Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 83 84 416 (5D, 7F) def2SVP 114 114 C1[X(C17H16BN4O2)] C1[X(C17H16BN4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 303.0185 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7647,.7933,.1131;3.8911,1.2165,.3213;-.0279,-.2204,-.1378;2.4899,-.674,.1085;1.6407,1.7344,-.1782;.3135,1.2842,-.3615;1.1869,-1.1932,-.0657;1.9212,3.0991,-.2864;.89,3.9797,-.5843;-.3908,3.4521,-.7725;-.6805,2.1607,-.6664;2.9497,3.4357,-.1365;1.0633,5.0528,-.6797;-1.2233,4.1192,-1.025;2.0071,-3.3556,.0292;3.3237,-2.9232,.2274;3.5632,-1.5576,.2632;.9741,-2.5359,-.1093;4.5649,-1.145,.4042;1.788,-4.4287,-.0186;4.13,-3.6492,.3427;-.627,-.2355,1.8941;.246,.2675,2.3188;-.6364,-1.3252,2.003;-1.8465,.415,2.0359;-1.9321,1.5018,2.145;-2.9889,-.2615,1.7807;-4.151,.5109,1.6658;-4.0752,1.2288,.8285;-4.9854,-.1749,1.4719;-4.3596,1.0734,2.5931;-1.3321,-.7576,-.7989;-2.946,-2.1135,-1.5247;-3.3706,-.8297,-1.7001;-3.4356,-3.055,-1.7518;-4.2991,-.4444,-2.109;-2.3552,-.0162,-1.2491;-2.2459,1.0081,-1.2067;-1.6875,-2.0394,-.9729;-1.0033,-2.7613,-.7111; /usr/local/CompChem/Gaussian/g16/g16 Output=18_TS_OMe_neutro.log chk=18_TS_OMe_neutro.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 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 (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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2211 1.4928 1.4946 1.559 1.558 2.1184 1.5578 1.4134 1.3989 1.4135 1.3975 1.3598 1.3602 1.3884 1.0925 1.3979 1.0911 1.3277 1.0963 1.3998 1.3259 1.0963 1.3869 1.0911 1.0924 1.0933 1.0952 1.3895 1.0956 1.352 1.4001 1.1055 1.0974 1.1045 1.3413 1.3414 1.3636 1.0852 1.3762 1.0852 1.377 1.031 1.0285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.7268 120.5803 118.6733 116.0117 101.916 117.0809 99.8855 117.1983 99.6633 122.0872 118.6394 119.2672 122.0675 118.6224 119.306 119.6284 119.619 120.6727 119.6756 119.5336 120.7206 119.1383 118.6336 122.2277 118.0348 121.6351 120.3281 123.7985 119.8083 116.3932 119.0356 123.8214 119.7664 116.4122 118.0474 120.301 121.6504 119.1181 118.635 122.2464 119.012 98.2464 96.0193 110.0423 115.2133 116.4743 116.6286 122.8964 119.2161 116.6927 116.153 111.3111 107.5083 111.6489 108.9113 108.5485 108.8488 126.1848 127.3286 106.4138 130.5002 106.5941 122.9049 130.4803 106.5269 122.9918 110.2314 117.0346 132.7315 110.2307 117.4807 132.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 176.9192 -3.9974 -4.6816 174.4018 -176.9602 3.7875 4.6382 -174.6141 -14.5643 168.6631 92.786 -83.9865 -159.7217 23.5058 14.531 -168.4947 -94.0262 82.9481 159.6464 -23.3793 -52.2599 -168.8823 69.9054 67.1953 -49.4271 -170.6395 -172.7841 70.5935 -50.6189 -18.0055 165.5253 -162.7458 20.7849 90.7967 -85.6725 -5.2374 177.8249 175.6847 -1.2529 -178.4247 1.3174 0.6852 -179.5728 5.313 -177.9491 -175.4396 1.2983 178.6711 -1.102 -0.6023 179.6246 175.8437 -0.8945 -176.203 0.739 -0.4299 -179.9151 179.3346 -0.1507 0.8764 -179.0039 -179.6314 0.4884 -0.2038 179.6803 -0.8886 179.484 179.1098 -0.5176 0.3451 -179.6533 0.3293 -179.403 179.9514 0.219 -84.5018 82.5856 26.1229 -166.7897 167.5728 -25.3398 -166.9844 0.8923 61.417 -179.3834 -60.0635 -176.527 3.969 0.5467 -178.9573 176.4943 -5.0735 -0.5354 177.8968 -0.0346 -179.6707 179.6536 0.0174 0.3234 -177.7971 -179.9591 1.9205 -0.3528 179.0458 179.9772 -0.6243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 440 A 416 A 712 440 2014.9612275848 40 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 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03398 0.00103 0.00404 0.00621 0.00751 0.00778 0.00854 0.01103 0.01199 0.01274 0.01299 0.01400 0.01603 0.01763 0.01806 0.01895 0.02030 0.02074 0.02190 0.02223 0.02399 0.02551 0.02660 0.02771 0.02895 0.02995 0.03004 0.03053 0.03759 0.03977 0.04004 0.04307 0.04625 0.04976 0.05278 0.05732 0.05947 0.06193 0.07200 0.08567 0.08646 0.08961 0.09631 0.10402 0.10610 0.10618 0.10892 0.11346 0.11601 0.11648 0.12307 0.12544 0.13077 0.13265 0.13736 0.14224 0.18696 0.18874 0.18932 0.19033 0.20089 0.20308 0.21025 0.21391 0.21592 0.22092 0.22836 0.23158 0.23778 0.23993 0.24250 0.24657 0.25373 0.26656 0.28057 0.29819 0.32355 0.32922 0.33229 0.34409 0.35159 0.35213 0.35387 0.35626 0.35907 0.36137 0.36159 0.36551 0.36717 0.36801 0.36821 0.38368 0.38525 0.38536 0.39864 0.40504 0.41511 0.42672 0.43486 0.44317 0.45020 0.46061 0.46194 0.46919 0.47526 0.48125 0.49665 0.50210 0.51306 0.51668 0.57019 0.57329 0.59691 0.83916 1.685655088e-12 0.00000000e+00 Linear search 1 2 0.00013751 0.00000001 0.00000000 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 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 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 2.31000 2.81860 2.82201 2.93466 2.93243 4.10883 2.93640 2.67328 2.64444 2.67294 2.64185 2.57246 2.57331 2.62286 2.06449 2.64372 2.06192 2.50711 2.07193 2.64737 2.50376 2.07183 2.62003 2.06192 2.06441 2.06366 2.06700 2.59828 2.07083 2.55217 2.64737 2.08852 2.07353 2.08694 2.53596 2.53617 2.57711 2.05065 2.60036 2.05071 2.60180 1.94849 1.94356 2.10782 2.10506 2.07004 2.03336 1.76537 2.05418 1.72057 2.05723 1.72160 2.13182 2.07123 2.08005 2.13115 2.07113 2.08085 2.08683 2.08817 2.10693 2.08730 2.08712 2.10770 2.07996 2.06966 2.13356 2.06067 2.12290 2.09959 2.16078 2.09049 2.03191 2.07702 2.16115 2.08988 2.03215 2.06099 2.09907 2.12311 2.07971 2.06978 2.13368 2.07662 1.67860 1.63365 1.90580 2.03009 2.04916 2.05673 2.14156 2.09369 2.03461 2.02710 1.94298 1.87542 1.94856 1.90138 1.89519 1.89938 2.20284 2.22238 1.85708 2.27742 1.86070 2.14505 2.27698 1.85961 2.14657 1.92371 2.04197 2.31746 1.92364 2.05054 2.30853 3.09446 -0.06186 -0.07160 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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00005 0.00010 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00000 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 2.31000 2.81860 2.82201 2.93465 2.93243 4.10883 2.93640 2.67329 2.64444 2.67294 2.64185 2.57246 2.57331 2.62286 2.06449 2.64372 2.06192 2.50711 2.07193 2.64737 2.50376 2.07183 2.62004 2.06192 2.06441 2.06366 2.06700 2.59828 2.07083 2.55216 2.64737 2.08852 2.07353 2.08694 2.53596 2.53618 2.57711 2.05065 2.60036 2.05071 2.60181 1.94848 1.94359 2.10782 2.10507 2.07004 2.03336 1.76536 2.05421 1.72058 2.05719 1.72162 2.13181 2.07123 2.08005 2.13115 2.07113 2.08084 2.08683 2.08817 2.10693 2.08730 2.08712 2.10770 2.07996 2.06966 2.13356 2.06067 2.12290 2.09959 2.16079 2.09049 2.03191 2.07701 2.16115 2.08988 2.03215 2.06099 2.09907 2.12311 2.07971 2.06979 2.13368 2.07662 1.67860 1.63365 1.90579 2.03009 2.04915 2.05674 2.14156 2.09370 2.03461 2.02710 1.94298 1.87542 1.94855 1.90138 1.89518 1.89938 2.20287 2.22234 1.85709 2.27741 1.86071 2.14505 2.27699 1.85961 2.14657 1.92371 2.04199 2.31744 1.92363 2.05051 2.30856 3.09445 -0.06187 -0.07161 3.05525 -3.09591 0.05749 0.07011 -3.05968 -0.22875 2.96637 1.61359 -1.47448 -2.81875 0.37637 0.22741 -2.96328 -1.64152 1.45097 2.81645 -0.37425 -0.93035 -2.97194 1.19662 1.15221 -0.88939 -3.00401 -3.03531 1.20628 -0.90835 -0.27993 2.91311 -2.86234 0.33070 1.59624 -1.49391 -0.08176 3.10952 3.07463 -0.01727 -3.11750 0.02036 0.00981 -3.13552 0.08450 -3.11121 -3.06896 0.01852 3.12140 -0.01693 -0.00873 3.13612 3.07522 -0.01221 -3.08247 0.00943 -0.00636 -3.14032 3.13184 -0.00212 0.01334 -3.12657 -3.13578 0.00749 -0.00390 3.13607 -0.01306 3.13361 3.12874 -0.00777 0.00594 -3.13586 0.00454 -3.13318 3.14098 0.00326 -1.50069 1.46020 0.38408 -2.93822 2.94962 -0.37268 -2.90619 0.06548 1.06830 -3.13428 -1.05288 -3.09140 0.05900 0.00756 -3.12523 3.09103 -0.07977 -0.00730 3.10509 -0.00071 -3.13637 3.13606 0.00040 0.00430 -3.10227 3.14153 0.03495 -0.00498 3.12592 -3.14119 -0.01029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000774 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.579138e-10 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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2224 1.4915 1.4933 1.553 1.5518 2.1743 1.5539 1.4146 1.3994 1.4145 1.398 1.3613 1.3617 1.388 1.0925 1.399 1.0911 1.3267 1.0964 1.4009 1.3249 1.0964 1.3865 1.0911 1.0924 1.092 1.0938 1.375 1.0958 1.3505 1.4009 1.1052 1.0973 1.1044 1.342 1.3421 1.3637 1.0852 1.3761 1.0852 1.3768 1.0311 1.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.7693 120.6113 118.6044 116.5027 101.148 117.6961 98.5812 117.8705 98.6406 122.1441 118.6726 119.1781 122.1061 118.6668 119.2237 119.5665 119.6434 120.7179 119.5933 119.5833 120.7625 119.1729 118.5829 122.244 118.0676 121.6332 120.2977 123.8038 119.7764 116.4197 119.0044 123.8249 119.7413 116.4337 118.0859 120.2681 121.6454 119.1587 118.5899 122.2511 118.9813 96.1767 93.601 109.1943 116.3156 117.4082 117.8418 122.7022 119.9598 116.5745 116.1443 111.3247 107.4535 111.644 108.9411 108.5861 108.8267 126.2134 127.333 106.4029 130.4865 106.6104 122.9025 130.4615 106.548 122.9896 110.2205 116.9963 132.7807 110.2163 117.4873 132.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 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-179.7007 179.6826 0.0228 0.2468 -177.7494 179.9964 2.0002 -0.2853 179.1034 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0345134989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0185 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AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7528,.8242,.1001;3.8741,1.2642,.308;-.018,-.2302,-.1796;2.4971,-.6453,.1027;1.6161,1.7471,-.1936;.296,1.2767,-.3853;1.2018,-1.1842,-.0788;1.8738,3.1174,-.2947;.8294,3.9822,-.5912;-.4435,3.435,-.7845;-.7128,2.1397,-.6865;2.8962,3.4699,-.1395;.9854,5.0584,-.6808;-1.286,4.0909,-1.034;2.0475,-3.3353,.0464;3.358,-2.8833,.2487;3.58,-1.5149,.2735;1.0058,-2.5314,-.1085;4.5752,-1.0884,.4187;1.843,-4.4118,.0098;4.1726,-3.5978,.377;-.6207,-.2526,1.9094;.2709,.2468,2.2943;-.6277,-1.3448,1.9672;-1.821,.4051,2.0406;-1.8899,1.4909,2.1715;-2.9782,-.2495,1.8036;-4.1226,.5477,1.6717;-4.0302,1.2457,.8198;-4.9721,-.1231,1.4919;-4.3186,1.1335,2.5871;-1.3262,-.7874,-.806;-2.9336,-2.169,-1.4979;-3.3751,-.8917,-1.6807;-3.4153,-3.1181,-1.7096;-4.3129,-.5214,-2.082;-2.3642,-.062,-1.2501;-2.2661,.9639,-1.2181;-1.6697,-2.0754,-.9618;-.9741,-2.787,-.7018; 0.3211710 0.2367732 0.1672266 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 0.7904 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12068 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 5.55D-14 1.00D-09 XBig12= 3.09D-01 1.46D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.55D-14 1.00D-09 XBig12= 1.66D-01 5.90D-02. 117 vectors produced by pass 2 Test12= 5.55D-14 1.00D-09 XBig12= 2.92D-03 1.35D-02. 117 vectors produced by pass 3 Test12= 5.55D-14 1.00D-09 XBig12= 9.37D-05 2.21D-03. 117 vectors produced by pass 4 Test12= 5.55D-14 1.00D-09 XBig12= 2.06D-06 1.83D-04. 117 vectors produced by pass 5 Test12= 5.55D-14 1.00D-09 XBig12= 2.27D-08 1.71D-05. 117 vectors produced by pass 6 Test12= 5.55D-14 1.00D-09 XBig12= 2.11D-10 1.46D-06. 89 vectors produced by pass 7 Test12= 5.55D-14 1.00D-09 XBig12= 1.73D-12 8.75D-08. 28 vectors produced by pass 8 Test12= 5.55D-14 1.00D-09 XBig12= 1.85D-14 9.29D-09. 1 vectors produced by pass 9 Test12= 5.55D-14 1.00D-09 XBig12= 1.49D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 937 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 340.255 -2.820 311.459 9.544 -3.085 180.540 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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00843 0.02876 0.06461 0.00952 0.00635 -0.01770 -0.02113 -0.00777 0.00913 -0.00825 0.01242 0.00034 -0.00072 0.00038 -0.00961 0.01124 -0.00962 0.01211 0.00045 0.00043 -0.00090 -0.06076 0.00516 0.00674 0.11475 -0.00797 0.04400 -0.00221 0.00121 -0.00024 0.00151 -0.02095 -0.00211 -0.00014 -0.00005 -0.00019 0.01072 -0.00065 0.01253 -0.00069 -9.47786 -17.43587 92.67091 10.70721 7.13664 -19.89382 -23.75764 -8.73851 10.26310 -9.27778 4.01296 1.52290 -3.22830 1.68287 -10.80808 12.63843 -10.81326 3.91276 1.99178 1.94162 -4.02295 -68.30664 23.08316 30.11271 128.99964 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0.000000556 -0.000000147 -0.000000415 0.000001001 0.000000606 -0.000001628 -0.000000493 0.000001758 -0.000001046 0.000001612 -0.000001128 0.000002276 0.000001072 -0.000001585 -0.000007057 0.000002820 -0.000002811 0.007419850 0.000997864 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7925 0.7927 0.7927 open 1 1 1 -1050.63172806632 -1050.63172889728 -0.000000830965 -1050.63172894118 -0.000000043893 -1050.63172894320 -0.000000002027 -1050.63172894405 -0.000000000852 -1050.63172894413 -0.000000000072 -1050.63172894416 -0.000000000033 -1050.63172894416 -0.000000000001 -1050.63172894416 -0.000000000004 -1050.63172894417 -0.000000000001 -1050.63172894 10 0.7927 1.039927676658e+03 -6.471725704161e+03 2.366591295309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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. 0.7927 (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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00991 0.03535 0.06345 0.01087 0.00771 -0.01901 -0.02291 -0.00935 0.01082 -0.00954 0.01329 0.00042 -0.00086 0.00043 -0.01083 0.01293 -0.01118 0.01356 0.00051 0.00049 -0.00104 -0.05103 0.00495 0.00630 0.09388 -0.00692 0.03778 -0.00143 0.00100 -0.00020 0.00128 -0.02272 -0.00210 -0.00034 -0.00008 -0.00021 0.01259 -0.00076 0.01408 -0.00078 -11.13961 -21.42640 91.01007 12.21757 8.67033 -21.36673 -25.75807 -10.51352 12.16700 -10.72705 4.29440 1.85922 -3.83895 1.93896 -12.17795 14.53676 -12.56378 4.38187 2.29508 2.16929 -4.63426 -57.36789 22.14097 28.14663 105.54098 -30.91402 -22.90065 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AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7577,.7967,.114;3.8822,1.225,.3288;-.0215,-.2305,-.1824;2.4887,-.6704,.1052;1.6304,1.732,-.1768;.3068,1.2749,-.3763;1.1892,-1.1962,-.0845;1.9008,3.1006,-.2672;.8653,3.9769,-.5609;-.4119,3.4427,-.7624;-.6932,2.1491,-.6745;2.9258,3.4426,-.1061;1.0314,5.0522,-.6422;-1.2475,4.108,-1.0099;2.015,-3.3557,.028;3.3288,-2.9171,.2379;3.5632,-1.551,.2733;.9811,-2.5414,-.1246;4.5616,-1.1346,.4248;1.8009,-4.43,-.017;4.1365,-3.6399,.3638;-.6315,-.2624,1.9043;.2633,.2262,2.2958;-.6486,-1.3549,1.9542;-1.8262,.4052,2.0363;-1.8858,1.4906,2.1747;-2.9885,-.2372,1.7907;-4.1252,.5713,1.6608;-4.0236,1.2746,.8143;-4.9801,-.0905,1.4734;-4.319,1.1523,2.5797;-1.3327,-.7713,-.8172;-2.9501,-2.1333,-1.5243;-3.3794,-.8508,-1.6994;-3.4397,-3.0764,-1.7444;-4.3124,-.4691,-2.1011;-2.3626,-.0334,-1.2594;-2.2552,.9914,-1.2197;-1.6873,-2.055,-.9834;-.999,-2.7747,-.7262; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 114 C1[X(C17H16BN4O2)] 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 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7577,.7967,.114;3.8822,1.225,.3288;-.0215,-.2305,-.1824;2.4887,-.6704,.1052;1.6304,1.732,-.1768;.3068,1.2749,-.3763;1.1892,-1.1962,-.0845;1.9008,3.1006,-.2672;.8653,3.9769,-.5609;-.4119,3.4427,-.7624;-.6932,2.1491,-.6745;2.9258,3.4426,-.1061;1.0314,5.0522,-.6422;-1.2475,4.108,-1.0099;2.015,-3.3557,.028;3.3288,-2.9171,.2379;3.5632,-1.551,.2733;.9811,-2.5414,-.1246;4.5617,-1.1346,.4248;1.8009,-4.43,-.017;4.1365,-3.6399,.3638;-.6315,-.2624,1.9043;.2633,.2262,2.2958;-.6486,-1.3549,1.9542;-1.8262,.4052,2.0363;-1.8858,1.4906,2.1747;-2.9885,-.2372,1.7907;-4.1252,.5713,1.6608;-4.0236,1.2746,.8143;-4.9801,-.0905,1.4734;-4.319,1.1523,2.5797;-1.3327,-.7713,-.8172;-2.9501,-2.1333,-1.5243;-3.3794,-.8508,-1.6994;-3.4397,-3.0764,-1.7444;-4.3124,-.4691,-2.1011;-2.3626,-.0334,-1.2594;-2.2552,.9914,-1.2197;-1.6873,-2.055,-.9834;-.999,-2.7747,-.7262; 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_TS_OMe_neutro.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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2224 1.4915 1.4933 1.553 1.5518 2.1743 1.5539 1.4146 1.3994 1.4145 1.398 1.3613 1.3617 1.388 1.0925 1.399 1.0911 1.3267 1.0964 1.4009 1.3249 1.0964 1.3865 1.0911 1.0924 1.092 1.0938 1.375 1.0958 1.3505 1.4009 1.1052 1.0973 1.1044 1.342 1.3421 1.3637 1.0852 1.3761 1.0852 1.3768 1.0311 1.0285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.7693 120.6113 118.6044 116.5027 101.148 117.6961 98.5812 117.8705 98.6406 122.1441 118.6726 119.1781 122.1061 118.6668 119.2237 119.5665 119.6434 120.7179 119.5933 119.5833 120.7625 119.1729 118.5829 122.244 118.0676 121.6332 120.2977 123.8038 119.7764 116.4197 119.0044 123.8249 119.7413 116.4337 118.0859 120.2681 121.6454 119.1587 118.5899 122.2511 118.9813 96.1767 93.601 109.1943 116.3156 117.4082 117.8418 122.7022 119.9598 116.5745 116.1443 111.3247 107.4535 111.644 108.9411 108.5861 108.8267 126.2134 127.333 106.4029 130.4865 106.6104 122.9025 130.4615 106.548 122.9896 110.2205 116.9963 132.7807 110.2163 117.4873 132.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 28 29 30 31 34 38 34 38 33 40 33 40 36 37 36 37 32 40 32 40 32 38 32 38 177.2994 -3.5444 -4.1024 175.0538 -177.3828 3.2938 4.0167 -175.3067 -13.1054 169.961 92.4519 -84.4817 -161.5038 21.5627 13.029 -169.7849 -94.0529 83.1331 161.3707 -21.4432 -53.2999 -170.2745 68.5669 66.0215 -50.9531 -172.1117 -173.904 69.1213 -52.0373 -16.0382 166.9115 -164.0006 18.9491 91.4576 -85.5927 -4.6848 178.1631 176.1631 -0.9891 -178.6201 1.166 0.5617 -179.6522 4.8413 -178.2588 -175.8389 1.061 178.8428 -0.97 -0.5005 179.6867 176.1978 -0.6997 -176.6122 0.5403 -0.3646 -179.9271 179.4411 -0.1214 0.7642 -179.1394 -179.6672 0.4291 -0.2233 179.6834 -0.7482 179.5428 179.2642 -0.4449 0.3403 -179.6717 0.2599 -179.518 179.9647 0.1868 -85.9806 83.6626 22.0093 -168.3475 169.0038 -21.353 -166.5152 3.7463 61.2102 -179.5801 -60.3248 -177.1223 3.3812 0.4331 -179.0633 177.1011 -4.5702 -0.4183 177.9103 -0.0409 -179.7007 179.6826 0.0228 0.2468 -177.7494 179.9964 2.0002 -0.2853 179.1034 -179.9767 -0.5881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03173 0.00113 0.00364 0.00623 0.00734 0.00761 0.00840 0.01091 0.01200 0.01284 0.01300 0.01414 0.01598 0.01756 0.01805 0.01855 0.02030 0.02076 0.02177 0.02217 0.02364 0.02571 0.02627 0.02775 0.02867 0.02954 0.03003 0.03017 0.03658 0.03973 0.03991 0.04276 0.04602 0.04929 0.05110 0.05724 0.05848 0.05910 0.06719 0.08091 0.08565 0.08661 0.09423 0.10381 0.10583 0.10674 0.10776 0.11281 0.11573 0.11666 0.12192 0.12542 0.12980 0.13265 0.13755 0.13886 0.18675 0.18785 0.18868 0.18993 0.19636 0.19871 0.21029 0.21100 0.21315 0.21567 0.22038 0.23201 0.23478 0.23878 0.24057 0.24630 0.25413 0.26661 0.28098 0.29966 0.30746 0.32987 0.33255 0.34341 0.35145 0.35180 0.35369 0.35842 0.35995 0.36103 0.36493 0.36511 0.36711 0.36776 0.36824 0.38248 0.38370 0.38526 0.39713 0.39935 0.41462 0.42572 0.44185 0.44864 0.45500 0.45729 0.45974 0.46822 0.46976 0.47688 0.49667 0.50783 0.51261 0.51715 0.57084 0.57327 0.59413 0.83045 R6 D81 D78 D80 A43 1 0.82166 0.21441 -0.20404 0.15004 -0.13995 D79 R28 D20 A42 D14 Angle between quadratic step and forces= 70.66 degrees. 1 2 0.00008984 0.00000000 0.00000000 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 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 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 2.31000 2.81860 2.82201 2.93466 2.93243 4.10883 2.93640 2.67328 2.64444 2.67294 2.64185 2.57246 2.57331 2.62286 2.06449 2.64372 2.06192 2.50711 2.07193 2.64737 2.50376 2.07183 2.62003 2.06192 2.06441 2.06366 2.06700 2.59828 2.07083 2.55217 2.64737 2.08852 2.07353 2.08694 2.53596 2.53617 2.57711 2.05065 2.60036 2.05071 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-0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00002 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00008 0.00008 0.00007 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00005 -0.00000 -0.00002 0.00001 -0.00001 0.00001 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 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 2.31000 2.81860 2.82201 2.93465 2.93243 4.10883 2.93640 2.67328 2.64444 2.67294 2.64185 2.57245 2.57331 2.62286 2.06449 2.64372 2.06192 2.50711 2.07193 2.64737 2.50376 2.07183 2.62004 2.06192 2.06441 2.06366 2.06700 2.59828 2.07083 2.55217 2.64737 2.08852 2.07353 2.08694 2.53596 2.53617 2.57711 2.05065 2.60036 2.05071 2.60181 1.94848 1.94359 2.10782 2.10507 2.07004 2.03336 1.76535 2.05421 1.72059 2.05719 1.72162 2.13181 2.07123 2.08005 2.13115 2.07113 2.08084 2.08683 2.08817 2.10693 2.08730 2.08712 2.10770 2.07996 2.06966 2.13356 2.06067 2.12290 2.09959 2.16079 2.09049 2.03191 2.07701 2.16115 2.08988 2.03215 2.06099 2.09907 2.12311 2.07971 2.06978 2.13368 2.07662 1.67860 1.63365 1.90579 2.03009 2.04915 2.05673 2.14156 2.09370 2.03461 2.02710 1.94298 1.87542 1.94856 1.90138 1.89519 1.89938 2.20288 2.22234 1.85709 2.27741 1.86071 2.14506 2.27699 1.85961 2.14657 1.92371 2.04199 2.31744 1.92363 2.05050 2.30857 3.09445 -0.06188 -0.07161 3.05524 -3.09590 0.05749 0.07012 -3.05967 -0.22875 2.96636 1.61359 -1.47448 -2.81875 0.37636 0.22742 -2.96327 -1.64151 1.45098 2.81645 -0.37424 -0.93015 -2.97174 1.19682 1.15241 -0.88919 -3.00381 -3.03512 1.20647 -0.90815 -0.27995 2.91310 -2.86236 0.33070 1.59621 -1.49392 -0.08177 3.10952 3.07463 -0.01727 -3.11750 0.02036 0.00981 -3.13552 0.08450 -3.11120 -3.06896 0.01852 3.12140 -0.01693 -0.00874 3.13612 3.07523 -0.01221 -3.08247 0.00944 -0.00636 -3.14032 3.13184 -0.00212 0.01334 -3.12657 -3.13578 0.00749 -0.00390 3.13607 -0.01306 3.13361 3.12874 -0.00777 0.00594 -3.13586 0.00454 -3.13318 3.14097 0.00326 -1.50067 1.46019 0.38409 -2.93823 2.94963 -0.37269 -2.90630 0.06535 1.06830 -3.13428 -1.05288 -3.09138 0.05902 0.00756 -3.12522 3.09101 -0.07976 -0.00730 3.10511 -0.00071 -3.13637 3.13605 0.00040 0.00431 -3.10229 3.14153 0.03493 -0.00498 3.12592 -3.14118 -0.01029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000407 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.020994e-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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 28 28 28 32 32 33 33 33 34 34 37 39 2 4 5 6 7 22 32 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 37 39 34 35 39 36 37 38 40 1.2224 1.4915 1.4933 1.553 1.5518 2.1743 1.5539 1.4146 1.3994 1.4145 1.398 1.3613 1.3617 1.388 1.0925 1.399 1.0911 1.3267 1.0964 1.4009 1.3249 1.0964 1.3865 1.0911 1.0924 1.092 1.0938 1.375 1.0958 1.3505 1.4009 1.1052 1.0973 1.1044 1.342 1.3421 1.3637 1.0852 1.3761 1.0852 1.3768 1.0311 1.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 27 27 27 29 29 30 3 3 37 34 34 35 33 33 36 32 32 34 32 32 33 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 37 37 37 39 39 39 4 5 5 7 22 32 22 32 32 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 30 31 30 31 31 37 39 39 35 39 39 36 37 37 34 38 38 33 40 40 120.7693 120.6113 118.6044 116.5027 101.148 117.6961 98.5812 117.8705 98.6406 122.1441 118.6726 119.1781 122.1061 118.6668 119.2237 119.5665 119.6434 120.7179 119.5933 119.5833 120.7625 119.1729 118.5829 122.244 118.0676 121.6332 120.2977 123.8038 119.7764 116.4197 119.0044 123.8249 119.7413 116.4337 118.0859 120.2681 121.6454 119.1587 118.5899 122.2511 118.9813 96.1767 93.601 109.1943 116.3156 117.4082 117.8418 122.7022 119.9598 116.5745 116.1443 111.3247 107.4535 111.644 108.9411 108.5861 108.8267 126.2134 127.333 106.4029 130.4865 106.6104 122.9025 130.4615 106.548 122.9896 110.2205 116.9963 132.7807 110.2163 117.4873 132.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 2 2 4 4 7 7 22 22 32 32 6 6 22 22 32 32 6 6 6 7 7 7 32 32 32 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 26 25 25 25 3 3 39 39 3 3 37 37 35 35 39 39 34 34 35 35 33 33 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 32 32 32 32 32 32 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 28 28 28 37 37 37 37 39 39 39 39 34 34 34 34 39 39 39 39 37 37 37 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 37 39 37 39 37 39 3 18 3 18 16 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-179.7007 179.6826 0.0228 0.2468 -177.7494 179.9964 2.0002 -0.2853 179.1034 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 440 A 416 A 416 712 440 84 83 2014.6095666688 40 40 40 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 -0.0345634191 0.000000 1.222400 0.000000 2.977714 4.197504 0.000000 1.491540 2.363143 2.564642 0.000000 1.493344 2.362929 2.565168 2.566618 0.000000 2.544810 3.644677 1.552954 2.962594 1.414457 0.000000 2.543845 3.644945 1.551777 1.414641 2.962677 2.640153 0.000000 2.487470 2.792678 3.846902 3.834650 1.398006 2.426096 4.359167 0.000000 3.761672 4.179263 4.316444 4.967508 2.402603 2.765240 5.205069 1.387958 0.000000 4.220835 4.954621 3.739115 5.107193 2.727702 2.316171 4.954022 2.389738 1.398995 0.000000 3.789386 4.774451 2.521101 4.322287 2.412654 1.361285 3.883665 2.792884 2.404698 1.326707 0.000000 2.660381 2.453905 4.710003 4.141543 2.146939 3.410451 4.953275 1.092483 2.176681 3.401601 3.885032 0.000000 4.654223 4.870134 5.406199 5.952381 3.405817 3.855337 6.275266 2.169226 1.091120 2.165160 3.376840 2.543102 0.000000 5.316876 6.034723 4.583659 6.167273 3.823836 3.292905 5.909997 3.387981 2.163981 1.096416 2.063184 4.321593 2.493984 0.000000 4.219145 4.955785 3.736160 2.727870 5.106313 4.952235 2.314765 6.464058 7.445507 7.261744 6.175069 6.860359 8.491779 8.211448 0.000000 3.759471 4.179872 4.315039 2.402323 4.966944 5.204179 2.764708 6.205392 7.364371 7.445840 6.532704 6.381723 8.340458 8.476529 1.400928 0.000000 2.487139 2.794847 3.847258 1.399375 3.836170 4.360294 2.426867 4.969203 6.207408 6.466120 5.718931 5.048404 7.131001 7.537452 2.390346 1.386462 0.000000 3.788870 4.775722 2.519677 2.413739 4.322696 3.883595 1.361736 5.718206 6.533860 6.177067 5.010647 6.292060 7.611381 7.068530 1.324932 2.405100 2.793928 0.000000 2.660933 2.457281 4.710790 2.148205 4.143805 4.954950 3.411280 5.049280 6.384447 6.862692 6.293226 4.889584 7.202624 7.955415 3.402406 2.175362 1.092439 3.886040 0.000000 5.315157 6.035783 4.580930 3.823982 6.166435 5.908334 3.291867 7.535441 8.476285 8.211697 7.066723 7.953086 9.533963 9.120103 1.096367 2.165300 3.387973 2.061738 4.321693 0.000000 4.652583 4.871640 5.404755 3.405876 5.952271 6.274555 3.854755 7.129535 8.340900 8.492275 7.610308 7.200555 9.284757 9.534333 2.166584 1.091119 2.168000 3.376637 2.541894 2.494822 0.000000 3.976624 5.006826 2.174301 3.624775 3.663977 2.906018 2.853503 4.736847 5.127322 4.570256 3.531274 5.515727 6.123328 5.288885 4.482577 5.050621 4.681461 3.451179 5.469775 5.193982 6.042735 0.000000 3.362715 4.238328 2.535959 3.248850 3.201576 2.870850 2.923418 4.184805 4.753013 4.489348 3.665453 4.817007 5.701987 5.317749 4.587099 4.848984 4.258894 3.746011 4.881401 5.421578 5.803529 1.092040 0.000000 4.429282 5.461340 2.494546 3.705406 4.389068 3.641449 2.749376 5.593363 6.086551 5.518435 4.380738 6.327520 7.114444 6.244036 3.848170 4.605005 4.539033 2.895660 5.434541 4.397960 5.536031 1.093811 1.856890 0.000000 4.986067 6.014491 2.929822 4.848170 4.313513 3.335675 4.019364 5.144125 5.171748 4.365707 3.416697 6.033038 6.077419 4.829579 5.738758 6.391155 5.998391 4.607916 6.765562 6.383731 7.396919 1.374953 2.113152 2.119362 0.000000 5.127369 6.061992 3.463207 5.299904 4.236895 3.370662 4.666773 4.784668 4.608006 3.822231 3.158194 5.671296 5.397184 4.171294 6.581185 7.097299 6.523655 5.455529 7.177954 7.310938 8.116011 2.172426 2.496388 3.110714 1.095836 0.000000 6.074473 7.175130 3.563195 5.747052 5.392878 4.223899 4.678621 6.267491 6.175826 5.167103 4.128020 7.219295 7.075061 5.454817 6.153701 7.035793 6.852254 4.973475 7.725037 6.617146 8.023748 2.359908 3.323267 2.598350 1.350549 2.085428 0.000000 7.058159 8.143748 4.569525 6.906915 6.152308 4.928200 5.866266 6.813767 6.437349 5.282564 4.440950 7.815575 7.209201 5.284111 7.469287 8.352046 8.095714 6.241052 8.938638 7.933953 9.363351 3.600058 4.447608 3.985403 2.335371 2.474761 1.400928 0.000000 6.834072 7.920883 4.390352 6.833418 5.758401 4.491045 5.838292 6.293077 5.752866 4.497921 3.751410 7.337709 6.476477 4.366083 7.650018 8.482967 8.113910 6.363155 8.925362 8.195030 9.536345 3.880309 4.655250 4.427682 2.660379 2.543205 2.076088 1.105195 0.000000 7.906252 9.032283 5.229643 7.615228 7.052916 5.765153 6.458346 7.782042 7.406176 6.192825 5.292200 8.802363 8.189094 6.142183 7.853875 8.863152 8.749935 6.640532 9.655846 8.187540 9.845940 4.373320 5.316956 4.537878 3.241878 3.544997 2.022052 1.097265 1.792405 0.000000 7.502396 8.504834 5.292449 7.469300 6.582542 5.490979 6.553935 7.112451 6.687251 5.628615 4.972980 8.058943 7.363193 5.572762 8.182536 8.974073 8.646175 7.003408 9.420165 8.680973 9.968516 4.006902 4.683554 4.488822 2.658458 2.489809 2.079301 1.104361 1.794187 1.790447 0.000000 4.478442 5.700325 1.553878 3.932384 3.931454 2.658822 2.660256 5.074420 5.238545 4.313802 2.993059 6.033030 6.287527 4.883849 4.312813 5.239010 5.076024 2.994365 6.034684 4.883214 6.287669 2.856097 3.637663 2.913619 3.125760 3.791308 3.135006 3.967545 3.753464 4.360549 4.915063 0.000000 6.621728 7.835366 3.741386 5.863089 6.143048 4.851925 4.481601 7.246063 7.267723 6.173713 4.914760 8.223641 8.262062 6.489740 5.343832 6.568499 6.781809 4.192879 7.824523 5.488118 7.486955 4.542219 5.521410 4.242986 4.514995 5.286640 3.819146 4.340570 4.270210 4.156949 5.432526 2.229592 0.000000 6.608009 7.820072 3.736483 6.141936 5.838390 4.456115 4.857874 6.748714 6.528391 5.302635 4.155158 7.792762 7.444294 5.441449 6.193415 7.281719 7.251256 4.934788 8.225143 6.517468 8.277934 4.569914 5.512754 4.589172 4.236225 4.766778 3.565135 3.724194 3.354204 3.634174 4.817322 2.230186 1.363746 0.000000 7.540639 8.741310 4.714110 6.659983 7.161243 5.902681 5.264655 8.298088 8.347591 7.254681 5.999486 9.257468 9.342335 7.547189 5.742238 7.054651 7.445636 4.738512 8.514556 5.681583 7.884178 5.396097 6.398596 4.943028 5.386914 6.215480 4.556493 5.036978 5.081196 4.652199 6.111763 3.257693 1.085156 2.226890 0.000000 7.516333 8.713625 4.706422 7.152881 6.623074 5.230084 5.904505 7.396674 6.996303 5.684084 4.689263 8.466044 7.821095 5.615529 7.273416 8.357825 8.296590 6.018530 9.250558 7.576674 9.354891 5.443871 6.383840 5.536630 4.905522 5.292660 4.117371 3.907617 3.409291 3.655993 4.953745 3.258676 2.226700 1.085190 2.772524 0.000000 5.365822 6.565332 2.584443 5.079635 4.498038 3.101124 3.917591 5.383575 5.195132 4.016882 2.809313 6.432697 6.145159 4.296086 5.644359 6.553642 6.306084 4.331062 7.210699 6.181346 7.607854 3.613652 4.427418 3.874505 3.367796 3.787277 3.120364 3.464141 2.961414 3.784608 4.469098 1.341973 2.196585 1.376815 3.264243 2.168017 0.000000 5.190945 6.334126 2.749260 5.198236 4.090771 2.712133 4.235346 4.757009 4.368678 3.101007 2.019320 5.838845 5.256031 3.282202 6.220049 6.970137 6.522767 4.914611 7.327621 6.876813 8.050466 3.737409 4.391736 4.261496 3.336098 3.450829 3.333133 3.459869 2.710081 3.981006 4.326796 2.029845 3.215428 2.210699 4.269037 2.672424 1.031098 0.000000 5.393848 6.595412 2.597141 4.532180 5.098887 3.928520 3.133582 6.321987 6.563374 5.648029 4.331097 7.230058 7.617089 6.178706 4.052358 5.234130 5.422176 2.845038 6.471410 4.329213 6.184060 3.559083 4.445375 3.193505 3.897529 4.752351 3.562776 4.453420 4.447038 4.553927 5.468919 1.342086 1.376053 2.196865 2.166417 3.264365 2.149250 3.107863 0.000000 5.251043 6.398236 2.779278 4.157349 5.246523 4.269347 2.773384 6.568040 7.006232 6.245186 4.933620 7.378614 8.086447 6.893016 3.160833 4.436251 4.828028 2.082625 5.910682 3.329081 5.320714 3.656043 4.441982 3.053407 4.292772 5.234038 4.090482 5.163992 5.283733 5.281352 6.113372 2.033018 2.203439 3.211679 2.661685 4.264395 3.107828 4.000624 1.028489 0.000000 C17H16BN4O2(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 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7528,.8242,.1001;3.8741,1.2642,.308;-.018,-.2302,-.1796;2.4971,-.6453,.1027;1.6161,1.7471,-.1936;.296,1.2767,-.3853;1.2018,-1.1842,-.0788;1.8738,3.1174,-.2947;.8294,3.9822,-.5912;-.4435,3.435,-.7845;-.7128,2.1397,-.6865;2.8962,3.4699,-.1395;.9854,5.0584,-.6808;-1.286,4.0909,-1.034;2.0475,-3.3353,.0464;3.358,-2.8833,.2487;3.58,-1.5149,.2735;1.0058,-2.5314,-.1085;4.5752,-1.0884,.4187;1.843,-4.4118,.0098;4.1726,-3.5978,.377;-.6207,-.2526,1.9094;.2709,.2468,2.2943;-.6277,-1.3448,1.9672;-1.821,.4051,2.0406;-1.8899,1.4909,2.1715;-2.9782,-.2495,1.8036;-4.1226,.5477,1.6717;-4.0302,1.2457,.8198;-4.9721,-.1231,1.4919;-4.3186,1.1335,2.5871;-1.3262,-.7874,-.806;-2.9336,-2.169,-1.4979;-3.3751,-.8917,-1.6807;-3.4153,-3.1181,-1.7096;-4.3129,-.5214,-2.082;-2.3642,-.062,-1.2501;-2.2661,.9639,-1.2181;-1.6697,-2.0754,-.9618;-.9741,-2.787,-.7018; 0.3211710 0.2367732 0.1672266 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= 439 439 439 439 439 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1050.63172894417 -1050.63172894 1 0.7927 1.039927675781e+03 -6.471725705852e+03 2.366591297877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465946 LenY= 1572271905 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. 0.7927 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12068 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.55D-14 1.00D-09 XBig12= 4.13D+02 8.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.55D-14 1.00D-09 XBig12= 6.44D+01 1.55D+00. 120 vectors produced by pass 2 Test12= 5.55D-14 1.00D-09 XBig12= 1.76D+00 1.87D-01. 120 vectors produced by pass 3 Test12= 5.55D-14 1.00D-09 XBig12= 4.43D-02 4.37D-02. 120 vectors produced by pass 4 Test12= 5.55D-14 1.00D-09 XBig12= 7.04D-04 3.58D-03. 120 vectors produced by pass 5 Test12= 5.55D-14 1.00D-09 XBig12= 6.71D-06 2.30D-04. 120 vectors produced by pass 6 Test12= 5.55D-14 1.00D-09 XBig12= 6.15D-08 1.95D-05. 87 vectors produced by pass 7 Test12= 5.55D-14 1.00D-09 XBig12= 5.73D-10 1.53D-06. 27 vectors produced by pass 8 Test12= 5.55D-14 1.00D-09 XBig12= 5.26D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 5.55D-14 1.00D-09 XBig12= 4.66D-14 1.48D-08. 1 vectors produced by pass 10 Test12= 5.55D-14 1.00D-09 XBig12= 4.80D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 958 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.062 -6.068 289.861 -0.516 -2.377 152.959 345.047 -2.933 315.649 12.176 -3.460 177.754 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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00991 0.03535 0.06345 0.01087 0.00771 -0.01901 -0.02291 -0.00935 0.01082 -0.00954 0.01329 0.00042 -0.00086 0.00043 -0.01083 0.01293 -0.01118 0.01356 0.00051 0.00049 -0.00104 -0.05103 0.00495 0.00630 0.09388 -0.00692 0.03778 -0.00143 0.00100 -0.00020 0.00128 -0.02272 -0.00210 -0.00034 -0.00008 -0.00021 0.01259 -0.00076 0.01408 -0.00078 -11.13967 -21.42648 91.01007 12.21763 8.67035 -21.36673 -25.75812 -10.51353 12.16701 -10.72705 4.29440 1.85922 -3.83895 1.93896 -12.17801 14.53682 -12.56385 4.38189 2.29510 2.16930 -4.63427 -57.36780 22.14096 28.14660 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AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7577,.7967,.114;3.8822,1.225,.3288;-.0215,-.2305,-.1824;2.4887,-.6704,.1052;1.6304,1.732,-.1768;.3068,1.2749,-.3763;1.1892,-1.1962,-.0845;1.9008,3.1006,-.2672;.8653,3.9769,-.5609;-.4119,3.4427,-.7624;-.6932,2.1491,-.6745;2.9258,3.4426,-.1061;1.0314,5.0522,-.6422;-1.2475,4.108,-1.0099;2.015,-3.3557,.028;3.3288,-2.9171,.2379;3.5632,-1.551,.2733;.9811,-2.5414,-.1246;4.5616,-1.1346,.4248;1.8009,-4.43,-.017;4.1365,-3.6399,.3638;-.6315,-.2624,1.9043;.2633,.2262,2.2958;-.6486,-1.3549,1.9542;-1.8262,.4052,2.0363;-1.8858,1.4906,2.1747;-2.9885,-.2372,1.7907;-4.1252,.5713,1.6608;-4.0236,1.2746,.8143;-4.9801,-.0905,1.4734;-4.319,1.1523,2.5797;-1.3327,-.7713,-.8172;-2.9501,-2.1333,-1.5243;-3.3794,-.8508,-1.6994;-3.4397,-3.0764,-1.7444;-4.3124,-.4691,-2.1011;-2.3626,-.0334,-1.2594;-2.2552,.9914,-1.2197;-1.6873,-2.055,-.9834;-.999,-2.7747,-.7262; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H16BN4O2)] 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 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7577,.7967,.114;3.8822,1.225,.3288;-.0215,-.2305,-.1824;2.4887,-.6704,.1052;1.6304,1.732,-.1768;.3068,1.2749,-.3763;1.1892,-1.1962,-.0845;1.9008,3.1006,-.2672;.8653,3.9769,-.5609;-.4119,3.4427,-.7624;-.6932,2.1491,-.6745;2.9258,3.4426,-.1061;1.0314,5.0522,-.6422;-1.2475,4.108,-1.0099;2.015,-3.3557,.028;3.3288,-2.9171,.2379;3.5632,-1.551,.2733;.9811,-2.5414,-.1246;4.5617,-1.1346,.4248;1.8009,-4.43,-.017;4.1365,-3.6399,.3638;-.6315,-.2624,1.9043;.2633,.2262,2.2958;-.6486,-1.3549,1.9542;-1.8262,.4052,2.0363;-1.8858,1.4906,2.1747;-2.9885,-.2372,1.7907;-4.1252,.5713,1.6608;-4.0236,1.2746,.8143;-4.9801,-.0905,1.4734;-4.319,1.1523,2.5797;-1.3327,-.7713,-.8172;-2.9501,-2.1333,-1.5243;-3.3794,-.8508,-1.6994;-3.4397,-3.0764,-1.7444;-4.3124,-.4691,-2.1011;-2.3626,-.0334,-1.2594;-2.2552,.9914,-1.2197;-1.6873,-2.055,-.9834;-.999,-2.7747,-.7262; chk=18_TS_OMe_neutro.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_TS_OMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 968 A 968 1496 1104 84 83 2014.6095666688 40 40 40 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 -0.0345634191 0.000000 1.222400 0.000000 2.977714 4.197504 0.000000 1.491540 2.363143 2.564642 0.000000 1.493344 2.362929 2.565168 2.566618 0.000000 2.544810 3.644677 1.552954 2.962594 1.414457 0.000000 2.543845 3.644945 1.551777 1.414641 2.962677 2.640153 0.000000 2.487470 2.792678 3.846902 3.834650 1.398006 2.426096 4.359167 0.000000 3.761672 4.179263 4.316444 4.967508 2.402603 2.765240 5.205069 1.387958 0.000000 4.220835 4.954621 3.739115 5.107193 2.727702 2.316171 4.954022 2.389738 1.398995 0.000000 3.789386 4.774451 2.521101 4.322287 2.412654 1.361285 3.883665 2.792884 2.404698 1.326707 0.000000 2.660381 2.453905 4.710003 4.141543 2.146939 3.410451 4.953275 1.092483 2.176681 3.401601 3.885032 0.000000 4.654223 4.870134 5.406199 5.952381 3.405817 3.855337 6.275266 2.169226 1.091120 2.165160 3.376840 2.543102 0.000000 5.316876 6.034723 4.583659 6.167273 3.823836 3.292905 5.909997 3.387981 2.163981 1.096416 2.063184 4.321593 2.493984 0.000000 4.219145 4.955785 3.736160 2.727870 5.106313 4.952235 2.314765 6.464058 7.445507 7.261744 6.175069 6.860359 8.491779 8.211448 0.000000 3.759471 4.179872 4.315039 2.402323 4.966944 5.204179 2.764708 6.205392 7.364371 7.445840 6.532704 6.381723 8.340458 8.476529 1.400928 0.000000 2.487139 2.794847 3.847258 1.399375 3.836170 4.360294 2.426867 4.969203 6.207408 6.466120 5.718931 5.048404 7.131001 7.537452 2.390346 1.386462 0.000000 3.788870 4.775722 2.519677 2.413739 4.322696 3.883595 1.361736 5.718206 6.533860 6.177067 5.010647 6.292060 7.611381 7.068530 1.324932 2.405100 2.793928 0.000000 2.660933 2.457281 4.710790 2.148205 4.143805 4.954950 3.411280 5.049280 6.384447 6.862692 6.293226 4.889584 7.202624 7.955415 3.402406 2.175362 1.092439 3.886040 0.000000 5.315157 6.035783 4.580930 3.823982 6.166435 5.908334 3.291867 7.535441 8.476285 8.211697 7.066723 7.953086 9.533963 9.120103 1.096367 2.165300 3.387973 2.061738 4.321693 0.000000 4.652583 4.871640 5.404755 3.405876 5.952271 6.274555 3.854755 7.129535 8.340900 8.492275 7.610308 7.200555 9.284757 9.534333 2.166584 1.091119 2.168000 3.376637 2.541894 2.494822 0.000000 3.976624 5.006826 2.174301 3.624775 3.663977 2.906018 2.853503 4.736847 5.127322 4.570256 3.531274 5.515727 6.123328 5.288885 4.482577 5.050621 4.681461 3.451179 5.469775 5.193982 6.042735 0.000000 3.362715 4.238328 2.535959 3.248850 3.201576 2.870850 2.923418 4.184805 4.753013 4.489348 3.665453 4.817007 5.701987 5.317749 4.587099 4.848984 4.258894 3.746011 4.881401 5.421578 5.803529 1.092040 0.000000 4.429282 5.461340 2.494546 3.705406 4.389068 3.641449 2.749376 5.593363 6.086551 5.518435 4.380738 6.327520 7.114444 6.244036 3.848170 4.605005 4.539033 2.895660 5.434541 4.397960 5.536031 1.093811 1.856890 0.000000 4.986067 6.014491 2.929822 4.848170 4.313513 3.335675 4.019364 5.144125 5.171748 4.365707 3.416697 6.033038 6.077419 4.829579 5.738758 6.391155 5.998391 4.607916 6.765562 6.383731 7.396919 1.374953 2.113152 2.119362 0.000000 5.127369 6.061992 3.463207 5.299904 4.236895 3.370662 4.666773 4.784668 4.608006 3.822231 3.158194 5.671296 5.397184 4.171294 6.581185 7.097299 6.523655 5.455529 7.177954 7.310938 8.116011 2.172426 2.496388 3.110714 1.095836 0.000000 6.074473 7.175130 3.563195 5.747052 5.392878 4.223899 4.678621 6.267491 6.175826 5.167103 4.128020 7.219295 7.075061 5.454817 6.153701 7.035793 6.852254 4.973475 7.725037 6.617146 8.023748 2.359908 3.323267 2.598350 1.350549 2.085428 0.000000 7.058159 8.143748 4.569525 6.906915 6.152308 4.928200 5.866266 6.813767 6.437349 5.282564 4.440950 7.815575 7.209201 5.284111 7.469287 8.352046 8.095714 6.241052 8.938638 7.933953 9.363351 3.600058 4.447608 3.985403 2.335371 2.474761 1.400928 0.000000 6.834072 7.920883 4.390352 6.833418 5.758401 4.491045 5.838292 6.293077 5.752866 4.497921 3.751410 7.337709 6.476477 4.366083 7.650018 8.482967 8.113910 6.363155 8.925362 8.195030 9.536345 3.880309 4.655250 4.427682 2.660379 2.543205 2.076088 1.105195 0.000000 7.906252 9.032283 5.229643 7.615228 7.052916 5.765153 6.458346 7.782042 7.406176 6.192825 5.292200 8.802363 8.189094 6.142183 7.853875 8.863152 8.749935 6.640532 9.655846 8.187540 9.845940 4.373320 5.316956 4.537878 3.241878 3.544997 2.022052 1.097265 1.792405 0.000000 7.502396 8.504834 5.292449 7.469300 6.582542 5.490979 6.553935 7.112451 6.687251 5.628615 4.972980 8.058943 7.363193 5.572762 8.182536 8.974073 8.646175 7.003408 9.420165 8.680973 9.968516 4.006902 4.683554 4.488822 2.658458 2.489809 2.079301 1.104361 1.794187 1.790447 0.000000 4.478442 5.700325 1.553878 3.932384 3.931454 2.658822 2.660256 5.074420 5.238545 4.313802 2.993059 6.033030 6.287527 4.883849 4.312813 5.239010 5.076024 2.994365 6.034684 4.883214 6.287669 2.856097 3.637663 2.913619 3.125760 3.791308 3.135006 3.967545 3.753464 4.360549 4.915063 0.000000 6.621728 7.835366 3.741386 5.863089 6.143048 4.851925 4.481601 7.246063 7.267723 6.173713 4.914760 8.223641 8.262062 6.489740 5.343832 6.568499 6.781809 4.192879 7.824523 5.488118 7.486955 4.542219 5.521410 4.242986 4.514995 5.286640 3.819146 4.340570 4.270210 4.156949 5.432526 2.229592 0.000000 6.608009 7.820072 3.736483 6.141936 5.838390 4.456115 4.857874 6.748714 6.528391 5.302635 4.155158 7.792762 7.444294 5.441449 6.193415 7.281719 7.251256 4.934788 8.225143 6.517468 8.277934 4.569914 5.512754 4.589172 4.236225 4.766778 3.565135 3.724194 3.354204 3.634174 4.817322 2.230186 1.363746 0.000000 7.540639 8.741310 4.714110 6.659983 7.161243 5.902681 5.264655 8.298088 8.347591 7.254681 5.999486 9.257468 9.342335 7.547189 5.742238 7.054651 7.445636 4.738512 8.514556 5.681583 7.884178 5.396097 6.398596 4.943028 5.386914 6.215480 4.556493 5.036978 5.081196 4.652199 6.111763 3.257693 1.085156 2.226890 0.000000 7.516333 8.713625 4.706422 7.152881 6.623074 5.230084 5.904505 7.396674 6.996303 5.684084 4.689263 8.466044 7.821095 5.615529 7.273416 8.357825 8.296590 6.018530 9.250558 7.576674 9.354891 5.443871 6.383840 5.536630 4.905522 5.292660 4.117371 3.907617 3.409291 3.655993 4.953745 3.258676 2.226700 1.085190 2.772524 0.000000 5.365822 6.565332 2.584443 5.079635 4.498038 3.101124 3.917591 5.383575 5.195132 4.016882 2.809313 6.432697 6.145159 4.296086 5.644359 6.553642 6.306084 4.331062 7.210699 6.181346 7.607854 3.613652 4.427418 3.874505 3.367796 3.787277 3.120364 3.464141 2.961414 3.784608 4.469098 1.341973 2.196585 1.376815 3.264243 2.168017 0.000000 5.190945 6.334126 2.749260 5.198236 4.090771 2.712133 4.235346 4.757009 4.368678 3.101007 2.019320 5.838845 5.256031 3.282202 6.220049 6.970137 6.522767 4.914611 7.327621 6.876813 8.050466 3.737409 4.391736 4.261496 3.336098 3.450829 3.333133 3.459869 2.710081 3.981006 4.326796 2.029845 3.215428 2.210699 4.269037 2.672424 1.031098 0.000000 5.393848 6.595412 2.597141 4.532180 5.098887 3.928520 3.133582 6.321987 6.563374 5.648029 4.331097 7.230058 7.617089 6.178706 4.052358 5.234130 5.422176 2.845038 6.471410 4.329213 6.184060 3.559083 4.445375 3.193505 3.897529 4.752351 3.562776 4.453420 4.447038 4.553927 5.468919 1.342086 1.376053 2.196865 2.166417 3.264365 2.149250 3.107863 0.000000 5.251043 6.398236 2.779278 4.157349 5.246523 4.269347 2.773384 6.568040 7.006232 6.245186 4.933620 7.378614 8.086447 6.893016 3.160833 4.436251 4.828028 2.082625 5.910682 3.329081 5.320714 3.656043 4.441982 3.053407 4.292772 5.234038 4.090482 5.163992 5.283733 5.281352 6.113372 2.033018 2.203439 3.211679 2.661685 4.264395 3.107828 4.000624 1.028489 0.000000 C17H16BN4O2(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 0 303.0185 AuxInfo=1/0/N:9,16,8,17,10,15,33,34,5,4,1,6,7,32,3,11,18,39,37,2;22,28,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3/rA:40nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s28;s28;s28;s3;;s33;s33;s34;s32s34;s37;s32s33;s39;/rC:2.7528,.8242,.1001;3.8741,1.2642,.308;-.018,-.2302,-.1796;2.4971,-.6453,.1027;1.6161,1.7471,-.1936;.296,1.2767,-.3853;1.2018,-1.1842,-.0788;1.8738,3.1174,-.2947;.8294,3.9822,-.5912;-.4435,3.435,-.7845;-.7128,2.1397,-.6865;2.8962,3.4699,-.1395;.9854,5.0584,-.6808;-1.286,4.0909,-1.034;2.0475,-3.3353,.0464;3.358,-2.8833,.2487;3.58,-1.5149,.2735;1.0058,-2.5314,-.1085;4.5752,-1.0884,.4187;1.843,-4.4118,.0098;4.1726,-3.5978,.377;-.6207,-.2526,1.9094;.2709,.2468,2.2943;-.6277,-1.3448,1.9672;-1.821,.4051,2.0406;-1.8899,1.4909,2.1715;-2.9782,-.2495,1.8036;-4.1226,.5477,1.6717;-4.0302,1.2457,.8198;-4.9721,-.1231,1.4919;-4.3186,1.1335,2.5871;-1.3262,-.7874,-.806;-2.9336,-2.169,-1.4979;-3.3751,-.8917,-1.6807;-3.4153,-3.1181,-1.7096;-4.3129,-.5214,-2.082;-2.3642,-.062,-1.2501;-2.2661,.9639,-1.2181;-1.6697,-2.0754,-.9618;-.9741,-2.787,-.7018; 0.3211710 0.2367732 0.1672266 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= 1095 1094 1094 1095 1095 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1051.22676106370 -1051.49078304292 -0.264021979220 -1051.76325645065 -0.272473407731 -1051.76356488456 -0.000308433908 -1051.76362159243 -0.000056707864 -1051.76364149611 -0.000019903681 -1051.76364273271 -0.000001236604 -1051.76364315479 -0.000000422078 -1051.76364328317 -0.000000128376 -1051.76364335123 -0.000000068069 -1051.76364339405 -0.000000042818 -1051.76364340804 -0.000000013991 -1051.76364341168 -0.000000003638 -1051.76364341242 -0.000000000739 -1051.76364341274 -0.000000000320 -1051.76364341295 -0.000000000208 -1051.76364341294 0.000000000006 -1051.76364341301 -0.000000000066 -1051.76364341 18 0.7914 1.046368709038e+03 -6.480234315216e+03 2.367526959516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570402842 LenY= 1569182922 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. 0.7914 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 C O B C C C C C C C N H H H C C C N H H H C H H C H O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00693 0.01166 0.03329 0.00295 0.00158 -0.01570 -0.01713 -0.00458 0.00401 -0.00464 0.00621 0.00039 -0.00082 0.00042 -0.00531 0.00477 -0.00551 0.00488 0.00049 0.00048 -0.00100 -0.02408 0.00515 0.00652 0.03280 -0.00699 0.01829 -0.00079 0.00093 -0.00019 0.00116 -0.01848 -0.00178 -0.00110 -0.00009 -0.00021 0.00506 -0.00076 0.00595 -0.00077 -7.79153 -7.06863 47.75354 3.31110 1.77713 -17.64499 -19.26230 -5.14847 4.50876 -5.21387 2.00808 1.73074 -3.65951 1.87166 -5.97393 5.35871 -6.19498 1.57726 2.17465 2.12985 -4.47767 -27.07465 23.02364 29.12873 36.87416 -31.22781 -11.09010 -0.88821 4.13727 -0.83143 5.18927 -20.77572 -1.99749 -1.24075 -0.41295 -0.94134 1.63457 -3.41592 1.92383 -3.45300 -2.78021 -2.52226 17.03965 1.18148 0.63412 -6.29617 -6.87327 -1.83710 1.60884 -1.86044 0.71653 0.61757 -1.30580 0.66786 -2.13165 1.91212 -2.21052 0.56280 0.77597 0.75998 -1.59774 -9.66091 8.21541 10.39385 13.15762 -11.14286 -3.95722 -0.31693 1.47628 -0.29667 1.85166 -7.41329 -0.71275 -0.44273 -0.14735 -0.33589 0.58326 -1.21889 0.68647 -1.23212 -2.59897 -2.35784 15.92887 1.10446 0.59279 -5.88574 -6.42521 -1.71734 1.50396 -1.73916 0.66982 0.57731 -1.22068 0.62432 -1.99269 1.78747 -2.06642 0.52612 0.72538 0.71044 -1.49359 -9.03113 7.67986 9.71630 12.29990 -10.41648 -3.69926 -0.29627 1.38005 -0.27733 1.73095 -6.93004 -0.66629 -0.41387 -0.13775 -0.31400 0.54523 -1.13943 0.64172 -1.15180 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 0.003419 -0.163159 -0.064908 -0.035444 -0.027555 -0.011837 -0.009704 0.013425 -0.027743 0.014358 -0.044032 -0.001396 -0.004176 -0.001111 0.021173 -0.033743 0.017245 -0.050639 -0.000394 0.001971 0.000421 0.093879 0.002326 0.009304 -0.282518 -0.035642 -0.189717 0.008525 0.003982 0.005574 0.005022 -0.008370 -0.001160 -0.002149 -0.000232 0.001301 -0.025557 -0.003243 -0.034026 0.000290 -0.006810 -0.186724 -0.087507 -0.038864 -0.028231 -0.016017 -0.001854 0.017640 -0.027246 0.019746 -0.037132 0.003345 0.004502 0.002390 0.019316 -0.037161 0.021535 -0.050143 0.002528 -0.000410 -0.000399 0.088321 -0.001552 -0.009272 -0.250615 0.031957 -0.194409 -0.003418 -0.001783 -0.003396 -0.002108 -0.008441 -0.001744 -0.007352 0.000747 -0.001675 -0.056756 0.002410 -0.054905 0.002300 0.003391 0.349882 0.152415 0.074308 0.055786 0.027855 0.011558 -0.031065 0.054989 -0.034104 0.081165 -0.001949 -0.000326 -0.001279 -0.040489 0.070903 -0.038780 0.100781 -0.002134 -0.001561 -0.000022 -0.182200 -0.000774 -0.000031 0.533132 0.003685 0.384127 -0.005107 -0.002199 -0.002178 -0.002914 0.016811 0.002904 0.009500 -0.000514 0.000373 0.082313 0.000834 0.088931 -0.002590 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 0.003968 -0.006685 -0.001236 -0.001285 0.000384 -0.003223 0.002887 0.000288 -0.001149 0.003241 -0.000998 -0.000650 0.001150 0.001518 -0.002564 -0.002315 -0.001998 -0.002924 -0.002632 -0.001834 -0.005358 -0.016920 -0.010756 -0.005800 0.011385 -0.003207 -0.004134 -0.003721 -0.003504 0.000281 -0.003428 -0.001004 0.001274 0.000789 0.001283 -0.000391 0.000944 -0.000056 0.002481 -0.003316 -0.000346 -0.118523 -0.072412 -0.010920 -0.012431 -0.005446 0.014153 0.008416 -0.020202 0.009454 -0.009428 -0.000023 -0.001147 -0.000188 0.008662 -0.017656 0.008313 -0.019305 0.000175 0.000436 0.000051 0.048665 -0.003069 -0.000472 -0.062563 -0.004135 -0.071719 -0.001111 0.002542 0.000760 -0.002045 -0.006526 0.000270 -0.005136 0.000599 0.001622 -0.058592 0.000079 -0.055475 0.000313 0.003149 0.027449 0.007238 0.003728 0.010056 0.008418 -0.009093 -0.005879 0.008278 -0.007690 0.017020 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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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1051.7636434 S2=0.791356 S2-1=0. S2A=0.750835 RMSD=5.134e-09 Dipole=-2.6017826,-0.4672075,-0.6281724 Quadrupole=0.4226004,7.5623452,-7.9849457,-5.4740972,3.7137348,2.0625892 PG=C01 [X(C17H16B1N4O2)] 0 2.757672997 0.7966573484 0.1139628422 0 3.8822329998 1.2249780804 0.3288291609 0 -0.0215211504 -0.2304872765 -0.1824079944 0 2.4886879171 -0.6704014077 0.1051893165 0 1.6304002711 1.7319635476 -0.1767870723 0 0.3067623928 1.2749391117 -0.3762831488 0 1.1891760897 -1.1962212169 -0.0845265089 0 1.9008321384 3.1005826484 -0.2671637387 0 0.8653401156 3.9768734799 -0.5609295473 0 -0.4118650021 3.4426913649 -0.7623813592 0 -0.6931963148 2.1491345437 -0.6745490681 0 2.9258248094 3.4425843963 -0.1060913567 0 1.0313584298 5.052220972 -0.6422195173 0 -1.2474871894 4.1079651484 -1.0099169475 0 2.015024859 -3.3557236251 0.0279871246 0 3.3288482316 -2.9171022094 0.2379333032 0 3.5631520166 -1.5510390951 0.2732840315 0 0.9810981683 -2.5413702643 -0.1245582682 0 4.5616499582 -1.1345572867 0.4248357382 0 1.8009222908 -4.4300412102 -0.0169788499 0 4.1364844984 -3.6398969053 0.3637565182 0 -0.6315050038 -0.2623911156 1.9043328511 0 0.263272697 0.2261648104 2.2957872384 0 -0.648596797 -1.3549307963 1.954215774 0 -1.8262316223 0.4052193973 2.0363200098 0 -1.8857682787 1.4906485372 2.1747244877 0 -2.9885399323 -0.237189159 1.790690208 0 -4.125217937 0.5713186258 1.6607799859 0 -4.0236051198 1.2745559405 0.8142648425 0 -4.9801429802 -0.090478507 1.4733795791 0 -4.3190061236 1.1523255102 2.5797409885 0 -1.3326583202 -0.7713357332 -0.8171834425 0 -2.9501100528 -2.1332849084 -1.5243087463 0 -3.3793772412 -0.8507627206 -1.6994329295 0 -3.4396789404 -3.076381655 -1.7444318756 0 -4.3124406176 -0.4690949449 -2.1011286761 0 -2.3625675944 -0.0333743702 -1.2594392058 0 -2.2552327567 0.991352908 -1.2197445475 0 -1.6872539346 -2.0550141596 -0.9833937814 0 -0.9990249712 -2.7747268041 -0.7262084183