Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 29-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 69 70 392 (5D, 7F) def2SVP 132 132 C1[X(C14H28BN2O)] C1[X(C14H28BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 222.97359999999992 0 2 AuxInfo=1/0/N:39,43,29,33,20,24,14,13,37,11,28,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(7,8)(13,14);/CRV:7.3,8.3,10.3;1.3,3.3/rA:46nC3HHC3HOCHHHC3NC3C3HHNBHCHHHCHHHCCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s12;s20;s20;s20;s17;s24;s24;s24;s18;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s39;s39;s39;s37;s43;s43;s43;/rC:-.7234,-2.1384,-.1967;-.264,-2.2572,.7883;-.3125,-2.7608,-.9927;-2.082,-1.9018,-.2416;-2.682,-2.0124,-1.1532;-2.691,-1.2725,.7989;-4.0678,-1.0753,.6674;-4.6141,-2.0345,.6078;-4.4125,-.5252,1.5529;-4.3071,-.4761,-.2314;-.4813,.6667,-.2988;-.9056,1.243,.8739;-2.409,1.8168,-.6256;-2.0808,1.9379,.6804;-3.2454,2.2244,-1.1852;-2.5815,2.4612,1.4892;-1.4365,1.0379,-1.2173;.6203,-.37,-.6443;.6681,-.5138,-1.8525;-.3305,1.009,2.1738;-.2967,-.0682,2.3828;.6831,1.4241,2.2347;-.9584,1.4958,2.93;-1.4235,.6944,-2.6211;-.5137,1.0751,-3.1064;-1.4537,-.3944,-2.7556;-2.3041,1.1441,-3.0973;2.0933,-.6856,.0007;2.2041,-.9312,1.5156;3.1752,-1.3861,1.7736;2.1213,-.0157,2.1147;1.4298,-1.6298,1.8709;2.5588,-1.9905,-.6823;2.5928,-1.8821,-1.7777;3.558,-2.3052,-.3396;1.8754,-2.8218,-.4533;3.0513,.4775,-.4427;2.9331,.5545,-1.5389;2.6777,1.8444,.1396;1.6303,2.1093,-.0644;2.8351,1.8755,1.231;3.31,2.6352,-.2938;4.5393,.2187,-.1699;4.9085,-.6901,-.665;5.1469,1.0599,-.5395;4.7425,.1217,.9091; /usr/local/CompChem/Gaussian/g16/g16 Output=66_OlefOMe_TS_2.log chk=66_OlefOMe_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 1 1 1 2 3 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 24 24 24 28 28 28 29 29 29 33 33 33 37 37 37 39 39 39 43 43 43 2 3 4 32 36 5 6 7 8 9 10 12 17 18 14 20 14 15 17 16 24 19 28 21 22 23 25 26 27 29 33 37 30 31 32 34 35 36 38 39 43 40 41 42 44 45 46 1.0934 1.0907 1.3798 2.1059 2.2542 1.0969 1.36 1.397 1.1055 1.0979 1.1064 1.3739 1.3762 1.5516 1.3789 1.4405 1.352 1.0858 1.3793 1.0857 1.4453 1.2177 1.6387 1.0978 1.097 1.0968 1.0992 1.0975 1.0975 1.5387 1.5446 1.5707 1.103 1.0973 1.1017 1.1013 1.1022 1.1002 1.1052 1.5321 1.5348 1.0994 1.1032 1.1014 1.0987 1.1016 1.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 1 1 5 4 6 6 6 8 8 9 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 12 12 12 21 21 22 17 17 17 25 25 26 18 18 18 29 29 33 28 28 28 30 30 31 2 28 28 28 34 34 35 3 28 28 28 38 38 39 37 37 37 40 40 41 37 37 37 44 44 45 1 1 1 2 3 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 32 33 33 33 33 33 33 36 37 37 37 37 37 37 39 39 39 39 39 39 43 43 43 43 43 43 3 4 4 32 36 5 6 6 7 8 9 10 9 10 10 17 18 18 14 20 20 15 17 17 13 16 16 13 24 24 19 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 33 37 33 37 37 30 31 32 31 32 32 29 34 35 36 35 36 36 33 38 39 43 39 43 43 40 41 42 41 42 42 44 45 46 45 46 46 115.9214 117.4917 116.4291 140.2397 101.9184 123.2489 119.695 115.95 115.7594 111.6897 107.7139 111.476 108.8479 108.6106 108.4175 104.0146 133.5999 121.6283 110.7843 125.3664 123.2787 130.6331 107.0877 122.2766 107.2935 122.1028 130.6035 110.8173 125.3031 123.8654 109.1284 132.7825 109.4219 110.0896 110.9451 108.7576 109.4037 108.776 108.8258 110.7299 110.7716 108.4697 108.1947 109.3076 109.3467 118.8777 105.0438 107.1291 106.1857 110.6258 108.4782 111.0667 113.5063 111.6022 106.4307 106.3734 107.4589 126.0439 111.4679 112.1433 111.0484 108.0209 107.4867 106.4168 122.1798 105.4516 113.8696 114.602 106.7782 106.9602 108.6199 112.1309 111.4909 110.5506 108.2246 107.5178 106.6881 112.6522 110.2707 111.5657 107.1644 107.8373 107.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 4 2 4 2 2 3 3 1 1 1 5 4 4 4 17 17 18 18 12 12 18 18 12 12 17 17 11 11 20 20 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 29 29 29 37 37 37 18 18 18 29 29 29 33 33 33 28 30 31 28 34 35 28 28 28 38 38 38 43 43 43 28 28 28 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 3 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 33 33 33 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 3 3 4 4 4 4 32 36 6 6 7 7 7 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 20 20 14 14 14 14 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 32 32 32 36 36 36 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 32 32 36 36 5 6 5 6 29 33 7 7 8 9 10 14 20 14 20 13 24 13 24 19 28 19 28 13 16 13 16 21 22 23 21 22 23 12 16 12 16 11 24 11 24 25 26 27 25 26 27 29 33 37 29 33 37 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 43 38 39 43 38 39 43 2 2 2 3 3 3 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 80.6035 -135.2226 -35.4843 179.9544 -164.3899 28.1304 -20.3967 172.1236 2.8891 -79.194 -179.9975 11.6346 62.8306 -177.6961 -58.8753 0.2064 171.7451 -169.5468 1.9919 0.1245 178.7948 171.4225 -9.9072 -176.142 -32.9622 15.553 158.7328 -0.4637 179.6799 -172.2118 7.9318 -53.3184 67.9311 -172.4063 117.2105 -121.54 -1.8774 -178.8886 0.9512 0.519 -179.6413 -0.41 -179.1032 179.0582 0.3651 -59.1911 60.8501 -179.1339 119.3121 -120.6467 -0.6307 52.6971 171.2432 -73.5264 -164.2001 -45.654 69.5764 165.0123 -75.1144 46.4942 47.0601 166.9334 -71.458 -70.4482 49.4251 171.0336 57.892 179.1526 -61.9302 -175.3288 -54.0682 64.849 -56.399 64.8616 -176.2212 -51.1036 65.6285 -168.4537 177.9031 -65.3649 60.5529 61.8111 178.5432 -55.539 -12.7969 -134.0816 112.2492 59.5052 -62.6615 -178.1901 -53.5967 67.9347 -173.5628 62.3614 -176.1072 -57.6047 177.3912 -61.0774 57.4251 58.3208 177.9924 -63.1355 -58.1657 61.5059 -179.622 -173.077 -53.4054 65.4667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 410 A 392 A 646 410 1475.5987887253 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.11701 0.00021 0.00117 0.00146 0.00176 0.00233 0.00246 0.00330 0.00429 0.00458 0.00572 0.00575 0.00696 0.00757 0.00871 0.01154 0.01247 0.01314 0.01581 0.01823 0.02016 0.02106 0.02489 0.02830 0.03531 0.03593 0.03750 0.03889 0.04075 0.04157 0.04331 0.04385 0.04519 0.04591 0.04609 0.04624 0.04754 0.04825 0.05023 0.05517 0.05951 0.05996 0.06017 0.06062 0.06730 0.07357 0.08444 0.08541 0.08580 0.08664 0.09304 0.09538 0.10255 0.10611 0.10974 0.11475 0.11649 0.12043 0.12180 0.12477 0.13152 0.13218 0.13235 0.13407 0.13713 0.14072 0.14140 0.14837 0.15104 0.15700 0.17075 0.17474 0.17698 0.17899 0.18540 0.18692 0.18783 0.19030 0.20589 0.21388 0.21507 0.21869 0.22627 0.22895 0.24049 0.24825 0.25266 0.26953 0.28213 0.29256 0.29823 0.30374 0.31787 0.32226 0.32722 0.32895 0.33226 0.33543 0.33565 0.33778 0.33887 0.33984 0.34114 0.34148 0.34261 0.34280 0.34510 0.34756 0.34866 0.34954 0.35021 0.35071 0.35125 0.35175 0.35299 0.35515 0.35530 0.35629 0.37336 0.38190 0.38281 0.39387 0.41011 0.41277 0.41902 0.44485 0.45200 0.47653 0.51158 0.57850 0.75808 1.01937 1.009917636e-10 0.00000000e+00 Linear search 1 2 0.00018089 0.00000004 0.00000002 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 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 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 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-0.00003 -0.00003 -0.00003 -0.00025 -0.00030 -0.00031 -0.00013 -0.00013 -0.00012 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 2.06434 2.05974 2.59319 3.96141 4.26291 2.07283 2.56757 2.64099 2.08896 2.07457 2.09018 2.60143 2.60557 2.92197 2.60626 2.72112 2.55477 2.05204 2.60656 2.05169 2.72955 2.30012 3.09512 2.07513 2.07329 2.07279 2.07780 2.07433 2.07411 2.90777 2.91899 2.96890 2.08432 2.07326 2.08201 2.08116 2.08286 2.07912 2.08853 2.89515 2.90026 2.07762 2.08465 2.08123 2.07632 2.08161 2.08294 2.03480 2.06122 2.04268 2.49147 1.77278 2.14977 2.09481 2.02382 2.02147 1.94924 1.87920 1.94573 1.89947 1.89662 1.89227 1.81384 2.33375 2.12239 1.93304 2.18862 2.15134 2.27917 1.87011 2.13386 1.87379 2.13071 2.27868 1.93394 2.18605 2.16276 1.91015 2.32501 1.91293 1.92329 1.93666 1.89838 1.90861 1.89805 1.89825 1.93325 1.93422 1.89381 1.88735 1.90717 1.90783 2.07612 1.83630 1.86566 1.85369 1.93065 1.89306 1.93835 1.98072 1.94856 1.85798 1.85623 1.87514 2.18865 1.94543 1.95693 1.93898 1.88529 1.87609 1.85680 2.12780 1.84051 1.98700 2.00022 1.86369 1.86659 1.89625 1.95635 1.94586 1.92927 1.88937 1.87693 1.86217 1.96632 1.92419 1.94745 1.87025 1.88225 1.86904 1.37273 -2.33604 -0.55784 -3.13838 -2.88838 0.44465 -0.31651 3.01652 0.04048 -1.41568 -3.14019 0.17948 1.10316 -3.09573 -1.02230 0.00155 2.99371 -2.96115 0.03102 0.00491 3.11571 2.99491 -0.17748 -3.08127 -0.54934 0.26452 2.79646 -0.00746 3.13747 -3.00341 0.14152 -0.94387 1.17272 -3.02302 2.03046 -2.13614 -0.04869 -3.12055 0.01732 0.01016 -3.13516 -0.00961 -3.12090 3.12220 0.01091 -1.03248 1.06239 -3.12595 2.07441 -2.11390 -0.01905 0.89967 2.97229 -1.30046 -2.85227 -0.77965 1.23078 2.88647 -1.30432 0.81796 0.82286 2.91525 -1.24565 -1.22792 0.86447 2.98676 1.00902 3.12511 -1.08291 -3.05801 -0.94193 1.13324 -0.98237 1.13372 -3.07430 -0.88698 1.15025 -2.93490 3.11147 -1.13448 1.06355 1.08502 3.12225 -0.96291 -0.21532 -2.33220 1.96694 1.04616 -1.08655 -3.10267 -0.93076 1.19048 -3.02445 1.09295 -3.06900 -1.00074 3.10060 -1.06134 1.00691 1.02266 3.11101 -1.09763 -1.01033 1.07801 -3.13063 -3.01610 -0.92775 1.14679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000784 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.786588e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 24 24 24 28 28 28 29 29 29 33 33 33 37 37 37 39 39 39 43 43 43 2 3 4 32 36 5 6 7 8 9 10 12 17 18 14 20 14 15 17 16 24 19 28 21 22 23 25 26 27 29 33 37 30 31 32 34 35 36 38 39 43 40 41 42 44 45 46 1.0924 1.09 1.3723 2.0962 2.256 1.0969 1.3587 1.3976 1.1054 1.0978 1.1061 1.3766 1.3788 1.5462 1.3792 1.44 1.3519 1.0859 1.3793 1.0857 1.4444 1.2172 1.6379 1.0981 1.0971 1.0969 1.0995 1.0977 1.0976 1.5387 1.5447 1.5711 1.103 1.0971 1.1017 1.1013 1.1022 1.1002 1.1052 1.532 1.5348 1.0994 1.1031 1.1013 1.0987 1.1015 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 5 4 6 6 6 8 8 9 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 12 12 12 21 21 22 17 17 17 25 25 26 18 18 18 29 29 33 28 28 28 30 30 31 2 28 28 28 34 34 35 3 28 28 28 38 38 39 37 37 37 40 40 41 37 37 37 44 44 45 1 1 1 2 3 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 32 33 33 33 33 33 33 36 37 37 37 37 37 37 39 39 39 39 39 39 43 43 43 43 43 43 3 4 4 32 36 5 6 6 7 8 9 10 9 10 10 17 18 18 14 20 20 15 17 17 13 16 16 13 24 24 19 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 33 37 33 37 37 30 31 32 31 32 32 29 34 35 36 35 36 36 33 38 39 43 39 43 43 40 41 42 41 42 42 44 45 46 45 46 46 116.5904 118.0962 117.0359 142.7525 101.563 123.1732 120.0233 115.9563 115.8216 111.683 107.67 111.4819 108.8317 108.6686 108.4188 103.9255 133.7142 121.6036 110.755 125.3982 123.2622 130.5868 107.1493 122.261 107.3602 122.0807 130.5588 110.8066 125.2515 123.9169 109.4443 133.2128 109.6043 110.1966 110.9612 108.7694 109.3554 108.7512 108.7612 110.7672 110.8232 108.507 108.1377 109.273 109.3099 118.9538 105.2121 106.8943 106.2076 110.618 108.4646 111.0574 113.4884 111.6449 106.4539 106.3524 107.4398 125.4019 111.4648 112.1242 111.0949 108.0196 107.4922 106.3871 121.9036 105.4537 113.8465 114.604 106.7816 106.9477 108.6471 112.0907 111.4893 110.5389 108.2529 107.54 106.6947 112.6616 110.2482 111.5805 107.1573 107.845 107.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 2 3 3 1 1 1 5 4 4 4 17 17 18 18 12 12 18 18 12 12 17 17 11 11 20 20 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 29 29 29 37 37 37 18 18 18 29 29 29 33 33 33 28 30 31 28 34 35 28 28 28 38 38 38 43 43 43 28 28 28 38 38 38 39 39 1 1 1 1 1 1 1 1 2 3 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 33 33 33 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 3 3 4 4 4 4 32 36 6 6 7 7 7 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 20 20 14 14 14 14 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 32 32 32 36 36 36 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 32 32 36 36 5 6 5 6 29 33 7 7 8 9 10 14 20 14 20 13 24 13 24 19 28 19 28 13 16 13 16 21 22 23 21 22 23 12 16 12 16 11 24 11 24 25 26 27 25 26 27 29 33 37 29 33 37 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 43 38 39 43 38 39 43 2 2 2 3 3 3 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 78.6663 -133.8282 -31.9516 -179.8074 -165.495 25.4765 -18.1333 172.8383 2.2892 -81.1293 -179.9167 10.2885 63.2067 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0484720466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.97359999999992 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0.6391918 0.2868627 0.2641029 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 408 408 408 408 408 MxSgAt= 46 MxSgA2= 46. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 408 408 408 408 408 MxSgAt= 46 MxSgA2= 46. 1 0.7850 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. 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. 13905 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 1.62D-01 1.47D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 2.32D-02 4.53D-02. 135 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 1.23D-03 7.18D-03. 135 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 2.35D-05 6.89D-04. 135 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 2.64D-07 4.95D-05. 135 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 2.55D-09 3.13D-06. 133 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 2.11D-11 2.99D-07. 60 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 1.43D-13 2.53D-08. 3 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 1.20D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1006 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 219.505 3.565 211.021 0.265 5.215 203.430 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 C H H C H O C H H H C N C C H H N B H C H H H C H H H C C H H H C H H H C H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 -0.06971 0.00921 0.00445 0.10599 -0.00728 0.03106 -0.00145 0.00142 -0.00025 0.00126 -0.00823 0.03658 -0.00214 -0.00308 -0.00022 -0.00021 0.02879 0.06941 -0.00557 -0.00455 0.00181 0.00195 0.00006 -0.00049 0.00200 0.00191 -0.00002 -0.01433 0.00211 -0.00011 -0.00004 -0.00010 0.00291 -0.00003 0.00001 -0.00007 0.02271 0.00016 0.00610 0.00000 0.00001 -0.00003 0.00233 0.00005 0.00025 -0.00001 -78.36748 41.16943 19.90637 119.15431 -32.52875 -18.82818 -1.62746 6.34237 -1.12238 5.62388 -9.25025 11.81772 -2.40872 -3.45943 -0.98857 -0.93556 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0.003279613 0.000504700 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7839 0.7839 0.7839 open 1 1 1 -759.071414814915 -759.071435927062 -0.000021112146 -759.071437140426 -0.000001213364 -759.071437172400 -0.000000031974 -759.071437184857 -0.000000012456 -759.071437185871 -0.000000001014 -759.071437186265 -0.000000000394 -759.071437186328 -0.000000000063 -759.071437186376 -0.000000000048 -759.071437186394 -0.000000000018 -759.071437186376 0.000000000017 -759.071437186379 -0.000000000003 -759.071437186 12 0.7839 7.500984975048e+02 -4.707576720522e+03 1.723719846392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517186 LenY= 1572348645 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7839 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C H H C H O C H H H C N C C H H N B H C H H H C H H H C C H H H C H H H C H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 -0.06083 0.00872 0.00426 0.09432 -0.00672 0.02844 -0.00141 0.00134 -0.00022 0.00116 -0.00741 0.04024 -0.00241 -0.00344 -0.00025 -0.00024 0.03157 0.06822 -0.00578 -0.00502 0.00205 0.00214 0.00006 -0.00130 0.00222 0.00210 -0.00002 -0.01518 0.00228 -0.00010 -0.00004 -0.00010 0.00300 -0.00003 0.00001 -0.00007 0.02364 0.00018 0.00667 -0.00000 0.00001 -0.00003 0.00242 0.00005 0.00025 -0.00001 -68.38315 38.97747 19.04001 106.03842 -30.02875 -17.24115 -1.58284 6.00045 -0.98554 5.20708 -8.33019 13.00060 -2.70584 -3.86801 -1.12269 -1.06787 10.20069 97.85368 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1.34054 1.36261 1.37150 1.38109 1.38924 1.40634 1.42906 1.43867 1.45263 1.47516 1.50775 1.51132 1.52109 1.54977 1.57980 1.59306 1.59990 1.60671 1.61366 1.61890 1.63422 1.64733 1.65488 1.66351 1.66779 1.67373 1.68013 1.68682 1.69267 1.69940 1.71625 1.72091 1.75018 1.75199 1.79140 1.79445 1.80767 1.81426 1.83082 1.83571 1.84874 1.85539 1.85775 1.86304 1.86765 1.87761 1.87789 1.88201 1.89260 1.89338 1.90094 1.90765 1.91325 1.91674 1.92972 1.93368 1.93652 1.94914 1.95523 1.95876 1.96361 1.96810 1.97422 1.98000 1.98940 1.99437 2.00124 2.00891 2.01735 2.03478 2.03965 2.04113 2.06137 2.06753 2.07333 2.07798 2.08564 2.09907 2.10308 2.10681 2.12010 2.13443 2.13935 2.15556 2.15784 2.16255 2.16861 2.18889 2.22108 2.22238 2.24343 2.24783 2.25563 2.26650 2.27977 2.29304 2.31594 2.33714 2.34704 2.36026 2.37403 2.38990 2.39010 2.40818 2.41155 2.43326 2.44244 2.46300 2.46600 2.48136 2.49064 2.50817 2.51552 2.53611 2.54056 2.54878 2.57147 2.57724 2.58139 2.59768 2.60128 2.63699 2.64379 2.66943 2.68143 2.68371 2.71166 2.71433 2.73647 2.74134 2.75137 2.75472 2.76277 2.77467 2.78700 2.80964 2.81877 2.84622 2.86188 2.88555 2.89344 2.90092 2.90591 2.92922 2.95830 2.96584 2.97466 2.99421 3.00154 3.00316 3.01182 3.01963 3.03705 3.04348 3.05065 3.05356 3.06904 3.07350 3.10736 3.14068 3.14309 3.15576 3.17253 3.19211 3.20041 3.21151 3.23587 3.25029 3.25380 3.44625 3.50346 3.51625 3.61019 3.69138 2-A. -1.84295049e+00 -1.02929291e+00 -4.13992737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6843 -2.6162 -0.1052 5.3664 -107.2235 -116.4020 -106.4779 3.8570 -3.3285 2.2365 2.8110 -6.3675 3.5565 3.8570 -3.3285 2.2365 -100.0035 -10.9892 -2.7584 -18.7988 -12.1017 3.0166 -26.9273 -15.1166 -2.3870 -3.7846 -4094.0780 -1525.5641 -1012.0556 -7.8095 16.3294 13.9727 8.1998 -6.6407 3.2683 -918.3174 -849.2090 -403.1611 -7.6353 1.3871 15.9049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -759.0714372 0.78391 0. 0.750273 3.587E-9 1.723E-6 2.0958755,-4.7734566,2.677581,-2.8788392,2.4456096,1.5984004 C01 [X(C14H28B1N2O1)] -1.8448134 1.0256158 0.0489911 -0.000007244 0.000003119 -0.000002152 0.000003938 -0.000001700 -0.000005023 0.000002998 -0.000003743 0.000006173 0.000001492 0.000000837 -0.000000354 0.000000272 -0.000000574 -0.000000190 0.000000025 -0.000001168 -0.000001156 0.000000020 0.000000400 -0.000000542 -0.000000122 -0.000000031 -0.000000872 -0.000000334 -0.000000013 -0.000000908 -0.000000623 -0.000000821 -0.000000853 0.000000895 -0.000001658 -0.000002460 -0.000000372 -0.000000166 0.000000964 0.000000051 -0.000000130 -0.000000973 -0.000000365 0.000001628 -0.000001483 0.000000084 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Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 132 C1[X(C14H28BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.97359999999992 AuxInfo=1/0/N:39,43,29,33,20,24,14,13,37,11,28,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(7,8)(13,14);/CRV:7.3,8.3,10.3;1.3,3.3/rA:46nC3HHC3HOCHHHC3NC3C3HHNBHCHHHCHHHCCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s12;s20;s20;s20;s17;s24;s24;s24;s18;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s39;s39;s39;s37;s43;s43;s43;/rC:-.7319,-2.1437,-.2132;-.2508,-2.2419,.7626;-.3158,-2.7408,-1.0246;-2.082,-1.9006,-.2465;-2.6901,-2.0141,-1.1524;-2.689,-1.2899,.8045;-4.066,-1.0873,.6785;-4.615,-2.0443,.6087;-4.4066,-.5478,1.5719;-4.3057,-.4759,-.2115;-.4794,.6727,-.3032;-.9065,1.2518,.8704;-2.4185,1.8079,-.6286;-2.0875,1.937,.6758;-3.2591,2.2087,-1.1871;-2.5898,2.461,1.4832;-1.4435,1.0326,-1.2209;.626,-.3517,-.6489;.6694,-.5095,-1.855;-.3291,1.0263,2.1701;-.3005,-.049,2.3909;.6873,1.4358,2.2245;-.951,1.5246,2.9238;-1.4294,.6881,-2.6235;-.525,1.0787,-3.1118;-1.4469,-.4012,-2.758;-2.316,1.1268,-3.099;2.0926,-.6814,.0016;2.1968,-.9289,1.5167;3.1656,-1.387,1.7777;2.1145,-.0135,2.1159;1.4193,-1.6254,1.8692;2.5545,-1.9876,-.6814;2.5945,-1.8775,-1.7765;3.5504,-2.3078,-.3343;1.8664,-2.8164,-.4574;3.0578,.4779,-.4374;2.9388,.5611,-1.533;2.6931,1.8441,.1522;1.6458,2.1136,-.0456;2.8566,1.8702,1.2429;3.3266,2.6337,-.2816;4.5444,.2081,-.168;4.9084,-.6978,-.6721;5.1563,1.0495,-.53;4.748,.0998,.9099; coments Redundant internal coordinates found in file. (old form). 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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_OlefOMe_TS_2.chk" Berny optimization. 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 1 1 1 2 3 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 24 24 24 28 28 28 29 29 29 33 33 33 37 37 37 39 39 39 43 43 43 2 3 4 32 36 5 6 7 8 9 10 12 17 18 14 20 14 15 17 16 24 19 28 21 22 23 25 26 27 29 33 37 30 31 32 34 35 36 38 39 43 40 41 42 44 45 46 1.0924 1.09 1.3723 2.0962 2.256 1.0969 1.3587 1.3976 1.1054 1.0978 1.1061 1.3766 1.3788 1.5462 1.3792 1.44 1.3519 1.0859 1.3793 1.0857 1.4444 1.2172 1.6379 1.0981 1.0971 1.0969 1.0995 1.0977 1.0976 1.5387 1.5447 1.5711 1.103 1.0971 1.1017 1.1013 1.1022 1.1002 1.1052 1.532 1.5348 1.0994 1.1031 1.1013 1.0987 1.1015 1.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 1 1 5 4 6 6 6 8 8 9 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 12 12 12 21 21 22 17 17 17 25 25 26 18 18 18 29 29 33 28 28 28 30 30 31 2 28 28 28 34 34 35 3 28 28 28 38 38 39 37 37 37 40 40 41 37 37 37 44 44 45 1 1 1 2 3 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 32 33 33 33 33 33 33 36 37 37 37 37 37 37 39 39 39 39 39 39 43 43 43 43 43 43 3 4 4 32 36 5 6 6 7 8 9 10 9 10 10 17 18 18 14 20 20 15 17 17 13 16 16 13 24 24 19 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 33 37 33 37 37 30 31 32 31 32 32 29 34 35 36 35 36 36 33 38 39 43 39 43 43 40 41 42 41 42 42 44 45 46 45 46 46 116.5904 118.0962 117.0359 142.7525 101.563 123.1732 120.0233 115.9563 115.8216 111.683 107.67 111.4819 108.8317 108.6686 108.4188 103.9255 133.7142 121.6036 110.755 125.3982 123.2622 130.5868 107.1493 122.261 107.3602 122.0807 130.5588 110.8066 125.2515 123.9169 109.4443 133.2128 109.6043 110.1966 110.9612 108.7694 109.3554 108.7512 108.7612 110.7672 110.8232 108.507 108.1377 109.273 109.3099 118.9538 105.2121 106.8943 106.2076 110.618 108.4646 111.0574 113.4884 111.6449 106.4539 106.3524 107.4398 125.4019 111.4648 112.1242 111.0949 108.0196 107.4922 106.3871 121.9036 105.4537 113.8465 114.604 106.7816 106.9477 108.6471 112.0907 111.4893 110.5389 108.2529 107.54 106.6947 112.6616 110.2482 111.5805 107.1573 107.845 107.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 4 2 4 2 2 3 3 1 1 1 5 4 4 4 17 17 18 18 12 12 18 18 12 12 17 17 11 11 20 20 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 29 29 29 37 37 37 18 18 18 29 29 29 33 33 33 28 30 31 28 34 35 28 28 28 38 38 38 43 43 43 28 28 28 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 3 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 33 33 33 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 3 3 4 4 4 4 32 36 6 6 7 7 7 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 20 20 14 14 14 14 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 32 32 32 36 36 36 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 32 32 36 36 5 6 5 6 29 33 7 7 8 9 10 14 20 14 20 13 24 13 24 19 28 19 28 13 16 13 16 21 22 23 21 22 23 12 16 12 16 11 24 11 24 25 26 27 25 26 27 29 33 37 29 33 37 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 43 38 39 43 38 39 43 2 2 2 3 3 3 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 78.6663 -133.8282 -31.9516 -179.8074 -165.495 25.4765 -18.1333 172.8383 2.2892 -81.1293 -179.9167 10.2885 63.2067 -177.3718 -58.5733 0.0904 171.5247 -169.6571 1.7773 0.2804 178.517 171.5926 -10.1709 -176.5429 -31.4709 15.1601 160.2322 -0.4289 179.7639 -172.0802 8.1126 -54.1024 67.1688 -173.2308 116.3094 -122.4194 -2.819 -178.7924 0.9925 0.5825 -179.6325 -0.5506 -178.8152 178.8881 0.6235 -59.1507 60.8773 -179.0971 118.8628 -121.1093 -1.0836 51.5446 170.2962 -74.5145 -163.4231 -44.6714 70.5179 165.3724 -74.7434 46.859 47.1366 167.0208 -71.3767 -70.3641 49.5201 171.1225 57.8049 179.0481 -62.0536 -175.2188 -53.9756 64.9228 -56.2933 64.9499 -176.1517 -50.8186 65.9066 -168.1559 178.2746 -65.0002 60.9373 62.1685 178.8937 -55.1688 -12.3228 -133.6076 112.7154 59.9477 -62.2474 -177.7626 -53.3234 68.2149 -173.2829 62.6267 -175.835 -57.3328 177.6571 -60.8046 57.6975 58.6026 178.2559 -62.8812 -57.8794 61.7739 -179.3632 -172.8016 -53.1483 65.7145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09717 0.00023 0.00101 0.00154 0.00173 0.00190 0.00256 0.00305 0.00392 0.00444 0.00565 0.00582 0.00676 0.00742 0.00948 0.01149 0.01250 0.01324 0.01594 0.01900 0.01984 0.02165 0.02466 0.02809 0.03537 0.03635 0.03758 0.04031 0.04083 0.04279 0.04364 0.04411 0.04479 0.04578 0.04598 0.04620 0.04725 0.04813 0.05132 0.05498 0.05898 0.05983 0.06045 0.06076 0.06711 0.07266 0.08354 0.08524 0.08591 0.08672 0.09315 0.09642 0.10254 0.10615 0.10994 0.11461 0.11657 0.12027 0.12130 0.12521 0.13126 0.13194 0.13253 0.13401 0.13729 0.13974 0.14140 0.14754 0.15064 0.15700 0.17082 0.17422 0.17703 0.17865 0.18496 0.18690 0.18756 0.19076 0.20150 0.21301 0.21605 0.21688 0.22588 0.23110 0.24109 0.24210 0.24892 0.26931 0.27723 0.29172 0.29561 0.30273 0.31680 0.32168 0.32799 0.32909 0.33222 0.33395 0.33575 0.33786 0.33849 0.33993 0.34104 0.34155 0.34262 0.34284 0.34414 0.34741 0.34904 0.34996 0.35044 0.35047 0.35131 0.35175 0.35260 0.35333 0.35517 0.35559 0.37248 0.38164 0.38262 0.39361 0.41202 0.41587 0.42769 0.44261 0.45188 0.47517 0.50237 0.57789 0.77720 1.06632 A65 D4 A58 D1 R3 1 -0.36759 0.30750 -0.25996 0.24267 0.23556 D6 D5 D27 D7 D53 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00018817 0.00000003 0.00000002 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 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 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 2.06434 2.05974 2.59320 3.96116 4.26325 2.07283 2.56757 2.64099 2.08896 2.07457 2.09018 2.60143 2.60556 2.92198 2.60626 2.72112 2.55477 2.05204 2.60656 2.05169 2.72955 2.30012 3.09511 2.07514 2.07328 2.07279 2.07780 2.07433 2.07411 2.90777 2.91899 2.96889 2.08432 2.07326 2.08201 2.08116 2.08286 2.07912 2.08853 2.89515 2.90026 2.07762 2.08465 2.08123 2.07632 2.08161 2.08294 2.03489 2.06117 2.04266 2.49150 1.77261 2.14978 2.09480 2.02382 2.02147 1.94924 1.87920 1.94573 1.89947 1.89663 1.89227 1.81384 2.33375 2.12238 1.93304 2.18861 2.15133 2.27917 1.87011 2.13386 1.87379 2.13071 2.27868 1.93394 2.18605 2.16276 1.91016 2.32500 1.91296 1.92329 1.93664 1.89838 1.90861 1.89807 1.89824 1.93325 1.93423 1.89380 1.88736 1.90717 1.90782 2.07613 1.83630 1.86566 1.85367 1.93065 1.89307 1.93832 1.98075 1.94857 1.85797 1.85620 1.87518 2.18868 1.94543 1.95694 1.93897 1.88530 1.87609 1.85681 2.12762 1.84051 1.98700 2.00022 1.86369 1.86659 1.89625 1.95635 1.94586 1.92927 1.88937 1.87693 1.86217 1.96632 1.92419 1.94745 1.87025 1.88225 1.86904 1.37299 -2.33574 -0.55766 -3.13823 -2.88843 0.44465 -0.31649 3.01660 0.03995 -1.41597 -3.14014 0.17957 1.10317 -3.09572 -1.02230 0.00158 2.99367 -2.96107 0.03102 0.00489 3.11571 2.99486 -0.17752 -3.08125 -0.54927 0.26459 2.79658 -0.00749 3.13747 -3.00337 0.14159 -0.94427 1.17232 -3.02345 2.02998 -2.13662 -0.04920 -3.12052 0.01732 0.01017 -3.13518 -0.00961 -3.12091 3.12219 0.01088 -1.03237 1.06251 -3.12583 2.07455 -2.11376 -0.01891 0.89962 2.97223 -1.30052 -2.85227 -0.77966 1.23077 2.88629 -1.30452 0.81784 0.82269 2.91506 -1.24576 -1.22809 0.86429 2.98665 1.00889 3.12498 -1.08304 -3.05814 -0.94205 1.13312 -0.98250 1.13359 -3.07443 -0.88695 1.15029 -2.93487 3.11148 -1.13447 1.06356 1.08504 3.12228 -0.96288 -0.21507 -2.33189 1.96725 1.04628 -1.08642 -3.10254 -0.93067 1.19058 -3.02436 1.09304 -3.06890 -1.00065 3.10070 -1.06124 1.00701 1.02281 3.11115 -1.09748 -1.01019 1.07816 -3.13048 -3.01596 -0.92761 1.14694 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00027 -0.00016 -0.00014 0.00004 -0.00000 -0.00002 -0.00007 0.00047 0.00028 -0.00006 -0.00010 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00008 -0.00000 0.00002 -0.00001 0.00006 0.00003 -0.00000 -0.00005 -0.00006 -0.00011 0.00002 -0.00000 -0.00005 -0.00008 0.00035 0.00036 0.00038 0.00044 0.00045 0.00047 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00016 -0.00017 -0.00016 -0.00019 -0.00021 -0.00020 0.00003 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00015 0.00017 0.00009 0.00014 0.00016 0.00008 0.00014 0.00015 0.00008 0.00012 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 0.00011 0.00011 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00019 -0.00025 -0.00025 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 2.06434 2.05974 2.59319 3.96140 4.26288 2.07283 2.56757 2.64099 2.08896 2.07457 2.09018 2.60143 2.60557 2.92197 2.60626 2.72112 2.55477 2.05204 2.60656 2.05169 2.72955 2.30012 3.09512 2.07513 2.07329 2.07279 2.07780 2.07433 2.07411 2.90777 2.91899 2.96890 2.08432 2.07326 2.08201 2.08116 2.08286 2.07912 2.08853 2.89515 2.90026 2.07762 2.08465 2.08123 2.07632 2.08161 2.08294 2.03480 2.06122 2.04268 2.49150 1.77277 2.14977 2.09481 2.02382 2.02147 1.94924 1.87920 1.94573 1.89947 1.89662 1.89227 1.81384 2.33376 2.12239 1.93304 2.18862 2.15134 2.27917 1.87011 2.13386 1.87379 2.13071 2.27868 1.93394 2.18605 2.16276 1.91015 2.32502 1.91294 1.92329 1.93666 1.89838 1.90861 1.89804 1.89825 1.93325 1.93422 1.89381 1.88735 1.90718 1.90783 2.07612 1.83630 1.86566 1.85369 1.93065 1.89306 1.93835 1.98072 1.94856 1.85798 1.85623 1.87514 2.18863 1.94543 1.95693 1.93898 1.88530 1.87609 1.85680 2.12779 1.84051 1.98700 2.00022 1.86369 1.86659 1.89625 1.95635 1.94586 1.92927 1.88937 1.87693 1.86217 1.96632 1.92419 1.94745 1.87025 1.88225 1.86904 1.37274 -2.33601 -0.55782 -3.13837 -2.88839 0.44464 -0.31651 3.01653 0.04042 -1.41570 -3.14020 0.17947 1.10317 -3.09572 -1.02229 0.00155 2.99372 -2.96115 0.03102 0.00491 3.11570 2.99492 -0.17748 -3.08126 -0.54932 0.26453 2.79647 -0.00746 3.13747 -3.00342 0.14152 -0.94391 1.17268 -3.02307 2.03042 -2.13617 -0.04873 -3.12055 0.01732 0.01016 -3.13516 -0.00962 -3.12089 3.12220 0.01092 -1.03253 1.06234 -3.12599 2.07436 -2.11396 -0.01911 0.89965 2.97228 -1.30048 -2.85228 -0.77966 1.23077 2.88644 -1.30435 0.81794 0.82283 2.91522 -1.24568 -1.22795 0.86444 2.98673 1.00900 3.12509 -1.08293 -3.05803 -0.94194 1.13323 -0.98238 1.13370 -3.07431 -0.88700 1.15024 -2.93492 3.11146 -1.13450 1.06353 1.08500 3.12224 -0.96292 -0.21526 -2.33214 1.96700 1.04619 -1.08652 -3.10263 -0.93077 1.19048 -3.02446 1.09294 -3.06900 -1.00075 3.10060 -1.06135 1.00691 1.02266 3.11100 -1.09764 -1.01034 1.07801 -3.13063 -3.01610 -0.92776 1.14679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000880 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.878571e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 4 4 6 7 7 7 11 11 11 12 12 13 13 13 14 17 18 18 20 20 20 24 24 24 28 28 28 29 29 29 33 33 33 37 37 37 39 39 39 43 43 43 2 3 4 32 36 5 6 7 8 9 10 12 17 18 14 20 14 15 17 16 24 19 28 21 22 23 25 26 27 29 33 37 30 31 32 34 35 36 38 39 43 40 41 42 44 45 46 1.0924 1.09 1.3723 2.0962 2.256 1.0969 1.3587 1.3976 1.1054 1.0978 1.1061 1.3766 1.3788 1.5462 1.3792 1.44 1.3519 1.0859 1.3793 1.0857 1.4444 1.2172 1.6379 1.0981 1.0971 1.0969 1.0995 1.0977 1.0976 1.5387 1.5447 1.5711 1.103 1.0971 1.1017 1.1013 1.1022 1.1002 1.1052 1.532 1.5348 1.0994 1.1031 1.1013 1.0987 1.1015 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 5 4 6 6 6 8 8 9 12 12 17 11 11 14 14 14 15 12 12 13 11 11 13 11 11 19 12 12 12 21 21 22 17 17 17 25 25 26 18 18 18 29 29 33 28 28 28 30 30 31 2 28 28 28 34 34 35 3 28 28 28 38 38 39 37 37 37 40 40 41 37 37 37 44 44 45 1 1 1 2 3 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 32 33 33 33 33 33 33 36 37 37 37 37 37 37 39 39 39 39 39 39 43 43 43 43 43 43 3 4 4 32 36 5 6 6 7 8 9 10 9 10 10 17 18 18 14 20 20 15 17 17 13 16 16 13 24 24 19 28 28 21 22 23 22 23 23 25 26 27 26 27 27 29 33 37 33 37 37 30 31 32 31 32 32 29 34 35 36 35 36 36 33 38 39 43 39 43 43 40 41 42 41 42 42 44 45 46 45 46 46 116.5904 118.0962 117.0359 142.7525 101.563 123.1732 120.0233 115.9563 115.8216 111.683 107.67 111.4819 108.8317 108.6686 108.4188 103.9255 133.7142 121.6036 110.755 125.3982 123.2622 130.5868 107.1493 122.261 107.3602 122.0807 130.5588 110.8066 125.2515 123.9169 109.4443 133.2128 109.6043 110.1966 110.9612 108.7694 109.3554 108.7512 108.7612 110.7672 110.8232 108.507 108.1377 109.273 109.3099 118.9538 105.2121 106.8943 106.2076 110.618 108.4646 111.0574 113.4884 111.6449 106.4539 106.3524 107.4398 125.4019 111.4648 112.1242 111.0949 108.0196 107.4922 106.3871 121.9036 105.4537 113.8465 114.604 106.7816 106.9477 108.6471 112.0907 111.4893 110.5389 108.2529 107.54 106.6947 112.6616 110.2482 111.5805 107.1573 107.845 107.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 2 3 3 1 1 1 5 4 4 4 17 17 18 18 12 12 18 18 12 12 17 17 11 11 20 20 11 11 11 14 14 14 15 15 17 17 14 14 15 15 11 11 11 13 13 13 11 11 11 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 29 29 29 37 37 37 18 18 18 29 29 29 33 33 33 28 30 31 28 34 35 28 28 28 38 38 38 43 43 43 28 28 28 38 38 38 39 39 1 1 1 1 1 1 1 1 2 3 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 33 33 33 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 3 3 4 4 4 4 32 36 6 6 7 7 7 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 20 20 14 14 14 14 17 17 17 17 24 24 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 32 32 32 36 36 36 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 32 32 36 36 5 6 5 6 29 33 7 7 8 9 10 14 20 14 20 13 24 13 24 19 28 19 28 13 16 13 16 21 22 23 21 22 23 12 16 12 16 11 24 11 24 25 26 27 25 26 27 29 33 37 29 33 37 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 43 38 39 43 38 39 43 2 2 2 3 3 3 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 78.6663 -133.8282 -31.9516 -179.8074 -165.495 25.4765 -18.1333 172.8383 2.2892 -81.1293 -179.9167 10.2885 63.2067 -177.3718 -58.5733 0.0904 171.5247 -169.6571 1.7773 0.2804 178.517 171.5926 -10.1709 -176.5429 -31.4709 15.1601 160.2322 -0.4289 179.7639 -172.0802 8.1126 -54.1024 67.1688 -173.2308 116.3094 -122.4194 -2.819 -178.7924 0.9925 0.5825 -179.6325 -0.5506 -178.8152 178.8881 0.6235 -59.1507 60.8773 -179.0971 118.8628 -121.1093 -1.0836 51.5446 170.2962 -74.5145 -163.4231 -44.6714 70.5179 165.3724 -74.7434 46.859 47.1366 167.0208 -71.3767 -70.3641 49.5201 171.1225 57.8049 179.0481 -62.0536 -175.2188 -53.9756 64.9228 -56.2933 64.9499 -176.1517 -50.8186 65.9066 -168.1559 178.2746 -65.0002 60.9373 62.1685 178.8937 -55.1688 -12.3228 -133.6076 112.7154 59.9477 -62.2474 -177.7626 -53.3234 68.2149 -173.2829 62.6267 -175.835 -57.3328 177.6571 -60.8046 57.6975 58.6026 178.2559 -62.8812 -57.8794 61.7739 -179.3632 -172.8016 -53.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 392 A 392 646 410 70 69 1474.7353756069 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0484361679 0.000000 1.092402 0.000000 1.089966 1.856687 0.000000 1.372261 2.118589 2.104966 0.000000 2.175663 3.109586 2.486326 1.096894 0.000000 2.365371 2.617816 3.329082 1.358701 2.086589 0.000000 3.609376 3.987023 4.438331 2.335249 2.470657 1.397551 0.000000 3.970338 4.371374 4.651388 2.677263 2.609058 2.077669 1.105430 0.000000 4.385993 4.560238 5.318421 3.246592 3.538065 2.022312 1.097816 1.791821 0.000000 3.943818 4.528814 4.659418 2.641152 2.421016 2.075744 1.106075 1.796699 1.787714 0.000000 2.829094 3.111748 3.492694 3.032052 3.581468 3.156154 4.114039 5.031525 4.519811 3.996032 0.000000 3.568429 3.556275 4.458731 3.544966 4.235399 3.105156 3.935861 4.968434 3.997708 3.963608 1.376616 0.000000 4.316519 4.799514 5.026815 3.743268 3.867243 3.423959 3.578409 4.603732 3.787347 2.991846 2.270415 2.200567 0.000000 4.390875 4.565508 5.283154 3.946865 4.395034 3.285032 3.614033 4.716282 3.515079 3.395596 2.267775 1.379172 1.351926 0.000000 5.126233 5.714794 5.760776 4.376758 4.261021 4.065915 3.872329 4.811485 4.065330 3.042019 3.296564 3.268627 1.085895 2.217453 0.000000 5.247135 5.301620 6.206315 4.719414 5.194423 3.813079 3.926437 5.016280 3.515867 3.800172 3.292887 2.161350 2.217043 1.085710 2.764404 0.000000 3.407393 4.009839 3.943151 3.155992 3.292501 3.323749 3.870260 4.782463 4.367709 3.389135 1.378805 2.170198 1.379334 2.197718 2.163498 3.265896 0.000000 2.290145 2.516691 2.595319 3.145519 3.743459 3.739246 4.931363 5.649237 5.504330 4.952632 1.546245 2.688478 3.732788 3.788933 4.683976 4.774801 2.554693 0.000000 2.707336 3.271058 2.576580 3.477446 3.747492 4.354436 5.401567 6.029066 6.124632 5.239651 2.263938 3.607392 4.050917 4.471101 4.823688 5.530816 2.691595 1.217173 0.000000 3.986379 3.559239 4.939361 4.180868 5.084993 3.577556 4.544996 5.498657 4.411559 4.872595 2.503001 1.439953 3.578997 2.480735 4.610193 2.764254 3.569400 3.279942 4.422374 0.000000 3.369732 2.731751 4.348740 3.682154 4.703877 3.124317 4.264920 5.076608 4.216588 4.795454 2.794843 2.090729 4.129322 3.174715 5.162607 3.516382 3.939674 3.192248 4.379569 1.098116 0.000000 4.557314 4.067234 5.385780 4.990653 5.891657 4.565663 5.599134 6.544903 5.505315 5.875262 2.886657 2.099399 4.233722 3.216935 5.273551 3.512841 4.071029 3.384575 4.519610 1.097131 1.791130 0.000000 4.831692 4.398581 5.846968 4.802331 5.671165 3.928575 4.644038 5.614410 4.250173 5.008639 3.370751 2.071957 3.854006 2.552466 4.763930 2.374458 4.202733 4.332654 5.440643 1.096875 1.784205 1.783516 0.000000 3.783488 4.630275 3.943787 3.574489 3.324928 4.153377 4.583367 5.297221 5.290827 3.930123 2.507264 3.577495 2.492448 3.588659 2.779132 4.621118 1.444415 3.033945 2.535657 4.929883 5.192479 5.342496 5.630405 0.000000 4.339151 5.110018 4.357569 4.417023 4.253499 5.062697 5.621124 6.350013 6.296795 5.012221 2.838113 4.004138 3.206822 4.186163 3.529444 5.223792 2.102743 3.071910 2.351238 5.285775 5.621523 5.483852 6.067021 1.099524 0.000000 3.165956 4.148895 3.123702 2.993113 2.593209 3.876083 4.374919 4.906156 5.246822 3.829200 2.848711 4.023612 3.218491 4.203391 3.544476 5.242686 2.102027 2.957644 2.303436 5.251034 5.286700 5.723138 6.019762 1.097691 1.779135 0.000000 4.640370 5.524941 4.823054 4.166061 3.714043 4.606195 4.715325 5.393280 5.384438 3.855522 3.375727 4.214059 2.564648 3.867536 2.390673 4.780295 2.073028 4.104183 3.624563 5.632157 5.965188 6.120000 6.188347 1.097572 1.791725 1.790638 0.000000 3.187766 2.916407 3.330794 4.356052 5.097211 4.886561 6.208978 6.871452 6.687536 6.405124 2.922598 3.672370 5.190751 4.978284 6.197279 5.830506 4.115355 1.637864 2.345609 3.671976 3.440309 3.376220 4.761242 4.601143 4.431972 4.496832 5.684932 0.000000 3.611897 2.878102 4.006816 4.728857 5.673096 4.950675 6.320719 6.962004 6.614684 6.743532 3.611014 3.847530 5.778742 5.222595 6.849988 5.865545 4.959212 2.736853 3.725231 3.260389 2.788421 2.893357 4.231851 5.736296 5.732468 5.641643 6.774649 1.538724 0.000000 4.441478 3.665092 4.669655 5.647935 6.577849 5.935761 7.320867 7.895330 7.621389 7.785113 4.675342 4.936437 6.868804 6.313327 7.937028 6.929601 6.007493 3.661923 4.494168 4.265138 3.765715 3.782901 5.170880 6.692551 6.603544 6.543648 7.755585 2.191763 1.102975 0.000000 4.250206 3.520145 4.817373 5.172342 6.145589 5.140300 6.435707 7.188985 6.565552 6.844704 3.612699 3.504097 5.603429 4.851288 6.687617 5.352997 4.988800 3.158199 4.254726 2.656214 2.430891 2.037013 3.523629 5.959320 5.957232 6.048875 6.937216 2.217439 1.097124 1.762311 0.000000 3.038547 2.096154 3.553705 4.100210 5.115525 4.257303 5.638860 6.178784 5.932232 6.198944 3.688580 3.832088 5.723235 5.139276 6.777075 5.737663 4.980860 2.931238 3.959433 3.190458 2.390623 3.167491 4.080833 5.800969 5.991833 5.578929 6.797769 2.198215 1.101750 1.764843 1.772588 0.000000 3.323241 3.165347 2.987249 4.657697 5.265787 5.494468 6.818465 7.284825 7.457047 7.040499 4.052762 4.987988 6.256190 6.228356 7.187689 7.137204 5.039531 2.529085 2.667541 5.052733 4.620442 4.863190 6.133676 5.177083 4.979159 4.779129 6.266248 1.544665 2.465865 2.604075 3.451904 2.815181 0.000000 3.685083 3.830870 3.127421 4.920529 5.323140 5.909540 7.142450 7.595633 7.873736 7.212976 4.257097 5.390265 6.326972 6.518040 7.163055 7.505004 5.008305 2.733932 2.362977 5.705697 5.393657 5.533797 6.799820 4.846778 4.500358 4.413168 5.906602 2.200875 3.450037 3.632956 4.342260 3.838648 1.101302 0.000000 4.287155 3.956836 3.951149 5.647829 6.300772 6.423656 7.779825 8.223862 8.369311 8.067815 5.012362 5.829719 7.256310 7.129109 8.215578 7.984184 6.073191 3.532328 3.721117 5.695525 5.230541 5.362793 6.750217 6.246110 5.982594 5.872182 7.338570 2.209804 2.675764 2.335855 3.650893 3.140442 1.102201 1.782893 0.000000 2.695073 2.510173 2.256017 4.058759 4.678557 4.967341 6.282840 6.613698 6.972473 6.605579 4.207180 5.099193 6.306690 6.285851 7.214917 7.174577 5.133543 2.765834 2.950932 5.146871 4.524013 5.163709 6.181793 5.275944 5.285479 4.701496 6.326089 2.195406 2.751139 2.954032 3.813037 2.651635 1.100222 1.775318 1.763401 0.000000 4.613487 4.447859 4.699518 5.666657 6.305480 6.139453 7.378592 8.144090 7.797838 7.428426 3.545075 4.245511 5.638744 5.462745 6.592497 6.286239 4.602530 2.578069 2.947694 4.309376 4.422093 3.690851 5.335126 4.995763 4.511015 5.142961 6.031789 1.571071 2.557044 2.897566 2.765977 3.525361 2.528135 2.748678 2.830783 3.503113 0.000000 4.746801 4.827047 4.664092 5.737958 6.201740 6.368920 7.528376 8.272530 8.051454 7.436750 3.634448 4.586903 5.574395 5.659994 6.422531 6.578230 4.418701 2.638972 2.529883 4.960740 5.124724 4.466911 5.993534 4.504048 3.841642 4.654183 5.512298 2.148273 3.474377 3.848026 3.784775 4.320234 2.714607 2.474775 3.168878 3.703338 1.105204 0.000000 5.269410 5.072902 5.608894 6.081437 6.750317 6.262196 7.386245 8.290724 7.625172 7.382316 3.412430 3.718035 5.171089 4.810079 6.111983 5.482876 4.433514 3.120336 3.696486 3.724859 4.190164 2.912793 4.589501 5.102563 4.647117 5.536310 6.014675 2.600316 3.130073 3.647659 2.764372 4.075234 3.923801 4.192788 4.267308 4.772329 1.532047 2.132227 0.000000 4.879074 4.818687 5.326429 5.481798 6.087863 5.576422 6.587441 7.544012 6.806631 6.492515 2.580467 2.845249 4.117251 3.806358 5.036879 4.516412 3.477589 2.735251 3.332862 3.160899 3.794853 2.555577 3.988366 4.258438 3.896757 4.821408 5.098299 2.830870 3.464194 4.229446 3.068593 4.206770 4.248511 4.452471 4.822823 4.952037 2.196092 2.508919 1.099431 0.000000 5.577509 5.176439 6.038764 6.389620 7.182672 6.397835 7.549061 8.458699 7.662204 7.675816 3.866965 3.831698 5.597613 4.976918 6.589511 5.483665 5.026214 3.673056 4.477035 3.423537 3.868936 2.420360 4.176455 5.892022 5.569962 6.299716 6.794131 2.938601 2.888766 3.315262 2.204853 3.831032 4.321679 4.819747 4.519355 5.082844 2.191426 3.070182 1.103148 1.784778 0.000000 6.268910 6.136702 6.534829 7.057914 7.652494 7.263747 8.331795 9.259826 8.565056 8.241763 4.281552 4.599533 5.814541 5.542029 6.661275 6.176466 5.118596 4.042382 4.406360 4.686022 5.243584 3.831629 5.459186 5.647048 5.026165 6.174905 6.484383 3.548663 4.147528 4.520246 3.771631 5.138379 4.702387 4.808414 4.946840 5.645021 2.178091 2.451905 1.101339 1.775253 1.768593 0.000000 5.776865 5.464622 5.749022 6.954309 7.631863 7.450648 8.748395 9.464163 9.149831 8.876620 5.047067 5.646198 7.159201 6.905268 8.120115 7.661554 6.135459 3.987300 4.286813 5.466925 5.485189 4.701977 6.441424 6.476571 5.926414 6.555551 7.516642 2.613717 3.105120 2.868954 3.342118 4.156617 3.007405 3.276987 2.710245 4.050031 1.534754 2.136781 2.491235 3.471029 2.757141 2.716521 0.000000 5.840708 5.573097 5.620519 7.105900 7.726615 7.762179 9.083841 9.702964 9.582652 9.228277 5.571600 6.323972 7.743670 7.596108 8.684553 8.417039 6.606246 4.296412 4.404993 6.203375 6.077452 5.546173 7.225090 6.774660 6.215267 6.695442 7.836511 2.895328 3.492335 3.084362 4.005849 4.414923 2.684123 2.822260 2.133142 3.713218 2.205021 2.491057 3.471034 4.352146 3.804141 3.708554 1.098740 0.000000 6.705752 6.460654 6.674905 7.821530 8.446211 8.294711 9.543448 10.312367 9.920593 9.589440 5.652811 6.225657 7.613317 7.396838 8.520247 8.126961 6.635894 4.743508 4.931349 6.113954 6.286087 5.263859 7.032304 6.919828 6.240417 7.118320 7.901924 3.558781 4.106208 3.901859 4.169323 5.184145 4.002023 4.084495 3.726735 5.076744 2.176935 2.482250 2.676535 3.700093 3.017471 2.432909 1.101540 1.770506 0.000000 6.026877 5.521996 6.119867 7.210248 8.002894 7.566437 8.896594 9.610002 9.201303 9.141005 5.396780 5.770720 7.526165 7.081879 8.541564 7.729637 6.613986 4.429919 4.964938 5.312552 5.263338 4.472387 6.210008 7.140747 6.703407 7.216692 8.186890 2.913154 2.816826 2.338253 2.898701 3.869886 3.420641 3.970279 2.962879 4.321653 2.194274 3.074658 2.799808 3.819923 2.611983 3.140148 1.102245 1.778883 1.772536 0.000000 C14H28BN2O(2) 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 0 222.97359999999992 AuxInfo=1/0/N:39,43,29,33,20,24,14,13,37,11,28,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(7,8)(13,14);/CRV:7.3,8.3,10.3;1.3,3.3/rA:46nC3HHC3HOCHHHC3NC3C3HHNBHCHHHCHHHCCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s12;s20;s20;s20;s17;s24;s24;s24;s18;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s39;s39;s39;s37;s43;s43;s43;/rC:-.7354,2.1436,.193;-.2536,2.2339,-.7832;-.3211,2.7487,.9994;-2.0852,1.8984,.2274;-2.6942,2.0189,1.1317;-2.6901,1.2773,-.8187;-4.0669,1.0734,-.692;-4.6176,2.0299,-.6312;-4.4057,.5253,-1.5809;-4.3063,.4695,.2032;-.478,-.6714,.3085;-.903,-1.2617,-.8603;-2.4154,-1.8071,.6423;-2.083,-1.9472,-.6606;-3.2558,-2.2043,1.2036;-2.5837,-2.4793,-1.4637;-1.4423,-1.0248,1.2284;.6253,.3581,.6459;.6673,.5267,1.8506;-.3249,-1.0468,-2.1615;-.2981,.0265,-2.3919;.6922,-1.455,-2.2113;-.9453,-1.553,-2.9112;-1.43,-.6677,2.628;-.5253,-1.0523,3.1205;-1.4496,.4227,2.7527;-2.3162,-1.1037,3.1066;2.0918,.6845,-.0062;2.197,.9186,-1.5234;3.1652,1.3761,-1.7876;2.1168,-.0022,-2.1145;1.4186,1.6105,-1.8828;2.5508,1.9976,.6654;2.5901,1.8973,1.7614;3.5465,2.3165,.3163;1.8615,2.8231,.4334;3.0587,-.4691,.4439;2.939,-.5427,1.5401;2.697,-1.8411,-.1338;1.6499,-2.1107,.0655;2.8615,-1.8767,-1.224;3.3315,-2.6257,.3076;4.5451,-.199,.1734;4.907,.712,.6696;5.1581,-1.0361,.5434;4.7494,-.1,-.9053; 0.6391918 0.2868627 0.2641029 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 408 408 408 408 408 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -759.071437186377 -759.071437186 1 0.7839 7.500984981859e+02 -4.707576718434e+03 1.723719843622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517186 LenY= 1572348645 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7839 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13905 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 1.94D+02 7.93D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 1.59D+01 6.08D-01. 138 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 5.10D-01 1.43D-01. 138 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 9.34D-03 2.44D-02. 138 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 9.45D-05 1.47D-03. 138 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 7.62D-07 7.30D-05. 135 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 6.61D-09 5.85D-06. 56 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 5.33D-11 4.90D-07. 5 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 4.11D-13 4.43D-08. 3 vectors produced by pass 9 Test12= 4.48D-14 1.00D-09 XBig12= 3.92D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1027 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.99 Bohr**3. 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Gaussian 16 29-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C14H28BN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.97359999999992 AuxInfo=1/0/N:39,43,29,33,20,24,14,13,37,11,28,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(7,8)(13,14);/CRV:7.3,8.3,10.3;1.3,3.3/rA:46nC3HHC3HOCHHHC3NC3C3HHNBHCHHHCHHHCCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s12;s20;s20;s20;s17;s24;s24;s24;s18;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s39;s39;s39;s37;s43;s43;s43;/rC:-.7319,-2.1437,-.2132;-.2508,-2.2419,.7626;-.3158,-2.7408,-1.0246;-2.082,-1.9006,-.2465;-2.6901,-2.0141,-1.1524;-2.689,-1.2899,.8045;-4.066,-1.0873,.6785;-4.615,-2.0443,.6087;-4.4066,-.5478,1.5719;-4.3057,-.4759,-.2115;-.4794,.6727,-.3032;-.9065,1.2518,.8704;-2.4185,1.8079,-.6286;-2.0875,1.937,.6758;-3.2591,2.2087,-1.1871;-2.5898,2.461,1.4832;-1.4435,1.0326,-1.2209;.626,-.3517,-.6489;.6694,-.5095,-1.855;-.3291,1.0263,2.1701;-.3005,-.049,2.3909;.6873,1.4358,2.2245;-.951,1.5246,2.9238;-1.4294,.6881,-2.6235;-.525,1.0787,-3.1118;-1.4469,-.4012,-2.758;-2.316,1.1268,-3.099;2.0926,-.6814,.0016;2.1968,-.9289,1.5167;3.1656,-1.387,1.7777;2.1145,-.0135,2.1159;1.4193,-1.6254,1.8692;2.5545,-1.9876,-.6814;2.5945,-1.8775,-1.7765;3.5504,-2.3078,-.3343;1.8664,-2.8164,-.4574;3.0578,.4779,-.4374;2.9388,.5611,-1.533;2.6931,1.8441,.1522;1.6458,2.1136,-.0456;2.8566,1.8702,1.2429;3.3266,2.6337,-.2816;4.5444,.2081,-.168;4.9084,-.6978,-.6721;5.1563,1.0495,-.53;4.748,.0998,.9099; chk=66_OlefOMe_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 1 1 12 1 16 12 1 1 1 12 14 12 12 1 1 14 11 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 0 2 0 0 1 1 2 3 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_OlefOMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1068 A 950 A 950 1394 1068 70 69 1474.7353756069 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0484361679 0.000000 1.092402 0.000000 1.089966 1.856687 0.000000 1.372261 2.118589 2.104966 0.000000 2.175663 3.109586 2.486326 1.096894 0.000000 2.365371 2.617816 3.329082 1.358701 2.086589 0.000000 3.609376 3.987023 4.438331 2.335249 2.470657 1.397551 0.000000 3.970338 4.371374 4.651388 2.677263 2.609058 2.077669 1.105430 0.000000 4.385993 4.560238 5.318421 3.246592 3.538065 2.022312 1.097816 1.791821 0.000000 3.943818 4.528814 4.659418 2.641152 2.421016 2.075744 1.106075 1.796699 1.787714 0.000000 2.829094 3.111748 3.492694 3.032052 3.581468 3.156154 4.114039 5.031525 4.519811 3.996032 0.000000 3.568429 3.556275 4.458731 3.544966 4.235399 3.105156 3.935861 4.968434 3.997708 3.963608 1.376616 0.000000 4.316519 4.799514 5.026815 3.743268 3.867243 3.423959 3.578409 4.603732 3.787347 2.991846 2.270415 2.200567 0.000000 4.390875 4.565508 5.283154 3.946865 4.395034 3.285032 3.614033 4.716282 3.515079 3.395596 2.267775 1.379172 1.351926 0.000000 5.126233 5.714794 5.760776 4.376758 4.261021 4.065915 3.872329 4.811485 4.065330 3.042019 3.296564 3.268627 1.085895 2.217453 0.000000 5.247135 5.301620 6.206315 4.719414 5.194423 3.813079 3.926437 5.016280 3.515867 3.800172 3.292887 2.161350 2.217043 1.085710 2.764404 0.000000 3.407393 4.009839 3.943151 3.155992 3.292501 3.323749 3.870260 4.782463 4.367709 3.389135 1.378805 2.170198 1.379334 2.197718 2.163498 3.265896 0.000000 2.290145 2.516691 2.595319 3.145519 3.743459 3.739246 4.931363 5.649237 5.504330 4.952632 1.546245 2.688478 3.732788 3.788933 4.683976 4.774801 2.554693 0.000000 2.707336 3.271058 2.576580 3.477446 3.747492 4.354436 5.401567 6.029066 6.124632 5.239651 2.263938 3.607392 4.050917 4.471101 4.823688 5.530816 2.691595 1.217173 0.000000 3.986379 3.559239 4.939361 4.180868 5.084993 3.577556 4.544996 5.498657 4.411559 4.872595 2.503001 1.439953 3.578997 2.480735 4.610193 2.764254 3.569400 3.279942 4.422374 0.000000 3.369732 2.731751 4.348740 3.682154 4.703877 3.124317 4.264920 5.076608 4.216588 4.795454 2.794843 2.090729 4.129322 3.174715 5.162607 3.516382 3.939674 3.192248 4.379569 1.098116 0.000000 4.557314 4.067234 5.385780 4.990653 5.891657 4.565663 5.599134 6.544903 5.505315 5.875262 2.886657 2.099399 4.233722 3.216935 5.273551 3.512841 4.071029 3.384575 4.519610 1.097131 1.791130 0.000000 4.831692 4.398581 5.846968 4.802331 5.671165 3.928575 4.644038 5.614410 4.250173 5.008639 3.370751 2.071957 3.854006 2.552466 4.763930 2.374458 4.202733 4.332654 5.440643 1.096875 1.784205 1.783516 0.000000 3.783488 4.630275 3.943787 3.574489 3.324928 4.153377 4.583367 5.297221 5.290827 3.930123 2.507264 3.577495 2.492448 3.588659 2.779132 4.621118 1.444415 3.033945 2.535657 4.929883 5.192479 5.342496 5.630405 0.000000 4.339151 5.110018 4.357569 4.417023 4.253499 5.062697 5.621124 6.350013 6.296795 5.012221 2.838113 4.004138 3.206822 4.186163 3.529444 5.223792 2.102743 3.071910 2.351238 5.285775 5.621523 5.483852 6.067021 1.099524 0.000000 3.165956 4.148895 3.123702 2.993113 2.593209 3.876083 4.374919 4.906156 5.246822 3.829200 2.848711 4.023612 3.218491 4.203391 3.544476 5.242686 2.102027 2.957644 2.303436 5.251034 5.286700 5.723138 6.019762 1.097691 1.779135 0.000000 4.640370 5.524941 4.823054 4.166061 3.714043 4.606195 4.715325 5.393280 5.384438 3.855522 3.375727 4.214059 2.564648 3.867536 2.390673 4.780295 2.073028 4.104183 3.624563 5.632157 5.965188 6.120000 6.188347 1.097572 1.791725 1.790638 0.000000 3.187766 2.916407 3.330794 4.356052 5.097211 4.886561 6.208978 6.871452 6.687536 6.405124 2.922598 3.672370 5.190751 4.978284 6.197279 5.830506 4.115355 1.637864 2.345609 3.671976 3.440309 3.376220 4.761242 4.601143 4.431972 4.496832 5.684932 0.000000 3.611897 2.878102 4.006816 4.728857 5.673096 4.950675 6.320719 6.962004 6.614684 6.743532 3.611014 3.847530 5.778742 5.222595 6.849988 5.865545 4.959212 2.736853 3.725231 3.260389 2.788421 2.893357 4.231851 5.736296 5.732468 5.641643 6.774649 1.538724 0.000000 4.441478 3.665092 4.669655 5.647935 6.577849 5.935761 7.320867 7.895330 7.621389 7.785113 4.675342 4.936437 6.868804 6.313327 7.937028 6.929601 6.007493 3.661923 4.494168 4.265138 3.765715 3.782901 5.170880 6.692551 6.603544 6.543648 7.755585 2.191763 1.102975 0.000000 4.250206 3.520145 4.817373 5.172342 6.145589 5.140300 6.435707 7.188985 6.565552 6.844704 3.612699 3.504097 5.603429 4.851288 6.687617 5.352997 4.988800 3.158199 4.254726 2.656214 2.430891 2.037013 3.523629 5.959320 5.957232 6.048875 6.937216 2.217439 1.097124 1.762311 0.000000 3.038547 2.096154 3.553705 4.100210 5.115525 4.257303 5.638860 6.178784 5.932232 6.198944 3.688580 3.832088 5.723235 5.139276 6.777075 5.737663 4.980860 2.931238 3.959433 3.190458 2.390623 3.167491 4.080833 5.800969 5.991833 5.578929 6.797769 2.198215 1.101750 1.764843 1.772588 0.000000 3.323241 3.165347 2.987249 4.657697 5.265787 5.494468 6.818465 7.284825 7.457047 7.040499 4.052762 4.987988 6.256190 6.228356 7.187689 7.137204 5.039531 2.529085 2.667541 5.052733 4.620442 4.863190 6.133676 5.177083 4.979159 4.779129 6.266248 1.544665 2.465865 2.604075 3.451904 2.815181 0.000000 3.685083 3.830870 3.127421 4.920529 5.323140 5.909540 7.142450 7.595633 7.873736 7.212976 4.257097 5.390265 6.326972 6.518040 7.163055 7.505004 5.008305 2.733932 2.362977 5.705697 5.393657 5.533797 6.799820 4.846778 4.500358 4.413168 5.906602 2.200875 3.450037 3.632956 4.342260 3.838648 1.101302 0.000000 4.287155 3.956836 3.951149 5.647829 6.300772 6.423656 7.779825 8.223862 8.369311 8.067815 5.012362 5.829719 7.256310 7.129109 8.215578 7.984184 6.073191 3.532328 3.721117 5.695525 5.230541 5.362793 6.750217 6.246110 5.982594 5.872182 7.338570 2.209804 2.675764 2.335855 3.650893 3.140442 1.102201 1.782893 0.000000 2.695073 2.510173 2.256017 4.058759 4.678557 4.967341 6.282840 6.613698 6.972473 6.605579 4.207180 5.099193 6.306690 6.285851 7.214917 7.174577 5.133543 2.765834 2.950932 5.146871 4.524013 5.163709 6.181793 5.275944 5.285479 4.701496 6.326089 2.195406 2.751139 2.954032 3.813037 2.651635 1.100222 1.775318 1.763401 0.000000 4.613487 4.447859 4.699518 5.666657 6.305480 6.139453 7.378592 8.144090 7.797838 7.428426 3.545075 4.245511 5.638744 5.462745 6.592497 6.286239 4.602530 2.578069 2.947694 4.309376 4.422093 3.690851 5.335126 4.995763 4.511015 5.142961 6.031789 1.571071 2.557044 2.897566 2.765977 3.525361 2.528135 2.748678 2.830783 3.503113 0.000000 4.746801 4.827047 4.664092 5.737958 6.201740 6.368920 7.528376 8.272530 8.051454 7.436750 3.634448 4.586903 5.574395 5.659994 6.422531 6.578230 4.418701 2.638972 2.529883 4.960740 5.124724 4.466911 5.993534 4.504048 3.841642 4.654183 5.512298 2.148273 3.474377 3.848026 3.784775 4.320234 2.714607 2.474775 3.168878 3.703338 1.105204 0.000000 5.269410 5.072902 5.608894 6.081437 6.750317 6.262196 7.386245 8.290724 7.625172 7.382316 3.412430 3.718035 5.171089 4.810079 6.111983 5.482876 4.433514 3.120336 3.696486 3.724859 4.190164 2.912793 4.589501 5.102563 4.647117 5.536310 6.014675 2.600316 3.130073 3.647659 2.764372 4.075234 3.923801 4.192788 4.267308 4.772329 1.532047 2.132227 0.000000 4.879074 4.818687 5.326429 5.481798 6.087863 5.576422 6.587441 7.544012 6.806631 6.492515 2.580467 2.845249 4.117251 3.806358 5.036879 4.516412 3.477589 2.735251 3.332862 3.160899 3.794853 2.555577 3.988366 4.258438 3.896757 4.821408 5.098299 2.830870 3.464194 4.229446 3.068593 4.206770 4.248511 4.452471 4.822823 4.952037 2.196092 2.508919 1.099431 0.000000 5.577509 5.176439 6.038764 6.389620 7.182672 6.397835 7.549061 8.458699 7.662204 7.675816 3.866965 3.831698 5.597613 4.976918 6.589511 5.483665 5.026214 3.673056 4.477035 3.423537 3.868936 2.420360 4.176455 5.892022 5.569962 6.299716 6.794131 2.938601 2.888766 3.315262 2.204853 3.831032 4.321679 4.819747 4.519355 5.082844 2.191426 3.070182 1.103148 1.784778 0.000000 6.268910 6.136702 6.534829 7.057914 7.652494 7.263747 8.331795 9.259826 8.565056 8.241763 4.281552 4.599533 5.814541 5.542029 6.661275 6.176466 5.118596 4.042382 4.406360 4.686022 5.243584 3.831629 5.459186 5.647048 5.026165 6.174905 6.484383 3.548663 4.147528 4.520246 3.771631 5.138379 4.702387 4.808414 4.946840 5.645021 2.178091 2.451905 1.101339 1.775253 1.768593 0.000000 5.776865 5.464622 5.749022 6.954309 7.631863 7.450648 8.748395 9.464163 9.149831 8.876620 5.047067 5.646198 7.159201 6.905268 8.120115 7.661554 6.135459 3.987300 4.286813 5.466925 5.485189 4.701977 6.441424 6.476571 5.926414 6.555551 7.516642 2.613717 3.105120 2.868954 3.342118 4.156617 3.007405 3.276987 2.710245 4.050031 1.534754 2.136781 2.491235 3.471029 2.757141 2.716521 0.000000 5.840708 5.573097 5.620519 7.105900 7.726615 7.762179 9.083841 9.702964 9.582652 9.228277 5.571600 6.323972 7.743670 7.596108 8.684553 8.417039 6.606246 4.296412 4.404993 6.203375 6.077452 5.546173 7.225090 6.774660 6.215267 6.695442 7.836511 2.895328 3.492335 3.084362 4.005849 4.414923 2.684123 2.822260 2.133142 3.713218 2.205021 2.491057 3.471034 4.352146 3.804141 3.708554 1.098740 0.000000 6.705752 6.460654 6.674905 7.821530 8.446211 8.294711 9.543448 10.312367 9.920593 9.589440 5.652811 6.225657 7.613317 7.396838 8.520247 8.126961 6.635894 4.743508 4.931349 6.113954 6.286087 5.263859 7.032304 6.919828 6.240417 7.118320 7.901924 3.558781 4.106208 3.901859 4.169323 5.184145 4.002023 4.084495 3.726735 5.076744 2.176935 2.482250 2.676535 3.700093 3.017471 2.432909 1.101540 1.770506 0.000000 6.026877 5.521996 6.119867 7.210248 8.002894 7.566437 8.896594 9.610002 9.201303 9.141005 5.396780 5.770720 7.526165 7.081879 8.541564 7.729637 6.613986 4.429919 4.964938 5.312552 5.263338 4.472387 6.210008 7.140747 6.703407 7.216692 8.186890 2.913154 2.816826 2.338253 2.898701 3.869886 3.420641 3.970279 2.962879 4.321653 2.194274 3.074658 2.799808 3.819923 2.611983 3.140148 1.102245 1.778883 1.772536 0.000000 C14H28BN2O(2) 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 0 222.97359999999992 AuxInfo=1/0/N:39,43,29,33,20,24,14,13,37,11,28,18,12,17;1,7,4,6/E:(1,2)(3,4)(5,6)(7,8)(13,14);/CRV:7.3,8.3,10.3;1.3,3.3/rA:46nC3HHC3HOCHHHC3NC3C3HHNBHCHHHCHHHCCHHHCHHHCHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;;s12s13;s13;s14;s11s13;s11;s18;s12;s20;s20;s20;s17;s24;s24;s24;s18;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s39;s39;s39;s37;s43;s43;s43;/rC:-.7354,2.1436,.193;-.2536,2.2339,-.7832;-.3211,2.7487,.9994;-2.0852,1.8984,.2274;-2.6942,2.0189,1.1317;-2.6901,1.2773,-.8187;-4.0669,1.0734,-.692;-4.6176,2.0299,-.6312;-4.4057,.5253,-1.5809;-4.3063,.4695,.2032;-.478,-.6714,.3085;-.903,-1.2617,-.8603;-2.4154,-1.8071,.6423;-2.083,-1.9472,-.6606;-3.2558,-2.2043,1.2036;-2.5837,-2.4793,-1.4637;-1.4423,-1.0248,1.2284;.6253,.3581,.6459;.6673,.5267,1.8506;-.3249,-1.0468,-2.1615;-.2981,.0265,-2.3919;.6922,-1.455,-2.2113;-.9453,-1.553,-2.9112;-1.43,-.6677,2.628;-.5253,-1.0523,3.1205;-1.4496,.4227,2.7527;-2.3162,-1.1037,3.1066;2.0918,.6845,-.0062;2.197,.9186,-1.5234;3.1652,1.3761,-1.7876;2.1168,-.0022,-2.1145;1.4186,1.6105,-1.8828;2.5508,1.9976,.6654;2.5901,1.8973,1.7614;3.5465,2.3165,.3163;1.8615,2.8231,.4334;3.0587,-.4691,.4439;2.939,-.5427,1.5401;2.697,-1.8411,-.1338;1.6499,-2.1107,.0655;2.8615,-1.8767,-1.224;3.3315,-2.6257,.3076;4.5451,-.199,.1734;4.907,.712,.6696;5.1581,-1.0361,.5434;4.7494,-.1,-.9053; 0.6391918 0.2868627 0.2641029 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1062 1060 1061 1061 1062 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -759.499105495170 -759.692613211759 -0.193507716589 -759.893370071799 -0.200756860041 -759.893675758204 -0.000305686404 -759.893755015423 -0.000079257220 -759.893767069371 -0.000012053948 -759.893767829607 -0.000000760237 -759.893768015749 -0.000000186141 -759.893768083804 -0.000000068055 -759.893768118116 -0.000000034313 -759.893768131139 -0.000000013023 -759.893768133938 -0.000000002798 -759.893768134648 -0.000000000711 -759.893768134880 -0.000000000232 -759.893768134968 -0.000000000087 -759.893768135014 -0.000000000046 -759.893768135018 -0.000000000004 -759.893768135053 -0.000000000035 -759.893768135 18 0.7834 7.554068638327e+02 -4.714298389915e+03 1.724310818508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570559562 LenY= 1569417870 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7834 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 C H H C H O C H H H C N C C H H N B H C H H H C H H H C C H H H C H H H C H C H H H C H H H 13 1 1 13 1 17 13 1 1 1 13 14 13 13 1 1 14 11 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 -0.03085 0.00907 0.00445 0.03421 -0.00679 0.01324 -0.00068 0.00129 -0.00022 0.00109 -0.01449 0.01847 -0.00296 -0.00320 -0.00025 -0.00026 0.01539 0.03493 -0.00618 -0.00331 0.00213 0.00217 0.00006 -0.00005 0.00226 0.00209 -0.00002 -0.01044 0.00159 -0.00011 -0.00005 -0.00011 0.00220 -0.00005 0.00001 -0.00008 0.01978 0.00018 0.00482 0.00002 0.00001 -0.00004 0.00209 0.00005 0.00028 -0.00001 -34.67935 40.53404 19.87357 38.46280 -30.32872 -8.02874 -0.76173 5.75333 -1.00072 4.87455 -16.28732 5.96903 -3.32830 -3.59608 -1.10075 -1.17057 4.97187 50.10081 -27.62256 -3.71802 9.51371 9.70236 0.27882 -0.06003 10.11157 9.35719 -0.09671 -11.73641 1.78504 -0.50753 -0.24362 -0.50705 2.47636 -0.20415 0.03743 -0.34798 22.23447 0.81272 5.41648 0.07140 0.06595 -0.16627 2.35335 0.24502 1.25486 -0.06343 -12.37445 14.46355 7.09138 13.72448 -10.82204 -2.86485 -0.27180 2.05293 -0.35708 1.73936 -5.81172 2.12990 -1.18762 -1.28317 -0.39278 -0.41769 1.77409 17.87722 -9.85642 -1.32668 3.39473 3.46204 0.09949 -0.02142 3.60806 3.33888 -0.03451 -4.18784 0.63695 -0.18110 -0.08693 -0.18093 0.88363 -0.07285 0.01336 -0.12417 7.93381 0.29000 1.93273 0.02548 0.02353 -0.05933 0.83974 0.08743 0.44777 -0.02263 -11.56779 13.52070 6.62911 12.82981 -10.11657 -2.67810 -0.25408 1.91910 -0.33381 1.62597 -5.43287 1.99105 -1.11020 -1.19952 -0.36717 -0.39046 1.65844 16.71183 -9.21389 -1.24020 3.17343 3.23636 0.09300 -0.02002 3.37286 3.12122 -0.03226 -3.91484 0.59542 -0.16929 -0.08126 -0.16913 0.82602 -0.06810 0.01248 -0.11607 7.41662 0.27109 1.80674 0.02382 0.02200 -0.05546 0.78499 0.08173 0.41858 -0.02116 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 0.069686 0.007129 0.009273 -0.228075 -0.013711 -0.143070 0.007076 0.006381 0.002808 0.005403 0.029223 -0.013517 0.002540 0.002810 0.000920 -0.000286 -0.003230 -0.003563 -0.011227 -0.002135 -0.002422 -0.000846 -0.002732 -0.002916 -0.002330 -0.002856 -0.001317 -0.003422 0.000940 0.001194 0.000626 -0.000089 0.002400 0.001580 0.001609 0.000101 0.007830 0.003863 0.009229 0.003561 0.001264 0.001397 0.005335 0.001682 0.001473 0.001444 -0.135175 0.003384 -0.001405 0.407159 -0.000528 0.266519 -0.003425 -0.003388 -0.001332 -0.001495 0.034962 0.159230 0.005923 0.004965 0.000422 0.000555 0.108513 0.085312 -0.003608 -0.003258 -0.002843 -0.002056 -0.001721 -0.000994 -0.002678 -0.002365 -0.001547 0.002388 -0.002963 -0.000914 -0.001727 -0.001184 0.001413 -0.000294 -0.000226 0.002565 -0.000469 -0.003512 -0.003530 0.001441 -0.001165 0.000262 -0.002680 -0.000624 -0.000577 -0.001024 0.065489 -0.010513 -0.007868 -0.179084 0.014239 -0.123449 -0.003651 -0.002993 -0.001476 -0.003908 -0.064185 -0.145714 -0.008463 -0.007775 -0.001341 -0.000269 -0.105282 -0.081749 0.014835 0.005393 0.005265 0.002902 0.004453 0.003910 0.005008 0.005221 0.002865 0.001034 0.002023 -0.000279 0.001101 0.001273 -0.003813 -0.001287 -0.001384 -0.002666 -0.007361 -0.000350 -0.005699 -0.005003 -0.000099 -0.001658 -0.002654 -0.001058 -0.000895 -0.000420 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 0.100535 0.002014 0.000305 -0.195869 -0.015664 -0.089133 0.003390 -0.000686 0.001655 0.002956 -0.113765 -0.217673 -0.006661 -0.005164 0.002397 0.001606 -0.158074 -0.129187 -0.006186 0.000118 0.000153 -0.000674 -0.000396 0.000603 0.000317 -0.001550 0.000371 -0.001167 0.000777 0.000900 0.000107 0.001282 0.004957 0.002423 0.001596 0.003239 -0.009081 -0.000983 -0.001242 -0.005918 -0.001463 -0.001981 -0.000066 0.000683 -0.000437 0.000054 -0.032156 0.004547 -0.004563 0.066175 -0.027366 0.028588 0.002122 0.002609 0.003619 -0.000179 0.039360 0.048318 0.002883 0.003247 -0.001786 0.002281 0.036283 0.045071 0.008343 -0.002545 -0.001218 -0.003200 0.000208 -0.002790 -0.000556 -0.001039 -0.002617 0.000332 -0.004184 -0.001566 -0.002749 -0.002506 0.001143 0.002107 -0.000244 -0.000000 -0.000596 0.002745 -0.002662 -0.002511 -0.001665 0.000024 -0.001223 0.000189 0.000059 -0.000800 0.067325 -0.000563 -0.003934 -0.256182 -0.005039 -0.169139 0.000875 0.000168 0.000979 -0.000085 -0.035356 -0.066125 -0.003886 -0.001060 -0.001813 0.002220 -0.056177 -0.059425 0.002829 0.002023 -0.000655 0.002262 0.001952 -0.000214 -0.002125 -0.000181 -0.001926 -0.000356 -0.000494 -0.000653 0.000002 -0.002364 0.001378 0.001434 -0.000116 -0.000188 0.000052 -0.001345 0.000807 0.002636 0.001048 -0.000148 0.000189 0.000156 -0.000203 -0.000118 -0.3675 0.8891 -0.2727 0.0496 0.3115 0.9489 0.9287 0.3352 -0.1586 -0.1974 0.0859 0.1115 -26.486 11.528 14.958 -9.451 4.114 5.337 -8.835 3.845 4.99 1 C 13 -0.2413 0.0684 0.968 -0.2949 0.9452 -0.1403 0.9246 0.3194 0.2079 -0.0117 0.0028 0.0088 -6.235 1.515 4.72 -2.225 0.541 1.684 -2.08 0.505 1.574 2 H 1 0.2018 0.3813 0.9022 -0.1991 0.9178 -0.3434 0.959 0.1104 -0.2611 -0.0106 0.0 0.0106 -5.63 0.0 5.629 -2.009 0.0 2.009 -1.878 0.0 1.878 3 H 1 0.8303 0.3838 0.4041 -0.4959 0.1778 0.85 -0.2543 0.9062 -0.3379 -0.2864 -0.2713 0.5577 -38.432 -36.403 74.834 -13.713 -12.989 26.703 -12.819 -12.143 24.962 4 C 13 0.7935 0.3995 0.4592 -0.2667 0.9064 -0.3276 -0.5471 0.1375 0.8257 -0.0374 0.0059 0.0315 -19.973 3.149 16.823 -7.127 1.124 6.003 -6.662 1.05 5.612 5 H 1 0.1586 0.372 0.9146 0.9694 0.117 -0.2157 -0.1872 0.9208 -0.3421 -0.1873 -0.1602 0.3475 13.552 11.591 -25.143 4.836 4.136 -8.972 4.521 3.866 -8.387 6 O 17 -0.1749 0.8781 -0.4453 -0.2873 0.3871 0.8761 0.9417 0.2811 0.1846 -0.0045 -0.004 0.0085 -0.61 -0.531 1.141 -0.218 -0.19 0.407 -0.203 -0.177 0.381 7 C 13 -0.2374 -0.5712 0.7857 -0.0957 0.8186 0.5663 0.9667 -0.0593 0.249 -0.0039 -0.0032 0.0071 -2.083 -1.703 3.785 -0.743 -0.608 1.351 -0.695 -0.568 1.263 8 H 1 -0.4918 -0.0173 0.8705 -0.2467 0.9616 -0.1202 0.835 0.2739 0.4772 -0.0035 -0.0019 0.0054 -1.889 -1.002 2.891 -0.674 -0.358 1.032 -0.63 -0.334 0.964 9 H 1 0.0133 0.0187 0.9997 -0.3471 0.9377 -0.0129 0.9377 0.3468 -0.019 -0.0039 -0.0026 0.0065 -2.087 -1.381 3.468 -0.745 -0.493 1.238 -0.696 -0.461 1.157 10 H 1 0.7096 0.5505 -0.4399 0.1784 0.4636 0.8679 -0.6817 0.6943 -0.2308 -0.0834 -0.075 0.1584 -11.196 -10.062 21.258 -3.995 -3.59 7.585 -3.735 -3.356 7.091 11 C 13 0.7069 0.3509 -0.6142 0.4396 0.4624 0.77 -0.5542 0.8143 -0.1726 -0.1635 -0.1578 0.3214 -6.308 -6.087 12.395 -2.251 -2.172 4.423 -2.104 -2.031 4.135 12 N 14 -0.1275 0.1891 0.9736 0.7924 0.6098 -0.0147 -0.5965 0.7696 -0.2276 -0.0096 -0.0026 0.0122 -1.288 -0.354 1.642 -0.459 -0.126 0.586 -0.429 -0.118 0.548 13 C 13 -0.2851 -0.0334 0.9579 0.7105 0.6634 0.2346 -0.6434 0.7475 -0.1654 -0.0087 -9.0E-4 0.0096 -1.168 -0.126 1.294 -0.417 -0.045 0.462 -0.39 -0.042 0.432 14 C 13 0.1864 0.4007 0.897 0.7197 -0.6773 0.153 0.6688 0.617 -0.4146 -0.0025 -0.0017 0.0042 -1.346 -0.915 2.261 -0.48 -0.327 0.807 -0.449 -0.305 0.754 15 H 1 -0.5774 -0.2479 0.7779 -0.6206 0.7523 -0.2209 0.5305 0.6103 0.5883 -0.0027 -0.0014 0.0041 -1.424 -0.758 2.182 -0.508 -0.271 0.779 -0.475 -0.253 0.728 16 H 1 0.2987 0.4176 0.8581 0.769 0.4272 -0.4756 -0.5652 0.8019 -0.1935 -0.12 -0.1135 0.2335 -4.628 -4.377 9.005 -1.651 -1.562 3.213 -1.544 -1.46 3.004 17 N 14 -0.3897 0.0233 0.9206 0.729 0.6186 0.293 -0.5627 0.7853 -0.258 -0.1023 -0.0951 0.1974 -17.52 -16.278 33.798 -6.252 -5.808 12.06 -5.844 -5.43 11.274 18 B 11 0.8541 0.4486 -0.2633 -0.4445 0.8923 0.0784 0.2701 0.0501 0.9615 -0.017 -3.0E-4 0.0173 -9.096 -0.148 9.244 -3.246 -0.053 3.299 -3.034 -0.05 3.083 19 H 1 -0.4531 0.8388 -0.3019 0.8484 0.5097 0.143 -0.2739 0.1913 0.9426 -0.004 -0.0025 0.0065 -0.543 -0.335 0.878 -0.194 -0.119 0.313 -0.181 -0.112 0.293 20 C 13 -0.1802 0.9823 0.0519 0.9717 0.1696 0.1646 -0.1528 -0.0801 0.985 -0.0029 -0.0026 0.0055 -1.55 -1.388 2.938 -0.553 -0.495 1.048 -0.517 -0.463 0.98 21 H 1 -0.4893 0.7043 -0.5143 0.742 0.6461 0.1788 -0.4582 0.2942 0.8388 -0.0032 -0.0022 0.0054 -1.728 -1.176 2.904 -0.617 -0.42 1.036 -0.577 -0.392 0.969 22 H 1 0.8527 0.4991 -0.1545 -0.5223 0.8209 -0.2309 0.0116 0.2776 0.9606 -0.003 -0.002 0.005 -1.602 -1.077 2.678 -0.571 -0.384 0.956 -0.534 -0.359 0.893 23 H 1 0.9316 -0.1642 0.3244 0.1319 0.9841 0.1193 -0.3388 -0.0684 0.9384 -0.004 -9.0E-4 0.0049 -0.536 -0.126 0.662 -0.191 -0.045 0.236 -0.179 -0.042 0.221 24 C 13 -0.1866 0.9545 0.2328 0.9794 0.162 0.1208 -0.0776 -0.2506 0.965 -0.0033 -0.0023 0.0056 -1.738 -1.252 2.99 -0.62 -0.447 1.067 -0.58 -0.418 0.997 25 H 1 0.7672 0.6342 0.0961 -0.6289 0.7732 -0.0815 -0.126 0.0021 0.992 -0.0043 -0.0011 0.0054 -2.277 -0.579 2.856 -0.813 -0.207 1.019 -0.76 -0.193 0.953 26 H 1 0.7014 0.5154 0.4923 -0.5923 0.8057 3.0E-4 -0.3965 -0.2918 0.8704 -0.0029 -0.0018 0.0047 -1.537 -0.972 2.509 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-09-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-759.8937681 S2=0.783358 S2-1=0. 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