Gaussian 09 GINC-KIMIK2075 CBGUSER 000180391 EM64L-G09RevD.01 6-Oct-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 284.22349999999983 0 1 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7834.inp" -scrdir="/scratch/" chk=000180391.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 000180391 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 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 14 15 17 18 4 5 6 24 7 25 26 8 27 28 9 29 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 16 41 42 17 43 44 45 46 19 20 21 47 22 48 23 49 23 50 51 1.3785 1.4618 1.4631 1.3757 1.5471 1.5422 1.5442 1.1198 1.5031 1.108 1.1095 1.5268 1.1069 1.1091 1.5264 1.109 1.1076 1.4007 1.4084 1.0957 1.0961 1.0959 1.0969 1.0953 1.0956 1.3992 1.0898 1.3899 1.0899 1.399 1.0839 1.4101 1.0868 1.5256 1.1043 1.1029 1.5253 1.1121 1.1121 1.1043 1.1028 1.4 1.4115 1.4003 1.0835 1.3903 1.0864 1.3954 1.0901 1.4039 1.09 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 14 17 4 4 4 5 5 6 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 4 4 10 5 5 5 31 31 32 6 6 6 34 34 35 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 41 15 15 15 17 17 43 2 2 2 16 16 45 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 14 39 39 14 40 40 12 13 13 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 19 20 20 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 118.1355 118.3258 110.6548 110.6833 107.9097 112.3207 107.9053 107.1657 112.3079 109.6422 109.434 110.7541 109.5503 104.8825 112.6657 109.9092 109.1077 109.842 109.2036 105.8809 114.5727 108.5569 109.1037 109.198 109.4286 105.5955 120.3202 120.3823 119.2974 111.0495 111.6497 111.6012 107.4331 107.3578 107.5266 111.3666 111.8419 111.0714 107.4385 107.4697 107.4318 121.0952 119.8143 119.0905 120.8052 119.7333 119.4615 118.4086 119.7572 121.834 118.6975 121.7796 119.5229 125.5259 112.7778 121.6961 103.0661 109.1725 108.2891 112.7125 112.4668 110.736 112.5091 109.4398 109.3563 109.3949 109.416 106.5468 103.0519 109.1362 108.212 112.7266 112.5302 110.7732 125.3761 112.7079 121.9159 118.1909 121.8872 119.9217 118.476 119.5458 121.9781 120.8809 119.2171 119.9019 120.6015 119.7112 119.6873 119.9347 120.2216 119.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 15 15 14 14 14 18 18 18 17 17 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 11 11 4 4 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 1 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 2 2 20 20 2 2 19 19 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 15 15 15 17 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 13 16 41 42 16 45 46 19 20 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 1 13 1 13 1 12 1 12 17 43 44 17 43 44 17 43 44 2 45 46 2 45 46 2 45 46 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 -0.1299 -179.9802 -177.4042 -57.3817 63.263 -177.3827 -57.3684 63.2539 -0.0114 -179.9017 71.7955 -51.7864 -166.3126 -163.0236 73.3945 -41.1317 -46.0522 -169.6341 75.8397 -167.5407 69.6078 -46.0802 68.2094 -54.642 -170.3301 -49.6903 -172.5418 71.7702 -60.3987 177.2634 62.6566 63.8354 -58.5026 -173.1094 -177.8276 59.8344 -54.7723 75.7423 -104.3784 -161.2992 18.58 -46.0834 133.7959 178.6658 -61.4573 58.9169 -58.4451 61.4317 -178.1941 57.2599 177.1367 -62.4891 -55.6212 64.6104 -175.3697 66.3682 -173.4002 -53.3803 -178.5014 -58.2697 61.7501 179.8713 -0.1614 -0.0093 179.958 -179.867 0.1217 0.0136 -179.9978 0.0389 179.9064 -179.9286 -0.0611 -0.0471 179.9351 179.9642 -0.0535 -179.9121 -0.0743 0.2234 -179.9389 179.9355 0.0787 -0.0471 -179.904 80.8228 -157.3439 -40.9784 -36.7338 85.0994 -158.535 -162.7804 -40.9471 75.4185 82.2395 -35.2725 -161.4332 -39.6192 -157.1312 76.7081 -155.9932 86.4948 -39.6659 -179.9219 0.2418 -0.0412 -179.8775 179.9145 -0.0679 0.0199 -179.9625 0.0472 -179.9432 179.8869 -0.1036 -0.0039 179.993 179.978 -0.025 -0.0326 179.9936 179.9577 -0.016 0.0104 179.9842 -179.9865 -0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14469 LenP2D= 43689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.77D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00250 0.00318 0.00341 0.00402 0.00419 0.00451 0.00507 0.00861 0.00897 0.01509 0.01972 0.02002 0.02004 0.02030 0.02035 0.02063 0.02067 0.02077 0.02085 0.02088 0.02097 0.02101 0.02104 0.02112 0.02120 0.02126 0.02145 0.02154 0.02283 0.03256 0.03392 0.03502 0.03631 0.04036 0.04704 0.04753 0.04882 0.04907 0.05007 0.05321 0.05441 0.05470 0.05499 0.05559 0.05570 0.05685 0.05809 0.05943 0.08358 0.08612 0.08813 0.09446 0.10886 0.11056 0.12149 0.12399 0.12582 0.12909 0.13421 0.13544 0.15721 0.15968 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16019 0.16024 0.16059 0.16092 0.16117 0.17295 0.17473 0.21749 0.21933 0.21989 0.21999 0.22007 0.22016 0.22346 0.22956 0.23351 0.23484 0.23632 0.24008 0.24872 0.25000 0.25409 0.25895 0.27710 0.28172 0.28748 0.29356 0.29786 0.29868 0.31040 0.31386 0.31638 0.32284 0.32385 0.32424 0.32638 0.32729 0.32766 0.32870 0.32886 0.33088 0.33227 0.33320 0.33370 0.33585 0.34089 0.34157 0.34166 0.34191 0.34233 0.34502 0.34811 0.34817 0.34838 0.34856 0.35206 0.35235 0.35287 0.35564 0.35772 0.36719 0.38422 0.40671 0.41187 0.41618 0.41836 0.44343 0.44613 0.45129 0.45327 0.45603 0.45983 0.46831 0.48006 0.49807 0.52861 RFO step: Lambda=-1.34420894D-08. 1 2 0.00098620 0.00000058 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D124 D125 D126 D127 2.65819 2.78802 2.78991 2.65445 2.95661 2.93309 2.94038 2.10257 2.87685 2.09280 2.09617 2.91840 2.09677 2.09288 2.92159 2.09358 2.09720 2.67750 2.68492 2.08949 2.08923 2.09168 2.08919 2.08879 2.08945 2.67039 2.07406 2.66159 2.07287 2.67783 2.06726 2.67579 2.06846 2.89195 2.09312 2.09557 2.89189 2.09027 2.09035 2.09286 2.09534 2.67883 2.67936 2.67359 2.06709 2.66148 2.06847 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2.92164 2.09357 2.09718 2.67751 2.68494 2.08949 2.08922 2.09167 2.08917 2.08878 2.08944 2.67041 2.07407 2.66160 2.07286 2.67784 2.06725 2.67578 2.06846 2.89193 2.09310 2.09560 2.89189 2.09027 2.09034 2.09285 2.09536 2.67885 2.67936 2.67361 2.06708 2.66151 2.06846 2.66794 2.07126 2.67832 2.07086 2.06922 2.05568 2.05856 1.93823 1.93905 1.86632 1.98215 1.87006 1.86120 1.98762 1.90253 1.88369 1.91279 1.91130 1.86157 1.99614 1.90764 1.88891 1.91127 1.90253 1.85175 2.01595 1.90268 1.88782 1.90153 1.89965 1.84901 2.10765 2.12418 2.05128 1.93610 1.95298 1.93668 1.87647 1.87865 1.87986 1.94961 1.94956 1.93022 1.88074 1.87503 1.87526 2.12790 2.08135 2.07391 2.12158 2.08207 2.07953 2.08279 2.08578 2.11461 2.09162 2.11915 2.07241 2.17343 2.01855 2.09118 1.85960 1.91954 1.91218 1.92858 1.93452 1.90896 1.97000 1.90158 1.90335 1.90360 1.90049 1.88292 1.85913 1.91880 1.91132 1.92883 1.93511 1.91013 2.17018 2.01387 2.09913 2.08110 2.11477 2.08731 2.09025 2.07168 2.12126 2.11034 2.07889 2.09396 2.10399 2.08368 2.09551 2.08156 2.10085 2.10077 -0.01395 3.13599 -3.10256 -1.01190 1.08690 -3.11464 -1.02437 1.07487 -0.01170 3.13398 1.19419 -0.94756 -2.96300 -2.86496 1.27648 -0.73897 -0.84046 -2.98221 1.28553 -3.04824 1.08530 -0.92403 1.03463 -1.11502 -3.12435 -1.01589 3.11766 1.10832 -1.13743 2.99858 0.99566 1.06245 -1.08473 -3.08765 3.11810 0.97092 -1.03200 1.31260 -1.81557 -2.83446 0.32056 -0.79805 2.35697 3.05132 -1.13635 0.96390 -1.08419 1.01134 3.11158 0.93460 3.03012 -1.15282 -1.07492 1.03307 3.12080 1.07286 -3.10233 -1.01461 3.08150 -1.09369 0.99404 -3.12498 0.02414 0.00373 -3.13033 3.12437 -0.02054 -0.00421 3.13406 0.00056 -3.13691 3.13466 -0.00281 0.00040 3.13965 -3.13788 0.00137 -3.13743 -0.00450 -0.00003 3.13290 3.13771 0.00404 -0.00160 -3.13527 1.16685 -2.99897 -0.94781 -0.91794 1.19942 -3.03261 -3.03711 -0.91975 1.13141 1.16638 -0.91738 -3.03858 -0.94984 -3.03360 1.12839 -3.00052 1.19891 -0.92229 -3.13780 0.00667 -0.00049 -3.13920 3.13827 -0.00365 0.00059 -3.14133 0.00038 -3.14037 3.13914 -0.00160 -0.00058 3.14072 3.14135 -0.00054 -0.00037 -3.14133 3.14037 -0.00059 0.00047 3.14143 -3.14083 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004359 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.215581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 14 15 17 18 4 5 6 24 7 25 26 8 27 28 9 29 30 10 11 31 32 33 34 35 36 12 37 13 38 14 39 14 40 16 41 42 17 43 44 45 46 19 20 21 47 22 48 23 49 23 50 51 1.4067 1.4754 1.4764 1.4047 1.5646 1.5521 1.556 1.1126 1.5224 1.1075 1.1092 1.5444 1.1096 1.1075 1.546 1.1079 1.1098 1.4169 1.4208 1.1057 1.1056 1.1069 1.1056 1.1053 1.1057 1.4131 1.0975 1.4085 1.0969 1.417 1.0939 1.416 1.0946 1.5304 1.1076 1.1089 1.5303 1.1061 1.1062 1.1075 1.1088 1.4176 1.4179 1.4148 1.0939 1.4084 1.0946 1.4118 1.0961 1.4173 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 14 17 4 4 4 5 5 6 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 4 4 10 5 5 5 31 31 32 6 6 6 34 34 35 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 41 15 15 15 17 17 43 2 2 2 16 16 45 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 14 39 39 14 40 40 12 13 13 16 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 19 20 20 21 47 47 22 48 48 23 49 49 23 50 50 22 51 51 117.7841 117.9458 111.0476 111.1041 106.9366 113.5692 107.1456 106.6359 113.8838 109.0074 107.9334 109.5904 109.5079 106.6574 114.3708 109.2973 108.2256 109.5059 109.0113 106.0974 115.5073 109.0139 108.1636 108.9497 108.8438 105.9388 120.7612 121.7039 117.5307 110.9314 111.8957 110.9651 107.5139 107.6377 107.7075 111.7063 111.7033 110.5932 107.7567 107.4304 107.4433 121.9182 119.2547 118.8257 121.558 119.2922 119.1495 119.3364 119.5064 121.1567 119.8408 121.4196 118.7395 124.5288 115.6546 119.815 106.5474 109.9837 109.5573 110.498 110.8409 109.3761 112.8723 108.9524 109.0545 109.0681 108.8892 107.8838 106.519 109.9371 109.5117 110.5143 110.874 109.4429 124.3406 115.3872 120.2718 119.2385 121.1661 119.5952 119.7621 118.6976 121.5403 120.913 119.1119 119.9751 120.5497 119.387 120.0633 119.2649 120.3705 120.3646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 15 15 14 14 14 18 18 18 17 17 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 11 11 4 4 10 10 7 7 37 37 7 7 38 38 10 10 39 39 11 11 40 40 1 1 1 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 2 2 20 20 2 2 19 19 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 15 15 15 17 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 13 16 41 42 16 45 46 19 20 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 39 14 39 14 40 14 40 1 13 1 13 1 12 1 12 17 43 44 17 43 44 17 43 44 2 45 46 2 45 46 2 45 46 21 47 21 47 22 48 22 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 -0.7875 179.6861 -177.7672 -57.9818 62.2714 -178.4567 -58.6941 61.5838 -0.6572 179.5769 68.4529 -54.2562 -169.7329 -164.1192 73.1717 -42.305 -48.1229 -170.832 73.6913 -174.6576 62.1806 -52.9439 59.271 -63.8908 -179.0153 -58.2102 178.6279 63.5035 -65.1739 171.8019 57.0464 60.8676 -62.1566 -176.9121 178.6446 55.6204 -59.1352 75.1166 -104.1231 -162.4942 18.2661 -45.8227 134.9376 174.8133 -65.1221 55.2121 -62.1376 57.927 178.2612 53.5316 173.5962 -66.0696 -61.5891 59.1904 178.8078 61.469 -177.7514 -58.134 176.5544 -62.6661 56.9513 -179.0614 1.377 0.2092 -179.3524 179.0234 -1.1628 -0.2398 179.574 0.0361 -179.7292 179.5995 -0.1657 0.0249 179.8901 -179.7891 0.0761 -179.7659 -0.258 -0.0046 179.5033 179.779 0.2287 -0.0899 -179.6401 66.8731 -171.8111 -54.2873 -52.5787 68.7371 -173.7391 -173.9986 -52.6828 64.841 66.8214 -52.5665 -174.1041 -54.4288 -173.8167 64.6457 -171.9244 68.6877 -52.85 -179.7817 0.3852 -0.0266 -179.8596 179.8083 -0.2092 0.0321 -179.9854 0.021 -179.9294 179.8567 -0.0937 -0.0319 179.9504 179.9862 -0.0315 -0.0207 -179.9846 179.9293 -0.0346 0.0261 179.99 -179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4318682 0.0772801 0.0700122 -9.95178 -9.90519 -9.90191 -9.89995 -9.89939 -9.89730 -9.89623 -9.89588 -9.89495 -9.89408 -9.89271 -9.89194 -9.89046 -9.88404 -9.88224 -9.87806 -9.87292 -9.87036 -0.97742 -0.97332 -0.78035 -0.77679 -0.74044 -0.72861 -0.68945 -0.67962 -0.67847 -0.66833 -0.66608 -0.63565 -0.61463 -0.57498 -0.56811 -0.54996 -0.54674 -0.53886 -0.52623 -0.51421 -0.49076 -0.47999 -0.47452 -0.44778 -0.43597 -0.43057 -0.42451 -0.41469 -0.41030 -0.40720 -0.39324 -0.39061 -0.37917 -0.37730 -0.37510 -0.37049 -0.36464 -0.35495 -0.35293 -0.34957 -0.33819 -0.33197 -0.32688 -0.32080 -0.31697 -0.31569 -0.31168 -0.30781 -0.30283 -0.29361 -0.29079 -0.28210 -0.27771 -0.27538 -0.27280 -0.26624 -0.25753 -0.25550 -0.22650 -0.22384 -0.18944 -0.18067 -0.03262 -0.03164 -0.01833 -0.01415 0.05934 0.06386 0.08403 0.08728 0.09099 0.09276 0.09910 0.10241 0.10744 0.11084 0.11339 0.11869 0.12389 0.13394 0.13777 0.13941 0.14190 0.14701 0.14741 0.14781 0.15920 0.16160 0.16307 0.16380 0.16655 0.17307 0.17495 0.17649 0.18083 0.18374 0.18486 0.19265 0.19561 0.19867 0.20744 0.21145 0.21806 0.21952 0.22387 0.22646 0.23115 0.23828 0.24061 0.24674 0.25275 0.26611 0.26881 0.27211 0.27932 0.28220 0.28514 0.29278 0.30507 0.30769 0.30896 0.31126 0.31596 0.32107 0.32287 0.32312 0.33037 0.33507 0.33768 0.34381 0.35218 0.36002 0.36539 0.36615 0.37013 0.37636 0.37816 0.38018 0.38530 0.38909 0.39767 0.40239 0.40394 0.41011 0.41367 0.41602 0.42119 0.42247 0.42931 0.43511 0.44182 0.44561 0.44895 0.45536 0.45944 0.46556 0.47514 0.48027 0.48509 0.49280 0.50100 0.50455 0.51611 0.52157 0.53704 0.55149 0.55859 0.56517 0.57154 0.59750 0.61456 0.61838 0.63709 0.64132 0.64430 0.64919 0.65846 0.66181 0.67214 0.70012 0.71814 0.73037 0.75567 0.77046 0.78873 0.80674 0.85292 0.85849 0.88161 0.88656 0.88896 0.89954 0.90883 0.91675 0.92842 0.93935 0.94609 0.94867 0.96402 0.97241 0.99460 1.00930 1.01874 1.03095 1.03804 1.04438 1.04929 1.05369 1.06713 1.07790 1.09664 1.10406 1.10837 1.11485 1.12928 1.13280 1.14268 1.15622 1.15873 1.17104 1.18044 1.18655 1.19561 1.20092 1.21631 1.25127 1.26779 1.29144 1.29688 1.31120 1.32987 1.35967 1.39943 1.41731 1.43540 1.45887 1.49938 1.51086 1.80723 1.84395 22.28260 22.33375 22.48470 22.50721 22.53729 22.55371 22.56095 22.57678 22.58581 22.59162 22.63611 22.64369 22.66145 22.66520 22.68725 22.69457 22.70007 22.71903 22.74015 22.79053 22.81159 41.57828 41.58352 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 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.1898 0.2517 0.0175 0.3157 -138.2410 -139.2729 -130.7690 -0.6560 2.3876 2.8949 -2.1467 -3.1786 5.3253 -0.6560 2.3876 2.8949 74.2430 11.0532 -32.7005 -41.7644 16.1291 -22.7319 -16.0378 11.5292 -7.2791 1.7494 -17028.3155 -3266.4729 -1032.3536 -1502.3131 998.9796 -1362.5611 308.7851 854.8549 258.2599 -3112.0083 -2776.1381 -697.8655 48.7869 282.1776 -422.8219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745089 0.0851156 0.0742587 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= 261 261 264 264 264 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14693 LenP2D= 44183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.15D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 261 261 262 263 263 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.689758741142 -965.837126177628 -0.147367436486 -966.120995691091 -0.283869513463 -966.125554100288 -0.004558409197 -966.152279443478 -0.026725343190 -966.153256975942 -0.000977532464 -966.153286567033 -0.000029591091 -966.153302736509 -0.000016169476 -966.153340061771 -0.000037325261 -966.153345203693 -0.000005141922 -966.153343602799 0.000001600894 -966.153345779152 -0.000002176353 -966.153345820635 -0.000000041484 -966.153345821317 -0.000000000681 -966.153345821437 -0.000000000121 -966.153345821460 -0.000000000023 -966.153345821 16 9.620155178280e+02 -5.765297255703e+03 2.078232519940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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. 7.46757132e-02 9.90267558e-02 6.88262644e-03 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 8 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 1 1 1 1 1 1 1 1 -0.010787932 -0.000834109 -0.003229125 0.004865724 0.010139227 0.002385703 0.000967259 0.000344658 0.003709536 0.006306669 0.006287224 0.001987269 -0.005778349 0.001504439 -0.001345010 0.000254101 -0.006962626 0.008129099 0.009970104 0.003942669 -0.003430691 0.000999670 -0.004121336 -0.002790536 0.003288530 0.000888766 -0.002580057 0.001823624 -0.000730048 0.003961999 0.003045546 -0.000227753 -0.004494806 -0.001675959 -0.000567278 0.004568836 0.000400589 -0.000384164 0.001392633 -0.000260077 -0.000029072 -0.013063436 -0.002498170 0.002961949 -0.008638539 -0.006322476 0.010109680 -0.001056724 -0.002668935 0.004358554 0.007694220 -0.001621466 0.001804849 0.011964771 0.001098571 0.000930444 -0.003394182 -0.000199095 -0.001737185 -0.002045455 -0.000627821 -0.006643820 -0.008523785 -0.004066245 -0.005358804 0.010094452 -0.003759614 -0.009639945 0.001606740 0.001674704 0.001922397 -0.004419824 -0.001487599 -0.001871141 -0.000812130 0.000398149 -0.001513728 0.002060840 0.000303588 0.000704201 -0.000542237 0.000770962 -0.000235412 0.000907016 0.000795145 0.000799379 0.000274813 -0.000475554 0.001112954 0.000647103 -0.000887432 -0.004536499 -0.005013752 0.005659628 -0.001812872 0.001539383 -0.004409602 -0.000861704 0.005119030 0.000883404 -0.002604187 -0.004490274 -0.001101734 0.006275913 -0.001074630 0.006045040 -0.000236681 0.001944161 0.003067729 0.000305119 0.003859401 0.003210948 0.000524263 -0.003250659 -0.004213498 0.000361864 0.005421393 -0.003801718 0.000319471 -0.003130879 -0.002818884 -0.000500782 0.004378561 -0.001582182 0.001448614 0.004836071 0.000042603 -0.004687390 -0.003424366 0.003945625 -0.001284296 0.004024770 0.001987822 0.001942370 -0.004418449 -0.000090006 0.001220747 -0.005050132 0.002098451 0.002753191 -0.005976598 0.000776253 0.003979807 0.002925904 -0.000225594 -0.002537875 -0.003201048 -0.001265421 -0.001373284 0.003705843 -0.002055071 -0.005650758 0.000257775 0.013063436 0.004050886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.165375323717 -966.165387429550 -0.000012105832 -966.165387367036 0.000000062514 -966.165387474781 -0.000000107746 -966.165387481593 -0.000000006811 -966.165387482901 -0.000000001308 -966.165387482964 -0.000000000064 -966.165387482959 0.000000000005 -966.165387483 8 9.610422905047e+02 -5.759735359590e+03 2.076114128669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787503 -18.785115 -9.961051 -9.956858 -9.952972 -9.951877 -9.909219 -9.905693 -9.904623 -9.903198 -9.901703 -9.900832 -9.899679 -9.899590 -9.898598 -9.897928 -9.896688 -9.892959 -9.888411 -9.884862 -9.879553 -9.876962 -9.874326 -0.963940 -0.959561 -0.773193 -0.769914 -0.734471 -0.724558 -0.684206 -0.674408 -0.672136 -0.664111 -0.663308 -0.633423 -0.614583 -0.573924 -0.563617 -0.547712 -0.544773 -0.538214 -0.524655 -0.510103 -0.485721 -0.476759 -0.472401 -0.439635 -0.433314 -0.426670 -0.421482 -0.411180 -0.405570 -0.404619 -0.391423 -0.389509 -0.377167 -0.373412 -0.370673 -0.366576 -0.363437 -0.351616 -0.350223 -0.346709 -0.345481 -0.329005 -0.322644 -0.319175 -0.317829 -0.313806 -0.311142 -0.307849 -0.303321 -0.294602 -0.289691 -0.281666 -0.276416 -0.272009 -0.270011 -0.263604 -0.258016 -0.255087 -0.223821 -0.220773 -0.190493 -0.182449 -0.035143 -0.033415 -0.022603 -0.018549 0.049570 0.058567 0.081727 0.086237 0.091986 0.096810 0.101915 0.102353 0.104143 0.106350 0.108848 0.118309 0.124270 0.134082 0.135307 0.138814 0.144192 0.145156 0.151740 0.154302 0.157289 0.158643 0.159617 0.161713 0.165423 0.167286 0.173121 0.173797 0.177042 0.180674 0.182371 0.184360 0.188860 0.193864 0.198147 0.204000 0.205580 0.212840 0.216176 0.222825 0.227606 0.230877 0.237021 0.239433 0.244033 0.258416 0.261085 0.272315 0.274629 0.280647 0.284823 0.289677 0.300561 0.302050 0.306941 0.309528 0.312321 0.317295 0.320703 0.323332 0.329266 0.335053 0.337430 0.342731 0.346463 0.354676 0.357396 0.363899 0.366346 0.370689 0.374824 0.381418 0.383617 0.387847 0.395325 0.397112 0.401085 0.403727 0.407895 0.409936 0.414784 0.419226 0.426011 0.427963 0.434871 0.436858 0.442315 0.444851 0.449196 0.456211 0.464879 0.474325 0.481909 0.484165 0.488755 0.494604 0.512088 0.522956 0.534434 0.544781 0.551410 0.558801 0.568951 0.599208 0.604923 0.612595 0.624637 0.627326 0.636126 0.643625 0.647026 0.658706 0.670457 0.693430 0.712672 0.722986 0.750938 0.771065 0.781502 0.820628 0.845598 0.855144 0.868078 0.876616 0.894906 0.896753 0.901636 0.913547 0.924853 0.935301 0.942319 0.946492 0.961810 0.969143 0.989175 0.996761 1.009035 1.029151 1.033371 1.034283 1.043082 1.051372 1.062057 1.074410 1.087794 1.106183 1.112356 1.117718 1.122551 1.127830 1.128696 1.136962 1.159119 1.164999 1.169491 1.178588 1.193015 1.208920 1.230498 1.237374 1.251086 1.283261 1.293484 1.309223 1.317463 1.350277 1.374554 1.399292 1.425222 1.444068 1.490963 1.502009 1.790486 1.836048 22.281348 22.327403 22.483509 22.504907 22.533000 22.551791 22.556571 22.571518 22.582039 22.587318 22.631266 22.634201 22.654988 22.656655 22.674358 22.682615 22.691807 22.708057 22.726529 22.772563 22.794284 41.566003 41.580332 29.116111 29.116116 15.957210 15.956919 15.958823 15.958815 15.955936 15.956094 15.956351 15.955049 15.955301 15.954485 15.954816 15.954547 15.954957 15.956280 15.954478 15.959426 15.956456 15.958510 15.958198 15.957716 15.957610 2.505659 2.540431 1.502472 1.531894 1.405322 1.477229 1.610304 1.598766 1.596574 1.688041 1.369866 1.603275 1.596495 1.497926 1.459272 1.363494 1.410167 1.556531 1.538148 1.474531 1.275909 1.270657 1.324197 1.118155 1.272945 1.263499 1.267149 1.270116 1.086447 1.254525 1.194087 1.302525 1.173460 1.189704 1.188873 1.166829 1.062955 1.359256 1.066363 1.352117 1.295869 1.228983 1.188838 1.320578 1.278868 1.248231 1.193519 1.469849 1.419863 1.188860 1.307631 1.854302 1.344615 1.569941 1.892197 1.187374 1.311929 1.499266 1.132044 1.136983 1.665532 1.679504 1.370433 1.362364 1.579951 1.620341 1.836926 2.042888 1.099208 1.299660 1.127147 1.067029 1.422193 1.280402 1.461289 1.712156 1.258408 1.165450 1.146123 1.147507 1.155048 1.059089 1.167029 1.171214 1.178102 1.366173 1.156278 1.347566 1.065204 1.197571 1.476609 1.250803 1.525503 1.399573 1.172603 1.026873 1.162292 1.285062 1.349579 1.608824 1.562853 1.576433 1.189814 1.281029 1.485546 1.145084 1.237706 1.214086 1.143408 1.311198 1.265182 1.250893 1.278647 1.332950 1.406425 1.396349 1.329917 1.342748 1.456381 1.440232 1.549426 1.378886 1.975714 1.378070 1.637458 1.561017 1.572580 1.583662 1.410389 1.388397 1.354342 1.894643 1.441064 1.750300 1.682927 1.817464 1.658835 1.596163 1.564599 1.606023 1.827105 1.851582 1.777581 2.165726 1.682366 2.066720 1.566755 1.960966 1.925397 2.110959 1.988191 2.238940 2.304110 2.034578 2.160992 2.293930 1.945981 2.310742 1.895917 1.923439 2.080953 2.097991 2.019235 1.796357 2.055002 2.010701 1.819151 2.121125 1.625764 2.063091 2.174672 2.219055 3.207568 3.062463 2.452981 2.181573 1.757734 1.943932 2.022267 2.190175 2.500830 2.203417 2.311465 2.393595 2.490296 2.595989 2.504042 2.930798 2.777847 2.859563 2.814082 2.898467 2.831986 2.950392 3.016923 2.945135 2.990948 2.944555 2.939523 2.980586 2.988647 2.964873 2.960709 2.932554 3.030994 2.722859 3.001687 3.046959 2.858691 2.634907 2.609881 2.697359 2.589615 2.724079 2.636440 2.741313 2.630491 2.856185 2.755813 2.736939 2.623748 2.535315 2.639089 2.740748 2.817966 2.773820 2.772825 2.691854 2.685089 2.774589 2.725744 2.735707 2.764146 2.986014 2.810702 2.909131 2.920144 2.995814 5.390547 5.407041 57.409047 57.407592 57.406627 57.419427 57.406405 57.408683 57.405975 57.397596 57.407538 57.406259 57.400656 57.392723 57.387942 57.382905 57.395076 57.387456 57.375291 57.392505 57.398219 57.381203 57.383191 105.842059 105.841266 9.610422905047D+02 PT5279.400S Fri Oct 6 01:05:00 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85936 0.94239 0.90075 1.00636 1.31131 1.13269 0.19113 0.46620 0.32132 1.13229 0.85936 0.94290 0.89962 1.25885 1.06771 1.12383 0.41878 0.25342 0.30938 1.17437 0.81409 0.72574 0.56098 0.87115 0.85467 0.87897 0.03517 -0.01558 0.07853 1.17424 0.81408 0.71878 0.72620 0.87564 0.88391 0.92676 0.10598 0.13654 0.28181 1.17427 0.81422 0.72292 0.62511 0.92370 0.86056 0.88225 0.19544 0.05710 0.14649 1.17429 0.81422 0.72294 0.63398 0.86289 0.91281 0.88490 0.06897 0.19008 0.15274 1.17434 0.81392 0.75317 0.38604 0.91069 0.77905 0.91570 -0.16968 0.20267 -0.29294 1.17422 0.81433 0.72568 0.67830 0.92227 0.88016 0.91877 0.23418 0.14362 0.23265 1.17421 0.81437 0.72549 0.67650 0.90506 0.91823 0.90106 0.19720 0.23295 0.18152 1.17435 0.81396 0.74856 0.55811 0.92382 0.76812 0.93794 0.09158 0.24874 0.14847 1.17437 0.81400 0.75288 0.53336 0.93053 0.76276 0.93374 0.10417 0.25580 0.16145 1.17427 0.81409 0.74461 0.52128 0.93118 0.80869 0.92220 0.04426 0.28399 0.13807 1.17431 0.81406 0.74849 0.54141 0.93275 0.78738 0.92374 0.08484 0.24865 0.15175 1.17441 0.81400 0.77726 0.28169 0.77240 0.81686 0.96862 -0.05535 0.19391 -0.10229 1.17440 0.81411 0.74919 0.62541 0.83187 0.97296 0.78762 0.06678 0.20644 0.07963 1.17425 0.81412 0.72470 0.64879 0.88181 0.87834 0.91943 0.09404 0.11446 0.18616 1.17441 0.81411 0.74943 0.62648 0.94076 0.88411 0.76658 0.18364 0.09745 0.07406 1.17443 0.81402 0.78101 0.26092 0.80966 0.77955 0.96448 0.15409 -0.01555 -0.10273 1.17428 0.81417 0.74740 0.50325 0.82960 0.90873 0.92255 0.25660 0.04293 0.17326 1.17432 0.81411 0.75077 0.53293 0.80669 0.92150 0.91407 0.21720 0.10900 0.15677 1.17439 0.81410 0.75525 0.52102 0.77757 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0.59921 0.60492 0.61259 0.62464 0.62733 0.63613 0.64362 0.64703 0.65871 0.67046 0.69343 0.71267 0.72299 0.75094 0.77106 0.78150 0.82063 0.84560 0.85514 0.86808 0.87662 0.89491 0.89675 0.90164 0.91355 0.92485 0.93530 0.94232 0.94649 0.96181 0.96914 0.98918 0.99676 1.00903 1.02915 1.03337 1.03428 1.04308 1.05137 1.06206 1.07441 1.08779 1.10618 1.11236 1.11772 1.12255 1.12783 1.12870 1.13696 1.15912 1.16500 1.16949 1.17859 1.19301 1.20892 1.23050 1.23737 1.25109 1.28326 1.29348 1.30922 1.31746 1.35028 1.37455 1.39929 1.42522 1.44407 1.49096 1.50201 1.79049 1.83605 22.28135 22.32740 22.48351 22.50491 22.53300 22.55179 22.55657 22.57152 22.58204 22.58732 22.63127 22.63420 22.65499 22.65665 22.67436 22.68261 22.69181 22.70806 22.72653 22.77256 22.79428 41.56600 41.58033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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0.000001872 0.000002808 -0.000004632 0.000000621 -0.000003123 0.000001850 0.000001028 0.000001848 -0.000001463 -0.000002138 0.000005363 0.000000215 0.000003165 -0.000001317 0.000005045 -0.000009051 -0.000004752 0.000011375 0.000001311 -0.000000062 -0.000000255 0.000000075 0.000000306 0.000001224 0.000004555 -0.000002414 0.000006334 0.000006914 -0.000006838 0.000004066 0.000001331 -0.000002019 -0.000004793 0.000002501 -0.000002496 -0.000006780 -0.000004393 -0.000000337 -0.000002090 -0.000003732 -0.000000476 -0.000000034 -0.000002454 -0.000000033 0.000000579 -0.000006525 284.22349999999983 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000180391 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20306.inp" -scrdir="/scratch/" chk=000180391-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 000180391 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 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000048 0.110267 0.024229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1756.4135474883 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:8,9,5,6,23,21,22,16,19,20,10,11,12,13,17,15,4,3,7,18,14,2,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:51OOCCCCC3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s7;s7;s10;s11;s1s12s13;s1;s15;s2s16;s2;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745089 0.0851156 0.0742586 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= 18915 NPrTT= 94962 LenC2= 14693 LenP2D= 44183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.15D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 262 263 264 264 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.728381885376 -965.865116610588 -0.136734725212 -966.132086072833 -0.266969462245 -966.136683740335 -0.004597667502 -966.164042187920 -0.027358447585 -966.165079313409 -0.001037125489 -966.165109959133 -0.000030645724 -966.165126374724 -0.000016415591 -966.165331905587 -0.000205530863 -966.165336856266 -0.000004950679 -966.165335394360 0.000001461906 -966.165337328568 -0.000001934208 -966.165337370104 -0.000000041536 -966.165337370887 -0.000000000783 -966.165337371023 -0.000000000136 -966.165337371039 -0.000000000016 -966.165337371 16 9.610425693506e+02 -5.759735830101e+03 2.076114375891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652384 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= 630000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.77D+02 1.08D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.03D+02 2.25D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.85D-01 5.16D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.81D-05 6.08D-04. 75 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.00D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.27D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 7.26D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.089 -0.941 220.570 -7.443 -0.489 210.104 393.647 -8.494 357.215 -22.297 -1.593 439.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6349.200S Fri Oct 6 01:31:46 2017 -18.78751 -18.78511 -9.96105 -9.95686 -9.95297 -9.95188 -9.90922 -9.90569 -9.90462 -9.90319 -9.90170 -9.90084 -9.89967 -9.89959 -9.89860 -9.89792 -9.89669 -9.89295 -9.88840 -9.88485 -9.87955 -9.87696 -9.87432 -0.96394 -0.95956 -0.77320 -0.76991 -0.73447 -0.72456 -0.68420 -0.67440 -0.67214 -0.66411 -0.66331 -0.63342 -0.61458 -0.57392 -0.56362 -0.54771 -0.54477 -0.53821 -0.52465 -0.51010 -0.48572 -0.47676 -0.47240 -0.43963 -0.43331 -0.42667 -0.42148 -0.41118 -0.40557 -0.40462 -0.39142 -0.38951 -0.37717 -0.37341 -0.37067 -0.36658 -0.36343 -0.35162 -0.35022 -0.34671 -0.34548 -0.32900 -0.32264 -0.31917 -0.31783 -0.31381 -0.31114 -0.30785 -0.30332 -0.29460 -0.28969 -0.28167 -0.27642 -0.27201 -0.27001 -0.26360 -0.25802 -0.25509 -0.22382 -0.22077 -0.19049 -0.18245 -0.03513 -0.03341 -0.02260 -0.01855 0.04957 0.05857 0.08173 0.08624 0.09199 0.09681 0.10192 0.10235 0.10415 0.10635 0.10885 0.11831 0.12427 0.13408 0.13531 0.13881 0.14420 0.14516 0.15175 0.15431 0.15729 0.15865 0.15961 0.16171 0.16542 0.16728 0.17312 0.17380 0.17704 0.18068 0.18237 0.18436 0.18886 0.19387 0.19815 0.20400 0.20559 0.21285 0.21618 0.22283 0.22761 0.23088 0.23702 0.23943 0.24404 0.25843 0.26109 0.27232 0.27465 0.28067 0.28483 0.28968 0.30057 0.30207 0.30695 0.30953 0.31232 0.31729 0.32070 0.32334 0.32925 0.33505 0.33743 0.34276 0.34647 0.35469 0.35740 0.36390 0.36635 0.37069 0.37484 0.38144 0.38363 0.38783 0.39529 0.39712 0.40109 0.40373 0.40789 0.40995 0.41479 0.41920 0.42600 0.42796 0.43487 0.43686 0.44232 0.44487 0.44920 0.45622 0.46487 0.47432 0.48188 0.48413 0.48876 0.49461 0.51209 0.52296 0.53445 0.54482 0.55141 0.55882 0.56896 0.59922 0.60491 0.61258 0.62464 0.62733 0.63610 0.64361 0.64700 0.65866 0.67048 0.69346 0.71266 0.72299 0.75095 0.77108 0.78150 0.82062 0.84560 0.85515 0.86808 0.87661 0.89492 0.89676 0.90164 0.91356 0.92486 0.93530 0.94232 0.94648 0.96183 0.96916 0.98921 0.99676 1.00904 1.02918 1.03336 1.03428 1.04309 1.05133 1.06206 1.07441 1.08780 1.10618 1.11236 1.11773 1.12255 1.12784 1.12870 1.13699 1.15912 1.16500 1.16948 1.17860 1.19302 1.20892 1.23052 1.23737 1.25109 1.28326 1.29349 1.30927 1.31745 1.35029 1.37457 1.39929 1.42522 1.44408 1.49096 1.50201 1.79048 1.83605 22.28135 22.32740 22.48351 22.50491 22.53301 22.55179 22.55658 22.57152 22.58204 22.58732 22.63127 22.63421 22.65499 22.65666 22.67436 22.68262 22.69182 22.70806 22.72653 22.77257 22.79428 41.56600 41.58033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 H H H H H H H H -0.285031 -0.287556 0.013737 -0.625980 -0.396161 -0.411733 0.515052 -0.715240 -0.718497 -0.411459 -0.413700 -0.358808 -0.391682 0.355942 -0.287856 -0.450927 -0.290793 0.378342 -0.349905 -0.383158 -0.222334 -0.197506 -0.258278 0.208664 0.211050 0.202672 0.190777 0.226070 0.209126 0.193373 0.215240 0.216382 0.211318 0.221173 0.227121 0.213438 0.228635 0.233987 0.245589 0.243414 0.232462 0.213404 0.215068 0.215615 0.234820 0.214372 0.248795 0.245917 0.222314 0.225828 0.226909 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 23 O O C C C C C C C C C C C C C C C C C C C C C -0.285031 -0.287556 0.222401 -0.212257 0.020687 -0.009235 0.515052 -0.072300 -0.056765 -0.182824 -0.179713 -0.113220 -0.148268 0.355942 0.158010 -0.020244 0.158399 0.378342 -0.101110 -0.137241 -0.000020 0.028321 -0.031369 0.00000 -4.28961589e-02 -2.81668572e-01 -8.08835166e-02 2.69088890e+02 -9.41208169e-01 2.20569802e+02 -7.44281818e+00 -4.89287249e-01 2.10103515e+02 -9.0813 -5.0000 -0.0009 -0.0007 -0.0003 1.5022 7.3912 20.8062 29.3073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9667 20.1851 29.1038 31.0482 40.2377 49.1904 62.1038 70.0839 91.0828 104.7714 120.5946 153.4136 169.3094 183.5483 213.4791 220.5330 225.4606 233.2643 241.6402 286.2683 301.4399 326.1991 339.9694 358.1144 405.8234 411.3584 412.1546 422.3617 461.6880 463.7021 503.5766 509.5678 530.2263 579.5857 596.8714 609.9268 633.4270 691.8822 709.1781 732.3078 746.3860 758.2116 766.3203 780.5786 804.8007 813.3542 821.9306 822.6734 843.7283 848.3816 878.2657 888.6102 898.4343 932.8539 940.5589 946.2874 959.2037 961.6126 963.1153 968.8181 981.0062 983.1658 1004.2475 1004.7371 1021.7200 1027.9577 1048.1375 1056.9872 1080.3430 1082.3040 1092.0889 1117.6264 1125.4770 1132.8310 1150.3287 1166.7168 1177.9104 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