.18489 0.97441 -3.13360 0.01184 -0.01014 3.13530 0.00348 2.11285 -2.10469 -3.14158 -1.03221 1.03343 -2.13833 2.09071 -0.02421 1.00690 -1.04725 3.12101 -0.00003 -0.00001 -0.00002 0.00001 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 0.00001 -0.00001 0.00000 0.00002 -0.00001 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 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00008 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00026 0.00026 0.00024 0.00024 0.00025 0.00024 0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00054 0.00054 0.00051 0.00051 0.00052 0.00049 -0.00019 -0.00020 -0.00021 -0.00018 -0.00019 -0.00020 -0.00022 -0.00023 -0.00024 -0.00093 -0.00091 -0.00094 -0.00091 -0.00094 -0.00092 -0.00006 0.00001 -0.00008 -0.00001 -0.00012 -0.00015 -0.00014 -0.00018 -0.00021 -0.00020 -0.00015 -0.00017 -0.00016 -0.00009 -0.00010 -0.00009 -0.00010 0.00002 -0.00006 -0.00006 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00009 -0.00006 -0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00007 -0.00003 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00007 -0.00004 0.00007 -0.00007 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00006 0.00005 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00012 -0.00016 -0.00008 0.00008 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00006 0.00009 0.00008 0.00000 -0.00001 -0.00003 0.00007 0.00013 0.00003 0.00009 0.00015 0.00005 0.00007 0.00013 0.00003 -0.00006 -0.00006 -0.00009 -0.00011 -0.00010 -0.00013 -0.00006 -0.00006 -0.00009 -0.00022 -0.00025 -0.00023 -0.00015 -0.00018 -0.00016 -0.00020 -0.00023 -0.00021 -0.00004 -0.00003 -0.00003 -0.00010 -0.00009 -0.00009 -0.00005 -0.00004 -0.00004 0.00020 0.00025 0.00021 0.00026 0.00026 0.00031 0.00022 0.00007 0.00017 0.00002 -0.00082 -0.00081 -0.00076 -0.00068 -0.00068 -0.00063 -0.00021 -0.00019 -0.00001 -0.00035 -0.00033 -0.00015 -0.00027 -0.00030 -0.00024 -0.00032 -0.00034 -0.00028 -0.00029 -0.00032 -0.00026 -0.00182 -0.00170 -0.00185 -0.00174 -0.00180 -0.00168 -0.00003 0.00012 -0.00015 0.00000 0.00006 0.00007 0.00005 -0.00008 -0.00007 -0.00009 -0.00139 -0.00136 -0.00139 -0.00124 -0.00122 -0.00124 2.79445 2.79392 2.78935 2.76391 2.93601 2.93668 2.92245 2.92155 2.08462 2.10796 2.10625 2.08402 2.09072 2.09060 2.08357 2.09028 2.09242 2.09038 2.83919 2.11593 2.57283 2.07268 2.87794 2.87188 2.95380 2.09703 2.09167 2.86255 2.08732 2.09689 2.09213 2.09364 2.08094 2.57969 2.08290 2.87521 2.87083 2.08607 2.09495 2.09497 2.09443 2.09469 2.08260 1.91583 1.92862 1.86065 1.92665 1.90736 1.92530 1.90680 1.93547 1.95041 1.83703 1.90944 1.94633 1.91447 1.90433 1.95036 1.90693 1.83834 1.91649 1.94448 1.90534 1.93238 1.93304 1.92894 1.88412 1.89257 1.89139 1.93416 1.95054 1.93249 1.88396 1.87687 1.88317 1.93640 1.91617 1.86821 1.86968 1.88758 1.98646 2.18879 1.99037 2.10395 2.10236 2.15025 2.03054 1.98470 1.91395 1.91659 1.88201 1.89794 1.86455 1.95273 1.91353 1.88292 1.93892 1.91045 1.86223 1.92320 1.94161 1.95756 1.86352 1.87750 1.89690 2.23873 1.99778 2.04655 2.10765 2.17802 1.99751 1.95178 1.93858 1.93791 1.88663 1.88605 1.85933 1.92894 1.93045 1.97602 1.85878 1.88260 1.88239 -1.03039 3.13737 1.09328 1.06016 3.12344 -0.99563 1.02386 -1.10061 3.13783 -1.05901 3.13293 0.98496 0.95995 3.01074 -1.16081 -1.13133 0.91945 3.03109 3.01876 -1.21364 0.89799 -0.95104 1.16791 -3.00223 1.14111 -3.02312 -0.91008 -3.01021 -0.89127 1.22178 3.11465 -1.07906 1.01727 1.06281 -3.13090 -1.03457 -1.05206 1.03742 3.13375 -3.11134 -1.00927 1.09064 -1.08169 1.02038 3.12030 1.04405 -3.13706 -1.03715 1.26934 -1.85982 -2.90968 0.24434 -0.82416 2.32987 -3.13906 -0.00736 -0.01066 3.12105 -2.08193 2.09281 0.04903 1.06890 -1.03955 -3.08333 -2.32279 1.89706 -0.23172 0.80929 -1.25405 2.90036 3.06300 -1.06093 0.96067 -1.09392 1.06533 3.08693 0.92176 3.08101 -1.18057 2.01029 -1.11348 -0.13462 3.02480 -2.18668 0.97274 -3.13363 0.01196 -0.01029 3.13530 0.00354 2.11293 -2.10464 3.14152 -1.03228 1.03334 -2.13971 2.08935 -0.02560 1.00566 -1.04847 3.11977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.009125 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.368545e-08 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 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 4 8 5 8 4 5 6 7 18 19 20 21 22 23 24 25 26 27 9 28 10 29 11 13 12 30 31 14 32 33 34 35 36 15 37 16 17 38 39 40 41 42 43 1.4788 1.4785 1.4761 1.4626 1.5536 1.554 1.5465 1.546 1.1031 1.1155 1.1146 1.1028 1.1064 1.1063 1.1026 1.1061 1.1073 1.1062 1.5024 1.1197 1.3615 1.0968 1.5229 1.5198 1.5631 1.1097 1.1069 1.5148 1.1046 1.1096 1.1071 1.1079 1.1012 1.3651 1.1022 1.5215 1.5192 1.1039 1.1086 1.1086 1.1083 1.1085 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 4 5 4 4 4 5 5 6 1 1 1 3 3 18 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 2 2 9 8 8 10 9 9 11 10 10 10 12 12 30 11 11 11 14 14 32 10 10 10 34 34 35 12 12 15 14 14 16 15 15 15 38 38 39 15 15 15 41 41 42 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 5 6 7 6 7 7 3 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 9 28 9 28 28 10 29 29 11 13 13 12 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 109.7691 110.5011 106.6112 110.3894 109.2824 110.3105 109.2504 110.8934 111.7497 105.2505 109.3994 111.5178 109.6947 109.1119 111.748 109.2575 105.3276 109.8085 111.4099 109.1685 110.718 110.756 110.5196 107.9528 108.4358 108.3677 110.8199 111.7576 110.7235 107.9422 107.5367 107.8975 110.9473 109.7882 107.043 107.1243 108.1486 113.8156 125.4074 114.0413 120.5475 120.4584 123.1961 116.3433 113.7109 109.6657 109.8146 107.8313 108.7428 106.8304 111.8837 109.6339 107.8808 111.0947 109.4634 106.6977 110.1902 111.247 112.1566 106.7734 107.5655 108.6936 128.2745 114.4594 117.2588 120.7575 124.7936 114.4485 111.8301 111.0746 111.034 108.0938 108.0619 106.5316 110.5227 110.6062 113.218 106.5005 107.8633 107.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 28 28 8 8 29 29 9 9 9 13 13 13 9 9 9 11 11 11 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 37 37 14 14 14 17 17 17 14 14 14 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 5 5 5 8 8 8 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 18 19 2 9 28 3 20 21 1 9 28 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 29 10 29 10 29 11 13 11 13 12 30 31 12 30 31 34 35 36 34 35 36 14 32 33 14 32 33 14 32 33 15 37 15 37 15 37 16 17 16 17 38 39 40 38 39 40 41 42 43 41 42 -59.0355 179.7604 62.644 60.7442 178.9603 -57.0434 58.6591 -63.0656 179.7799 -60.6769 179.5041 56.4357 54.9973 172.495 -66.5117 -64.8255 52.6722 173.6655 172.9584 -69.5439 51.4494 -54.4868 66.9197 -172.0096 65.387 -173.2065 -52.1359 -172.469 -51.0625 70.0082 178.4692 -61.811 58.2988 60.9031 -179.377 -59.2672 -60.2672 59.4526 179.5625 -178.2645 -57.8253 62.4912 -61.9705 58.4687 178.7853 59.8224 -179.7383 -59.4218 72.7164 -106.574 -166.7249 13.9848 -47.2357 133.4739 -179.8676 -0.4258 -0.6202 178.8217 -119.239 119.9557 2.8528 61.2821 -59.5231 -176.626 -133.0739 108.7042 -13.2763 46.3892 -71.8327 166.1868 175.5128 -60.7699 55.0559 -62.6586 61.0588 176.8846 52.8299 176.5472 -67.627 115.285 -63.7005 -7.607 173.4076 -125.1848 55.8298 -179.542 0.6784 -0.581 179.6395 0.1994 121.0576 -120.5897 180.0005 -59.1413 59.2114 -122.5172 119.7887 -1.3873 57.6909 -60.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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2.780046 2.786555 1.102583 3.508185 3.212416 3.963365 5.116573 6.145190 7.505822 5.810394 8.568506 9.751319 10.819994 10.315410 3.046272 3.826968 3.832871 3.049144 1.792001 1.791176 0.000000 4.687622 4.197886 2.197580 3.501992 2.793883 2.803254 1.106129 4.923431 6.323373 7.455705 8.813386 9.835754 7.680369 11.142692 12.363730 13.599145 12.760449 3.877849 3.726990 3.036943 2.694405 2.607303 3.154183 3.816659 0.000000 4.119026 4.116308 2.210274 2.774976 2.779752 3.522307 1.107260 4.375361 5.876154 6.793441 8.266086 9.151080 6.697646 10.566045 11.708311 13.050226 11.920867 3.240172 2.475091 2.479668 3.251959 3.827302 3.820842 4.372301 1.790013 0.000000 4.200712 4.684285 2.196392 2.797209 3.501362 2.798580 1.106179 4.926781 6.338641 7.277819 8.692097 9.800656 7.251846 11.149132 12.267295 13.561791 12.497859 2.694732 3.047226 3.728103 3.876225 3.157979 2.595554 3.809050 1.784523 1.789546 0.000000 2.099990 2.100769 3.221524 2.604464 2.615014 4.298198 4.285392 1.119692 2.206718 2.874600 4.336231 5.058991 2.952526 6.498454 7.631491 8.991803 7.890293 3.595146 2.378396 2.397922 3.608090 5.007814 5.012053 4.105646 5.001113 4.106577 5.000671 0.000000 3.120125 2.429819 4.591351 4.372270 3.895676 4.709067 6.077871 2.191574 1.096811 2.138841 2.716027 3.865430 3.532678 4.855227 6.138480 7.199116 6.895116 5.118226 4.846054 4.406658 4.388244 5.241953 5.516474 3.869833 6.530629 6.365683 6.743588 3.038295 0.000000 4.858657 5.583146 7.202535 6.310422 6.899845 7.359055 8.638291 4.562774 3.222435 2.165196 1.109699 2.176480 2.848134 2.795777 3.555737 4.732375 3.970250 6.694444 6.605492 7.199345 7.638911 8.159646 7.821890 6.480114 9.359040 8.798636 9.057350 5.021719 3.474401 0.000000 4.792268 4.713291 6.758250 6.223247 6.160793 6.841816 8.245832 4.093854 2.592221 2.164981 1.106867 2.186401 3.519732 2.731524 3.945504 4.928152 4.850813 6.810069 6.593377 6.537121 6.704668 7.454131 7.503608 5.914586 8.793328 8.462519 8.825512 4.682395 2.329375 1.779850 0.000000 5.900948 6.287978 8.088748 7.160666 7.495758 8.659536 9.352526 5.214609 4.075131 2.845205 2.196281 1.104562 2.850731 2.172321 2.761741 4.271416 2.763511 7.742181 7.075281 7.434483 8.275502 9.427968 9.250991 7.956022 10.087449 9.223933 9.914647 5.160588 4.557778 2.511171 3.098650 0.000000 5.773072 5.456233 7.617842 7.002483 6.740104 8.163043 8.906705 4.727033 3.529351 2.775586 2.177091 1.109637 3.438221 2.155452 3.314923 4.570678 3.965221 7.766866 6.971277 6.702090 7.347212 8.765634 8.923878 7.450478 9.483333 8.810702 9.621343 4.731412 3.713404 3.081054 2.544886 1.776421 0.000000 3.919619 5.353426 6.353609 5.085459 6.291325 6.918365 7.535635 3.942712 3.317066 2.167214 2.762292 3.368774 1.107115 4.595137 5.184829 6.619536 4.924797 5.378378 5.048424 6.313946 7.271211 7.884141 7.243352 6.338601 8.446327 7.468911 7.845875 3.954419 4.217761 2.578933 3.776509 2.902257 3.944310 0.000000 4.220384 5.003542 6.314116 5.218732 5.893936 7.160332 7.391696 3.695972 3.198433 2.181155 2.965564 2.972229 1.107889 4.429003 5.165352 6.672910 4.969508 5.803276 4.915763 5.662259 6.839547 8.013816 7.680760 6.690526 8.230155 7.130770 7.900900 3.311281 4.143040 3.372744 3.947485 2.423123 3.074994 1.777937 0.000000 2.659498 4.098684 4.852582 3.580253 4.782898 5.680717 5.914396 2.644831 2.694704 2.187372 3.524536 4.219719 1.101179 5.661465 6.498280 7.954812 6.392532 4.047447 3.362460 4.674504 5.826445 6.628898 6.069319 5.306025 6.837903 5.749297 6.292602 2.383222 3.783292 3.779491 4.331562 3.924595 4.369427 1.781617 1.795004 0.000000 7.284306 6.986959 9.213999 8.678926 8.424553 9.391503 10.651055 6.425747 4.968455 4.280245 2.888364 2.211799 5.228867 1.102225 2.111102 2.668268 3.528641 9.317506 8.893527 8.639978 8.895469 9.934577 10.103149 8.480610 11.164641 10.751861 11.304783 6.765840 4.719508 3.256945 2.622936 3.119867 2.530186 5.342813 5.170015 6.249976 0.000000 9.422430 9.272971 11.452292 10.852975 10.719975 11.549302 12.908979 8.676157 7.200037 6.397182 4.915515 4.146350 7.157712 2.634297 2.186931 1.103906 3.514868 11.409761 11.080294 10.949628 11.183019 12.102611 12.200307 10.589914 13.440437 13.024559 13.517981 9.017465 6.947437 4.898037 4.725516 4.702475 4.613528 7.029340 7.043491 8.233148 2.315369 0.000000 9.766591 10.044574 12.008768 11.212318 11.462336 12.110622 13.457844 9.237332 7.784689 6.773885 5.308740 4.622945 7.257552 3.248633 2.181050 1.108603 2.830512 11.635375 11.422612 11.683876 12.048936 12.783629 12.636379 11.152864 14.099718 13.562852 13.956393 9.557074 7.709420 4.942423 5.385336 4.848878 5.382405 6.864989 7.177087 8.341997 3.447491 1.791024 0.000000 10.252857 10.263611 12.383427 11.642774 11.654075 12.649860 13.775434 9.511388 8.103570 7.111059 5.730947 4.623900 7.547911 3.245565 2.180540 1.108606 2.830417 12.195228 11.724980 11.742181 12.210202 13.275815 13.281618 11.750935 14.381863 13.769742 14.377467 9.675635 8.052177 5.667543 5.845852 4.803685 5.092004 7.341350 7.224135 8.647785 3.447918 1.790664 1.776914 0.000000 8.763721 9.495104 11.163966 10.110952 10.770694 11.495713 12.493167 8.395340 7.129660 5.858129 4.719075 3.945793 5.790983 3.286864 2.171820 2.810250 1.108328 10.455997 10.145518 10.836144 11.546715 12.321147 11.925494 10.664043 13.281825 12.459382 12.907426 8.507754 7.429776 4.206029 5.322718 3.551654 4.867396 5.204865 5.583512 6.830667 4.170576 3.824744 2.630917 3.168674 0.000000 9.274076 9.699139 11.536659 10.556360 10.945532 12.035224 12.804013 8.667454 7.450403 6.218529 5.167885 3.925148 6.121557 3.273466 2.172974 2.829205 1.108456 11.046144 10.453472 10.868723 11.686840 12.804275 12.579922 11.262316 13.550766 12.652622 13.330968 8.610419 7.761455 5.019104 5.770120 3.463597 4.521611 5.791061 5.613053 7.170572 4.164541 3.838670 3.197434 2.651648 1.776212 0.000000 7.603904 8.256667 9.927350 8.870134 9.454761 10.444974 11.179543 7.114778 5.968377 4.661312 3.789587 2.770785 4.412927 2.734860 2.200558 3.524606 1.102066 9.312943 8.774029 9.395070 10.266605 11.270317 10.935883 9.708139 11.974199 11.042271 11.652510 7.063693 6.421461 3.571570 4.607101 2.036111 3.564370 4.012959 3.992568 5.450014 3.825501 4.370033 3.842511 3.851852 1.786700 1.786675 0.000000 1.6249132 0.1250418 0.1215787 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= 212 212 212 212 212 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 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= 9809 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.56D-03 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= 210 210 211 211 211 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.162102419961 -736.303888418461 -0.141785998501 -736.577500668533 -0.273612250072 -736.580288693942 -0.002788025409 -736.585724067310 -0.005435373368 -736.586044858605 -0.000320791296 -736.586068467511 -0.000023608905 -736.586071855040 -0.000003387529 -736.586231579555 -0.000159724515 -736.586231915653 -0.000000336098 -736.586231854607 0.000000061046 -736.586232046085 -0.000000191477 -736.586232048975 -0.000000002890 -736.586232049123 -0.000000000148 -736.586232049152 -0.000000000028 -736.586232049165 -0.000000000014 -736.586232049 16 7.335735330681e+02 -4.153775469854e+03 1.464218389115e+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. -3.63046777e-01 5.79757489e-01 4.24167903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 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 0.015514927 0.009088347 -0.016980097 0.015417090 -0.018597599 0.003442166 -0.007635830 0.003949799 0.004773142 -0.005117247 0.000621865 -0.004806018 -0.004575423 -0.004641891 -0.002133369 0.010694129 -0.003650854 -0.003906622 -0.001931858 -0.000422904 -0.000805481 -0.001940314 -0.007517058 -0.005486766 -0.006122148 -0.009318237 0.008740232 0.009699552 -0.000928061 -0.009604689 -0.004085406 -0.005756999 -0.007640714 0.000273958 0.003658677 0.006007035 -0.007009745 0.013624639 -0.001023254 -0.014388705 -0.001469067 0.003982277 0.014056605 0.000596730 -0.002462915 0.004744077 -0.005709123 -0.003552943 -0.005326177 0.008213225 0.003005770 -0.007310833 0.001242815 0.002885890 -0.004775341 0.003824111 0.007140764 -0.004392051 0.005521564 0.005570500 -0.007165451 0.003412291 0.001413575 -0.005282288 -0.005929481 0.002675828 -0.004108224 0.005556370 -0.004728452 0.000253926 -0.000503208 -0.000856642 -0.003213682 -0.005838099 0.001165628 0.001484689 0.004303968 0.006891061 -0.002193507 0.003970998 -0.005112079 0.000283838 0.004807485 0.005913924 0.001712944 -0.001832787 -0.000749265 0.001691789 0.001852847 0.002043105 -0.000465392 -0.000274025 0.003047057 -0.001675541 -0.004235881 -0.001434808 -0.003328598 -0.000187123 -0.001574188 0.005719219 0.000395283 -0.002099802 0.001102828 0.003612019 0.006450632 0.000056123 -0.000753467 0.001610276 0.002918971 -0.006591096 -0.003159085 -0.002472788 -0.004335689 -0.001264711 0.004018523 0.004011385 -0.004125169 0.005285324 0.001175592 0.004076260 0.004898872 0.002700721 -0.003529021 0.004167104 0.000310616 0.005133550 0.000522059 0.002041303 0.001067419 0.018597599 0.005648364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.599977981467 -736.599995908177 -0.000017926710 -736.599995919948 -0.000000011770 -736.599995936012 -0.000000016064 -736.599995942844 -0.000000006833 -736.599995943260 -0.000000000416 -736.599995943313 -0.000000000052 -736.599995943265 0.000000000048 -736.599995943 8 7.327069656478e+02 -4.111652396251e+03 1.443632290408e+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 O V V V V V V V V V V V V V V V V V 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-0.00934 0.05275 -0.05223 -0.02631 -0.00381 0.00244 0.00396 -0.08298 -0.03941 -0.00081 0.04792 -0.03510 0.09435 -0.01225 -0.02649 -0.08171 0.00147 -0.00426 -0.00328 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13247 0.85924 0.95154 0.91728 1.01799 1.22066 1.15261 0.26145 0.38054 0.34378 1.13242 0.85929 0.94758 0.92063 0.99456 1.09423 1.31550 0.22385 0.30968 0.45475 1.17437 0.81408 0.72988 0.44446 0.85288 0.85761 0.86249 -0.01105 0.00151 -0.00689 1.17444 0.81404 0.74285 0.63175 0.73381 0.89785 0.94423 0.06025 0.13800 0.23481 1.17444 0.81403 0.74289 0.62880 0.73068 0.94381 0.90140 0.07531 0.23178 0.13414 1.17425 0.81429 0.72416 0.69964 0.93483 0.90087 0.87107 0.23970 0.18956 0.14702 1.17425 0.81429 0.72248 0.71489 0.87786 0.91593 0.91217 0.16125 0.22485 0.21541 1.17457 0.81396 0.76127 0.54808 0.86491 0.76012 0.85653 0.04348 0.06314 0.12580 1.17437 0.81397 0.74841 0.55054 0.88196 0.92727 0.80514 0.07787 0.19045 0.25862 1.17449 0.81401 0.75798 0.38602 0.90802 0.88223 0.74815 -0.08533 -0.22395 0.14623 1.17430 0.81415 0.72501 0.67892 0.86195 0.92011 0.88037 0.08248 0.24571 0.15998 1.17428 0.81418 0.72469 0.65018 0.86639 0.91884 0.88112 0.09732 0.17786 0.15438 1.17419 0.81429 0.72171 0.74996 0.94067 0.87750 0.91507 0.26801 0.16892 0.22503 1.17444 0.81406 0.74897 0.50189 0.89218 0.90501 0.78688 0.04906 0.18188 0.25084 1.17449 0.81411 0.75642 0.37722 0.90020 0.87148 0.76769 -0.04229 -0.17807 0.18646 1.17423 0.81432 0.72573 0.72396 0.89739 0.90907 0.91209 0.19436 0.21702 0.21648 1.17421 0.81430 0.72363 0.72801 0.92612 0.88072 0.91684 0.24852 0.16262 0.21876 0.51625 0.25419 0.51315 0.30597 0.51334 0.30141 0.51640 0.25459 0.51078 0.28755 0.51075 0.28716 0.50701 0.23241 0.50950 0.27114 0.51032 0.27943 0.50941 0.27136 0.51459 0.29339 0.51153 0.23154 0.51044 0.27162 0.51464 0.26537 0.51733 0.27094 0.51080 0.27364 0.50810 0.26643 0.50856 0.26484 0.51113 0.22965 0.51656 0.26636 0.51164 0.25985 0.50790 0.27701 0.50772 0.27740 0.50775 0.27308 0.50748 0.27278 0.51324 0.26001 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 O 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 -0.237557 -0.252485 0.280672 -0.372021 -0.377272 -0.695383 -0.733374 -0.011853 -0.428603 0.492164 -0.542975 -0.459255 -0.855345 -0.305226 0.372306 -0.784654 -0.793723 0.229562 0.180879 0.185253 0.229011 0.201676 0.202091 0.260579 0.219359 0.210251 0.219227 0.192018 0.256927 0.217941 0.219994 0.211738 0.215559 0.225477 0.226594 0.259220 0.217080 0.228506 0.215096 0.214880 0.219176 0.219740 0.226752 0.00000 -2.97745230e-01 5.94578266e-01 4.94411911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7568 1.5113 1.2567 2.1062 -85.6510 -105.3794 -108.1395 -0.7066 -4.9504 2.1567 14.0723 -5.6561 -8.4162 -0.7066 -4.9504 2.1567 -38.2853 -5.5809 -1.4731 1.4683 11.8369 -1.2051 -8.1564 2.8590 -3.9415 3.1557 -10374.3413 -732.1536 -414.9364 35.8784 -38.3502 -54.3485 -17.5507 0.5157 -19.0612 -1919.5357 -1920.3690 -190.4809 -24.3038 -0.4688 -9.8669 0 -736.5999959 3.964E-9 1.036E-5 10.4623978,-4.2051909,-6.2572068,-0.5253694,-3.6805182,1.6034727 C01 [X(C15H26O2)] -0.2977452 0.5945783 0.4944119 @ -0.000026787 -0.000000480 0.000016297 -0.000018222 -0.000002539 0.000000993 -0.000022312 -0.000003962 -0.000004027 0.000051988 -0.000001441 -0.000017326 0.000027229 -0.000010541 -0.000006712 0.000011304 0.000004169 -0.000003196 0.000000180 -0.000000645 -0.000002223 0.000002814 0.000006725 -0.000019749 0.000010472 0.000003521 0.000003447 -0.000035577 0.000013789 0.000021455 0.000026825 -0.000008969 -0.000017340 -0.000011415 0.000006926 0.000001614 0.000010307 -0.000014316 -0.000035268 -0.000001958 -0.000007065 0.000002257 -0.000007630 -0.000009372 -0.000012593 0.000006050 -0.000009483 -0.000002965 -0.000003397 0.000011375 0.000011525 -0.000004667 0.000004951 0.000006418 -0.000004813 0.000002740 0.000009901 -0.000003653 0.000002609 0.000002922 -0.000002638 0.000002271 -0.000002388 -0.000003259 0.000003433 -0.000003252 -0.000003159 0.000006969 -0.000002012 -0.000001866 0.000005305 -0.000001886 -0.000000244 0.000001602 -0.000001973 0.000001322 0.000000267 0.000001232 0.000000674 0.000003539 -0.000000319 -0.000000739 0.000004505 0.000004457 -0.000000787 0.000000638 -0.000008196 -0.000001813 0.000004868 0.000004818 -0.000002425 0.000003530 0.000002619 0.000007398 -0.000004136 0.000005816 -0.000002059 -0.000005708 -0.000006639 0.000006542 -0.000005409 0.000009399 -0.000007067 0.000002258 0.000012789 -0.000003556 0.000001814 0.000021058 0.000006777 -0.000003814 0.000001871 -0.000002933 0.000000830 -0.000000556 -0.000002541 0.000002709 -0.000000033 0.000000976 0.000000066 -0.000000988 0.000004823 -0.000003543 0.000002516 0.000000703 -0.000005292 0.000004491 -0.000000869 -0.000004696 0.000001743 212.15929999999992 AuxInfo=1/0/N:16,17,13,6,7,12,14,11,9,4,5,15,10,8,3,1,2/E:(1,2)(4,5)(10,11)(16,17)/CRV:7.3,9.3,12.3,13.3/rA:43OOCCCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s9;s10;s11;s10;s12;s14;s15;s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246063 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,13,6,7,12,14,11,9,4,5,15,10,8,3,1,2/E:(1,2)(4,5)(10,11)(16,17)/CRV:7.3,9.3,12.3,13.3/rA:43OOCCCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s9;s10;s11;s10;s12;s14;s15;s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20369.inp" -scrdir="/scratch/" chk=000246063-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246063 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 16 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 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 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| 0.000210 0.000044 0.086394 0.026405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.7131652606 222 512 222 66 66 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,13,6,7,12,14,11,9,4,5,15,10,8,3,1,2/E:(1,2)(4,5)(10,11)(16,17)/CRV:7.3,9.3,12.3,13.3/rA:43OOCCCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s9;s10;s11;s10;s12;s14;s15;s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423087 0.000000 2.510660 2.508719 0.000000 1.478817 2.863967 1.553638 0.000000 2.870384 1.476091 1.554014 2.491821 0.000000 3.043983 3.047059 1.546498 2.545513 2.544603 0.000000 3.849425 3.846215 1.546024 2.527915 2.527720 2.546997 0.000000 1.478468 1.462632 2.911712 2.419043 2.414621 3.626858 4.264959 0.000000 2.438688 2.385520 4.283425 3.749148 3.716103 4.673013 5.716361 1.502437 0.000000 3.169164 3.689655 5.370472 4.532002 4.923280 5.825781 6.739780 2.545852 1.361504 0.000000 4.543487 4.852339 6.725642 5.968166 6.214512 6.990188 8.154796 3.932135 2.504992 1.522892 0.000000 5.749451 5.832348 7.841147 7.079397 7.151734 8.283668 9.186312 4.939426 3.625085 2.583987 1.563113 0.000000 3.347135 4.461126 5.641128 4.486390 5.396784 6.338968 6.818103 3.064453 2.535575 1.519766 2.585140 3.164713 0.000000 7.052546 7.040967 9.138907 8.438416 8.430201 9.433830 10.538098 6.273158 4.858590 3.916108 2.550081 1.514775 4.586363 0.000000 8.120840 8.319322 10.321079 9.510286 9.686891 10.621730 11.706823 7.454535 6.065407 4.989911 3.638876 2.592270 5.397353 1.365117 0.000000 9.409047 9.484339 11.564362 10.830959 10.899169 11.748658 12.992074 8.733738 7.288664 6.318545 4.871762 3.965969 6.857571 2.510553 1.521491 0.000000 8.381537 8.904737 10.696758 9.707371 10.177900 11.117657 12.006094 7.852216 6.593275 5.344471 4.230817 3.170851 5.322315 2.556980 1.519161 2.556569 0.000000 2.064464 3.847838 2.210873 1.103133 3.474645 2.754210 2.868951 3.343443 4.500689 5.146179 6.520996 7.716393 4.981905 9.037719 10.035760 11.346835 10.156685 0.000000 2.127671 3.281200 2.196851 1.115469 2.776490 3.510456 2.697471 2.686457 4.072091 4.694308 6.203775 7.121782 4.372956 8.562418 9.598614 10.988561 9.682308 1.807468 0.000000 3.296755 2.122812 2.197984 2.781514 1.114569 3.509565 2.695696 2.688598 4.046140 5.094641 6.456722 7.202654 5.345205 8.559583 9.786699 11.064092 10.179546 3.821476 2.600349 0.000000 3.848960 2.062924 2.209607 3.472986 1.102816 2.747113 2.870973 3.334676 4.448079 5.736553 6.907086 7.828782 6.365600 9.020310 10.322939 11.456064 10.929069 4.354593 3.817818 1.807112 0.000000 4.033971 3.455795 2.196879 3.514384 2.804478 1.106361 2.805503 4.364142 5.369952 6.616042 7.716770 8.972479 7.244408 10.073526 11.311299 12.382180 11.903295 3.793285 4.364174 3.789078 2.552940 0.000000 3.462605 4.041204 2.197310 2.813764 3.514204 1.106293 2.799500 4.375320 5.397578 6.423718 7.588121 8.943387 6.794557 10.091054 11.215912 12.352055 11.630171 2.570165 3.798755 4.364407 3.784080 1.789539 0.000000 2.697497 2.709982 2.191517 2.780045 2.786555 1.102583 3.508185 3.212416 3.963365 5.116574 6.145190 7.505822 5.810395 8.568506 9.751320 10.819994 10.315410 3.046272 3.826968 3.832871 3.049143 1.792000 1.791175 0.000000 4.687623 4.197886 2.197581 3.501992 2.793883 2.803253 1.106129 4.923432 6.323373 7.455705 8.813387 9.835754 7.680370 11.142692 12.363731 13.599145 12.760449 3.877850 3.726990 3.036943 2.694405 2.607302 3.154182 3.816659 0.000000 4.119027 4.116309 2.210274 2.774976 2.779752 3.522307 1.107260 4.375361 5.876154 6.793441 8.266086 9.151080 6.697646 10.566045 11.708312 13.050226 11.920867 3.240172 2.475091 2.479667 3.251958 3.827302 3.820842 4.372300 1.790013 0.000000 4.200712 4.684285 2.196392 2.797209 3.501362 2.798580 1.106178 4.926781 6.338641 7.277819 8.692097 9.800656 7.251846 11.149132 12.267296 13.561791 12.497859 2.694732 3.047225 3.728102 3.876224 3.157978 2.595554 3.809049 1.784522 1.789545 0.000000 2.099989 2.100769 3.221523 2.604464 2.615013 4.298197 4.285391 1.119692 2.206718 2.874601 4.336231 5.058991 2.952527 6.498454 7.631492 8.991803 7.890293 3.595145 2.378396 2.397922 3.608090 5.007813 5.012052 4.105646 5.001113 4.106577 5.000671 0.000000 3.120124 2.429819 4.591351 4.372270 3.895676 4.709067 6.077871 2.191573 1.096810 2.138841 2.716027 3.865430 3.532678 4.855227 6.138481 7.199115 6.895116 5.118225 4.846054 4.406658 4.388244 5.241953 5.516473 3.869833 6.530629 6.365683 6.743588 3.038294 0.000000 4.858657 5.583147 7.202535 6.310422 6.899845 7.359056 8.638292 4.562774 3.222435 2.165196 1.109698 2.176479 2.848134 2.795775 3.555736 4.732375 3.970249 6.694444 6.605493 7.199346 7.638911 8.159647 7.821890 6.480114 9.359041 8.798637 9.057350 5.021719 3.474401 0.000000 4.792268 4.713292 6.758250 6.223247 6.160793 6.841816 8.245832 4.093854 2.592222 2.164981 1.106868 2.186401 3.519733 2.731523 3.945504 4.928151 4.850812 6.810069 6.593377 6.537122 6.704668 7.454131 7.503608 5.914587 8.793329 8.462519 8.825512 4.682395 2.329375 1.779849 0.000000 5.900947 6.287979 8.088747 7.160667 7.495758 8.659536 9.352527 5.214609 4.075131 2.845205 2.196281 1.104561 2.850731 2.172321 2.761742 4.271416 2.763511 7.742181 7.075281 7.434483 8.275502 9.427968 9.250990 7.956023 10.087450 9.223934 9.914647 5.160588 4.557778 2.511170 3.098650 0.000000 5.773071 5.456233 7.617842 7.002483 6.740104 8.163043 8.906705 4.727032 3.529351 2.775585 2.177091 1.109637 3.438221 2.155452 3.314924 4.570678 3.965220 7.766865 6.971277 6.702090 7.347212 8.765634 8.923877 7.450478 9.483333 8.810702 9.621343 4.731412 3.713404 3.081053 2.544886 1.776420 0.000000 3.919619 5.353427 6.353608 5.085460 6.291325 6.918365 7.535636 3.942712 3.317066 2.167215 2.762292 3.368774 1.107115 4.595136 5.184830 6.619536 4.924796 5.378377 5.048424 6.313946 7.271211 7.884141 7.243352 6.338602 8.446327 7.468911 7.845875 3.954419 4.217761 2.578934 3.776510 2.902257 3.944310 0.000000 4.220383 5.003542 6.314115 5.218732 5.893936 7.160332 7.391696 3.695972 3.198432 2.181155 2.965564 2.972229 1.107889 4.429003 5.165352 6.672910 4.969508 5.803275 4.915763 5.662259 6.839547 8.013816 7.680759 6.690525 8.230155 7.130770 7.900899 3.311281 4.143039 3.372744 3.947485 2.423123 3.074993 1.777937 0.000000 2.659498 4.098685 4.852582 3.580254 4.782899 5.680718 5.914397 2.644831 2.694705 2.187372 3.524536 4.219718 1.101179 5.661464 6.498280 7.954812 6.392531 4.047447 3.362461 4.674505 5.826445 6.628899 6.069319 5.306026 6.837904 5.749298 6.292602 2.383223 3.783292 3.779491 4.331563 3.924594 4.369427 1.781616 1.795003 0.000000 7.284305 6.986959 9.213999 8.678926 8.424553 9.391503 10.651056 6.425747 4.968455 4.280245 2.888364 2.211799 5.228867 1.102225 2.111102 2.668267 3.528641 9.317505 8.893528 8.639979 8.895469 9.934577 10.103148 8.480610 11.164641 10.751861 11.304783 6.765840 4.719508 3.256944 2.622936 3.119867 2.530186 5.342813 5.170015 6.249975 0.000000 9.422429 9.272971 11.452291 10.852975 10.719975 11.549302 12.908979 8.676157 7.200037 6.397181 4.915515 4.146350 7.157713 2.634297 2.186931 1.103906 3.514868 11.409760 11.080294 10.949629 11.183019 12.102611 12.200306 10.589914 13.440437 13.024560 13.517981 9.017465 6.947437 4.898036 4.725515 4.702475 4.613528 7.029341 7.043491 8.233148 2.315369 0.000000 9.766591 10.044575 12.008768 11.212318 11.462336 12.110622 13.457845 9.237332 7.784689 6.773885 5.308739 4.622945 7.257552 3.248633 2.181049 1.108603 2.830511 11.635374 11.422612 11.683876 12.048936 12.783629 12.636379 11.152865 14.099718 13.562852 13.956392 9.557074 7.709420 4.942422 5.385336 4.848877 5.382404 6.864989 7.177087 8.341997 3.447491 1.791025 0.000000 10.252856 10.263611 12.383427 11.642774 11.654075 12.649860 13.775434 9.511388 8.103571 7.111059 5.730947 4.623900 7.547911 3.245565 2.180540 1.108606 2.830416 12.195227 11.724980 11.742181 12.210202 13.275816 13.281617 11.750935 14.381864 13.769743 14.377467 9.675635 8.052177 5.667542 5.845852 4.803684 5.092004 7.341350 7.224135 8.647785 3.447919 1.790665 1.776914 0.000000 8.763721 9.495104 11.163965 10.110953 10.770694 11.495713 12.493167 8.395340 7.129660 5.858128 4.719074 3.945793 5.790983 3.286864 2.171820 2.810251 1.108328 10.455996 10.145518 10.836144 11.546716 12.321147 11.925494 10.664043 13.281825 12.459382 12.907426 8.507755 7.429776 4.206029 5.322718 3.551654 4.867396 5.204865 5.583512 6.830666 4.170577 3.824744 2.630917 3.168674 0.000000 9.274075 9.699139 11.536659 10.556360 10.945533 12.035224 12.804014 8.667454 7.450403 6.218529 5.167885 3.925149 6.121557 3.273466 2.172975 2.829206 1.108457 11.046144 10.453473 10.868723 11.686840 12.804275 12.579922 11.262316 13.550766 12.652622 13.330969 8.610420 7.761456 5.019103 5.770120 3.463597 4.521611 5.791061 5.613053 7.170572 4.164541 3.838671 3.197434 2.651648 1.776212 0.000000 7.603904 8.256667 9.927350 8.870134 9.454761 10.444974 11.179543 7.114778 5.968377 4.661312 3.789586 2.770785 4.412927 2.734860 2.200558 3.524606 1.102066 9.312942 8.774029 9.395069 10.266605 11.270317 10.935882 9.708139 11.974199 11.042271 11.652510 7.063693 6.421461 3.571570 4.607101 2.036110 3.564369 4.012958 3.992568 5.450013 3.825501 4.370034 3.842511 3.851852 1.786700 1.786675 0.000000 C15H26O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,13,6,7,12,14,11,9,4,5,15,10,8,3,1,2/E:(1,2)(4,5)(10,11)(16,17)/CRV:7.3,9.3,12.3,13.3/rA:43OOCCCCCCC3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s9;s10;s11;s10;s12;s14;s15;s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6249133 0.1250418 0.1215787 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= 9809 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.56D-03 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= 210 210 210 211 211 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.202765050279 -736.333935790876 -0.131170740597 -736.589698178574 -0.255762387698 -736.593393510103 -0.003695331529 -736.599520125961 -0.006126615858 -736.599829578345 -0.000309452384 -736.599858168750 -0.000028590405 -736.599862411254 -0.000004242504 -736.599974582543 -0.000112171289 -736.599974714679 -0.000000132136 -736.599974883678 -0.000000168999 -736.599975039834 -0.000000156155 -736.599975044912 -0.000000005078 -736.599975045251 -0.000000000339 -736.599975045312 -0.000000000061 -736.599975045301 0.000000000011 -736.599975045 16 7.327070580802e+02 -4.111652601366e+03 1.443632402980e+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= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925099. 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= 1.03D-14 1.00D-09 XBig12= 2.73D+02 7.13D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.07D+01 2.26D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-01 2.95D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D-05 2.89D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.09D-09 2.14D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.17D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.989 -11.029 150.423 -7.874 -0.520 127.505 342.735 -37.063 260.413 -18.558 5.188 214.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2698.400S 2018-01-31T12:35:11.000+01:00 -18.76285 -18.75879 -9.98747 -9.94089 -9.93924 -9.91684 -9.90731 -9.90247 -9.89214 -9.89086 -9.89035 -9.88482 -9.88480 -9.88466 -9.88338 -9.88257 -9.87577 -0.96256 -0.89936 -0.75163 -0.73861 -0.72314 -0.67866 -0.64902 -0.61795 -0.61739 -0.61153 -0.60846 -0.59902 -0.56195 -0.53260 -0.48909 -0.47292 -0.45745 -0.44131 -0.42544 -0.42183 -0.40998 -0.40702 -0.39655 -0.39277 -0.37780 -0.37585 -0.37177 -0.36105 -0.35708 -0.34970 -0.34276 -0.33696 -0.33356 -0.32327 -0.32156 -0.31818 -0.31632 -0.31343 -0.31057 -0.29584 -0.29207 -0.28585 -0.27577 -0.26523 -0.26204 -0.21542 -0.20863 -0.20263 -0.19299 -0.02097 -0.00088 0.05967 0.07031 0.07762 0.08796 0.09286 0.10790 0.10987 0.11534 0.11783 0.11979 0.12272 0.12723 0.13045 0.13515 0.13866 0.14433 0.15159 0.15570 0.15675 0.15898 0.16461 0.16484 0.17166 0.17827 0.18335 0.18483 0.18761 0.19114 0.19395 0.20083 0.20243 0.20777 0.21019 0.21688 0.22011 0.22565 0.23365 0.23616 0.24368 0.24601 0.25191 0.26202 0.26927 0.27293 0.27370 0.28672 0.29800 0.30633 0.30881 0.31347 0.31922 0.32897 0.33531 0.34112 0.34847 0.35477 0.36450 0.36747 0.37605 0.38192 0.38385 0.39582 0.39965 0.40767 0.40989 0.41434 0.42261 0.43326 0.44133 0.45004 0.46686 0.47610 0.48030 0.49012 0.49864 0.50086 0.50885 0.51189 0.54198 0.55495 0.56384 0.58731 0.60305 0.61542 0.62298 0.64744 0.68327 0.73679 0.78543 0.79253 0.81653 0.84424 0.86641 0.87417 0.89454 0.90930 0.91612 0.92142 0.94676 0.95287 0.96038 0.97041 0.97399 1.00716 1.02634 1.02699 1.03373 1.04737 1.05062 1.06692 1.07245 1.08403 1.09509 1.10924 1.11658 1.12282 1.12796 1.13808 1.14011 1.16134 1.16290 1.16675 1.19860 1.22083 1.23218 1.25585 1.26550 1.28083 1.29593 1.31161 1.34222 1.37567 1.40453 1.45229 1.46181 1.75144 1.82281 22.39030 22.44348 22.47478 22.55214 22.58839 22.60057 22.62092 22.63336 22.64415 22.65388 22.65844 22.67700 22.68846 22.75137 22.75982 41.54789 41.57040 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 O 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 -0.237576 -0.252494 0.280352 -0.371675 -0.377250 -0.695373 -0.733309 -0.011927 -0.428570 0.492281 -0.543088 -0.459214 -0.855437 -0.305237 0.372355 -0.784638 -0.793704 0.229488 0.180789 0.185262 0.229019 0.201685 0.202099 0.260587 0.219363 0.210266 0.219228 0.192042 0.256928 0.217971 0.220006 0.211720 0.215556 0.225487 0.226604 0.259245 0.217075 0.228500 0.215083 0.214875 0.219156 0.219732 0.226739 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 O C C C C C C C C C C C C C C C -0.237576 -0.252494 0.280352 0.038601 0.037031 -0.031003 -0.084452 0.180115 -0.171642 0.492281 -0.105111 -0.031938 -0.144101 -0.088162 0.372355 -0.126179 -0.128077 0.00000 2.94216018e-01 6.36203754e-01 -4.41906901e-01 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