Gaussian 09 GINC-KIMIK2070 CBGUSER 000235614 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19049.inp" -scrdir="/scratch/" chk=000235614.chk nprocshared=4 mem=3GB #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 000235614 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 16 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 22 22 22 2 29 3 4 5 6 8 7 9 10 11 12 23 13 24 14 25 15 26 18 27 19 28 16 30 17 31 16 32 17 33 21 22 20 34 20 35 36 37 38 39 40 41 42 1.4535 0.9786 1.5239 1.5259 1.5251 1.4014 1.404 1.4012 1.402 1.4032 1.4008 1.3964 1.0924 1.3959 1.0906 1.3946 1.0914 1.3952 1.0932 1.3967 1.089 1.3981 1.0935 1.4032 1.0882 1.4042 1.0876 1.4048 1.0879 1.4042 1.0878 1.4937 1.4943 1.3992 1.0882 1.3977 1.0884 1.0879 1.0981 1.0983 1.1006 1.0983 1.0981 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 10 3 3 12 4 4 13 3 3 14 4 4 15 5 5 18 5 5 19 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 10 10 20 11 11 20 18 18 19 16 16 16 37 37 38 17 17 17 40 40 41 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 3 4 5 4 5 5 6 8 8 7 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 18 27 27 19 28 28 16 30 30 17 31 31 16 32 32 17 33 33 14 21 21 15 22 22 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.3301 106.7669 108.0375 104.786 113.7905 113.8029 109.085 121.0098 119.9036 118.9951 121.4578 119.1114 119.3972 119.8291 120.4112 119.7575 120.5505 120.1337 119.3154 120.318 120.1204 119.5612 120.644 120.008 119.3465 120.4336 119.227 120.3389 120.003 120.1039 119.8929 120.0362 119.5503 120.4134 120.3527 119.6024 120.0443 120.3061 119.6936 120.0001 120.2449 119.7483 120.0068 120.2078 119.7226 120.0686 119.2042 120.4059 120.3841 119.333 120.3175 120.3464 120.181 119.8413 119.9775 120.1739 119.7593 120.0668 119.8482 120.0361 120.1156 112.4313 112.3186 110.6154 106.9491 107.1302 107.0889 112.2896 112.3245 110.671 106.8984 107.1615 107.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 5 5 27 27 5 5 28 28 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 12 12 12 14 14 14 13 13 13 15 15 15 10 10 34 34 11 11 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 3 4 5 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 18 27 18 27 19 28 19 28 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 20 34 20 34 20 35 20 35 14 21 14 21 15 22 15 22 12 21 12 21 13 22 13 22 37 38 39 37 38 39 40 41 42 40 41 42 19 36 19 36 18 36 18 36 -45.7563 77.0086 -166.7854 -95.7225 80.7644 145.1835 -38.3296 19.379 -164.1342 -157.0335 25.0867 -38.6661 143.4541 89.5957 -88.2841 -178.4837 0.9756 65.251 -115.2897 -63.0039 116.4555 177.5748 -2.1767 1.0566 -178.6949 -177.5289 2.9017 -0.9714 179.4592 -178.5235 1.7031 -0.6497 179.577 178.7083 -1.0456 0.7842 -178.9697 179.5235 -0.3033 0.0606 -179.7662 -179.4821 0.472 -0.0223 179.9318 -0.4534 179.8265 179.3001 -0.4199 0.2569 -179.8682 -179.9685 -0.0935 0.2806 -179.791 179.8528 -0.2188 -0.5247 179.8303 179.2265 -0.4185 -0.0489 -179.8778 179.7783 -0.0506 -0.0278 179.8974 -179.9815 -0.0563 -0.2492 -179.3718 179.4697 0.3471 0.0091 -179.3515 -179.8655 0.774 0.3346 179.4574 -179.5936 -0.4708 0.1242 179.4846 179.768 -0.8716 -151.9565 -31.2669 88.3244 28.9312 149.6208 -90.7879 -150.7832 -30.2574 89.5144 29.8627 150.3886 -89.8397 -0.0012 -179.8881 179.8274 -0.0595 0.0396 179.9264 -179.8853 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13214 LenP2D= 42184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.91D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00233 0.00565 0.00848 0.00851 0.00935 0.01455 0.01539 0.01561 0.01574 0.01824 0.02023 0.02031 0.02064 0.02078 0.02082 0.02084 0.02091 0.02094 0.02097 0.02099 0.02106 0.02108 0.02109 0.02112 0.02115 0.02116 0.02118 0.02119 0.02132 0.02141 0.02274 0.02429 0.05858 0.07154 0.07159 0.07253 0.07272 0.09809 0.10392 0.15203 0.15789 0.15968 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16013 0.16025 0.16037 0.16159 0.16323 0.18646 0.21064 0.21977 0.22002 0.22029 0.22053 0.22782 0.22983 0.23398 0.24057 0.24912 0.24967 0.25260 0.25609 0.28028 0.29427 0.31224 0.32256 0.32615 0.33013 0.33622 0.33641 0.33715 0.33868 0.33882 0.33894 0.34162 0.34472 0.34535 0.34680 0.34853 0.35004 0.35010 0.35035 0.35044 0.35062 0.35078 0.35145 0.35214 0.35707 0.36992 0.41543 0.41628 0.41723 0.41852 0.41917 0.42207 0.44998 0.45093 0.45149 0.45315 0.45387 0.45558 0.45661 0.45905 0.46194 0.46418 0.47476 0.49286 0.51761 RFO step: Lambda=-4.78842291D-08. 1 2 3 0.00152154 0.00000223 0.00000000 0.00000217 0.00000041 0.00000041 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 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 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 2.82686 1.87384 2.92234 2.92289 2.91636 2.67458 2.68602 2.67714 2.67841 2.67904 2.67508 2.66824 2.06810 2.66934 2.07107 2.66441 2.07353 2.66495 2.06853 2.66771 2.06971 2.67227 2.06478 2.67879 2.07312 2.67892 2.07341 2.68164 2.07313 2.68204 2.07357 2.87006 2.87070 2.67340 2.07116 2.67049 2.07145 2.07116 2.08678 2.08678 2.09310 2.08707 2.08694 2.09323 1.87405 1.86780 1.89790 1.83449 1.97532 1.96305 1.91807 2.13657 2.08311 2.05903 2.13972 2.07689 2.06458 2.10060 2.10606 2.07612 2.10852 2.08745 2.08721 2.10729 2.09074 2.08513 2.11294 2.08923 2.08077 2.10801 2.07022 2.10495 2.10503 2.09308 2.08501 2.10227 2.07066 2.11021 2.11892 2.08223 2.08203 2.11565 2.08408 2.08345 2.11298 2.08586 2.08434 2.11585 2.08540 2.08192 2.05393 2.11489 2.11424 2.05491 2.11442 2.11371 2.09876 2.08848 2.09592 2.10104 2.08740 2.09474 2.08312 2.09905 2.10101 1.94733 1.94645 1.93708 1.88642 1.87178 1.87125 1.94566 1.94657 1.93910 1.88577 1.87124 1.87197 -0.86852 1.27092 -2.95912 -1.75472 1.28319 2.43805 -0.80722 0.25128 -2.99400 -2.64024 0.57039 -0.56715 2.64348 1.64364 -1.42891 -2.89851 0.27429 1.35857 -1.75181 -0.85911 2.31369 3.04287 -0.10299 0.00360 3.14092 -3.04082 0.12541 0.00168 -3.11527 -3.08279 0.06677 -0.00978 3.13979 3.08698 -0.05068 0.01144 -3.12622 -3.11018 0.04426 0.00074 -3.12801 3.11701 -0.03489 0.00619 3.13748 -0.01053 3.13425 3.13534 -0.00306 -0.00006 -3.14127 3.13359 -0.00763 -0.00024 -3.13619 3.11683 -0.01912 -0.00332 -3.14004 3.13426 -0.00246 -0.00490 -3.13954 3.12391 -0.01074 -0.00903 3.13452 -3.14008 0.00347 0.01165 -3.11336 -3.13313 0.02505 0.00821 -3.11572 -3.13376 0.02550 -0.00631 3.11871 3.12965 -0.02852 -0.00654 3.11739 3.13019 -0.02906 -2.65523 -0.54370 1.54150 0.50352 2.61505 -1.58293 -2.61852 -0.50892 1.57864 0.54134 2.65093 -1.54469 0.00212 -3.13536 3.13673 -0.00075 0.00480 -3.14091 -3.13876 -0.00128 0.00007 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 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0.00002 0.00005 -0.00007 -0.00004 0.00007 0.00013 0.00004 0.00011 -0.00006 -0.00007 -0.00004 -0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00009 -0.00010 0.00000 -0.00002 -0.00004 0.00009 0.00007 0.00013 0.00008 0.00009 0.00005 -0.00002 0.00003 -0.00008 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00008 -0.00005 -0.00002 0.00007 0.00002 0.00008 0.00004 -0.00011 -0.00014 -0.00007 -0.00010 0.00086 0.00084 0.00086 0.00090 0.00089 0.00091 0.00280 0.00279 0.00285 0.00283 0.00282 0.00288 -0.00002 -0.00002 -0.00006 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00006 -0.00002 0.00003 0.00001 0.00006 -0.00006 0.00002 0.00004 -0.00005 -0.00004 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00005 0.00006 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 -0.00006 -0.00013 -0.00008 0.00017 0.00017 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00003 -0.00017 0.00015 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00007 -0.00001 -0.00011 0.00013 -0.00001 -0.00003 0.00004 -0.00002 -0.00009 0.00011 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 0.00004 0.00003 0.00005 -0.00003 -0.00004 -0.00004 0.00004 -0.00003 0.00011 0.00433 0.00441 0.00439 0.00114 0.00078 0.00122 0.00087 0.00123 0.00088 -0.00052 -0.00050 -0.00063 -0.00061 -0.00064 -0.00063 -0.00049 -0.00059 -0.00041 -0.00051 -0.00053 -0.00063 -0.00030 -0.00026 0.00005 0.00009 0.00027 0.00013 -0.00007 -0.00021 0.00004 0.00019 0.00002 0.00017 -0.00010 -0.00030 -0.00008 -0.00029 0.00001 0.00002 0.00011 0.00012 0.00002 0.00009 -0.00008 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00005 0.00009 -0.00010 -0.00006 0.00003 0.00002 0.00017 0.00016 0.00008 0.00003 0.00029 0.00024 -0.00008 -0.00006 -0.00009 -0.00007 0.00001 0.00001 -0.00006 -0.00007 -0.00003 0.00004 -0.00003 0.00004 -0.00005 -0.00003 -0.00009 -0.00008 0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00143 0.00146 0.00146 0.00150 0.00153 0.00153 0.00450 0.00450 0.00458 0.00452 0.00451 0.00460 0.00001 0.00005 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00002 2.82692 1.87383 2.92227 2.92286 2.91639 2.67459 2.68608 2.67708 2.67843 2.67907 2.67504 2.66820 2.06810 2.66938 2.07109 2.66443 2.07350 2.66489 2.06850 2.66769 2.06969 2.67228 2.06478 2.67879 2.07311 2.67887 2.07340 2.68160 2.07312 2.68206 2.07357 2.87011 2.87076 2.67340 2.07115 2.67046 2.07145 2.07115 2.08675 2.08674 2.09308 2.08707 2.08689 2.09321 1.87399 1.86767 1.89782 1.83466 1.97549 1.96298 1.91800 2.13656 2.08310 2.05902 2.13976 2.07683 2.06460 2.10043 2.10621 2.07614 2.10851 2.08742 2.08725 2.10727 2.09072 2.08516 2.11292 2.08918 2.08083 2.10800 2.07011 2.10507 2.10502 2.09305 2.08505 2.10225 2.07057 2.11032 2.11894 2.08224 2.08200 2.11564 2.08411 2.08344 2.11298 2.08583 2.08436 2.11585 2.08540 2.08193 2.05394 2.11487 2.11425 2.05493 2.11445 2.11366 2.09875 2.08849 2.09593 2.10105 2.08742 2.09472 2.08314 2.09905 2.10099 1.94732 1.94643 1.93699 1.88647 1.87181 1.87130 1.94563 1.94652 1.93906 1.88580 1.87122 1.87208 -0.86418 1.27534 -2.95474 -1.75358 1.28397 2.43928 -0.80636 0.25251 -2.99312 -2.64076 0.56989 -0.56778 2.64287 1.64300 -1.42954 -2.89901 0.27370 1.35816 -1.75232 -0.85964 2.31306 3.04258 -0.10326 0.00366 3.14101 -3.04055 0.12554 0.00162 -3.11548 -3.08275 0.06696 -0.00976 3.13996 3.08689 -0.05098 0.01136 -3.12651 -3.11017 0.04428 0.00085 -3.12789 3.11702 -0.03480 0.00611 3.13748 -0.01053 3.13424 3.13530 -0.00311 -0.00001 -3.14118 3.13348 -0.00769 -0.00021 -3.13616 3.11700 -0.01895 -0.00324 -3.14001 3.13455 -0.00222 -0.00498 -3.13960 3.12382 -0.01080 -0.00901 3.13453 -3.14014 0.00340 0.01162 -3.11332 -3.13316 0.02509 0.00816 -3.11575 -3.13386 0.02542 -0.00628 3.11866 3.12967 -0.02857 -0.00655 3.11737 3.13023 -0.02903 -2.65380 -0.54224 1.54296 0.50503 2.61658 -1.58141 -2.61402 -0.50443 1.58322 0.54585 2.65544 -1.54010 0.00213 -3.13531 3.13672 -0.00071 0.00482 -3.14093 -3.13873 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.008018 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 22 22 22 2 29 3 4 5 6 8 7 9 10 11 12 23 13 24 14 25 15 26 18 27 19 28 16 30 17 31 16 32 17 33 21 22 20 34 20 35 36 37 38 39 40 41 42 1.4959 0.9916 1.5464 1.5467 1.5433 1.4153 1.4214 1.4167 1.4174 1.4177 1.4156 1.412 1.0944 1.4126 1.096 1.4099 1.0973 1.4102 1.0946 1.4117 1.0952 1.4141 1.0926 1.4176 1.097 1.4176 1.0972 1.4191 1.0971 1.4193 1.0973 1.5188 1.5191 1.4147 1.096 1.4132 1.0962 1.096 1.1043 1.1043 1.1076 1.1044 1.1044 1.1077 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 10 3 3 12 4 4 13 3 3 14 4 4 15 5 5 18 5 5 19 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 10 10 20 11 11 20 18 18 19 16 16 16 37 37 38 17 17 17 40 40 41 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 3 4 5 4 5 5 6 8 8 7 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 18 27 27 19 28 28 16 30 30 17 31 31 16 32 32 17 33 33 14 21 21 15 22 22 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 107.375 107.0171 108.7415 105.1084 113.1776 112.4745 109.8971 122.4164 119.3532 117.9737 122.5969 118.9973 118.2916 120.3555 120.6681 118.9527 120.8091 119.6019 119.5885 120.7387 119.7908 119.4689 121.0623 119.7038 119.2191 120.7802 118.6149 120.6046 120.6093 119.9244 119.4622 120.4511 118.6401 120.9061 121.4054 119.3029 119.2915 121.2177 119.4091 119.3731 121.0648 119.5107 119.4237 121.2295 119.4845 119.2854 117.6817 121.1745 121.1369 117.738 121.1472 121.1069 120.2501 119.6613 120.0874 120.3808 119.5992 120.02 119.3539 120.2664 120.3792 111.5739 111.5235 110.9862 108.0842 107.2449 107.2145 111.4783 111.53 111.1023 108.0465 107.2143 107.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 5 5 27 27 5 5 28 28 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 12 12 12 14 14 14 13 13 13 15 15 15 10 10 34 34 11 11 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 3 4 5 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 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28.8498 149.8312 -90.6955 -150.0302 -29.1591 90.4491 31.0163 151.8873 -88.5044 0.1214 -179.6428 179.7216 -0.0427 0.2749 -179.9611 -179.8375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495910 0.000000 2.446064 1.546435 0.000000 2.473241 1.546725 2.581984 0.000000 2.413066 1.543273 2.568616 2.529585 0.000000 3.409168 2.596384 1.415327 3.811966 2.922686 0.000000 3.766141 2.600051 3.016854 1.416681 3.438097 4.126330 0.000000 3.124609 2.562564 1.421379 3.042031 3.884612 2.431198 3.175600 0.000000 2.820555 2.554743 3.838461 1.417351 3.278129 5.080672 2.432946 4.205364 0.000000 3.745976 2.569603 3.305992 3.008357 1.417685 3.446508 3.414112 4.571657 3.826545 0.000000 2.689424 2.571812 3.508629 3.713115 1.415594 3.594308 4.792743 4.830742 4.146760 2.440642 0.000000 4.570481 3.889971 2.458435 4.977448 4.333317 1.411973 5.076244 2.805558 6.286342 4.750651 4.931633 0.000000 4.891656 3.893989 4.408724 2.459261 4.635582 5.528267 1.412556 4.380138 2.810670 4.452575 5.948579 6.418313 0.000000 4.361298 3.868471 2.465022 4.418446 5.032212 2.813066 4.344178 1.409945 5.604392 5.621387 5.891829 2.427390 5.466206 0.000000 4.206350 3.862211 5.003926 2.458328 4.517379 6.269721 2.810742 5.171986 1.410229 4.775256 5.441420 7.408797 2.428349 6.508809 0.000000 4.986025 4.417747 2.875581 5.253716 5.241177 2.467611 5.197417 2.463037 6.535583 5.723238 5.959947 1.417554 6.421246 1.419065 7.541346 0.000000 5.096010 4.416403 5.262560 2.871405 5.107341 6.485094 2.465910 5.269582 2.465463 5.067621 6.250427 7.492275 1.417625 6.473144 1.419273 7.516806 0.000000 4.854303 3.871619 4.568810 4.358217 2.457802 4.419715 4.746189 5.897381 4.988903 1.411692 2.821864 5.640223 5.649900 6.859861 5.854921 6.776768 6.173967 0.000000 4.094594 3.873839 4.720965 4.870533 2.456141 4.541227 5.817119 6.103888 5.235543 2.818642 1.414104 5.799756 6.889502 7.087890 6.406257 6.983742 7.173999 2.440991 0.000000 5.000592 4.389205 5.161417 5.139345 2.846251 4.897256 5.806097 6.562660 5.599379 2.450809 2.453167 6.118519 6.770626 7.516666 6.594341 7.351632 7.148966 1.414703 1.413161 0.000000 6.435149 5.935051 4.394158 6.736718 6.720254 3.861649 6.578502 3.857983 8.012220 7.143268 7.374072 2.558329 7.720281 2.559158 8.969063 1.518771 8.863150 8.118055 8.328411 8.671673 0.000000 6.564575 5.935420 6.741386 4.390269 6.577927 7.955067 3.860928 6.641156 3.859742 6.427962 7.696268 8.907454 2.558344 7.761196 2.559256 8.850124 1.519107 7.427254 8.545398 8.433375 10.128512 0.000000 3.620631 2.809663 2.175108 4.119957 2.522392 1.094393 4.548136 3.427610 5.297241 2.924373 2.964355 2.171948 5.935891 3.907388 6.525032 3.451653 6.823785 3.628732 3.666656 3.958905 4.729323 8.303543 0.000000 4.147154 2.817509 2.690774 2.179659 3.585453 3.565784 1.095961 2.813087 3.430570 3.416753 4.980577 4.334372 2.172471 3.746458 3.906629 4.440540 3.451207 4.725488 5.956322 5.858991 5.755862 4.729790 4.067827 0.000000 3.141023 2.755278 2.184021 2.740703 4.248722 3.429882 2.861711 1.097264 3.677186 4.959189 5.238117 3.902496 3.844063 2.168490 4.480953 3.448595 4.573947 6.349098 6.571606 7.051692 4.726773 5.875935 4.341737 2.803818 0.000000 2.447337 2.720386 4.139602 2.166361 3.281142 5.307395 3.421195 4.622045 1.094617 4.099670 3.781935 6.562663 3.905237 6.022161 2.181449 6.893663 3.457652 5.128591 4.874518 5.463588 8.379444 4.739400 5.426698 4.331039 4.161568 0.000000 4.161837 2.770941 3.302851 2.766956 2.181409 3.591114 2.710143 4.354870 3.735220 1.095242 3.435931 4.767870 3.655168 5.369164 4.467025 5.569995 4.460982 2.171030 3.913768 3.438777 6.960470 5.762205 3.323482 2.600104 4.666143 4.286559 0.000000 2.262177 2.751538 3.631219 3.991717 2.163440 3.818299 5.222814 4.801870 4.286467 3.425093 1.092635 5.063040 6.389863 5.837737 5.650263 5.972305 6.597966 3.914420 2.186497 3.447770 7.354058 8.054205 3.367917 5.468446 5.155718 3.719571 4.331591 0.000000 0.991595 2.026556 2.512477 2.731574 3.271615 3.618745 3.873926 2.712467 3.082992 4.529338 3.647973 4.563638 4.941850 3.883953 4.348337 4.697446 5.161550 5.726220 5.058737 5.951328 6.079326 6.583710 4.084582 4.225840 2.554971 2.823105 4.787185 3.154275 0.000000 5.428844 4.764559 3.444981 5.920568 4.940309 2.171044 6.009335 3.902549 7.228394 5.233070 5.374614 1.097048 7.348465 3.424863 8.371168 2.175930 8.450476 5.897992 6.030939 6.273876 2.761955 9.863780 2.489281 5.221189 4.999467 7.466469 5.326760 5.553389 5.509051 0.000000 5.865067 4.770623 5.047192 3.447004 5.466798 6.048137 2.172846 4.897825 3.907815 5.103378 6.832135 6.781861 1.097201 5.786132 3.426324 6.694346 2.177008 6.232386 7.711420 7.460657 7.870715 2.763178 6.495142 2.490499 4.417306 5.002347 4.163468 7.334485 5.872808 7.668056 0.000000 5.112114 4.732259 3.452706 5.064706 6.007501 3.910049 4.875021 2.171478 6.143482 6.595516 6.888399 3.425490 5.809477 1.097052 6.904304 2.178728 6.778405 7.874180 8.125626 8.567775 2.765060 7.944387 5.004398 4.330013 2.486037 6.601587 6.264129 6.777194 4.482560 4.337301 6.033378 0.000000 4.825131 4.725619 5.958338 3.446788 5.287553 7.226812 3.907975 6.125906 2.171644 5.599889 6.030476 8.395605 3.425537 7.470990 1.097287 8.531478 2.177605 6.560808 6.927397 7.172395 9.960928 2.762495 7.437497 5.003887 5.386085 2.507617 5.395074 6.156500 4.966576 9.356563 4.337539 7.829751 0.000000 5.844644 4.742409 5.333259 5.024177 3.446818 5.134702 5.154031 6.591236 5.665634 2.173816 3.917847 6.243369 5.896344 7.487921 6.348009 7.362116 6.475786 1.096011 3.436815 2.181111 8.637756 7.599328 4.375932 5.057806 7.036824 5.932740 2.492793 5.010365 6.677980 6.430430 6.322847 8.476677 7.059605 0.000000 4.696789 4.746078 5.564177 5.802625 3.445073 5.319597 6.834940 6.917946 6.050133 3.914782 2.175441 6.497636 7.903057 7.856754 7.235563 7.698247 8.106977 3.436755 1.096165 2.179127 8.986515 9.464413 4.431091 6.999803 7.391947 5.539544 5.009900 2.516796 5.637658 6.645304 8.758662 8.889035 7.659344 4.346630 0.000000 6.059072 5.485199 6.220039 6.199362 3.942255 5.853914 6.815667 7.627192 6.602371 3.444577 3.447544 6.997828 7.715181 8.535028 7.527766 8.284313 8.064683 2.183029 2.182845 1.096008 9.545852 9.280853 4.857660 6.849558 8.139342 6.442224 4.343392 4.357153 7.018279 7.033848 8.360189 9.597810 8.048266 2.516568 2.515851 0.000000 6.970246 6.435341 4.915473 7.024599 7.360434 4.620921 6.705975 4.113729 8.276210 7.735921 8.137326 3.434512 7.707558 2.722675 9.102185 2.181620 8.869610 8.792023 9.153408 9.455869 1.104275 10.030994 5.565916 5.875011 4.803403 8.734098 7.422838 8.127679 6.516218 3.761654 7.746651 2.515211 10.096140 9.263703 9.866690 10.360554 0.000000 7.076095 6.445541 4.912979 7.290681 7.024862 4.122366 7.063860 4.610210 8.627654 7.286433 7.657372 2.730778 8.217498 3.428030 9.590706 2.180990 9.432242 8.121357 8.462719 8.679751 1.104275 10.697767 4.817753 6.151441 5.551688 9.018495 7.102517 7.745032 6.842280 2.529635 8.303232 3.752272 10.614454 8.546441 9.116193 9.471533 1.787708 0.000000 6.645922 6.379576 4.889174 7.302521 7.178216 4.347643 7.313564 4.357715 8.500356 7.760519 7.662866 3.079857 8.492108 3.097374 9.529110 2.176797 9.548937 8.711990 8.631858 9.119753 1.107622 10.846616 5.168527 6.580771 5.191244 8.749103 7.697401 7.499769 6.233814 3.183042 8.728862 3.216023 10.470262 9.317128 9.182539 9.985881 1.780858 1.780509 0.000000 6.926347 6.417151 7.402979 4.909933 6.912632 8.611930 4.613703 7.425437 4.118730 6.770009 7.904924 9.660046 3.427375 8.622838 2.729568 9.694046 2.180840 7.644814 8.661700 8.551839 11.024977 1.104430 8.865663 5.558116 6.666977 4.827864 6.217523 8.253764 7.027745 10.601705 3.751786 8.858275 2.526718 7.812981 9.518180 9.336789 10.985873 11.593770 11.710033 0.000000 7.248119 6.432264 7.117137 4.911043 6.977064 8.229991 4.116760 7.033312 4.617577 6.618093 8.176727 9.121457 2.722788 8.063520 3.434720 9.074837 2.181435 7.546070 8.941586 8.667446 10.298285 1.104363 8.559243 4.810538 6.357451 5.571254 5.826413 8.645950 7.304965 10.027720 2.515607 8.247566 3.760493 7.566589 9.911928 9.465500 10.160608 10.784272 11.098620 1.787477 0.000000 6.918388 6.414373 7.104955 4.885844 7.250590 8.386722 4.360245 6.792279 4.349673 7.236278 8.364178 9.243808 3.096492 7.830958 3.083459 9.024011 2.178605 8.325701 9.319997 9.310689 10.230884 1.107689 8.850450 5.187132 5.911734 5.185648 6.571115 8.616379 6.782677 10.247671 3.211493 7.865813 3.187975 8.556680 10.221716 10.203585 10.038467 10.876702 10.911945 1.780685 1.781111 0.000000 0.3153253 0.2304343 0.1556894 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13164 LenP2D= 41823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.69D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.870165928665 -886.008890084067 -0.138724155402 -886.226977189071 -0.218087105005 -886.231254324692 -0.004277135621 -886.248236412831 -0.016982088139 -886.250043644529 -0.001807231698 -886.250082153020 -0.000038508490 -886.250091513462 -0.000009360442 -886.250280742418 -0.000189228956 -886.250285759234 -0.000005016816 -886.250284761619 0.000000997615 -886.250285960850 -0.000001199232 -886.250285970924 -0.000000010074 -886.250285971619 -0.000000000695 -886.250285971725 -0.000000000106 -886.250285971732 -0.000000000006 -886.250285972 16 8.826084069162e+02 -5.444128263825e+03 1.983561796576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19661530e-01 7.31247134e-01 -3.69263143e-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 8 6 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 0.000410901 -0.008086745 0.023672044 0.000837851 0.000337641 0.001073649 0.006793014 -0.006313696 -0.005803313 -0.005842554 -0.001150719 -0.000528055 -0.000979816 0.006339916 -0.000090186 -0.001883459 -0.010098975 0.001403642 -0.004816298 -0.000462256 -0.006035914 0.006368215 0.006171118 0.003496839 0.000357376 -0.003759364 0.010458321 -0.000131672 0.003168548 -0.004179329 -0.000433343 0.002463960 0.011560302 -0.001121956 -0.002542423 0.000708119 -0.000197067 0.000026996 -0.002657138 -0.000736937 0.002810090 0.000900150 0.001487683 -0.000427064 0.000881684 -0.005357578 0.003490908 -0.003877375 0.006695556 0.002049293 -0.003063903 0.000204094 -0.001659096 -0.009367122 0.000772699 -0.006224863 0.005437068 0.001094875 -0.010926844 -0.001656271 -0.010762518 0.004887750 -0.003501611 0.009792106 0.005398818 -0.003867199 0.001478188 -0.001176241 -0.000368211 -0.003082696 0.000480003 -0.001630416 0.003167650 0.001514959 -0.000403874 -0.001180428 -0.000375684 0.000229276 -0.000104906 0.002270867 -0.003285634 -0.000410493 0.001016705 -0.001779839 -0.002902293 0.009539069 0.000635875 -0.004776637 -0.002508830 -0.001522401 0.001163312 0.002217690 -0.005572843 -0.001230062 0.005592678 -0.000913423 0.005322911 0.000716441 0.002716125 0.000177687 -0.001644872 -0.005071117 0.000245896 -0.003547221 0.003850526 0.000605215 -0.005535620 -0.001231958 0.001328582 0.004052146 -0.001022776 -0.001950493 -0.003414239 -0.001688757 -0.003667000 0.001237532 0.003147005 0.002872075 -0.001269119 0.003016228 -0.000655181 -0.000017214 -0.004418706 0.001047499 0.005357957 0.000350518 0.023672044 0.004541917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.258812411060 -886.258928069995 -0.000115658934 -886.258928786643 -0.000000716648 -886.258928595533 0.000000191109 -886.259062384857 -0.000133789324 -886.259066196538 -0.000003811681 -886.259065482550 0.000000713988 -886.259066303035 -0.000000820484 -886.259066310358 -0.000000007324 -886.259066310842 -0.000000000484 -886.259066310946 -0.000000000104 -886.259066310969 -0.000000000023 -886.259066311 12 8.815425731772e+02 -5.398626979686e+03 1.961421633956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758563 -9.972098 -9.917111 -9.913562 -9.912220 -9.908435 -9.907921 -9.905801 -9.904426 -9.902406 -9.901415 -9.900067 -9.899523 -9.899244 -9.899155 -9.898191 -9.898074 -9.896861 -9.896049 -9.893838 -9.892041 -9.890509 -0.927848 -0.784011 -0.774229 -0.767747 -0.722154 -0.696655 -0.681114 -0.671891 -0.668240 -0.665183 -0.638467 -0.616930 -0.584304 -0.551193 -0.544135 -0.537446 -0.527456 -0.520508 -0.503347 -0.467388 -0.455669 -0.449512 -0.419680 -0.415753 -0.408027 -0.401615 -0.395437 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15.956488 15.953641 15.954004 15.953884 15.954686 15.954583 15.953880 15.953951 15.955626 15.954761 15.956082 15.955899 15.954762 15.954076 15.954190 15.956090 15.954344 15.956144 2.465552 1.529256 1.488167 1.491792 1.582723 1.530488 1.558615 1.606247 1.604422 1.611399 1.540397 1.510957 1.629844 1.419943 1.435919 1.460618 1.496400 1.484430 1.425364 1.201424 1.083023 1.286876 1.347725 1.291252 1.317529 1.331872 1.352288 1.355855 1.372995 1.023941 1.132568 1.189445 1.144072 1.201405 1.273588 1.242780 1.182294 1.210374 1.346769 1.150424 1.271096 1.133290 1.424948 1.394247 1.403134 1.383555 1.424154 1.779464 1.683852 1.143463 1.142479 1.155340 1.488841 1.501960 1.356995 1.346539 1.520866 1.415967 1.393885 1.458871 1.448795 1.539380 1.698659 1.165898 1.491691 1.268312 1.158027 1.239847 1.331940 1.224795 1.278539 1.160146 1.077604 1.271142 1.271126 1.288405 1.298310 1.231152 1.186682 1.209102 1.236027 1.187425 1.403486 1.064129 1.224254 1.513252 1.211801 0.983109 1.640799 1.053709 1.589977 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2.714707 2.675046 2.666187 2.623593 2.707328 2.884259 2.779065 3.124718 3.255213 2.888800 2.946245 2.968103 2.995948 5.195926 57.409564 57.408077 57.406693 57.415378 57.412237 57.406819 57.409442 57.407315 57.408105 57.400443 57.397937 57.387258 57.389758 57.399270 57.397130 57.397881 57.399977 57.397041 57.382032 57.381417 57.386556 105.843133 8.815425731772D+02 PT7487.100S 2017-12-17T06:11:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C 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 -0.477427 -0.070140 0.378339 0.362675 0.321158 -0.386415 -0.385402 -0.395859 -0.402949 -0.350551 -0.391101 -0.431059 -0.437730 -0.431467 -0.401609 0.462246 0.461891 -0.263209 -0.227178 -0.246801 -0.823961 -0.824229 0.264578 0.256751 0.271046 0.276289 0.237029 0.292818 0.351359 0.238369 0.237038 0.238993 0.234757 0.227916 0.227527 0.228126 0.226493 0.227602 0.237335 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22.39494 22.55732 22.56449 22.56758 22.57830 22.58682 22.58963 22.62580 22.63363 22.66133 22.66710 22.69209 22.69884 22.72123 22.73148 22.75878 22.78802 22.79525 22.80654 41.58462 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 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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 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 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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 1.13237 0.85936 0.94477 0.93529 1.33498 1.09182 1.00124 0.52420 0.32111 0.31757 1.17446 0.81356 0.72796 0.70769 0.89585 0.90836 0.70858 0.04395 0.10286 0.01368 1.17439 0.81387 0.75044 0.42718 0.88254 0.91157 0.79130 -0.11147 -0.21525 0.20283 1.17439 0.81386 0.74770 0.45312 0.88628 0.80265 0.89735 -0.11436 0.12071 -0.13156 1.17439 0.81379 0.75090 0.45116 0.78390 0.88399 0.91584 0.21295 -0.15074 -0.15288 1.17438 0.81395 0.75286 0.57309 0.90105 0.95149 0.76254 0.04003 0.20000 0.20855 1.17437 0.81397 0.74963 0.55928 0.92481 0.79788 0.89617 0.14299 0.19498 0.14799 1.17437 0.81396 0.74938 0.54893 0.92353 0.92210 0.77299 0.12802 0.09559 0.25910 1.17438 0.81399 0.75111 0.55718 0.89538 0.79527 0.92273 0.03672 0.20591 0.23734 1.17437 0.81397 0.75154 0.54574 0.77009 0.93110 0.91677 0.22495 0.05305 0.17283 1.17438 0.81401 0.75218 0.56010 0.75802 0.91426 0.94133 0.23353 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2.2510 -116.6714 -118.3550 -126.4812 1.2472 -0.0431 0.7378 3.8311 2.1476 -5.9787 1.2472 -0.0431 0.7378 -12.2409 -45.0820 -5.8774 -6.6627 37.6522 -14.2109 12.6883 -6.6745 -1.4701 -0.8205 -4968.7699 -3383.4665 -937.2011 29.6627 135.6369 -71.0223 244.2221 27.6342 267.4086 -1473.7999 -1063.1329 -720.6562 66.5116 -18.5397 12.6816 0 -886.2590663 6.941E-9 1.794E-5 2.8483533,1.5966619,-4.4450152,0.9272488,-0.032063,0.5485716 C01 [X(C21H20O1)] -0.2836001 0.698097 -0.4653096 @ 0.000005821 0.000019499 0.000075591 0.000010050 0.000020183 -0.000126049 0.000013398 -0.000021475 0.000014594 -0.000027690 -0.000005225 -0.000007735 -0.000026126 -0.000020865 0.000070133 -0.000004108 0.000003204 -0.000001222 -0.000001723 -0.000013665 0.000018158 -0.000000710 0.000013281 -0.000011462 0.000039053 0.000007944 0.000007722 0.000004561 -0.000006491 -0.000027347 0.000001794 0.000015429 -0.000004579 0.000004561 -0.000004716 -0.000005122 0.000032948 -0.000011416 -0.000006462 -0.000010329 -0.000001834 -0.000000697 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0.000006192 0.000007301 -0.000008894 0.000013145 268.22409999999985 AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000235614 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19903.inp" -scrdir="/scratch/" chk=000235614-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235614 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 16 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000059 0.100784 0.026729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.4037057459 260 608 260 77 77 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 42 42 42 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495910 0.000000 2.446063 1.546434 0.000000 2.473240 1.546725 2.581984 0.000000 2.413066 1.543273 2.568616 2.529585 0.000000 3.409167 2.596384 1.415327 3.811965 2.922686 0.000000 3.766140 2.600051 3.016855 1.416681 3.438097 4.126330 0.000000 3.124608 2.562563 1.421379 3.042031 3.884612 2.431198 3.175599 0.000000 2.820555 2.554743 3.838461 1.417351 3.278130 5.080671 2.432946 4.205363 0.000000 3.745976 2.569603 3.305992 3.008357 1.417684 3.446509 3.414112 4.571657 3.826545 0.000000 2.689425 2.571813 3.508629 3.713116 1.415594 3.594308 4.792744 4.830742 4.146760 2.440642 0.000000 4.570480 3.889971 2.458435 4.977448 4.333317 1.411973 5.076244 2.805559 6.286342 4.750652 4.931633 0.000000 4.891655 3.893989 4.408724 2.459261 4.635581 5.528267 1.412556 4.380138 2.810669 4.452575 5.948579 6.418313 0.000000 4.361298 3.868471 2.465023 4.418447 5.032213 2.813067 4.344178 1.409946 5.604392 5.621388 5.891830 2.427390 5.466207 0.000000 4.206350 3.862211 5.003926 2.458328 4.517380 6.269721 2.810743 5.171986 1.410229 4.775256 5.441420 7.408797 2.428349 6.508810 0.000000 4.986025 4.417747 2.875581 5.253716 5.241178 2.467611 5.197416 2.463037 6.535582 5.723238 5.959948 1.417555 6.421245 1.419065 7.541346 0.000000 5.096009 4.416403 5.262560 2.871404 5.107341 6.485094 2.465909 5.269581 2.465462 5.067621 6.250427 7.492275 1.417625 6.473144 1.419273 7.516805 0.000000 4.854304 3.871620 4.568810 4.358218 2.457802 4.419716 4.746190 5.897381 4.988903 1.411693 2.821864 5.640223 5.649900 6.859862 5.854921 6.776768 6.173967 0.000000 4.094594 3.873839 4.720965 4.870533 2.456142 4.541227 5.817119 6.103888 5.235544 2.818642 1.414104 5.799756 6.889501 7.087891 6.406257 6.983742 7.173998 2.440991 0.000000 5.000592 4.389205 5.161417 5.139345 2.846251 4.897256 5.806098 6.562660 5.599379 2.450809 2.453167 6.118519 6.770626 7.516667 6.594341 7.351633 7.148967 1.414703 1.413160 0.000000 6.435148 5.935050 4.394157 6.736718 6.720254 3.861649 6.578502 3.857983 8.012220 7.143269 7.374072 2.558329 7.720281 2.559157 8.969063 1.518771 8.863149 8.118055 8.328411 8.671673 0.000000 6.564575 5.935420 6.741387 4.390269 6.577926 7.955067 3.860928 6.641156 3.859742 6.427961 7.696269 8.907454 2.558344 7.761197 2.559256 8.850123 1.519108 7.427254 8.545397 8.433375 10.128512 0.000000 3.620630 2.809662 2.175108 4.119956 2.522392 1.094393 4.548136 3.427609 5.297241 2.924374 2.964355 2.171948 5.935890 3.907388 6.525032 3.451653 6.823785 3.628732 3.666657 3.958905 4.729323 8.303543 0.000000 4.147154 2.817509 2.690774 2.179659 3.585453 3.565783 1.095962 2.813087 3.430571 3.416754 4.980577 4.334372 2.172472 3.746458 3.906629 4.440539 3.451207 4.725489 5.956322 5.858991 5.755862 4.729790 4.067826 0.000000 3.141023 2.755278 2.184022 2.740703 4.248722 3.429882 2.861710 1.097264 3.677185 4.959190 5.238118 3.902497 3.844062 2.168491 4.480953 3.448595 4.573946 6.349098 6.571606 7.051692 4.726773 5.875934 4.341737 2.803817 0.000000 2.447337 2.720387 4.139602 2.166361 3.281142 5.307395 3.421195 4.622045 1.094618 4.099670 3.781936 6.562663 3.905236 6.022161 2.181449 6.893663 3.457651 5.128591 4.874518 5.463589 8.379443 4.739400 5.426697 4.331039 4.161567 0.000000 4.161837 2.770942 3.302852 2.766956 2.181409 3.591115 2.710143 4.354870 3.735220 1.095243 3.435932 4.767871 3.655168 5.369164 4.467025 5.569995 4.460982 2.171031 3.913768 3.438778 6.960470 5.762205 3.323483 2.600104 4.666143 4.286559 0.000000 2.262177 2.751538 3.631219 3.991717 2.163440 3.818299 5.222814 4.801870 4.286468 3.425093 1.092636 5.063040 6.389863 5.837738 5.650263 5.972305 6.597965 3.914420 2.186497 3.447769 7.354058 8.054205 3.367917 5.468446 5.155718 3.719571 4.331591 0.000000 0.991595 2.026557 2.512477 2.731574 3.271615 3.618745 3.873927 2.712467 3.082992 4.529338 3.647973 4.563639 4.941849 3.883953 4.348337 4.697447 5.161550 5.726220 5.058737 5.951329 6.079326 6.583709 4.084582 4.225840 2.554972 2.823105 4.787186 3.154275 0.000000 5.428843 4.764558 3.444980 5.920568 4.940309 2.171043 6.009335 3.902549 7.228394 5.233070 5.374614 1.097048 7.348465 3.424863 8.371168 2.175931 8.450475 5.897991 6.030939 6.273875 2.761956 9.863780 2.489281 5.221189 4.999467 7.466468 5.326760 5.553389 5.509051 0.000000 5.865067 4.770623 5.047192 3.447005 5.466798 6.048137 2.172846 4.897825 3.907815 5.103378 6.832136 6.781862 1.097202 5.786133 3.426325 6.694346 2.177009 6.232386 7.711420 7.460657 7.870715 2.763179 6.495141 2.490500 4.417306 5.002347 4.163468 7.334485 5.872809 7.668056 0.000000 5.112114 4.732259 3.452707 5.064706 6.007502 3.910049 4.875021 2.171478 6.143482 6.595516 6.888400 3.425491 5.809477 1.097052 6.904304 2.178728 6.778404 7.874181 8.125626 8.567776 2.765059 7.944387 5.004398 4.330013 2.486037 6.601587 6.264130 6.777195 4.482560 4.337301 6.033378 0.000000 4.825131 4.725620 5.958339 3.446789 5.287553 7.226812 3.907975 6.125906 2.171644 5.599889 6.030477 8.395606 3.425536 7.470991 1.097287 8.531478 2.177605 6.560808 6.927397 7.172395 9.960928 2.762495 7.437497 5.003887 5.386085 2.507617 5.395075 6.156500 4.966576 9.356563 4.337539 7.829751 0.000000 5.844644 4.742409 5.333259 5.024177 3.446818 5.134702 5.154031 6.591235 5.665634 2.173816 3.917846 6.243369 5.896343 7.487922 6.348009 7.362116 6.475786 1.096010 3.436815 2.181112 8.637756 7.599328 4.375932 5.057806 7.036824 5.932739 2.492793 5.010364 6.677980 6.430429 6.322846 8.476677 7.059605 0.000000 4.696790 4.746078 5.564177 5.802626 3.445074 5.319597 6.834941 6.917946 6.050134 3.914783 2.175441 6.497636 7.903057 7.856754 7.235563 7.698247 8.106977 3.436756 1.096166 2.179127 8.986515 9.464413 4.431092 6.999804 7.391948 5.539545 5.009901 2.516796 5.637658 6.645304 8.758663 8.889036 7.659344 4.346630 0.000000 6.059072 5.485198 6.220039 6.199361 3.942255 5.853914 6.815667 7.627191 6.602371 3.444576 3.447543 6.997827 7.715180 8.535029 7.527766 8.284313 8.064683 2.183029 2.182845 1.096008 9.545852 9.280852 4.857660 6.849558 8.139342 6.442224 4.343392 4.357152 7.018279 7.033847 8.360188 9.597810 8.048266 2.516568 2.515851 0.000000 6.970245 6.435340 4.915473 7.024598 7.360433 4.620920 6.705974 4.113728 8.276210 7.735921 8.137325 3.434512 7.707557 2.722674 9.102184 2.181619 8.869609 8.792022 9.153407 9.455868 1.104274 10.030994 5.565915 5.875010 4.803403 8.734097 7.422837 8.127678 6.516218 3.761653 7.746650 2.515211 10.096139 9.263702 9.866689 10.360554 0.000000 7.076095 6.445541 4.912978 7.290681 7.024862 4.122366 7.063860 4.610210 8.627653 7.286433 7.657372 2.730778 8.217498 3.428030 9.590706 2.180990 9.432242 8.121357 8.462719 8.679751 1.104275 10.697767 4.817753 6.151440 5.551688 9.018494 7.102517 7.745032 6.842281 2.529635 8.303232 3.752272 10.614454 8.546441 9.116193 9.471533 1.787707 0.000000 6.645921 6.379575 4.889173 7.302521 7.178215 4.347643 7.313563 4.357715 8.500356 7.760519 7.662865 3.079857 8.492108 3.097373 9.529110 2.176797 9.548936 8.711990 8.631857 9.119752 1.107622 10.846616 5.168526 6.580770 5.191244 8.749103 7.697401 7.499769 6.233814 3.183041 8.728862 3.216023 10.470262 9.317127 9.182539 9.985880 1.780857 1.780509 0.000000 6.926348 6.417152 7.402979 4.909933 6.912631 8.611930 4.613703 7.425437 4.118729 6.770008 7.904925 9.660046 3.427375 8.622838 2.729568 9.694046 2.180840 7.644814 8.661699 8.551839 11.024976 1.104430 8.865663 5.558116 6.666977 4.827864 6.217523 8.253764 7.027745 10.601705 3.751786 8.858275 2.526717 7.812981 9.518181 9.336789 10.985872 11.593770 11.710033 0.000000 7.248119 6.432263 7.117136 4.911042 6.977063 8.229990 4.116759 7.033311 4.617576 6.618092 8.176727 9.121457 2.722787 8.063520 3.434719 9.074836 2.181434 7.546069 8.941585 8.667446 10.298284 1.104363 8.559242 4.810538 6.357450 5.571253 5.826412 8.645949 7.304965 10.027719 2.515607 8.247566 3.760493 7.566588 9.911928 9.465499 10.160607 10.784271 11.098619 1.787477 0.000000 6.918388 6.414373 7.104955 4.885843 7.250590 8.386722 4.360245 6.792279 4.349672 7.236278 8.364178 9.243808 3.096492 7.830957 3.083459 9.024010 2.178605 8.325701 9.319997 9.310689 10.230883 1.107690 8.850449 5.187132 5.911733 5.185647 6.571115 8.616379 6.782676 10.247670 3.211493 7.865812 3.187975 8.556680 10.221717 10.203584 10.038466 10.876702 10.911945 1.780686 1.781112 0.000000 C21H20O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,20,18,19,10,11,12,14,13,15,6,8,7,9,16,17,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s9;s12s14;s13s15;s10;s11;s18s19;s16;s17;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3153252 0.2304343 0.1556894 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= 14878 NPrTT= 75988 LenC2= 13164 LenP2D= 41823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.69D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.904215787995 -886.026776271724 -0.122560483729 -886.227140782786 -0.200364511062 -886.232915685335 -0.005774902549 -886.256627342302 -0.023711656967 -886.259078830301 -0.002451488000 -886.259139568253 -0.000060737952 -886.259151270012 -0.000011701759 -886.259045085517 0.000106184495 -886.259050495369 -0.000005409852 -886.259049135171 0.000001360198 -886.259050782598 -0.000001647427 -886.259050800012 -0.000000017414 -886.259050801028 -0.000000001016 -886.259050801323 -0.000000000295 -886.259050801369 -0.000000000046 -886.259050801 16 8.815427265653e+02 -5.398627146249e+03 1.961421663136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.30D+02 6.89D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.42D+01 1.41D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.29D-01 4.60D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.11D-05 9.03D-04. 85 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.54D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.73D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.45D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.842 7.056 247.422 -6.284 5.516 175.215 410.627 21.503 447.786 -20.878 25.061 370.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6424.700S 2017-12-17T06:38:42.000+01:00 -18.75856 -9.97209 -9.91711 -9.91357 -9.91222 -9.90843 -9.90790 -9.90580 -9.90442 -9.90241 -9.90142 -9.90007 -9.89953 -9.89925 -9.89916 -9.89819 -9.89807 -9.89685 -9.89604 -9.89384 -9.89204 -9.89051 -0.92785 -0.78401 -0.77423 -0.76775 -0.72215 -0.69666 -0.68111 -0.67189 -0.66824 -0.66518 -0.63847 -0.61693 -0.58430 -0.55120 -0.54414 -0.53745 -0.52746 -0.52051 -0.50335 -0.46739 -0.45567 -0.44951 -0.41968 -0.41575 -0.40803 -0.40162 -0.39544 -0.38731 -0.38043 -0.37427 -0.37177 -0.37159 -0.36861 -0.36580 -0.36521 -0.36169 -0.33936 -0.33685 -0.32614 -0.31487 -0.31251 -0.30832 -0.30235 -0.30030 -0.29818 -0.28960 -0.28712 -0.27291 -0.23509 -0.22740 -0.22127 -0.21658 -0.21473 -0.21000 -0.20361 -0.04583 -0.04096 -0.03807 -0.03383 -0.02479 -0.02379 0.05766 0.07823 0.08965 0.09166 0.09564 0.09996 0.10175 0.10457 0.10708 0.13098 0.13642 0.13751 0.14324 0.14869 0.15028 0.15258 0.15582 0.15956 0.16248 0.16511 0.17100 0.17405 0.17666 0.17950 0.18365 0.18496 0.20032 0.20089 0.20668 0.21107 0.22474 0.22858 0.23282 0.23746 0.24795 0.24995 0.25466 0.26121 0.26597 0.27354 0.27934 0.28436 0.29027 0.29694 0.30660 0.31473 0.31847 0.32491 0.32974 0.33236 0.34256 0.34653 0.34753 0.35687 0.36109 0.36415 0.36568 0.36947 0.37161 0.37921 0.38358 0.38842 0.39256 0.39541 0.39932 0.40571 0.40853 0.41196 0.41782 0.42119 0.42837 0.43269 0.43702 0.44585 0.44990 0.45170 0.46229 0.46986 0.47524 0.48512 0.49105 0.50437 0.51438 0.51909 0.53695 0.53830 0.54865 0.56227 0.57206 0.58312 0.58509 0.60504 0.61965 0.63106 0.63462 0.63767 0.64431 0.64862 0.66209 0.66848 0.67796 0.68920 0.70222 0.72095 0.73764 0.75624 0.77580 0.77798 0.79211 0.80689 0.83039 0.86522 0.88169 0.89023 0.89752 0.90292 0.91457 0.92888 0.93760 0.94495 0.95500 0.96908 0.98893 0.99834 1.01533 1.02328 1.02610 1.03430 1.04845 1.05641 1.06621 1.07059 1.08672 1.09114 1.10008 1.11159 1.12049 1.15078 1.17704 1.20337 1.21933 1.24480 1.25550 1.25948 1.27761 1.28936 1.33879 1.37912 1.39443 1.42189 1.44092 1.50215 1.50598 1.53495 1.82321 22.29260 22.38898 22.39494 22.55732 22.56450 22.56758 22.57831 22.58682 22.58963 22.62580 22.63363 22.66133 22.66710 22.69209 22.69884 22.72124 22.73148 22.75878 22.78802 22.79525 22.80654 41.58461 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 O C 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 -0.462730 -0.096887 0.372402 0.350354 0.316535 -0.377841 -0.402337 -0.387892 -0.390165 -0.354585 -0.388840 -0.409147 -0.412227 -0.416922 -0.381738 0.439147 0.434749 -0.248983 -0.228244 -0.242236 -0.808582 -0.808744 0.258145 0.263726 0.261090 0.274628 0.249474 0.287903 0.348113 0.230008 0.229729 0.231639 0.227163 0.223202 0.223697 0.224715 0.224718 0.226004 0.236823 0.225663 0.224530 0.233946 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 C C C C C C C C C C C C C C C C C C C C C -0.114617 -0.096887 0.372402 0.350354 0.316535 -0.119695 -0.138611 -0.126802 -0.115537 -0.105111 -0.100937 -0.179139 -0.182498 -0.185284 -0.154575 0.439147 0.434749 -0.025781 -0.004548 -0.017521 -0.121038 -0.124605 0.00000 2.47840264e-01 -7.84107102e-01 -3.29179839e-01 2.54841728e+02 7.05583644e+00 2.47421585e+02 -6.28413323e+00 5.51571828e+00 1.75214824e+02 -39.7678 -8.3376 -5.8079 -0.0004 0.0002 0.0008 5.2966 21.8359 36.1509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.7051 20.6286 36.0832 41.4111 44.6614 58.7588 62.0523 69.8485 146.1353 155.6509 206.1415 224.8840 247.1117 249.2156 267.9865 275.9387 311.5768 343.7818 355.1976 366.8240 379.3954 403.2776 404.7370 412.2805 463.7016 485.6782 525.2235 567.1509 571.0547 592.5258 616.6312 635.5490 637.2079 658.1648 705.1926 730.0177 732.5824 757.6040 788.4536 792.0598 821.2150 827.6049 851.5217 859.4551 860.3135 889.0762 901.0593 937.0167 948.8916 964.2281 966.5297 978.2316 984.2151 984.8653 987.9132 989.0180 990.3838 1000.6067 1014.5578 1015.6714 1029.2407 1046.7434 1047.1173 1085.3550 1123.1425 1128.6239 1147.4586 1162.0867 1171.1224 1190.0412 1192.2738 1199.4161 1214.2718 1223.1532 1226.2063 1292.7117 1306.2086 1314.0627 1322.0554 1361.4406 1368.9896 1380.4021 1396.5846 1396.7957 1402.5523 1406.7248 1433.0562 1470.3921 1471.4559 1473.0308 1473.4205 1481.4235 1501.5018 1503.4998 1576.3377 1581.5941 1590.8595 1611.2544 1621.0163 1622.2814 2973.5265 2974.5778 3054.5852 3055.8927 3083.7450 3084.8767 3109.6567 3114.6705 3119.3164 3120.9408 3121.1515 3131.7132 3133.7289 3140.8318 3145.4641 3157.5629 3158.7186 3159.2024 3180.6954 3553.7263 1.0155 3.7785 3.0307 1.4339 2.3019 3.9324 4.0141 3.8908 4.2357 4.1456 3.8520 3.3738 3.8158 4.3799 1.8271 2.7290 3.7630 4.3470 3.0859 4.0269 3.2469 2.8612 2.8651 2.9482 3.8452 3.8073 3.2228 3.6614 4.2237 4.3645 6.4082 6.9426 6.8524 5.8938 1.8520 3.3622 3.1513 2.0477 3.6315 4.4125 1.6192 1.4987 1.2514 1.2514 1.2493 3.1267 3.1733 2.2164 2.5921 1.5866 1.3264 1.3744 1.3685 1.4035 1.4125 1.4508 5.8964 1.3307 2.9161 2.8429 2.2250 1.5590 1.5645 1.5953 1.3292 1.3245 2.4986 2.4350 1.0721 1.1738 1.1592 1.1339 4.0949 2.6882 2.6720 1.7319 1.3025 1.2991 1.3633 5.0794 5.9036 8.7746 1.2251 1.2245 3.2974 3.0933 2.2201 1.0946 1.0930 1.0542 1.0556 2.2437 2.5953 2.5465 5.9571 6.3015 6.2873 6.0478 6.3226 6.3712 1.0387 1.0387 1.0948 1.0949 1.0997 1.0998 1.0868 1.0876 1.0892 1.0878 1.0859 1.0887 1.0961 1.0954 1.0938 1.0945 1.0946 1.0992 1.0948 1.0659 0.0009 0.0009 0.0023 0.0014 0.0027 0.0080 0.0091 0.0112 0.0533 0.0592 0.0964 0.1005 0.1373 0.1603 0.0773 0.1224 0.2152 0.3027 0.2294 0.3193 0.2754 0.2742 0.2765 0.2953 0.4871 0.5291 0.5238 0.6939 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