Gaussian 09 GINC-KIMIK2032 CBGUSER 000257818 EM64L-G09RevD.01 22-Feb-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 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,3,4,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27563.inp" -scrdir="/scratch/" chk=000257818.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 000257818 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 19 20 4 5 23 24 6 25 26 7 27 28 8 29 30 9 11 10 12 13 31 14 32 15 33 16 34 17 35 18 36 17 37 18 38 19 20 21 22 39 40 41 42 43 44 1.2146 1.2146 1.5328 1.5371 1.1079 1.1082 1.5371 1.1082 1.1079 1.5039 1.1093 1.1098 1.5039 1.1093 1.1098 1.4046 1.404 1.4046 1.404 1.3955 1.0882 1.3955 1.0882 1.3941 1.0887 1.3941 1.0887 1.4019 1.09 1.4019 1.09 1.406 1.0953 1.406 1.0953 1.4938 1.4938 1.5031 1.5031 1.0971 1.0972 1.1016 1.0971 1.0972 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 17 2 2 18 19 19 19 39 39 40 20 20 20 42 42 43 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 11 11 10 12 12 13 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 17 37 37 18 38 38 15 19 19 16 20 20 17 21 21 18 22 22 39 40 41 40 41 41 42 43 44 43 44 44 111.2865 110.2182 110.1955 109.66 109.6267 105.7018 111.2866 110.1954 110.218 109.6271 109.66 105.7017 110.5758 110.0238 109.9947 110.6207 110.4322 105.0615 110.576 110.0237 109.995 110.6212 110.4314 105.0614 120.2739 120.262 119.4627 120.2743 120.2615 119.4627 120.3188 119.9038 119.7774 120.3188 119.9042 119.777 120.0787 120.0804 119.8408 120.0787 120.0802 119.8411 120.3408 119.1849 120.4743 120.3408 119.1847 120.4745 120.5622 120.4871 118.9506 120.5622 120.4874 118.9505 119.2362 122.9776 117.786 119.2362 122.9777 117.7858 121.0797 120.8348 118.0852 121.0797 120.8348 118.0851 111.9983 111.8594 110.559 108.0199 107.1576 106.998 111.998 111.8597 110.559 108.0199 107.1575 106.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 15 15 14 14 16 16 1 1 1 17 17 17 2 2 2 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 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 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 11 9 11 9 11 10 12 10 12 10 12 13 31 13 31 15 33 15 33 14 32 14 32 16 34 16 34 17 35 17 35 18 36 18 36 17 37 17 37 18 38 18 38 15 19 15 19 16 20 16 20 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 22 39 40 41 39 40 41 42 43 44 42 43 44 -179.6422 -57.8109 58.4693 58.4692 -179.6996 -63.4194 -57.8113 64.02 -179.6998 -179.8598 -57.3673 57.905 -57.6477 64.8448 -179.8829 57.9795 -179.528 -64.2556 -179.8603 -57.3672 57.9052 57.9789 -179.528 -64.2556 -57.6484 64.8446 -179.8829 91.6459 -87.9147 -30.4971 149.9423 -146.3756 34.0638 91.6639 -87.8968 -30.4794 149.96 -146.3577 34.0817 -179.8326 0.107 -0.2685 179.6711 179.7298 -0.1688 0.1656 -179.7329 -179.8326 0.1069 -0.2685 179.6711 179.7298 -0.169 0.1656 -179.7332 0.1175 -179.9851 -179.8222 0.0751 0.1176 -179.985 -179.822 0.0754 0.088 -179.8526 179.9868 0.0462 0.088 -179.8526 179.9871 0.0465 0.1356 179.9458 -179.7604 0.0498 0.1355 179.9458 -179.7606 0.0497 -0.2387 179.9412 179.7028 -0.1172 -0.2386 179.9412 179.7029 -0.1173 -175.1366 5.0867 4.6762 -175.1005 -175.1378 5.0859 4.6751 -175.1012 -121.7497 116.8136 -2.3218 58.0275 -63.4092 177.4554 -121.7464 116.817 -2.3188 58.0305 -63.4062 177.4581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11466 LenP2D= 35878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00149 0.00275 0.00330 0.00394 0.00715 0.00725 0.00776 0.00847 0.01489 0.01526 0.01679 0.01684 0.02014 0.02027 0.02052 0.02055 0.02074 0.02075 0.02089 0.02098 0.02101 0.02103 0.02113 0.02116 0.02118 0.02144 0.03380 0.03424 0.03484 0.03491 0.04106 0.04134 0.04784 0.04802 0.05425 0.05463 0.07090 0.07145 0.07250 0.07456 0.08292 0.08295 0.09231 0.09257 0.12162 0.12181 0.12768 0.12793 0.14596 0.15135 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16051 0.16160 0.16359 0.21340 0.21867 0.21898 0.21947 0.22000 0.22005 0.22305 0.22855 0.22958 0.23995 0.24365 0.24700 0.24980 0.25000 0.25000 0.25005 0.25190 0.25786 0.28688 0.28777 0.29382 0.31543 0.31974 0.32054 0.32237 0.32609 0.32624 0.32641 0.32678 0.32726 0.32792 0.32822 0.32824 0.33038 0.33189 0.33504 0.33854 0.33913 0.34003 0.34028 0.34082 0.34203 0.34436 0.34807 0.34878 0.34966 0.34999 0.35016 0.35099 0.41352 0.41356 0.41651 0.41660 0.44753 0.44978 0.45126 0.45592 0.45612 0.45698 0.46505 0.48347 0.78334 0.97838 RFO step: Lambda=-2.06453640D-09. 1 2 0.00055209 0.00000015 0.00000009 0.00000000 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 R44 R45 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 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 2.39461 2.39461 2.91751 2.94003 2.09524 2.09498 2.94004 2.09495 2.09524 2.87150 2.09288 2.09287 2.87149 2.09284 2.09291 2.68247 2.68674 2.68243 2.68678 2.66423 2.07304 2.66423 2.07303 2.65710 2.07310 2.65709 2.07310 2.68480 2.06987 2.68479 2.06985 2.68752 2.06986 2.68754 2.06986 2.83933 2.83936 2.88459 2.88459 2.09023 2.08997 2.07940 2.09020 2.08998 2.07940 1.96385 1.91707 1.91544 1.90440 1.90435 1.85552 1.96347 1.91559 1.91709 1.90444 1.90449 1.85558 1.95825 1.89645 1.89526 1.92332 1.92099 1.86699 1.95865 1.89626 1.89525 1.92316 1.92098 1.86695 2.11077 2.10886 2.06291 2.11058 2.10908 2.06290 2.11280 2.08147 2.08891 2.11287 2.08137 2.08894 2.11231 2.08083 2.09003 2.11226 2.08094 2.08997 2.10299 2.08184 2.09835 2.10295 2.08182 2.09841 2.10502 2.12046 2.05770 2.10508 2.12047 2.05763 2.07033 2.14163 2.07122 2.07032 2.14169 2.07118 2.10641 2.10133 2.07544 2.10641 2.10132 2.07546 1.93863 1.93914 1.90191 1.87526 1.90358 1.90472 1.93863 1.93912 1.90191 1.87527 1.90369 1.90464 3.12823 -1.03100 1.00314 1.00301 3.12697 -1.12208 -1.03097 1.09299 3.12713 3.12546 -1.02667 0.99818 -1.02532 1.10573 3.13058 0.99518 3.12623 -1.13210 3.12640 -1.02582 0.99888 0.99611 3.12708 -1.13141 -1.02456 1.10641 3.13111 1.55580 -1.54640 -0.55988 2.62110 -2.61485 0.56613 1.55860 -1.54414 -0.55699 2.62346 -2.61181 0.56864 -3.09985 0.04704 0.00337 -3.13293 3.10059 -0.04705 -0.00267 3.13287 -3.10084 0.04630 0.00290 -3.13315 3.10131 -0.04645 -0.00247 3.13297 -0.00094 -3.13818 3.13534 -0.00191 -0.00067 -3.13783 3.13536 -0.00180 -0.00046 3.13764 -3.13598 0.00213 -0.00021 3.13774 -3.13561 0.00234 -0.00222 -3.14082 3.13498 -0.00361 -0.00204 -3.14034 3.13508 -0.00322 0.00292 -3.14155 -3.13531 0.00341 0.00247 3.14091 -3.13561 0.00283 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0.00015 0.00014 0.00015 0.00016 0.00015 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00032 -0.00032 -0.00033 -0.00032 -0.00033 -0.00032 -0.00036 -0.00035 -0.00036 -0.00036 -0.00036 -0.00035 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00011 -0.00010 -0.00009 -0.00008 -0.00012 -0.00009 -0.00009 -0.00007 0.00028 0.00027 0.00025 0.00027 0.00026 0.00023 0.00034 0.00033 0.00030 0.00032 0.00030 0.00027 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00009 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 0.00007 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00023 0.00023 0.00023 0.00023 0.00024 0.00023 0.00023 0.00024 0.00023 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00057 -0.00056 -0.00059 -0.00058 -0.00057 -0.00056 -0.00065 -0.00064 -0.00066 -0.00066 -0.00065 -0.00064 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00008 -0.00003 -0.00006 -0.00005 -0.00008 -0.00003 -0.00006 -0.00010 -0.00015 -0.00010 -0.00006 -0.00011 -0.00006 0.00004 -0.00002 0.00001 0.00006 0.00001 0.00004 2.39462 2.39462 2.91749 2.94003 2.09524 2.09498 2.94004 2.09496 2.09525 2.87151 2.09288 2.09287 2.87150 2.09285 2.09291 2.68248 2.68673 2.68245 2.68678 2.66422 2.07304 2.66423 2.07303 2.65711 2.07309 2.65710 2.07310 2.68482 2.06987 2.68482 2.06985 2.68752 2.06986 2.68753 2.06986 2.83931 2.83933 2.88458 2.88458 2.09024 2.08998 2.07941 2.09020 2.08998 2.07941 1.96387 1.91707 1.91545 1.90439 1.90433 1.85552 1.96349 1.91560 1.91709 1.90442 1.90447 1.85557 1.95825 1.89646 1.89526 1.92334 1.92099 1.86698 1.95865 1.89627 1.89526 1.92317 1.92097 1.86693 2.11076 2.10886 2.06292 2.11056 2.10908 2.06290 2.11279 2.08147 2.08892 2.11286 2.08137 2.08895 2.11231 2.08083 2.09003 2.11226 2.08094 2.08997 2.10300 2.08186 2.09832 2.10295 2.08184 2.09838 2.10502 2.12045 2.05771 2.10508 2.12046 2.05764 2.07033 2.14161 2.07124 2.07032 2.14167 2.07120 2.10642 2.10131 2.07546 2.10641 2.10130 2.07547 1.93872 1.93915 1.90189 1.87525 1.90354 1.90469 1.93870 1.93915 1.90189 1.87526 1.90364 1.90461 3.12846 -1.03077 1.00338 1.00324 3.12720 -1.12184 -1.03073 1.09323 3.12737 3.12545 -1.02667 0.99817 -1.02533 1.10574 3.13057 0.99515 3.12622 -1.13213 3.12639 -1.02581 0.99887 0.99609 3.12707 -1.13143 -1.02456 1.10643 3.13111 1.55523 -1.54696 -0.56046 2.62053 -2.61542 0.56557 1.55795 -1.54478 -0.55765 2.62280 -2.61245 0.56800 -3.09984 0.04704 0.00337 -3.13294 3.10059 -0.04702 -0.00266 3.13291 -3.10084 0.04629 0.00290 -3.13316 3.10132 -0.04641 -0.00245 3.13300 -0.00094 -3.13821 3.13534 -0.00192 -0.00067 -3.13784 3.13537 -0.00181 -0.00049 3.13764 -3.13602 0.00211 -0.00023 3.13774 -3.13566 0.00231 -0.00223 -3.14081 3.13500 -0.00359 -0.00205 -3.14033 3.13509 -0.00319 0.00294 -3.14154 -3.13531 0.00339 0.00249 3.14091 -3.13560 0.00281 3.13509 -0.00801 -0.00349 3.13659 3.13654 -0.00627 -0.00174 3.13863 -2.08860 2.10807 0.00889 1.05450 -1.03201 -3.13119 -2.08990 2.10678 0.00770 1.05291 -1.03359 -3.13267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.002469 0.000552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.597731e-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 R44 R45 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 19 20 4 5 23 24 6 25 26 7 27 28 8 29 30 9 11 10 12 13 31 14 32 15 33 16 34 17 35 18 36 17 37 18 38 19 20 21 22 39 40 41 42 43 44 1.2672 1.2672 1.5439 1.5558 1.1088 1.1086 1.5558 1.1086 1.1088 1.5195 1.1075 1.1075 1.5195 1.1075 1.1075 1.4195 1.4218 1.4195 1.4218 1.4099 1.097 1.4099 1.097 1.4061 1.097 1.4061 1.097 1.4207 1.0953 1.4207 1.0953 1.4222 1.0953 1.4222 1.0953 1.5025 1.5025 1.5265 1.5265 1.1061 1.106 1.1004 1.1061 1.106 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 17 2 2 18 19 19 19 39 39 40 20 20 20 42 42 43 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 11 11 10 12 12 13 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 17 37 37 18 38 38 15 19 19 16 20 20 17 21 21 18 22 22 39 40 41 40 41 41 42 43 44 43 44 44 112.5201 109.84 109.7465 109.1142 109.1111 106.3136 112.4985 109.7552 109.8412 109.1162 109.119 106.3167 112.1997 108.6586 108.5902 110.1983 110.0648 106.9708 112.2224 108.6476 108.59 110.1887 110.0639 106.9685 120.938 120.8285 118.1963 120.9271 120.8414 118.1954 121.0544 119.2593 119.6856 121.0583 119.2536 119.6873 121.0263 119.223 119.7497 121.0234 119.2291 119.7465 120.4925 119.2805 120.2265 120.49 119.2793 120.2302 120.6086 121.4937 117.8974 120.6119 121.4942 117.8936 118.6214 122.7062 118.6722 118.6206 122.7095 118.6696 120.6886 120.3972 118.9142 120.6882 120.3968 118.915 111.0756 111.1044 108.9713 107.4447 109.0672 109.1326 111.0754 111.1031 108.9711 107.4451 109.0732 109.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 15 15 14 14 16 16 1 1 1 17 17 17 2 2 2 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 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 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 11 9 11 9 11 10 12 10 12 10 12 13 31 13 31 15 33 15 33 14 32 14 32 16 34 16 34 17 35 17 35 18 36 18 36 17 37 17 37 18 38 18 38 15 19 15 19 16 20 16 20 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 22 39 40 41 39 40 41 42 43 44 42 43 179.2343 -59.0719 57.4759 57.4682 179.162 -64.2902 -59.07 62.6238 179.1716 179.076 -58.8239 57.1915 -58.7467 63.3535 179.3688 57.0198 179.12 -64.8646 179.1295 -58.7752 57.2315 57.0731 179.1684 -64.8249 -58.7027 63.3926 179.3993 89.141 -88.6023 -32.0785 150.1783 -149.8199 32.4369 89.301 -88.4727 -31.9132 150.3131 -149.6454 32.5809 -177.6081 2.695 0.1932 -179.5037 177.6507 -2.6959 -0.1531 179.5004 -177.6648 2.6526 0.1664 -179.5162 177.6919 -2.6612 -0.1412 179.5057 -0.0539 -179.8047 179.6416 -0.1092 -0.0382 -179.7843 179.643 -0.1031 -0.0266 179.7738 -179.6782 0.1221 -0.0122 179.7792 -179.6574 0.134 -0.1274 -179.9555 179.621 -0.2071 -0.1168 -179.9282 179.6269 -0.1845 0.1673 -179.9976 -179.64 0.1951 0.1418 179.9609 -179.6569 0.1622 179.6298 -0.4548 -0.1982 179.7172 179.7134 -0.3551 -0.0979 179.8336 -119.6623 120.7922 0.5154 60.422 -59.1234 -179.4002 -119.7443 120.7107 0.4407 60.324 -59.221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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9.112965 2.488846 10.032994 5.011201 11.484812 0.000000 2.472710 13.675640 5.441132 6.838461 4.744034 7.786169 3.461583 9.156387 3.912659 10.178018 2.187670 9.609328 3.427287 11.447548 1.095322 10.940185 2.163335 11.812124 2.678568 13.230497 4.197194 14.252852 5.712809 4.975780 6.879791 7.428235 5.559556 4.816224 7.982414 7.456391 5.009603 10.084987 2.522708 9.035838 4.336893 12.254157 0.000000 13.674654 2.472557 6.838586 5.440715 7.786561 4.744210 9.156473 3.461580 10.177245 3.912590 9.609736 2.187672 11.446216 3.427257 10.939986 1.095324 11.811034 2.163301 13.228837 2.678459 14.249845 4.197098 7.427958 6.880561 4.975677 5.711417 7.983059 7.457008 5.559888 4.817118 10.084115 5.009534 9.036960 2.522660 12.252344 4.336886 11.435626 0.000000 3.155574 16.338574 7.608301 9.065080 6.766841 10.043710 5.333238 11.457266 4.329572 12.032609 5.275037 12.363235 2.986141 13.371545 4.247860 13.667314 2.912220 14.154325 2.183541 15.598563 1.106105 16.269883 7.277757 7.696965 9.527443 9.189184 6.920249 7.380215 9.791892 10.094322 4.825042 11.524755 6.281721 12.130556 2.432490 13.886560 4.672867 14.420947 0.000000 3.161871 15.978311 7.229683 8.733832 6.737852 9.473841 5.319334 10.949781 4.316423 11.551282 5.263646 11.890691 2.974764 12.937991 4.239457 13.239236 2.903464 13.742587 2.183796 15.223740 1.105962 15.912381 6.742718 7.192744 9.312061 8.971024 7.024519 7.479246 9.108533 9.426584 4.814149 11.023090 6.272467 11.646606 2.426223 13.469748 4.668982 14.012976 1.783278 0.000000 2.525921 17.264353 8.478879 10.003073 7.812869 10.841944 6.310319 12.318117 5.500852 13.010800 5.937202 13.153430 4.092359 14.384442 4.667420 14.510431 3.516415 15.104321 2.152437 16.578795 1.100369 17.337827 8.154839 8.350692 10.444363 10.288591 8.162486 8.379777 10.591796 10.724833 6.150697 12.553890 6.836098 12.814444 3.736929 14.966920 4.746124 15.215397 1.797079 1.797693 0.000000 16.337576 3.156002 9.065276 7.609554 10.046618 6.765297 11.459048 5.331988 12.033423 4.328653 12.364793 5.273796 13.371272 2.985546 13.667855 4.246862 14.153924 2.911541 15.597127 2.183527 16.266902 1.106086 9.187671 9.526595 7.699998 7.280193 9.796562 10.098428 6.917687 7.377485 11.525822 4.824307 12.132744 6.280319 13.885706 2.432571 14.421392 4.671929 16.282070 15.825618 17.317092 0.000000 15.983339 3.161425 8.738023 7.234450 9.480979 6.739554 10.956246 5.320791 11.556844 4.317567 11.897266 5.265034 12.942939 2.975534 13.245197 4.240455 13.747749 2.904155 15.228303 2.183786 15.915756 1.105968 8.972984 9.315894 7.199977 6.747776 9.116788 9.435354 7.024562 7.480578 11.028525 4.815257 11.653672 6.273915 13.474148 2.426508 14.019002 4.669725 15.831887 15.567680 16.987683 1.783272 0.000000 17.266633 2.525910 10.005357 8.481711 10.847024 7.812985 12.322404 6.310407 13.014202 5.500947 13.157683 5.937252 14.387040 4.092453 14.513899 4.667420 15.106954 3.516440 16.580649 2.152438 17.338386 1.100370 10.288962 10.446121 8.355618 8.158134 10.598183 10.731376 8.161388 8.379249 12.557357 6.150864 12.819250 6.836069 14.968990 3.737130 15.218849 4.746008 17.320842 16.984692 18.391960 1.797131 1.797644 0.000000 1.3031789 0.0577861 0.0566099 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11375 LenP2D= 35517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.096284002712 -924.155361861994 -0.059077859281 -924.411118755440 -0.255756893446 -923.577038866402 0.834079889038 -924.465645454868 -0.888606588465 -924.544201806968 -0.078556352100 -924.544311940644 -0.000110133676 -924.544391333198 -0.000079392555 -924.544402163720 -0.000010830522 -924.544169599031 0.000232564689 -924.544169768292 -0.000000169261 -924.544170021002 -0.000000252709 -924.544170152528 -0.000000131526 -924.544170175779 -0.000000023251 -924.544170176699 -0.000000000920 -924.544170176802 -0.000000000104 -924.544170176830 -0.000000000027 -924.544170177 17 9.208639424838e+02 -5.181117758012e+03 1.820658285720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07398021e-04 -1.89599372e+00 -1.53080371e-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 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033349661 0.067698792 -0.016319087 0.033393453 0.067410990 0.017410262 0.002578762 0.000324133 0.000552278 -0.002578130 0.000348237 -0.000550979 0.000656389 0.000065178 0.007578477 -0.000660391 0.000166244 -0.007571451 0.009015203 -0.001717961 0.009281919 -0.009014391 -0.001561037 -0.009309395 0.000935637 -0.003707752 -0.000564811 -0.000948514 -0.003706754 0.000510591 -0.001709539 0.004526221 -0.001513323 0.001719051 0.004510547 0.001583132 -0.003064201 -0.010594600 -0.000822491 0.003054128 -0.010618935 0.000651962 -0.001647161 0.012694868 -0.001854502 0.001663852 0.012649963 0.002060792 -0.006959350 0.002856964 -0.002081223 0.006949100 0.002823038 0.002122395 0.027619820 -0.053426127 0.013582285 -0.027653418 -0.053184489 -0.014442204 -0.014011975 -0.010389241 -0.001787008 0.014004996 -0.010428559 0.001617730 0.000185931 -0.001005538 0.000505730 0.000250016 0.000801381 0.000592570 -0.000240426 0.000807931 -0.000587522 -0.000193837 -0.001001207 -0.000516032 0.000143951 -0.000932749 -0.002886151 0.000320895 0.000730709 -0.003035121 -0.000146244 -0.000978808 0.002879170 -0.000315200 0.000687469 0.003034927 0.003274583 -0.004336352 0.001646965 -0.003285585 -0.004302994 -0.001715103 0.003171253 0.004113123 0.001498782 -0.003161995 0.004144278 -0.001432648 -0.002187679 -0.002781311 -0.000243856 0.002188715 -0.002789237 0.000198772 -0.001809130 -0.001077337 -0.000270022 0.001812364 -0.001089012 0.000255323 0.002690030 -0.003213502 0.004646705 0.004121145 -0.004053283 -0.002794989 0.000497306 0.003386802 -0.000445549 -0.002695423 -0.003135829 -0.004697870 -0.004118508 -0.004093677 0.002731032 -0.000495821 0.003379423 0.000499541 0.067698792 0.012845225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.558035988770 -924.558069976989 -0.000033988219 -924.558070044060 -0.000000067072 -924.558070040565 0.000000003495 -924.558070104172 -0.000000063606 -924.558070105171 -0.000000000999 -924.558070105242 -0.000000000071 -924.558070105241 0.000000000001 -924.558070105 8 9.197377152281e+02 -5.138860079473e+03 1.800180257793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751245 -18.751244 -9.989935 -9.989934 -9.931040 -9.931033 -9.923252 -9.923250 -9.922692 -9.922691 -9.917809 -9.917803 -9.915779 -9.915777 -9.915374 -9.915372 -9.911797 -9.911795 -9.908127 -9.908048 -9.900203 -9.900201 -0.945486 -0.945485 -0.794258 -0.793285 -0.746373 -0.726661 -0.702332 -0.689693 -0.687749 -0.677915 -0.666528 -0.645369 -0.603120 -0.564049 -0.559208 -0.557763 -0.540872 -0.532567 -0.502574 -0.502572 -0.449967 -0.447903 -0.442873 -0.431834 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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 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13255 0.85915 0.97674 0.86743 1.26366 1.12445 0.97381 0.39795 0.27136 0.36197 1.13255 0.85915 0.97674 0.86743 1.26410 1.12559 0.97223 0.39802 0.27219 0.36107 1.17432 0.81421 0.72587 0.62032 0.85473 0.92357 0.86914 0.05955 0.21835 0.11032 1.17432 0.81421 0.72586 0.62034 0.85474 0.92357 0.86914 0.05961 0.21847 0.11029 1.17426 0.81415 0.72052 0.69915 0.85974 0.93505 0.88142 0.07826 0.27045 0.14355 1.17426 0.81415 0.72052 0.69912 0.85976 0.93507 0.88137 0.07825 0.27039 0.14352 1.17445 0.81392 0.76025 0.40593 0.90044 0.91827 0.74207 -0.13396 -0.26973 0.17264 1.17445 0.81392 0.76025 0.40594 0.90054 0.91830 0.74196 -0.13416 -0.26982 0.17289 1.17438 0.81400 0.74939 0.56171 0.91148 0.92817 0.77633 0.10741 0.15916 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0.237287 0.236554 0.260459 0.237284 0.236555 0.260457 0.00000 -2.06827848e-04 -2.05487049e+00 -1.61421412e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -5.2230 -0.0410 5.2231 -188.0834 -123.0171 -134.3232 0.0516 -3.9448 0.0980 -39.6089 25.4575 14.1514 0.0516 -3.9448 0.0980 0.4455 8.7504 -0.0443 0.7264 -355.6246 -2.9333 -0.2829 3.0297 0.0263 -25.1077 -26870.3218 -871.3769 -452.5849 8.3459 -299.5628 5.3358 -1.5997 8.6107 -2.1134 -3985.8519 -3921.1468 -229.9227 0.0745 -47.7407 0.6988 0 -924.5580701 8.463E-9 4.025E-6 -29.4482293,18.927013,10.5212164,0.0383602,-2.9328309,0.0728892 C01 [X(C20H22O2)] -0.0002068 -2.0548705 -0.0161421 @ -0.000003287 0.000004599 0.000000706 0.000003187 0.000002460 -0.000003214 0.000006620 0.000000083 0.000005330 -0.000006326 0.000000000 -0.000006368 0.000000296 -0.000000443 -0.000002838 -0.000000736 -0.000002348 0.000003782 -0.000000306 0.000009412 0.000001010 0.000000475 0.000008782 -0.000001258 -0.000004236 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0.000001430 0.000002688 0.000000137 0.000000557 0.000001373 0.000001725 0.000000415 -0.000001018 0.000000408 -0.000003145 -0.000004015 -0.000001855 0.000002735 -0.000002966 -0.000002393 0.000001480 -0.000003970 -0.000000203 0.000002509 0.000003475 -0.000003095 -0.000001949 0.000003082 -0.000002891 -0.000000655 0.000003712 -0.000001177 -0.000001541 272.21279999999985 AuxInfo=1/0/N:21,22,3,4,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257818 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,3,4,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28403.inp" -scrdir="/scratch/" chk=000257818-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 000257818 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000028 0.000007 0.053307 0.021685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.541657e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.3840507324 264 616 264 79 79 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 44 44 44 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,3,4,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.868817 0.000000 7.282013 8.788291 0.000000 8.787645 7.282573 1.543879 0.000000 6.594344 9.670577 1.555794 2.577595 0.000000 9.668799 6.594392 2.577275 1.555800 3.967798 0.000000 5.106786 11.121923 2.552636 3.928207 1.519535 5.129906 0.000000 11.120596 5.106764 3.928223 2.552975 5.130563 1.519529 6.442918 0.000000 4.867015 12.022377 3.399144 4.772612 2.557699 5.866957 1.419501 7.206994 0.000000 12.021865 4.866992 4.773222 3.400803 5.869037 2.557538 7.208180 1.419482 7.784294 0.000000 4.241855 11.738797 3.394476 4.757116 2.558259 5.859405 1.421761 7.185638 2.437941 8.131066 0.000000 11.737290 4.241806 4.756957 3.393871 5.859394 2.558435 7.185226 1.421783 8.129654 2.437932 7.728488 0.000000 3.705453 13.358196 4.625968 6.080493 3.856957 7.079975 2.463208 8.480905 1.409851 9.095770 2.818915 9.382755 0.000000 13.358292 3.705488 6.081450 4.627778 7.082687 3.856892 8.482763 2.463240 9.096549 1.409851 9.384759 2.818971 10.433553 0.000000 2.836007 13.099432 4.619549 6.065083 3.853964 7.070825 2.461556 8.459638 2.817583 9.391996 1.406076 9.033234 2.444755 10.683254 0.000000 13.098551 2.835960 6.065319 4.619544 7.071633 3.854068 8.459993 2.461536 9.391397 2.817512 9.033907 1.406072 10.682040 2.444749 10.364982 0.000000 2.409707 13.874405 5.145900 6.650334 4.381946 7.627752 2.863034 9.059197 2.457427 9.844139 2.456828 9.805353 1.420736 11.179268 1.422176 11.141620 0.000000 13.874342 2.409715 6.651135 5.147019 7.629906 4.381984 9.060686 2.863053 9.844628 2.457394 9.807044 2.456872 11.179056 1.420732 11.142576 1.422185 11.791511 0.000000 1.267171 15.329456 6.596011 8.116854 5.883643 9.025054 4.364914 10.482907 3.851859 11.276561 3.816663 11.220981 2.565714 12.627654 2.516073 12.574429 1.502510 13.245605 0.000000 15.330006 1.267173 8.117995 6.597430 9.027867 5.883704 10.485076 4.364942 11.277812 3.851873 11.223277 3.816678 12.628201 2.565762 12.576008 2.516056 13.246301 1.502522 14.709245 0.000000 2.427604 16.255653 7.468435 8.979977 6.786096 9.848550 5.300699 11.310921 4.421340 11.970150 5.065352 12.177585 3.011524 13.337941 3.901311 13.521466 2.608723 14.079166 1.526458 15.548577 0.000000 16.257467 2.427602 8.982015 7.471129 9.853196 6.786191 11.314734 5.300795 11.973036 4.421439 12.181384 5.065420 13.340013 3.011620 13.524470 3.901319 14.081301 2.608747 15.549926 1.526460 16.282990 0.000000 7.248761 9.261337 1.108752 2.185139 2.186214 2.805232 2.786126 4.224586 3.172707 4.864914 3.793348 5.270379 4.338267 6.246645 4.809607 6.564859 5.052456 7.000603 6.441834 8.485314 7.128516 9.227067 0.000000 6.932874 9.018105 1.108614 2.183832 2.186070 2.816402 2.772485 4.222370 3.778078 5.284730 3.153710 4.836040 4.792393 6.573714 4.313167 6.214175 5.029701 6.987316 6.402853 8.457897 7.410645 9.448403 1.774511 0.000000 9.017165 6.934519 2.183935 1.108601 2.816956 2.186133 4.222453 2.773410 5.284660 3.780937 4.835764 3.153189 6.573190 4.795747 6.213555 4.313801 6.986549 5.032151 8.456818 6.405773 9.446900 7.415359 3.101441 2.536658 0.000000 9.261686 7.248723 2.185157 1.108755 2.805727 2.186282 4.225141 2.786283 4.865552 3.174989 5.270757 3.792004 6.247123 4.340483 6.565225 4.808858 7.000954 5.053344 8.485499 6.443084 9.226873 7.131702 2.550622 3.101387 1.774541 0.000000 7.207177 9.650117 2.179348 2.800492 1.107502 4.243901 2.167406 5.244872 2.709987 5.733591 3.419420 6.098709 4.099452 6.894469 4.597411 7.199047 4.887999 7.567452 6.372698 8.918102 7.096024 9.599129 2.525841 3.092444 3.145234 2.572169 0.000000 6.909609 9.396588 2.178451 2.786467 1.107498 4.242270 2.165705 5.229247 3.415770 6.080246 2.708482 5.710878 4.596882 7.176149 4.093624 6.862246 4.884751 7.536934 6.354165 8.872662 7.400762 9.793388 3.091978 2.535002 2.569155 3.104907 1.780206 0.000000 9.647795 7.206919 2.799520 2.179198 4.243231 1.107485 5.243504 2.167265 5.730408 2.708871 6.098325 3.419869 6.890661 4.098429 7.197803 4.597485 7.564522 4.887477 8.914450 6.372093 9.593191 7.094929 2.570896 3.143920 3.092373 2.526010 4.413323 4.765507 0.000000 9.394089 6.909886 2.786379 2.178469 4.242251 1.107519 5.228346 2.165703 6.077542 3.415093 5.710835 2.709357 7.172572 4.596373 6.861070 4.094188 7.534012 4.884731 8.868891 6.354090 9.787392 7.400230 3.104836 2.568754 2.534813 3.092047 4.766095 4.428765 1.780184 0.000000 5.836202 11.764112 3.474791 4.654205 2.759206 5.719901 2.177293 6.976208 1.097004 7.362843 3.433352 8.026632 2.173244 8.654562 3.914569 9.224369 3.448334 9.523157 4.736120 10.932450 5.050676 11.503843 3.051680 4.114143 5.301233 4.520918 2.504738 3.740220 5.460324 6.112084 0.000000 11.763641 5.836222 4.654818 3.476907 5.722330 2.758839 6.977601 2.177213 7.363000 1.097003 8.028190 3.433311 8.653872 2.173261 9.225086 3.914497 9.522757 3.448320 10.931233 4.736178 11.500914 5.050841 4.520041 5.300926 4.117402 3.055277 5.464175 6.115160 2.502913 3.739043 6.822812 0.000000 4.892157 11.241039 3.465172 4.624254 2.758532 5.704660 2.178953 6.935354 3.432766 8.000911 1.097035 7.285369 3.915934 9.184636 2.170569 8.563509 3.448230 9.452285 4.686083 10.830480 6.033140 11.885364 4.123287 3.035007 4.471921 5.266438 3.742446 2.503351 6.127688 5.444779 4.340729 8.047217 0.000000 11.238939 4.892012 4.623691 3.463572 5.703502 2.758914 6.934035 2.179039 7.998723 3.432798 7.284518 1.097035 9.181934 3.915988 8.562077 2.170530 9.449890 3.448239 10.827554 4.686030 11.880989 6.033146 5.266271 4.472177 3.032374 4.120818 6.126722 5.443181 3.743543 2.505131 8.044916 4.340733 6.727893 0.000000 4.059575 14.079492 5.425903 6.834137 4.724100 7.773152 3.447580 9.161216 2.167478 9.657466 3.914146 10.156414 1.095326 10.998739 3.443487 11.437254 2.187474 11.840471 2.802090 13.284901 2.645008 13.906760 4.974640 5.679841 7.420761 6.893855 4.792192 5.540149 7.459237 7.934340 2.488843 9.111553 5.011155 10.029824 0.000000 14.080058 4.059708 6.835330 5.428174 7.776569 4.723944 9.163702 3.447579 9.658912 2.167459 10.158955 3.914193 10.999362 1.095319 11.438998 3.443501 11.841251 2.187504 13.284884 2.802223 13.905240 2.645206 6.893322 7.421291 5.683880 4.977726 7.463996 7.938812 4.790790 5.539339 9.112965 2.488846 10.032994 5.011201 11.484811 0.000000 2.472710 13.675640 5.441132 6.838461 4.744034 7.786168 3.461582 9.156388 3.912659 10.178018 2.187669 9.609328 3.427287 11.447547 1.095322 10.940185 2.163335 11.812124 2.678567 13.230498 4.197194 14.252852 5.712809 4.975780 6.879792 7.428235 5.559555 4.816223 7.982414 7.456391 5.009603 10.084988 2.522708 9.035838 4.336892 12.254157 0.000000 13.674654 2.472557 6.838586 5.440715 7.786561 4.744210 9.156473 3.461580 10.177245 3.912589 9.609736 2.187672 11.446216 3.427257 10.939986 1.095323 11.811034 2.163301 13.228837 2.678459 14.249844 4.197097 7.427957 6.880562 4.975677 5.711417 7.983059 7.457008 5.559888 4.817117 10.084115 5.009533 9.036960 2.522660 12.252343 4.336886 11.435626 0.000000 3.155573 16.338574 7.608301 9.065080 6.766841 10.043710 5.333237 11.457266 4.329573 12.032609 5.275037 12.363235 2.986141 13.371544 4.247860 13.667313 2.912220 14.154325 2.183540 15.598563 1.106104 16.269883 7.277757 7.696965 9.527444 9.189184 6.920249 7.380215 9.791892 10.094322 4.825042 11.524756 6.281721 12.130556 2.432490 13.886559 4.672866 14.420947 0.000000 3.161871 15.978312 7.229684 8.733832 6.737852 9.473841 5.319334 10.949782 4.316424 11.551282 5.263646 11.890691 2.974765 12.937991 4.239457 13.239236 2.903464 13.742588 2.183796 15.223741 1.105962 15.912381 6.742719 7.192744 9.312062 8.971024 7.024520 7.479246 9.108534 9.426584 4.814150 11.023090 6.272467 11.646606 2.426223 13.469748 4.668982 14.012976 1.783278 0.000000 2.525921 17.264353 8.478879 10.003073 7.812868 10.841943 6.310319 12.318116 5.500852 13.010800 5.937202 13.153430 4.092358 14.384441 4.667420 14.510431 3.516414 15.104321 2.152437 16.578795 1.100369 17.337827 8.154839 8.350692 10.444364 10.288591 8.162486 8.379776 10.591796 10.724833 6.150697 12.553890 6.836098 12.814444 3.736929 14.966919 4.746124 15.215397 1.797078 1.797692 0.000000 16.337576 3.156002 9.065276 7.609555 10.046618 6.765297 11.459048 5.331988 12.033422 4.328653 12.364794 5.273796 13.371272 2.985547 13.667854 4.246862 14.153924 2.911541 15.597127 2.183527 16.266902 1.106087 9.187671 9.526596 7.699998 7.280193 9.796562 10.098428 6.917687 7.377485 11.525822 4.824307 12.132744 6.280319 13.885706 2.432571 14.421392 4.671929 16.282070 15.825619 17.317092 0.000000 15.983339 3.161425 8.738022 7.234450 9.480979 6.739554 10.956246 5.320790 11.556843 4.317567 11.897266 5.265035 12.942939 2.975535 13.245197 4.240456 13.747750 2.904155 15.228303 2.183786 15.915756 1.105968 8.972984 9.315894 7.199976 6.747776 9.116788 9.435354 7.024562 7.480578 11.028525 4.815257 11.653673 6.273915 13.474147 2.426508 14.019002 4.669725 15.831887 15.567680 16.987683 1.783272 0.000000 17.266633 2.525909 10.005356 8.481711 10.847024 7.812985 12.322404 6.310406 13.014201 5.500947 13.157683 5.937252 14.387039 4.092453 14.513899 4.667420 15.106954 3.516439 16.580649 2.152437 17.338386 1.100369 10.288961 10.446120 8.355617 8.158133 10.598183 10.731376 8.161387 8.379249 12.557357 6.150864 12.819250 6.836069 14.968989 3.737130 15.218848 4.746008 17.320842 16.984692 18.391959 1.797131 1.797645 0.000000 C20H22O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,3,4,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1s17;s2s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3031789 0.0577861 0.0566099 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= 15576 NPrTT= 79134 LenC2= 11375 LenP2D= 35517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.124060849257 -924.120029566252 0.004031283005 -924.392670113797 -0.272640547545 -924.471408783094 -0.078738669297 -924.554026786686 -0.082618003592 -924.557378897770 -0.003352111084 -924.558010468017 -0.000631570247 -924.558092591919 -0.000082123903 -924.558097891052 -0.000005299132 -924.558073978777 0.000023912275 -924.558074166322 -0.000000187545 -924.558074312783 -0.000000146462 -924.558074445726 -0.000000132942 -924.558074460229 -0.000000014503 -924.558074461516 -0.000000001287 -924.558074461550 -0.000000000034 -924.558074461554 -0.000000000004 -924.558074462 17 9.197376819759e+02 -5.138860005789e+03 1.800180198619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135438. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.95D+02 1.68D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.47D+02 2.95D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.13D-01 9.08D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.77D-04 1.25D-03. 74 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.46D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.99D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.26D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.674 0.035 209.717 -35.626 0.054 126.011 567.041 0.083 466.101 -86.384 0.227 207.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3400.600S 2018-02-22T19:00:52.000+01:00 -18.75125 -18.75124 -9.98994 -9.98993 -9.93104 -9.93103 -9.92325 -9.92325 -9.92269 -9.92269 -9.91781 -9.91780 -9.91578 -9.91578 -9.91537 -9.91537 -9.91180 -9.91180 -9.90813 -9.90805 -9.90020 -9.90020 -0.94549 -0.94549 -0.79426 -0.79328 -0.74637 -0.72666 -0.70233 -0.68969 -0.68775 -0.67792 -0.66653 -0.64537 -0.60312 -0.56405 -0.55921 -0.55776 -0.54087 -0.53257 -0.50257 -0.50257 -0.44997 -0.44790 -0.44287 -0.43183 -0.41537 -0.41120 -0.40832 -0.40230 -0.40094 -0.39798 -0.39782 -0.38476 -0.38421 -0.37315 -0.37008 -0.36963 -0.36088 -0.35331 -0.34489 -0.34200 -0.33481 -0.33281 -0.32266 -0.31992 -0.31699 -0.30808 -0.30620 -0.30290 -0.30175 -0.29422 -0.29396 -0.23983 -0.23977 -0.23245 -0.22714 -0.20079 -0.20079 -0.09546 -0.09352 -0.05007 -0.04970 -0.01081 -0.00763 0.07077 0.07273 0.07809 0.07985 0.08838 0.09291 0.09621 0.09905 0.11138 0.11595 0.12064 0.13188 0.13203 0.13258 0.13530 0.13733 0.13856 0.14603 0.15570 0.15804 0.15896 0.16372 0.16779 0.17088 0.17106 0.17521 0.17942 0.17975 0.18886 0.19819 0.20113 0.20917 0.21798 0.21803 0.22270 0.23539 0.24632 0.24745 0.24850 0.25198 0.25671 0.26248 0.27099 0.27371 0.28091 0.28382 0.28500 0.28830 0.29997 0.30769 0.30871 0.31450 0.32144 0.32269 0.32425 0.33350 0.34053 0.34428 0.34449 0.35180 0.35283 0.36103 0.37171 0.38001 0.38265 0.38576 0.39020 0.39138 0.39391 0.40368 0.41024 0.41470 0.41894 0.42122 0.43071 0.43523 0.44203 0.44357 0.44862 0.45005 0.45625 0.46376 0.46915 0.47189 0.47264 0.49150 0.51380 0.51507 0.52874 0.53756 0.57318 0.58658 0.59193 0.60402 0.61789 0.62052 0.62107 0.63090 0.64933 0.65548 0.67547 0.67985 0.69515 0.70365 0.72415 0.74284 0.75294 0.76240 0.76285 0.77650 0.81025 0.81468 0.83440 0.86754 0.86767 0.87139 0.89589 0.89658 0.89729 0.92913 0.93723 0.94456 0.95350 0.99126 0.99612 1.00586 1.00591 1.01190 1.03669 1.04729 1.04858 1.04903 1.05462 1.05620 1.08652 1.10367 1.10606 1.10775 1.12137 1.12556 1.14899 1.16153 1.16713 1.20243 1.20731 1.25121 1.27778 1.31635 1.33117 1.36798 1.38075 1.39081 1.43222 1.46339 1.50496 1.65681 1.65783 22.29569 22.34017 22.48180 22.49335 22.52791 22.56454 22.56474 22.56767 22.58737 22.61032 22.61389 22.64797 22.66137 22.66392 22.67083 22.67310 22.72001 22.72163 22.77471 22.77692 41.54101 41.54106 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 44 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.229058 -0.229061 -0.370385 -0.370554 -0.576546 -0.576425 0.515696 0.515720 -0.425471 -0.425688 -0.410296 -0.410166 -0.347166 -0.347123 -0.356651 -0.356668 0.292685 0.292679 0.123651 0.123654 -0.792057 -0.792050 0.211440 0.215107 0.215109 0.211464 0.212499 0.213774 0.212456 0.213797 0.235201 0.235194 0.237531 0.237531 0.239771 0.239774 0.276019 0.276020 0.237286 0.236553 0.260459 0.237285 0.236556 0.260457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.229058 -0.229061 0.056161 0.056019 -0.150273 -0.150173 0.515696 0.515720 -0.190271 -0.190494 -0.172765 -0.172635 -0.107395 -0.107349 -0.080633 -0.080648 0.292685 0.292679 0.123651 0.123654 -0.057759 -0.057752 0.00000 -5.84532215e-04 2.05493344e+00 1.80298394e-03 3.63673780e+02 3.52951415e-02 2.09716871e+02 -3.56263328e+01 5.44314189e-02 1.26011048e+02 -5.8795 -0.0007 0.0006 0.0008 2.9679 7.6465 18.1443 21.1072 23.5210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0559 20.5761 23.5192 32.1445 43.2921 67.3576 67.5360 104.0919 107.8976 110.1321 112.5924 156.3461 156.3807 189.1196 190.5754 226.6347 229.1518 309.0608 331.9587 340.4719 340.5828 376.9708 388.9547 403.7108 403.9978 456.3497 462.2953 505.4856 514.8086 565.0733 568.1329 598.2121 601.7392 632.8595 632.8669 683.1383 689.7074 738.7519 747.1479 753.5977 783.8869 808.0431 817.6131 840.4584 847.8370 863.9782 869.2745 898.5979 945.5374 946.6798 966.9598 967.6082 997.3986 998.1314 1002.1622 1009.1744 1010.0192 1027.2774 1027.3042 1040.4628 1048.5908 1061.9199 1072.8127 1072.9901 1092.0476 1126.1027 1136.1951 1190.1922 1190.3299 1221.5083 1221.6500 1235.6031 1237.0145 1274.3000 1275.4017 1281.4312 1287.3710 1299.4280 1311.1760 1312.4392 1333.5920 1348.0113 1367.3400 1367.4749 1384.1241 1384.3187 1410.9213 1411.0224 1448.7590 1448.8311 1462.9642 1463.0136 1466.3905 1467.6974 1480.0926 1489.7658 1499.3454 1499.5942 1563.4886 1563.8567 1596.9767 1597.7279 1620.3924 1621.2381 2967.5119 2972.0731 2982.2733 2985.2375 2985.2705 2986.2417 3007.9671 3024.0774 3043.3647 3057.3221 3069.8621 3069.9039 3120.3208 3120.4036 3122.8907 3122.9426 3125.6836 3125.7141 3151.5660 3151.6260 3157.3240 3157.3362 4.7347 5.3967 4.0280 4.0032 6.1443 3.9578 4.0053 2.7114 4.4645 1.8494 6.5190 1.0342 1.0345 3.4369 3.7941 5.4041 4.9840 4.6763 2.5947 2.8279 3.8213 3.9844 3.7248 2.8433 2.8553 3.6113 3.9974 3.1806 3.7791 4.5422 4.0098 2.3180 2.3580 6.8904 6.8676 3.8165 4.1715 1.0778 3.6938 3.7243 1.2109 3.4211 3.9051 1.5311 1.4833 1.3404 1.4718 1.3740 2.1738 2.1434 1.3670 1.3864 1.6019 1.3785 2.9604 3.0846 3.0068 1.8234 1.8226 5.3843 1.5574 2.6845 2.4890 2.4795 1.2788 1.3021 1.1663 1.1260 1.1249 2.5161 2.5411 1.3726 1.3158 3.7949 3.8011 1.2190 1.0668 1.4380 1.2918 1.3007 1.4000 1.4997 1.2681 1.2683 4.6567 4.5292 3.2720 3.2553 1.0980 1.0974 1.0502 1.0502 1.0720 1.0985 1.1088 1.1038 2.6012 2.5922 6.4441 6.4345 7.4289 7.4903 6.6152 6.5733 1.0594 1.0592 1.0596 1.0374 1.0374 1.0588 1.0991 1.1022 1.1045 1.1049 1.0969 1.0969 1.0885 1.0886 1.0892 1.0892 1.0989 1.0989 1.0943 1.0943 1.0956 1.0956 0.0001 0.0013 0.0013 0.0024 0.0068 0.0106 0.0108 0.0173 0.0306 0.0132 0.0487 0.0149 0.0149 0.0724 0.0812 0.1635 0.1542 0.2632 0.1685 0.1931 0.2612 0.3336 0.3320 0.2730 0.2746 0.4431 0.5033 0.4788 0.5901 0.8545 0.7626 0.4887 0.5030 1.6259 1.6206 1.0494 1.1692 0.3466 1.2149 1.2462 0.4384 1.3161 1.5381 0.6372 0.6282 0.5895 0.6553 0.6537 1.1451 1.1318 0.7531 0.7648 0.9389 0.8092 1.7518 1.8509 1.8072 1.1337 1.1333 3.4343 1.0090 1.7836 1.6878 1.6819 0.8986 0.9728 0.8871 0.9398 0.9391 2.2119 2.2345 1.2347 1.1863 3.6307 3.6429 1.1794 1.0417 1.4306 1.3085 1.3200 1.4670 1.6056 1.3969 1.3974 5.2563 5.1138 3.8377 3.8186 1.3579 1.3572 1.3243 1.3244 1.3582 1.3942 1.4311 1.4434 3.4452 3.4345 9.2811 9.2718 11.1628 11.2657 10.2337 10.1795 5.4964 5.5125 5.5525 5.4470 5.4471 5.5631 5.8591 5.9390 6.0275 6.0849 6.0903 6.0904 6.2445 6.2448 6.2585 6.2586 6.3257 6.3258 6.4038 6.4040 6.4347 6.4347 0.5985 0.5159 0.1633 2.5335 0.0005 7.0198 0.6698 0.0044 0.0726 0.2010 0.0001 0.8542 0.2199 0.2160 9.6652 0.0158 1.1817 0.3360 0.0126 2.6683 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