Gaussian 09 GINC-KIMIK2031 CBGUSER 000268663 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31262.inp" -scrdir="/scratch/" chk=000268663.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 000268663 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 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 13 13 16 16 17 17 18 18 19 19 20 5 14 14 15 15 35 36 6 7 8 9 13 21 10 22 23 11 24 25 14 15 26 12 27 28 12 29 30 31 32 16 17 18 33 19 34 20 37 20 38 39 1.4965 1.364 1.2046 1.2186 1.3883 1.01 1.0127 1.5682 1.5271 1.5349 1.545 1.5083 1.1274 1.5349 1.1084 1.1091 1.533 1.1085 1.1087 1.5276 1.5274 1.1217 1.5334 1.1055 1.1104 1.5338 1.11 1.1054 1.1062 1.1062 1.4031 1.4043 1.398 1.0895 1.3967 1.0896 1.3978 1.0894 1.3989 1.0895 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 15 35 1 1 1 6 6 7 5 5 5 9 9 13 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 14 14 15 7 7 7 12 12 27 8 8 8 12 12 29 10 10 10 11 11 31 6 6 16 1 1 2 3 3 4 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 35 36 36 6 7 8 7 8 8 9 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 15 26 15 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 16 17 17 2 9 9 4 9 9 18 33 33 19 34 34 20 37 37 20 38 38 19 39 39 111.7484 119.5608 122.5394 116.3742 104.3452 105.061 106.4524 115.9704 110.6769 113.2931 104.4824 114.2977 108.703 112.1146 108.5297 108.5149 111.9481 108.993 110.268 110.3856 108.9234 106.1615 111.7189 110.3288 109.1535 109.9021 109.8246 105.7352 104.6379 112.2567 110.8451 111.6291 109.5994 107.8703 111.8482 109.6686 108.9582 110.3227 109.5058 106.3773 111.0331 109.2499 109.8943 109.6937 110.444 106.4113 110.3503 109.9316 110.2277 109.9808 110.202 106.0635 119.0918 121.4883 119.4189 121.2997 110.7242 127.9757 121.2184 123.563 115.1825 120.1876 120.2438 119.5674 120.1777 120.246 119.5743 120.2256 119.7706 120.0036 120.2394 119.806 119.9546 119.7507 120.1492 120.1001 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 5 5 35 35 36 36 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 15 15 26 26 6 6 14 14 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 6 6 17 17 6 6 16 16 13 13 33 33 13 13 34 34 16 16 37 37 17 17 38 38 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 8 2 9 3 9 3 9 9 13 21 9 13 21 9 13 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 15 26 14 15 26 14 15 26 16 17 16 17 16 17 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 3 4 3 4 3 4 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 -15.2613 -137.7338 101.8385 -176.2596 3.9479 -4.9631 177.1478 -170.3581 11.7527 19.924 -102.9787 135.6435 134.9421 12.0393 -109.3384 -94.2166 142.8807 21.5029 -65.7533 171.8433 55.6818 179.635 57.2315 -58.93 50.0429 -72.3606 171.4779 63.7345 -58.8361 -174.6107 176.5385 53.9678 -61.8067 -51.2342 -173.8048 70.4206 -17.7496 103.4834 -135.8117 106.5615 -132.2055 -11.5006 -133.59 -12.357 108.3479 -110.0635 70.2972 131.275 -48.3642 11.4179 -168.2214 -52.9015 -175.6315 68.3037 68.7046 -54.0253 -170.0902 -175.1079 62.1621 -53.9027 54.8582 -66.2537 177.3466 177.6724 56.5604 -59.8393 -66.4084 172.4797 56.08 9.2787 -170.4964 -112.3679 67.857 128.1865 -51.5886 8.9808 -173.1856 126.1105 -56.0559 -113.4262 64.4074 56.855 178.3332 -65.0965 179.2119 -59.3099 57.2604 -64.0329 57.4453 174.0156 -57.7396 -179.1885 64.2271 63.111 -58.338 -174.9224 -179.909 58.6421 -57.9423 -179.6185 -0.0195 0.0283 179.6273 179.5436 -0.9717 -0.0945 179.3902 0.0546 179.8937 -179.5471 0.292 0.0781 -179.9377 -179.4101 0.5741 -0.0715 179.8724 -179.9102 0.0336 0.0051 -179.9387 -179.979 0.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11512 LenP2D= 37629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00377 0.00496 0.00531 0.00608 0.00667 0.00709 0.01561 0.01588 0.01848 0.01865 0.01937 0.02054 0.02081 0.02092 0.02107 0.02112 0.02116 0.02118 0.02120 0.02906 0.03508 0.03585 0.03728 0.03794 0.03834 0.04151 0.04476 0.04790 0.04827 0.04947 0.05071 0.05304 0.05444 0.05480 0.05810 0.06083 0.06563 0.06804 0.07991 0.08028 0.08160 0.08284 0.08313 0.08394 0.08850 0.11313 0.11590 0.12015 0.12215 0.14247 0.15249 0.15450 0.15988 0.16000 0.16000 0.16000 0.16007 0.16029 0.16297 0.17623 0.19787 0.21766 0.21997 0.22009 0.23424 0.23586 0.24980 0.25017 0.25730 0.26051 0.26704 0.27001 0.27772 0.28098 0.28258 0.29058 0.29315 0.29602 0.30106 0.30649 0.31028 0.31563 0.32220 0.32567 0.32620 0.32740 0.32768 0.32880 0.33011 0.33036 0.33046 0.33086 0.33105 0.34860 0.34873 0.34885 0.34949 0.35058 0.41606 0.41668 0.45195 0.45230 0.45748 0.45929 0.46111 0.46437 0.47310 0.49423 0.83609 0.99431 RFO step: Lambda=-5.66344737D-07. 1 2 3 0.00175684 0.00000153 0.00000000 0.00000207 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.90073 2.61481 2.36597 2.38960 2.59757 1.92630 1.93791 2.99322 2.90341 2.92420 2.92358 2.88230 2.08866 2.92498 2.09535 2.08602 2.91960 2.09069 2.09603 2.89992 2.94980 2.09009 2.92263 2.09131 2.09170 2.92175 2.09187 2.09112 2.09132 2.09819 2.67875 2.68489 2.67065 2.07308 2.66859 2.07358 2.67083 2.07070 2.67290 2.07082 2.07034 1.92675 2.07489 2.10048 2.10278 1.81341 1.85261 1.86342 2.03671 1.93761 1.94486 1.80611 2.01210 1.88317 1.97739 1.88448 1.89440 1.96218 1.87664 1.91622 1.91858 1.92699 1.85977 1.96542 1.92002 1.86811 1.93810 1.91092 1.85672 1.85037 1.98769 1.94625 1.95456 1.87997 1.84397 1.95269 1.90478 1.90023 1.92775 1.90653 1.86982 1.93612 1.90655 1.90935 1.90966 1.93007 1.87082 1.93207 1.92109 1.91188 1.92339 1.90893 1.86524 2.08600 2.13184 2.06533 2.14801 1.92467 2.21050 2.16450 2.13195 1.98609 2.11282 2.08088 2.08938 2.10866 2.09740 2.07711 2.09565 2.09210 2.09541 2.09888 2.09009 2.09421 2.08503 2.09958 2.09856 -0.35712 -2.51443 1.69215 -3.00133 0.14007 -0.00160 -3.10525 -3.03601 0.14354 0.41966 -1.74919 2.41387 2.45176 0.28291 -1.83722 -1.57736 2.53697 0.41685 -1.11740 3.05171 1.03507 -3.12774 1.04137 -0.97528 0.90484 -1.20923 3.05731 1.09236 -1.07966 -3.08998 3.05787 0.88585 -1.12447 -0.92324 -3.09525 1.17761 -0.34781 1.80914 -2.38920 1.84349 -2.28274 -0.19790 -2.34108 -0.18413 1.90071 -1.86048 1.27511 2.34653 -0.80107 0.25356 -2.89403 -0.93922 -3.07799 1.16969 1.15065 -0.98812 -3.02362 -3.08566 1.05876 -0.97674 0.96226 -1.14421 3.09610 3.12430 1.01782 -1.02504 -1.11377 3.06294 1.02007 0.14270 -2.99909 -2.03491 1.10649 2.22810 -0.91368 0.26761 -2.91114 2.36695 -0.81180 -1.87430 1.23014 0.96681 3.09749 -1.13967 3.09243 -1.06007 0.98595 -1.13844 0.99224 3.03827 -0.97411 -3.10345 1.13412 1.13052 -0.99882 -3.04444 -3.09586 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-0.00013 -0.00002 0.00021 0.00025 0.00036 -0.00027 -0.00026 -0.00040 -0.00028 -0.00028 -0.00042 0.00009 0.00010 -0.00004 0.00032 0.00024 0.00021 0.00013 -0.00020 -0.00003 -0.00009 0.00008 -0.00018 -0.00008 -0.00009 0.00000 -0.00007 -0.00003 -0.00023 -0.00020 0.00001 0.00012 -0.00008 0.00003 0.00011 0.00000 0.00007 -0.00004 2.90094 2.61522 2.36624 2.38987 2.59757 1.92646 1.93796 2.99317 2.90345 2.92417 2.92384 2.88226 2.08847 2.92497 2.09533 2.08605 2.91955 2.09066 2.09602 2.90019 2.94969 2.08991 2.92270 2.09132 2.09169 2.92182 2.09188 2.09111 2.09126 2.09832 2.67875 2.68495 2.67066 2.07318 2.66857 2.07369 2.67089 2.07073 2.67298 2.07085 2.07040 1.92668 2.07497 2.10017 2.10300 1.81375 1.85261 1.86345 2.03631 1.93762 1.94493 1.80651 2.01210 1.88287 1.97713 1.88465 1.89440 1.96224 1.87644 1.91609 1.91863 1.92713 1.85986 1.96537 1.92007 1.86783 1.93832 1.91085 1.85686 1.85042 1.98789 1.94688 1.95389 1.87973 1.84397 1.95262 1.90451 1.90014 1.92791 1.90660 1.87002 1.93604 1.90655 1.90904 1.90970 1.93019 1.87104 1.93205 1.92107 1.91183 1.92345 1.90885 1.86536 2.08591 2.13192 2.06533 2.14805 1.92484 2.21030 2.16471 2.13227 1.98558 2.11284 2.08083 2.08941 2.10866 2.09748 2.07703 2.09562 2.09208 2.09546 2.09887 2.09005 2.09426 2.08504 2.09956 2.09857 -0.35610 -2.51312 1.69336 -3.00137 0.14027 -0.00130 -3.10557 -3.03567 0.14324 0.41793 -1.75089 2.41239 2.45005 0.28123 -1.83867 -1.57931 2.53505 0.41515 -1.11763 3.05152 1.03496 -3.12818 1.04098 -0.97559 0.90469 -1.20934 3.05728 1.09246 -1.07984 -3.09019 3.05839 0.88609 -1.12427 -0.92320 -3.09550 1.17733 -0.34589 1.81038 -2.38736 1.84553 -2.28138 -0.19594 -2.33908 -0.18281 1.90264 -1.86079 1.27491 2.34589 -0.80160 0.25287 -2.89462 -0.93908 -3.07782 1.16981 1.15060 -0.98814 -3.02369 -3.08549 1.05896 -0.97659 0.96242 -1.14407 3.09616 3.12465 1.01816 -1.02480 -1.11317 3.06353 1.02057 0.14128 -3.00027 -2.03619 1.10545 2.22733 -0.91421 0.26784 -2.91029 2.36690 -0.81123 -1.87499 1.23007 0.96691 3.09763 -1.13942 3.09226 -1.06021 0.98593 -1.13823 0.99249 3.03863 -0.97438 -3.10371 1.13371 1.13023 -0.99909 -3.04486 -3.09577 1.05809 -0.98767 3.13656 -0.02025 0.00063 3.12701 -3.13684 -0.00091 -0.00108 3.13486 -0.00078 3.13369 -3.12708 0.00738 0.00167 -3.14152 -3.13432 0.00567 0.00134 3.13832 -3.13311 0.00387 -0.00179 -3.13877 3.14141 0.00443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000036 0.006428 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.124761e-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 1 1 2 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 13 13 16 16 17 17 18 18 19 19 20 5 14 14 15 15 35 36 6 7 8 9 13 21 10 22 23 11 24 25 14 15 26 12 27 28 12 29 30 31 32 16 17 18 33 19 34 20 37 20 38 39 1.535 1.3837 1.252 1.2645 1.3746 1.0194 1.0255 1.5839 1.5364 1.5474 1.5471 1.5252 1.1053 1.5478 1.1088 1.1039 1.545 1.1063 1.1092 1.5346 1.561 1.106 1.5466 1.1067 1.1069 1.5461 1.107 1.1066 1.1067 1.1103 1.4175 1.4208 1.4132 1.097 1.4122 1.0973 1.4133 1.0958 1.4144 1.0958 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 15 35 1 1 1 6 6 7 5 5 5 9 9 13 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 14 14 15 7 7 7 12 12 27 8 8 8 12 12 29 10 10 10 11 11 31 6 6 16 1 1 2 3 3 4 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 35 36 36 6 7 8 7 8 8 9 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 15 26 15 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 16 17 17 2 9 9 4 9 9 18 33 33 19 34 34 20 37 37 20 38 38 19 39 39 110.3947 118.8823 120.3484 120.4806 103.901 106.1465 106.7661 116.6951 111.0169 111.4321 103.4826 115.2848 107.8978 113.2961 107.9727 108.541 112.4248 107.5235 109.7914 109.9268 110.4084 106.5572 112.6104 110.0091 107.0351 111.0451 109.4879 106.3824 106.0181 113.8864 111.512 111.9879 107.7142 105.6516 111.8808 109.1358 108.875 110.452 109.2363 107.1325 110.9313 109.2372 109.3978 109.4153 110.5847 107.1901 110.6996 110.0705 109.5429 110.2022 109.3739 106.8701 119.5191 122.1456 118.3344 123.072 110.2754 126.6526 124.0167 122.152 113.7944 121.0558 119.2258 119.7128 120.8173 120.1724 119.0096 120.0718 119.8686 120.0583 120.257 119.7536 119.9893 119.4636 120.297 120.2388 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 14 5 5 35 35 36 36 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 15 15 26 26 6 6 14 14 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 6 6 17 17 6 6 16 16 13 13 33 33 13 13 34 34 16 16 37 37 17 17 38 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 8 2 9 3 9 3 9 9 13 21 9 13 21 9 13 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 15 26 14 15 26 14 15 26 16 17 16 17 16 17 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 3 4 3 4 3 4 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 -20.4617 -144.066 96.9532 -171.9637 8.0256 -0.0919 -177.9174 -173.9503 8.2242 24.0448 -100.2213 138.3046 140.4754 16.2093 -105.2648 -90.376 145.3579 23.8838 -64.0222 174.8502 59.305 -179.2064 59.666 -55.8792 51.8438 -69.2838 175.1709 62.5876 -61.8597 -177.0429 175.203 50.7556 -64.4276 -52.8976 -177.3449 67.4718 -19.9279 103.6563 -136.8911 105.6244 -130.7914 -11.3388 -134.1339 -10.5497 108.9029 -106.5978 73.0583 134.4461 -45.8978 14.528 -165.8158 -53.8136 -176.3558 67.0184 65.9272 -56.615 -173.2408 -176.7951 60.6627 -55.9631 55.1333 -65.5587 177.3936 179.009 58.317 -58.7307 -63.8146 175.4934 58.4456 8.1759 -171.8353 -116.5917 63.3971 127.6609 -52.3503 15.3328 -166.796 135.6164 -46.5124 -107.3894 70.4818 55.3942 177.4733 -65.2981 177.1832 -60.7377 56.491 -65.2278 56.8512 174.0799 -55.8126 -177.8145 64.98 64.7739 -57.228 -174.4334 -177.3795 60.6186 -56.5869 179.6932 -1.174 0.0239 179.1568 -179.7165 -0.0504 -0.0564 179.6096 -0.0346 179.5515 -179.1632 0.4229 0.0998 -179.9941 -179.5701 0.336 0.0762 179.8056 -179.5091 0.2203 -0.1087 -179.8382 179.9855 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240199 0.000000 4.108553 4.273988 0.000000 4.107624 3.044635 2.272850 0.000000 1.496473 3.509933 3.707664 4.507429 0.000000 2.421035 3.606588 2.823233 3.807625 1.568159 0.000000 2.399799 4.529638 5.144157 5.961251 1.527081 2.624579 0.000000 2.428226 4.259078 3.547001 4.689920 1.534865 2.552387 2.557632 0.000000 2.380917 2.459497 2.424021 2.462673 2.461272 1.544977 3.728979 3.293645 0.000000 2.936615 5.099763 6.169169 6.856930 2.537761 3.974771 1.534943 2.961116 4.877554 0.000000 2.942707 4.842115 4.933755 5.788119 2.539133 3.924988 2.969264 1.532968 4.546563 2.517872 0.000000 3.532045 5.677810 6.066229 6.993568 2.960214 4.438183 2.541496 2.527908 5.348378 1.533400 1.533802 0.000000 3.382075 4.456164 4.012791 4.883819 2.584699 1.508318 2.872009 3.815382 2.533086 4.399326 5.055027 5.189648 0.000000 1.363979 1.204552 3.519647 2.965020 2.369070 2.431761 3.506881 3.236343 1.527628 4.275364 4.041198 4.834506 3.399835 0.000000 3.412318 3.149673 1.218575 1.388269 3.410723 2.550978 4.868154 3.617952 1.527401 5.891590 4.914873 6.017203 3.721295 2.527190 0.000000 4.646140 5.811999 4.531966 5.814235 3.576322 2.510314 3.658074 4.518608 3.681318 5.162189 5.799267 5.809576 1.403102 4.728446 4.565089 0.000000 3.567181 4.314227 5.029442 5.364257 3.264681 2.541647 3.246803 4.725298 3.029373 4.646836 5.756012 5.749404 1.404341 3.500361 4.450756 2.424168 0.000000 5.736518 6.805965 5.833607 6.965834 4.773366 3.800659 4.555311 5.823698 4.832651 6.008131 7.009137 6.824143 2.428100 5.808148 5.801856 1.397982 2.795893 0.000000 4.904817 5.583319 6.225704 6.594097 4.544437 3.820350 4.232862 5.984469 4.356218 5.572704 6.973013 6.773058 2.427973 4.862020 5.711004 2.795688 1.396732 2.418908 0.000000 5.846954 6.713147 6.570817 7.307768 5.172322 4.315246 4.801321 6.454077 5.108943 6.192149 7.528143 7.257845 2.807161 5.866684 6.291761 2.423946 2.423965 1.397778 1.398856 0.000000 3.278432 4.424392 2.271770 3.903750 2.205420 1.127368 3.278351 2.541241 2.182879 4.546491 4.057741 4.690669 2.150798 3.278227 2.519518 2.563493 3.441302 3.956781 4.572353 4.780291 0.000000 3.371704 5.452714 5.334655 6.498814 2.159244 2.848638 1.108422 2.900735 4.235117 2.184020 3.453040 2.870479 2.828992 4.348475 5.271510 3.173421 3.453656 4.003355 4.228665 4.467720 3.216907 0.000000 2.601167 4.418105 5.611385 6.155378 2.176127 2.881951 1.109107 3.508925 3.797264 2.165726 3.947924 3.489932 2.683873 3.514353 5.154681 3.601507 2.566655 4.253547 3.424124 4.183444 3.760835 1.772877 0.000000 2.662649 3.952589 2.794168 3.860222 2.183307 2.749174 3.509497 1.108529 3.028698 3.957620 2.176186 3.489056 4.209169 3.053113 2.915421 4.960757 5.141266 6.328983 6.470190 6.980504 2.588242 3.904230 4.334328 0.000000 3.397569 5.220899 3.668220 5.258985 2.168338 2.794905 2.888274 1.108703 3.841078 3.413646 2.175323 2.826864 3.877672 4.125524 4.046629 4.232035 4.996809 5.531284 6.134393 6.363333 2.401428 2.795453 3.905572 1.767673 0.000000 3.179116 2.787114 3.084067 2.760881 3.338452 2.208763 4.366289 4.355153 1.121734 5.619364 5.598351 6.276548 2.547666 2.177511 2.154708 3.656679 2.691795 4.576061 3.849124 4.657550 2.871957 4.820614 4.177291 4.145424 4.832331 0.000000 3.933192 6.038049 7.144885 7.885284 3.488526 4.787425 2.172665 3.967553 5.792649 1.105508 3.482859 2.179671 4.935175 5.238543 6.887117 5.541197 5.056150 6.181016 5.751658 6.279523 5.354122 2.480114 2.510464 5.008565 4.246889 6.435702 0.000000 2.638236 4.562051 6.395379 6.712785 2.844755 4.302546 2.167124 3.374523 4.881346 1.110382 2.790539 2.172857 4.800610 3.959745 5.933324 5.776006 4.820696 6.616082 5.802727 6.631301 5.029375 3.088452 2.447858 4.185011 4.090356 5.586569 1.774071 0.000000 2.628517 4.246725 5.155775 5.561389 2.830810 4.239200 3.361474 2.168868 4.522147 2.785512 1.109970 2.175322 5.411786 3.680000 4.913605 6.356335 5.914485 7.552106 7.184451 7.918059 4.562638 4.105485 4.141785 2.482372 3.086804 5.547620 3.795223 2.597721 0.000000 3.940413 5.658847 5.244667 6.240104 3.494399 4.722096 3.983605 2.173753 5.312372 3.483693 1.105412 2.181494 5.924383 4.908002 5.413766 6.544564 6.743803 7.794589 7.961755 8.431307 4.637305 4.303283 5.007976 2.511213 2.485990 6.407331 4.333507 3.795348 1.774059 0.000000 4.299006 6.322653 7.020221 7.817231 3.973928 5.494067 3.497461 3.487737 6.299947 2.175211 2.176194 1.106217 6.243294 5.618253 6.939539 6.888741 6.703998 7.858268 7.697222 8.228001 5.771776 3.866843 4.320333 4.328821 3.826474 7.232589 2.514010 2.491935 2.501499 2.512639 0.000000 4.279541 6.474799 6.235180 7.476021 3.360520 4.634941 2.836794 2.813267 5.766087 2.178985 2.179011 1.106206 5.267834 5.515636 6.371287 5.622263 5.989084 6.593939 6.908764 7.182021 4.687128 2.722318 3.850858 3.826546 2.661108 6.677062 2.505475 3.092338 3.094296 2.511566 1.767657 0.000000 4.995910 6.255094 4.209388 5.859156 3.747487 2.711542 3.991621 4.330463 3.965550 5.411533 5.670887 5.778993 2.166961 5.116514 4.531980 1.089523 3.415168 2.155129 3.885162 3.407535 2.293520 3.365983 4.214951 4.713852 3.813934 4.132307 5.842301 6.132688 6.357458 6.261067 6.874185 5.448379 0.000000 3.020689 3.479776 5.123868 5.044672 3.193310 2.762720 3.284373 4.701249 2.821103 4.488666 5.582955 5.658678 2.168204 2.858327 4.331192 3.415091 1.089648 3.885476 2.154184 3.407851 3.829014 3.814648 2.512263 5.043913 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6.275241 6.688559 4.638963 3.873955 4.413075 6.099130 4.429200 5.752766 7.124697 6.975922 2.463440 4.943670 5.802069 2.817236 1.412156 2.442287 0.000000 5.900343 6.858156 6.628051 7.448665 5.254806 4.377688 4.926374 6.567674 5.203547 6.324151 7.671310 7.435820 2.852735 5.961439 6.410592 2.448787 2.451069 1.413343 1.414440 0.000000 3.304837 4.460777 2.337148 3.915052 2.192382 1.105271 3.253119 2.560820 2.161105 4.550517 4.089284 4.727948 2.149446 3.283898 2.558030 2.597784 3.452608 4.005212 4.604989 4.830356 0.000000 3.416774 5.601705 5.373863 6.464663 2.148473 2.876653 1.108810 2.836888 4.272665 2.189772 3.419144 2.861198 2.963112 4.422674 5.302973 3.235625 3.706615 4.131671 4.509415 4.695467 3.166350 0.000000 2.674164 4.664538 5.712227 6.204647 2.174315 2.882017 1.103874 3.501986 3.873952 2.192243 3.981843 3.520062 2.694562 3.656640 5.251773 3.517860 2.724418 4.203758 3.563206 4.226617 3.697043 1.773585 0.000000 2.722263 3.944083 2.898136 3.694866 2.188626 2.746334 3.504784 1.106346 2.958326 3.982362 2.199680 3.515180 4.232013 3.025214 2.866594 4.998179 5.190529 6.385238 6.535507 7.051403 2.581898 3.833040 4.337789 0.000000 3.428988 5.249607 3.774363 5.169590 2.151838 2.812980 2.816216 1.109171 3.813300 3.370898 2.181882 2.816733 3.931921 4.120429 4.052612 4.291320 5.082753 5.611851 6.237670 6.466537 2.425717 2.652974 3.822719 1.773831 0.000000 3.160871 2.771763 3.061774 2.765533 3.337211 2.207194 4.443259 4.320862 1.106026 5.677511 5.574783 6.306516 2.593663 2.147335 2.142770 3.752682 2.738023 4.706130 3.940591 4.787483 2.850643 4.911980 4.288103 4.060886 4.810532 0.000000 3.978711 6.211016 7.268868 7.850833 3.508205 4.825666 2.177965 3.971009 5.840628 1.106672 3.508870 2.193805 5.018355 5.323435 6.954674 5.557539 5.245123 6.233321 5.954962 6.417401 5.344374 2.493513 2.524486 5.025036 4.188841 6.512893 0.000000 2.663689 4.713031 6.554711 6.665798 2.857026 4.329455 2.174729 3.385302 4.913832 1.106878 2.820989 2.178331 4.847264 4.024539 6.004748 5.779667 4.942181 6.642170 5.925035 6.709622 5.024205 3.093188 2.490432 4.224107 4.056403 5.624050 1.780899 0.000000 2.664624 4.258066 5.308152 5.392792 2.858430 4.274083 3.389200 2.177002 4.496149 2.819745 1.106969 2.180307 5.477791 3.663794 4.913827 6.419908 6.022084 7.639104 7.305836 8.032327 4.585751 4.087410 4.201200 2.519355 3.092221 5.507144 3.834572 2.644945 0.000000 3.987901 5.651867 5.349481 6.039877 3.520812 4.756583 3.992186 2.178786 5.269575 3.510007 1.106574 2.195014 6.004964 4.885100 5.374020 6.627510 6.868397 7.906034 8.108139 8.573744 4.663610 4.248593 5.030991 2.524269 2.500094 6.358681 4.359569 3.834460 1.781553 0.000000 4.331991 6.385915 7.164378 7.684623 4.010600 5.551653 3.520335 3.508260 6.307040 2.188932 2.190210 1.106680 6.352547 5.637156 6.963231 6.976879 6.878942 7.980512 7.893854 8.401134 5.808705 3.867711 4.357260 4.362217 3.829248 7.248095 2.540132 2.496711 2.503526 2.542883 0.000000 4.335619 6.561404 6.348118 7.372246 3.403574 4.705219 2.850614 2.825606 5.787086 2.184853 2.182259 1.110314 5.406155 5.555516 6.396846 5.736731 6.198383 6.749573 7.145853 7.396101 4.728682 2.701339 3.859754 3.834462 2.642017 6.721084 2.506733 3.094032 3.094082 2.506273 1.780651 0.000000 5.023488 6.351143 4.263215 5.974839 3.745758 2.729941 3.941596 4.371328 4.018941 5.391688 5.720551 5.821210 2.175178 5.169124 4.632939 1.097025 3.431970 2.176610 3.914187 3.440574 2.328518 3.318646 4.078054 4.735556 3.847429 4.217341 5.792846 6.097251 6.394919 6.312568 6.916707 5.503165 0.000000 3.082992 3.586213 5.176577 5.054250 3.309907 2.804851 3.523109 4.814365 2.851141 4.717735 5.738794 5.875226 2.188561 2.922422 4.379111 3.438053 1.097291 3.918351 2.168215 3.437734 3.840984 4.098890 2.783651 5.104102 5.300878 2.488021 5.236581 4.594636 5.667988 6.761028 6.735421 6.329638 4.347558 0.000000 4.979105 3.826623 2.579049 1.019355 5.292770 4.654958 6.814752 5.182673 3.408551 7.630708 6.210066 7.559542 5.804641 3.872516 2.069327 6.684958 6.365445 7.884296 7.612787 8.299958 4.574740 7.269446 7.142364 4.201681 5.709012 3.699318 8.690454 7.516743 5.996662 6.466920 8.330634 8.001938 6.615404 6.052747 0.000000 3.825513 2.166962 3.238402 1.025499 4.553577 4.080157 5.970735 4.844844 2.585376 6.737658 5.752971 6.948823 5.111734 2.538508 2.089391 6.263101 5.338253 7.377934 6.607248 7.531696 4.429478 6.631246 6.109280 4.079986 5.604876 2.754390 7.770364 6.435011 5.341294 6.267786 7.678997 7.564136 6.462661 4.783265 1.775170 0.000000 6.754805 7.971622 6.507361 7.942146 5.678091 4.719692 5.404449 6.615945 5.848294 6.820912 7.820645 7.595190 3.452909 6.896049 6.708491 2.177250 3.916933 1.095767 3.437504 2.179373 4.677826 4.760506 5.095467 7.097361 6.159441 5.663874 6.898604 7.488687 8.437963 8.526939 8.622445 7.253909 2.502710 5.014107 8.645370 8.289367 0.000000 5.458598 5.992392 7.123728 7.257865 5.392452 4.752202 5.104711 6.907936 5.101903 6.300826 7.827234 7.633733 3.452341 5.407095 6.519735 3.913050 2.175079 3.436935 1.095829 2.179671 5.575512 5.332480 4.132643 7.337202 7.150003 4.509709 6.441116 6.324260 7.893875 8.856734 8.475679 7.897101 5.010000 2.488142 8.205303 7.042071 4.345814 0.000000 6.931584 7.840236 7.667850 8.469389 6.316856 5.473241 5.881149 7.632613 6.266021 7.209921 8.696977 8.370529 3.948309 6.996210 7.461739 3.443221 3.444282 2.181775 2.182140 1.095578 5.902928 5.611482 5.126151 8.140707 7.501901 5.783595 7.189233 7.591682 9.061754 9.604136 9.303047 8.297235 4.346987 4.340359 9.311675 8.531210 2.514896 2.513921 0.000000 0.3943278 0.3064694 0.2236314 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= 232 233 234 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11464 LenP2D= 37415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.953156793603 -899.900656865881 0.052499927722 -900.252063341607 -0.351406475726 -900.208898916982 0.043164424625 -900.363640653540 -0.154741736558 -900.397161281514 -0.033520627975 -900.397541160489 -0.000379878975 -900.397859603900 -0.000318443411 -900.397887047729 -0.000027443829 -900.397950093378 -0.000063045649 -900.397949987530 0.000000105848 -900.397950599960 -0.000000612430 -900.397950799319 -0.000000199359 -900.397950817122 -0.000000017803 -900.397950817707 -0.000000000586 -900.397950817817 -0.000000000110 -900.397950817852 -0.000000000035 -900.397950817827 0.000000000025 -900.397950818 18 8.968371141035e+02 -5.352680569427e+03 1.928952816933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42772812e-01 5.32274462e-01 -1.33552099e-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 8 8 8 7 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 -0.011387547 0.009690013 0.004651617 -0.006886038 -0.058514775 0.041945872 -0.000138379 0.021589525 -0.064471680 -0.001582478 0.004947199 0.006844813 0.003193866 0.001867155 -0.004958807 0.005692749 -0.000641816 -0.014787908 0.002903592 0.007859072 0.002870659 -0.003266801 -0.002088967 -0.006624222 0.009015887 0.009956756 0.005730854 -0.003526575 0.003059654 0.006318267 -0.007182757 -0.003712702 -0.001908436 -0.007723347 0.002138999 0.001400152 -0.004851422 -0.005697500 -0.007614265 0.013426777 0.030984321 -0.028901312 0.001152855 -0.036747475 0.046083277 -0.000197412 0.001373959 -0.003674837 -0.001376534 -0.002521681 0.003988658 0.005666438 0.006908278 -0.007206879 0.001946752 -0.000864190 0.010985064 0.007723201 0.006321212 0.003687098 -0.002191913 -0.000707184 0.013468875 -0.000597842 -0.000703922 -0.000872660 -0.000354942 -0.001301450 -0.004067812 0.002385087 0.001014962 0.000982554 0.001023566 0.001352579 0.001556096 -0.010329064 -0.000718260 -0.003279266 0.000917659 0.001132877 0.000212937 0.000282737 0.000461394 -0.002073627 0.000803645 0.001717488 -0.000382322 0.000002447 -0.000221184 -0.001400590 -0.000766785 0.000013800 0.000426945 0.002011339 0.000948592 -0.002046189 -0.001862414 -0.001189087 -0.004316136 -0.001901021 -0.002965808 0.003428575 0.000676332 -0.002957892 -0.009945673 0.000024909 0.002660564 0.010519500 0.002630888 0.002610374 -0.002585333 0.000966899 0.000137493 0.004294024 0.003675646 0.002807628 0.001722116 0.064471680 0.012293567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.411365696679 -900.411488109794 -0.000122413115 -900.411482086992 0.000006022802 -900.411489076842 -0.000006989850 -900.411458199101 0.000030877741 -900.411458512301 -0.000000313201 -900.411458508502 0.000000003799 -900.411458718028 -0.000000209526 -900.411458761236 -0.000000043208 -900.411458762372 -0.000000001136 -900.411458762409 -0.000000000038 -900.411458762439 -0.000000000030 -900.411458762436 0.000000000004 -900.411458762 13 8.959478464338e+02 -5.313497674239e+03 1.909889314940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1.13245 0.85917 0.95305 0.92598 1.20821 1.04100 1.15075 0.38625 0.22229 0.36112 1.13252 0.85917 0.97452 0.85830 1.21204 1.08215 1.08486 0.42132 0.28650 0.33375 1.13252 0.85918 0.97397 0.85713 1.04283 1.28122 1.05256 0.38383 0.44579 0.22359 1.15912 0.83128 0.82571 0.73440 1.16011 0.96869 1.01514 0.51368 0.18116 0.22732 1.17462 0.81372 0.74783 0.54636 0.87815 0.81997 0.76147 -0.03508 -0.02121 -0.05078 1.17425 0.81387 0.71282 0.71025 0.85593 0.84218 0.95127 0.01687 0.04880 0.22616 1.17425 0.81410 0.72096 0.66696 0.89681 0.86016 0.92000 0.10720 0.11581 0.22167 1.17428 0.81412 0.72278 0.64619 0.86716 0.92767 0.87423 0.07584 0.24377 0.14167 1.17425 0.81397 0.72394 0.65190 0.90984 0.87841 0.87221 0.21114 0.09477 0.11753 1.17428 0.81423 0.72137 0.63870 0.84557 0.92369 0.89064 0.06416 0.19064 0.14665 1.17428 0.81423 0.72160 0.63509 0.86278 0.87814 0.92013 0.10917 0.09739 0.18380 1.17430 0.81428 0.72285 0.62518 0.90270 0.86985 0.88150 0.16149 0.11083 0.12749 1.17439 0.81386 0.75367 0.41778 0.83614 0.83693 0.90924 0.00459 0.02509 -0.28644 1.17463 0.81391 0.80161 0.25676 0.81555 0.80747 0.81843 0.13844 0.06278 0.12765 1.17458 0.81406 0.79038 0.22802 0.73012 0.86066 0.87337 0.16885 0.08329 0.07196 1.17439 0.81399 0.75224 0.56067 0.84950 0.83357 0.92922 0.15598 0.16353 0.21603 1.17437 0.81399 0.74969 0.55838 0.85668 0.84759 0.91427 0.15975 0.21331 0.10743 1.17442 0.81413 0.75504 0.53244 0.84833 0.83842 0.91686 0.14167 0.18590 0.02080 1.17441 0.81411 0.75442 0.53617 0.84247 0.82875 0.93252 0.10112 0.11060 0.15029 1.17442 0.81416 0.75503 0.54102 0.85742 0.83786 0.90700 0.18227 0.17243 0.00184 0.50774 0.20973 0.51097 0.27384 0.51350 0.24158 0.51450 0.24843 0.51132 0.27538 0.50516 0.17246 0.51473 0.28629 0.51179 0.26248 0.51156 0.26502 0.51448 0.28573 0.51497 0.27782 0.51362 0.29778 0.51609 0.24632 0.51692 0.23732 0.48798 0.17596 0.47617 0.15889 0.51590 0.25596 0.51583 0.25524 0.51557 0.25361 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 O O O N 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 -0.240276 -0.245140 -0.252638 -0.616621 0.364961 -0.352397 -0.497911 -0.487701 -0.447961 -0.409937 -0.396621 -0.390466 0.514745 0.182763 0.204716 -0.449128 -0.395461 -0.227993 -0.244872 -0.243447 0.282528 0.215195 0.244916 0.237076 0.213302 0.322382 0.198989 0.225729 0.223428 0.199792 0.207218 0.188597 0.237581 0.245767 0.336067 0.364940 0.228135 0.228931 0.230812 0.00000 2.89456398e-01 6.45215816e-01 -1.06975727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7357 1.6400 -0.2719 1.8179 -114.9170 -106.8555 -126.4617 1.2662 8.7156 1.7489 1.1611 9.2226 -10.3837 1.2662 8.7156 1.7489 -17.4789 -125.6239 -30.2423 11.7675 13.5268 -11.5798 6.7747 15.8968 -42.5415 -11.7082 -3333.8538 -2352.7790 -1125.0204 -78.0602 -128.3635 -158.2996 -97.7575 -101.2042 -212.9963 -944.9599 -708.0692 -674.7835 -41.5595 -32.6244 -37.9045 0 -900.4114588 4.739E-9 5.803E-5 0.8632531,6.856746,-7.7199991,0.9413988,6.4798693,1.3003008 C01 [X(C16H19N1O3)] 0.2894564 0.6452158 -0.1069757 @ -0.000184363 0.000116691 0.000125350 -0.000005981 -0.000199908 0.000123480 -0.000012714 0.000032174 -0.000189278 -0.000047486 0.000023402 0.000118679 0.000050466 0.000049418 -0.000145229 -0.000090805 0.000116364 -0.000104032 0.000024010 0.000040538 0.000015282 -0.000028474 -0.000046148 -0.000031597 0.000224671 -0.000082571 0.000007759 -0.000046813 0.000006940 0.000017126 -0.000027737 0.000001817 0.000002101 -0.000045273 -0.000014009 0.000019584 0.000004760 -0.000027751 0.000006326 0.000041182 -0.000021269 -0.000131359 0.000083325 0.000015265 0.000167528 -0.000001335 0.000006747 0.000032749 0.000001867 0.000035275 -0.000002838 0.000006941 -0.000005475 -0.000017043 -0.000017203 -0.000012452 0.000017930 0.000007758 -0.000006668 0.000000968 -0.000031584 0.000019756 0.000062388 0.000003119 -0.000015235 -0.000013812 0.000025656 -0.000022111 0.000007215 0.000007303 0.000014510 0.000001515 0.000008232 0.000011316 0.000017368 -0.000076954 -0.000034491 -0.000005767 0.000036275 0.000013843 -0.000012454 0.000011754 -0.000008456 -0.000014230 0.000014074 0.000004410 0.000009065 0.000035170 -0.000006444 -0.000027898 0.000021980 -0.000000866 -0.000008251 0.000026304 0.000021343 -0.000043022 -0.000012080 -0.000002007 -0.000031174 -0.000011987 -0.000015693 0.000036248 -0.000003889 -0.000056426 -0.000051348 -0.000002469 0.000033957 0.000018203 0.000007271 0.000002352 -0.000008455 -0.000007652 -0.000002671 0.000019622 0.000012678 0.000014531 0.000011300 254.17609999999985 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000268663 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31887.inp" -scrdir="/scratch/" chk=000268663-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 000268663 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000110 0.057382 0.021776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.2490456208 238 556 238 73 73 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 39 39 39 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 0 254.17609999999985 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317952 0.000000 4.294233 4.375778 0.000000 4.065771 2.920680 2.330937 0.000000 1.534998 3.595803 3.829785 4.456818 0.000000 2.456283 3.676307 2.899617 3.816514 1.583942 0.000000 2.455303 4.697729 5.252751 5.950780 1.536418 2.656314 0.000000 2.474086 4.282606 3.666535 4.563261 1.547420 2.580982 2.548049 0.000000 2.396074 2.493259 2.477192 2.461184 2.458666 1.547091 3.778350 3.259834 0.000000 2.982387 5.248169 6.310213 6.809257 2.563342 4.019390 1.547831 2.970504 4.917678 0.000000 2.990360 4.866754 5.067473 5.629531 2.572893 3.970441 2.987275 1.544983 4.525731 2.544184 0.000000 3.580998 5.761007 6.206125 6.885359 3.002613 4.501842 2.563588 2.546414 5.365799 1.546588 1.546125 0.000000 3.410753 4.547949 4.056660 4.938147 2.626593 1.525245 2.951241 3.879763 2.566379 4.484428 5.142975 5.306581 0.000000 1.383698 1.252017 3.638113 2.894827 2.398163 2.461428 3.596548 3.226734 1.534570 4.346755 4.036081 4.869016 3.446060 0.000000 3.494840 3.165155 1.264522 1.374575 3.455766 2.604967 4.938355 3.613113 1.560964 5.957487 4.911145 6.050513 3.788631 2.566173 0.000000 4.680156 5.922397 4.588053 5.930318 3.604622 2.542904 3.671752 4.586241 3.746426 5.196966 5.882473 5.901695 1.417535 4.792772 4.670260 0.000000 3.612023 4.425269 5.075387 5.415627 3.352972 2.578962 3.427346 4.824196 3.075188 4.818979 5.890313 5.933179 1.420783 3.564872 4.517666 2.437170 0.000000 5.782459 6.941793 5.889301 7.114446 4.826150 3.852281 4.607326 5.913975 4.922068 6.074665 7.119577 6.950248 2.464468 5.894424 5.923933 1.413250 2.821200 0.000000 4.954055 5.713326 6.275240 6.688558 4.638962 3.873955 4.413074 6.099130 4.429200 5.752766 7.124697 6.975921 2.463440 4.943670 5.802069 2.817236 1.412156 2.442287 0.000000 5.900343 6.858156 6.628051 7.448665 5.254806 4.377689 4.926373 6.567674 5.203547 6.324152 7.671310 7.435820 2.852736 5.961440 6.410592 2.448787 2.451069 1.413343 1.414441 0.000000 3.304837 4.460777 2.337147 3.915051 2.192382 1.105272 3.253119 2.560820 2.161105 4.550517 4.089283 4.727948 2.149447 3.283898 2.558030 2.597785 3.452609 4.005213 4.604990 4.830357 0.000000 3.416773 5.601704 5.373862 6.464663 2.148472 2.876653 1.108810 2.836888 4.272665 2.189773 3.419144 2.861198 2.963112 4.422673 5.302973 3.235624 3.706616 4.131671 4.509414 4.695467 3.166349 0.000000 2.674165 4.664538 5.712227 6.204647 2.174315 2.882017 1.103874 3.501987 3.873953 2.192244 3.981843 3.520062 2.694562 3.656640 5.251774 3.517860 2.724419 4.203757 3.563205 4.226617 3.697044 1.773585 0.000000 2.722262 3.944083 2.898136 3.694866 2.188627 2.746335 3.504784 1.106345 2.958326 3.982362 2.199680 3.515179 4.232013 3.025214 2.866594 4.998179 5.190530 6.385238 6.535507 7.051403 2.581898 3.833040 4.337789 0.000000 3.428988 5.249606 3.774362 5.169590 2.151838 2.812980 2.816216 1.109171 3.813300 3.370899 2.181882 2.816733 3.931921 4.120429 4.052612 4.291320 5.082753 5.611852 6.237670 6.466538 2.425717 2.652974 3.822720 1.773831 0.000000 3.160872 2.771763 3.061773 2.765532 3.337212 2.207194 4.443259 4.320862 1.106026 5.677511 5.574783 6.306516 2.593663 2.147336 2.142769 3.752683 2.738024 4.706130 3.940591 4.787484 2.850644 4.911980 4.288104 4.060887 4.810532 0.000000 3.978710 6.211015 7.268868 7.850832 3.508204 4.825666 2.177965 3.971009 5.840628 1.106672 3.508870 2.193804 5.018355 5.323434 6.954674 5.557539 5.245124 6.233321 5.954961 6.417401 5.344374 2.493514 2.524486 5.025035 4.188840 6.512894 0.000000 2.663689 4.713030 6.554711 6.665798 2.857026 4.329456 2.174730 3.385303 4.913833 1.106878 2.820989 2.178331 4.847264 4.024539 6.004748 5.779667 4.942182 6.642170 5.925035 6.709623 5.024206 3.093189 2.490433 4.224107 4.056403 5.624051 1.780899 0.000000 2.664624 4.258065 5.308153 5.392793 2.858431 4.274084 3.389201 2.177003 4.496150 2.819745 1.106970 2.180308 5.477791 3.663793 4.913827 6.419909 6.022085 7.639104 7.305836 8.032328 4.585752 4.087411 4.201201 2.519356 3.092221 5.507145 3.834572 2.644945 0.000000 3.987901 5.651867 5.349482 6.039877 3.520812 4.756583 3.992187 2.178786 5.269575 3.510007 1.106575 2.195014 6.004964 4.885100 5.374020 6.627510 6.868398 7.906034 8.108139 8.573745 4.663610 4.248593 5.030992 2.524268 2.500094 6.358681 4.359569 3.834461 1.781554 0.000000 4.331991 6.385915 7.164378 7.684623 4.010600 5.551653 3.520335 3.508260 6.307041 2.188931 2.190210 1.106680 6.352547 5.637156 6.963231 6.976879 6.878942 7.980512 7.893854 8.401134 5.808704 3.867711 4.357260 4.362216 3.829248 7.248095 2.540131 2.496711 2.503526 2.542883 0.000000 4.335619 6.561404 6.348118 7.372245 3.403574 4.705218 2.850614 2.825606 5.787087 2.184852 2.182258 1.110314 5.406155 5.555516 6.396846 5.736731 6.198383 6.749573 7.145853 7.396101 4.728681 2.701339 3.859754 3.834461 2.642017 6.721084 2.506733 3.094032 3.094082 2.506273 1.780651 0.000000 5.023488 6.351143 4.263214 5.974839 3.745758 2.729941 3.941596 4.371328 4.018941 5.391688 5.720551 5.821210 2.175178 5.169124 4.632940 1.097024 3.431970 2.176610 3.914187 3.440574 2.328519 3.318646 4.078055 4.735556 3.847429 4.217341 5.792846 6.097252 6.394920 6.312568 6.916707 5.503165 0.000000 3.082991 3.586213 5.176576 5.054249 3.309907 2.804851 3.523108 4.814364 2.851142 4.717736 5.738793 5.875225 2.188561 2.922422 4.379110 3.438053 1.097291 3.918351 2.168214 3.437734 3.840984 4.098890 2.783651 5.104102 5.300878 2.488021 5.236580 4.594636 5.667987 6.761028 6.735421 6.329638 4.347558 0.000000 4.979106 3.826623 2.579049 1.019355 5.292771 4.654958 6.814753 5.182673 3.408551 7.630708 6.210066 7.559542 5.804642 3.872517 2.069327 6.684959 6.365445 7.884296 7.612787 8.299959 4.574740 7.269446 7.142365 4.201681 5.709012 3.699318 8.690454 7.516744 5.996663 6.466921 8.330634 8.001938 6.615404 6.052747 0.000000 3.825513 2.166961 3.238402 1.025499 4.553577 4.080157 5.970734 4.844843 2.585375 6.737657 5.752970 6.948823 5.111734 2.538508 2.089390 6.263101 5.338253 7.377933 6.607247 7.531696 4.429478 6.631246 6.109280 4.079985 5.604876 2.754389 7.770364 6.435010 5.341293 6.267786 7.678997 7.564135 6.462660 4.783264 1.775170 0.000000 6.754804 7.971622 6.507360 7.942145 5.678090 4.719692 5.404449 6.615944 5.848293 6.820913 7.820645 7.595190 3.452909 6.896048 6.708491 2.177249 3.916933 1.095767 3.437504 2.179373 4.677826 4.760505 5.095467 7.097361 6.159441 5.663874 6.898604 7.488687 8.437963 8.526939 8.622445 7.253908 2.502710 5.014107 8.645370 8.289367 0.000000 5.458598 5.992392 7.123727 7.257865 5.392452 4.752201 5.104710 6.907935 5.101903 6.300826 7.827233 7.633733 3.452340 5.407094 6.519735 3.913050 2.175078 3.436935 1.095829 2.179671 5.575512 5.332479 4.132643 7.337202 7.150003 4.509709 6.441116 6.324260 7.893875 8.856734 8.475678 7.897100 5.009999 2.488142 8.205304 7.042070 4.345814 0.000000 6.931584 7.840237 7.667850 8.469389 6.316856 5.473241 5.881148 7.632613 6.266021 7.209921 8.696977 8.370529 3.948309 6.996210 7.461739 3.443221 3.444282 2.181774 2.182141 1.095577 5.902928 5.611481 5.126150 8.140706 7.501901 5.783595 7.189232 7.591682 9.061754 9.604136 9.303046 8.297235 4.346987 4.340360 9.311676 8.531210 2.514896 2.513922 0.000000 C16H19NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,12,18,19,10,11,16,17,7,8,13,9,6,15,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,18.1,19.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s7;s8;s10s11;s6;s1s2s9;s3s4s9;s13;s13;s16;s17;s18s19;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3943278 0.3064694 0.2236314 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= 12561 NPrTT= 64023 LenC2= 11464 LenP2D= 37415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 233 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.973766853037 -899.842668896866 0.131097956172 -900.232973831817 -0.390304934951 -900.216413590780 0.016560241037 -900.347747059925 -0.131333469145 -900.410319881895 -0.062572821970 -900.410539081141 -0.000219199246 -900.411237816855 -0.000698735714 -900.411284378951 -0.000046562096 -900.411287717592 -0.000003338641 -900.411505149418 -0.000217431826 -900.411504972134 0.000000177284 -900.411505554556 -0.000000582423 -900.411505727859 -0.000000173302 -900.411505784630 -0.000000056772 -900.411505785565 -0.000000000935 -900.411505785674 -0.000000000109 -900.411505785709 -0.000000000035 -900.411505785733 -0.000000000025 -900.411505786 19 8.959475923641e+02 -5.313497165421e+03 1.909889021650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296750. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.97D+02 6.92D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.62D+01 2.04D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.23D-01 4.72D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D-04 8.69D-04. 73 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.15D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.39D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.255 13.950 163.247 -1.649 -8.854 167.016 324.182 39.249 253.258 -18.187 -35.431 371.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3933.600S Thu Mar 1 08:19:15 2018 -18.81082 -18.77018 -18.74892 -14.02872 -10.03867 -10.02208 -9.97857 -9.94201 -9.92649 -9.92466 -9.91472 -9.91426 -9.91363 -9.91332 -9.91229 -9.90216 -9.89968 -9.89195 -9.89144 -9.89135 -1.01524 -0.96020 -0.94674 -0.83960 -0.79195 -0.76443 -0.74614 -0.69343 -0.68253 -0.67884 -0.67487 -0.61187 -0.56757 -0.56171 -0.55874 -0.54737 -0.53147 -0.52097 -0.50457 -0.48973 -0.47496 -0.44637 -0.44496 -0.42189 -0.41908 -0.41294 -0.40614 -0.39799 -0.39028 -0.38111 -0.37648 -0.37464 -0.36976 -0.35913 -0.35679 -0.34622 -0.34212 -0.33584 -0.33166 -0.32282 -0.31211 -0.30565 -0.30482 -0.30243 -0.27807 -0.27458 -0.27013 -0.25498 -0.24065 -0.23763 -0.23414 -0.22677 -0.21923 -0.06342 -0.04970 -0.04439 -0.03159 0.03211 0.06884 0.07223 0.07909 0.08544 0.08982 0.09469 0.10711 0.11087 0.11600 0.11926 0.12239 0.12823 0.12868 0.13226 0.14376 0.14602 0.15063 0.15665 0.16338 0.16576 0.17056 0.18198 0.18584 0.19835 0.20128 0.20481 0.20733 0.20984 0.21508 0.21995 0.22510 0.23285 0.24495 0.25235 0.25500 0.26036 0.26580 0.27336 0.27874 0.28999 0.29563 0.30839 0.31500 0.31820 0.32176 0.32717 0.33401 0.33870 0.34584 0.34787 0.35283 0.35636 0.36205 0.37156 0.38195 0.39106 0.39575 0.40214 0.40490 0.41239 0.41692 0.42715 0.43028 0.43433 0.43621 0.44482 0.46223 0.46760 0.47490 0.48592 0.48678 0.49184 0.49712 0.50455 0.51676 0.52086 0.54289 0.55086 0.56566 0.56860 0.58436 0.60774 0.62229 0.63123 0.63917 0.64571 0.65207 0.67882 0.71301 0.72151 0.74044 0.75376 0.76841 0.78057 0.78725 0.80615 0.82212 0.82877 0.85211 0.87630 0.88199 0.89294 0.90552 0.91752 0.93096 0.93844 0.97252 0.97365 0.98437 0.98924 1.01639 1.01995 1.03211 1.06065 1.07699 1.09577 1.10996 1.11856 1.13380 1.14264 1.15125 1.16203 1.17913 1.19848 1.20178 1.22559 1.23504 1.25940 1.28661 1.30727 1.33642 1.36176 1.39271 1.39723 1.44616 1.50607 1.55282 1.66521 1.71007 1.81001 22.32900 22.38531 22.45894 22.50690 22.55101 22.55510 22.59397 22.61028 22.62464 22.65046 22.67355 22.67680 22.68197 22.69713 22.74949 22.77610 31.44971 41.51704 41.54810 41.57256 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 O O O N 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 -0.240181 -0.245078 -0.252704 -0.616628 0.364636 -0.352331 -0.497624 -0.487773 -0.448165 -0.410034 -0.396546 -0.390469 0.514451 0.182684 0.204966 -0.448959 -0.395226 -0.228024 -0.244886 -0.243359 0.282491 0.215150 0.244903 0.237083 0.213327 0.322422 0.198987 0.225767 0.223419 0.199797 0.207210 0.188602 0.237517 0.245761 0.336057 0.364911 0.228139 0.228933 0.230774 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 O O O N C C C C C C C C C C C C C C C C -0.240181 -0.245078 -0.252704 0.084339 0.364636 -0.069840 -0.037571 -0.037363 -0.125743 0.014721 0.026670 0.005343 0.514451 0.182684 0.204966 -0.211442 -0.149465 0.000115 -0.015953 -0.012585 0.00000 5.37072690e-01 3.96755663e-01 -2.56392436e-01 2.01255104e+02 1.39503541e+01 1.63246645e+02 -1.64915582e+00 -8.85393918e+00 1.67016322e+02 -11.6310 -6.5671 -0.0007 -0.0006 -0.0001 10.3700 37.4214 40.9515 63.4892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3261 40.8633 63.4862 69.3875 80.4453 92.9655 101.7358 174.5745 200.0637 215.7368 233.0269 245.3304 264.2654 293.6292 337.0897 371.3933 400.9691 405.0370 408.4540 462.3444 475.7471 500.6593 530.8619 550.7215 565.3197 595.7181 610.5697 619.1817 634.1001 657.9035 690.2068 708.0800 713.6019 752.6981 772.4204 796.2390 818.4801 826.5047 848.2532 856.5530 886.2326 896.6489 916.6735 924.1621 927.8225 929.1902 954.1685 978.6148 990.7495 997.1631 1027.4344 1045.4786 1061.5805 1070.1109 1086.5457 1088.4111 1096.5039 1098.1657 1125.3272 1148.4982 1153.7151 1173.4625 1193.4193 1200.5124 1214.7171 1221.2738 1238.6929 1248.5721 1267.0555 1277.6492 1292.0359 1312.7107 1321.0863 1328.6654 1339.5349 1343.5654 1345.5440 1359.0800 1366.4136 1389.1743 1445.4938 1447.7899 1456.4367 1463.8234 1468.3267 1476.6461 1484.5289 1590.7088 1595.1131 1613.2231 1651.3066 1657.5285 2965.7254 2977.0606 2986.9490 2990.5707 2991.2933 3019.2950 3023.4365 3034.3224 3040.3430 3048.1400 3055.6849 3064.4999 3117.2224 3119.2951 3134.6710 3146.0264 3164.6351 3450.7496 3636.6207 5.3899 4.0020 6.3394 4.4263 4.1856 4.1476 5.0366 5.5204 4.0130 2.6124 4.5607 4.3230 3.2554 4.0339 2.8130 2.6422 3.2920 2.8731 3.4799 2.9825 3.5909 2.0150 2.8287 3.2341 4.3167 3.1715 5.5347 4.1934 3.2960 2.4046 1.1176 1.8139 3.6115 2.6171 1.5410 3.3354 2.9763 3.6844 1.8953 1.2459 5.7108 3.0705 1.6765 2.0670 1.8259 2.2621 2.5759 1.4152 5.7089 1.3176 2.2880 2.3009 2.1277 1.8261 1.6377 1.7174 2.1076 1.5944 2.2854 1.8545 3.1917 1.0561 1.1666 2.0157 1.3608 1.7097 1.4939 1.3972 1.2431 1.3058 1.6584 1.5590 3.3483 1.4894 1.3711 1.4791 1.4823 1.7415 1.4957 3.2653 1.8360 1.1581 1.0979 1.0851 1.0837 1.0916 2.2687 3.3788 1.8959 5.9901 4.4159 6.2152 1.0638 1.0626 1.0639 1.0630 1.0617 1.0833 1.0838 1.0962 1.0975 1.1018 1.1016 1.0990 1.0870 1.0874 1.0906 1.0957 1.1014 1.0507 1.0999 0.0044 0.0039 0.0151 0.0126 0.0160 0.0211 0.0307 0.0991 0.0946 0.0716 0.1459 0.1533 0.1339 0.2049 0.1883 0.2147 0.3118 0.2777 0.3421 0.3756 0.4789 0.2976 0.4697 0.5779 0.8128 0.6631 1.2157 0.9472 0.7808 0.6132 0.3137 0.5358 1.0836 0.8736 0.5417 1.2459 1.1747 1.4829 0.8035 0.5386 2.6427 1.4545 0.8300 1.0402 0.9261 1.1507 1.3818 0.7985 3.3017 0.7719 1.4231 1.4817 1.4127 1.2321 1.1392 1.1987 1.4930 1.1328 1.7052 1.4413 2.5031 0.8568 0.9789 1.7116 1.1830 1.5025 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