Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 29-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 50 51 287 (5D, 7F) def2SVP 96 96 C1[X(C10H21BNO)] C1[X(C10H21BNO)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 160.9241 0 2 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6837,2.3098,.1084;.3387,1.2658,-.9756;.7038,-1.2499,-1.0637;1.3717,-2.2208,-.0658;1.22,.0993,-.721;2.562,.316,-1.3031;1.2434,.0458,.8819;1.3651,3.0735,-.3003;-.2376,2.8426,.3871;-.6933,.9104,-.8755;.4784,1.6395,-2.0038;-.3852,-1.2194,-.9305;.9179,-1.4925,-2.1183;.6783,-3.0494,.143;2.2604,-2.6832,-.5251;2.969,1.266,-.935;3.2319,-.495,-.9914;2.5087,.3438,-2.4038;-1.481,-.4567,1.612;-2.4018,.1274,.8329;-1.1202,-1.4627,1.3984;-1.1821,.0111,2.549;-2.8392,1.1102,1.0552;1.7522,-1.4236,1.2186;1.2659,-1.8527,2.1117;2.8413,-1.5196,1.408;1.3212,1.5714,1.3229;.766,1.7844,2.2516;2.3457,1.961,1.4999;-2.7363,-.3996,-.3847;-4.0114,-.0656,-.8557;-4.117,-.4916,-1.862;-4.8067,-.4771,-.2087;-4.148,1.0305,-.921; /usr/local/CompChem/Gaussian/g16/g16 Output=91_TS_OMe.log chk=91_TS_OMe.chk Mem=24000MB 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 12 1 1 12 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 12 12 19 19 19 20 20 21 24 24 27 27 30 31 31 31 2 8 9 27 5 10 11 4 5 12 13 14 15 24 6 7 16 17 18 24 27 20 30 21 30 20 21 22 23 30 25 25 26 28 29 31 32 33 34 1.5441 1.1021 1.1001 1.5577 1.484 1.096 1.1029 1.5442 1.4847 1.0976 1.1031 1.1004 1.102 1.5588 1.4788 1.604 1.0971 1.097 1.1023 1.591 1.5899 2.5398 2.4761 2.4542 2.5491 1.3401 1.0899 1.0891 1.0985 1.3683 2.5208 1.1038 1.1096 1.1027 1.1103 1.3997 1.0978 1.1047 1.1065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 24 2 3 3 21 20 20 21 10 10 19 19 23 12 12 19 4 4 4 7 7 25 21 1 1 1 7 7 28 10 10 12 12 20 30 30 30 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 31 31 31 31 31 31 8 9 27 9 27 27 5 10 11 10 11 11 5 12 13 12 13 13 14 15 24 15 24 24 3 6 7 6 7 7 16 17 18 17 18 18 24 27 27 20 21 30 30 21 22 22 19 23 23 30 30 19 25 25 7 25 26 25 26 26 24 7 28 29 28 29 29 12 31 20 31 31 32 33 34 33 34 34 110.2631 108.554 108.558 106.0303 111.3825 112.0087 106.1617 111.4376 113.3958 106.7793 110.5493 108.3192 105.7751 111.6047 113.31 106.9551 110.6713 108.3406 108.8737 110.073 108.45 105.7376 112.4959 111.171 117.9238 110.872 101.9088 110.9627 101.8566 112.64 109.3571 109.5109 110.6582 108.5585 109.3349 109.3875 104.296 104.2347 144.2799 142.6302 114.1756 161.8234 63.4151 121.0535 120.1016 118.3067 93.6272 97.3627 123.0871 121.1629 115.2949 101.1644 90.0227 113.6259 102.7067 111.119 109.6283 112.921 115.4581 105.1112 97.3463 102.6275 111.0414 109.6086 113.2226 115.2139 105.2157 50.7053 123.9626 95.0996 147.6606 115.4853 107.6671 111.7051 111.6341 108.8449 108.569 108.3414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 2 2 10 10 30 30 3 3 -1 -2 166.8568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9672 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 8 8 8 9 9 9 27 27 27 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 5 11 1 1 5 5 11 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 5 27 27 27 5 5 5 24 24 24 2 2 3 3 30 30 3 3 3 21 21 21 21 21 21 22 22 22 20 20 22 22 19 19 23 23 12 19 4 7 26 10 10 10 12 12 12 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 24 24 24 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 10 10 10 30 30 30 30 30 30 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 24 24 27 27 27 27 27 27 20 20 21 21 21 21 30 30 30 30 30 30 20 20 20 20 20 20 21 21 21 21 30 30 30 30 25 25 25 25 25 31 31 31 31 31 31 31 31 31 5 10 11 5 10 11 5 10 11 7 28 29 7 28 29 7 28 29 3 6 7 3 6 7 3 6 7 20 20 20 12 31 12 31 12 31 14 15 24 14 15 24 14 15 24 2 6 7 2 6 7 2 6 7 21 30 21 30 21 30 7 25 26 7 25 26 7 25 26 16 17 18 16 17 18 16 17 18 24 27 24 27 24 27 4 25 26 4 25 26 1 28 29 1 28 29 19 23 19 25 19 25 10 20 31 10 20 31 10 23 30 10 23 30 12 25 12 25 12 31 12 31 24 24 21 21 21 32 33 34 32 33 34 32 33 34 99.2425 -144.8642 -22.33 -145.0094 -29.1161 93.4181 -23.027 92.8663 -144.5995 -2.7523 -124.0263 120.1526 -124.3386 114.3874 -1.4338 117.098 -4.176 -119.9972 148.5333 -82.0148 38.0811 29.532 158.9839 -80.9202 -88.0894 41.3624 161.4584 -44.3588 71.1551 -169.7651 -130.0887 92.6534 -19.2568 -156.5147 97.2078 -40.0501 147.9271 -96.5987 25.2215 31.9628 147.437 -90.7428 -90.6636 24.8106 146.6308 -149.7651 80.8252 -39.2835 -30.6788 -160.0885 79.8028 87.1368 -42.2729 -162.3816 34.7578 112.9112 -80.4833 -2.33 160.185 -121.6617 0.5335 121.5361 -122.7132 -119.9482 1.0544 116.8052 121.6789 -117.3185 -1.5678 53.7818 172.6224 -66.7155 -173.1561 -54.3155 66.3466 -59.6913 59.1493 179.8114 161.8915 -39.8281 39.6624 -162.0572 -79.2612 79.0192 -23.903 -143.6625 95.3542 -165.9948 74.2458 -46.7376 25.3645 145.1336 -93.6884 167.4684 -72.7625 48.4155 -33.8911 90.1474 109.4938 -4.6214 -50.5442 -164.6594 20.3801 -47.889 113.6444 107.1628 38.8937 -159.5729 -83.1086 175.6721 -12.4357 105.4474 4.2282 176.1204 54.4216 149.3996 -133.9848 -39.0068 -35.3234 155.4955 137.1668 -32.0143 18.8914 -83.3196 -62.2264 52.5663 179.2644 85.1678 -155.3832 -33.9012 16.4874 135.9364 -102.5815 176.0303 -64.5207 56.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 300 A 287 A 472 300 864.2096550450 34 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 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00438 0.00024 0.00038 0.00053 0.00091 0.00094 0.00199 0.00231 0.00260 0.00330 0.00353 0.00488 0.00637 0.00852 0.00993 0.01064 0.01499 0.01563 0.01612 0.02170 0.02225 0.02354 0.02722 0.02933 0.03213 0.03376 0.03531 0.03781 0.03853 0.03957 0.04063 0.04168 0.04297 0.04386 0.04747 0.04775 0.04928 0.04969 0.05002 0.05304 0.05429 0.06018 0.06378 0.06552 0.06678 0.07082 0.07832 0.08005 0.08597 0.08987 0.09253 0.09930 0.10805 0.11145 0.13090 0.13580 0.13835 0.15938 0.16679 0.17531 0.18033 0.18435 0.18637 0.19361 0.20342 0.21190 0.23280 0.24451 0.25521 0.26441 0.27997 0.29467 0.30622 0.31187 0.31496 0.31831 0.32603 0.32916 0.33045 0.33228 0.33390 0.33449 0.33484 0.33566 0.33636 0.34090 0.34188 0.34224 0.34690 0.35042 0.35326 0.35454 0.36495 0.37388 0.41632 0.51569 1.908169220e-08 0.00000000e+00 Linear search 1 2 0.00030046 0.00000008 0.00000009 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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2.05825 2.07590 2.58698 4.75936 2.08564 2.09673 2.08372 2.09800 2.64483 2.07468 2.08766 2.09116 1.92495 1.89415 1.89503 1.85088 1.94441 1.95384 1.85295 1.94502 1.97914 1.86398 1.92903 1.89047 1.84600 1.94801 1.97769 1.86669 1.93146 1.89096 1.90006 1.92138 1.89297 1.84555 1.96287 1.94052 2.05904 1.93469 1.77924 1.93644 1.77802 1.96477 1.90878 1.91166 1.93086 1.89482 1.90816 1.90918 1.81920 1.81787 2.51615 2.47709 1.98758 2.81562 1.10827 2.11160 2.09547 2.06431 1.63501 1.69884 2.14900 2.11324 2.01230 1.76181 1.57671 1.97009 1.79253 1.93951 1.91389 1.97077 2.01423 1.83493 1.69327 1.79101 1.93812 1.91360 1.97646 2.00972 1.83670 0.88855 2.16966 1.65959 2.58210 2.01489 1.87937 1.94960 1.94840 1.89985 1.89481 1.89063 2.91457 3.01008 1.74019 -2.51980 -0.38120 -2.52246 -0.49926 1.63934 -0.39487 1.62833 -2.51625 -0.05627 -2.17325 2.08767 -2.17945 1.98675 -0.03551 2.03448 -0.08251 -2.10477 2.59112 -1.43260 0.66226 0.51387 2.77334 -1.41499 -1.53891 0.72055 2.81542 -0.77206 1.24437 -2.96082 -2.27334 1.61058 -0.34023 -2.73950 1.69443 -0.70484 2.57734 -1.69029 0.43640 0.55341 2.56897 -1.58753 -1.58705 0.42850 2.55519 -2.61455 1.40998 -0.68501 -0.53602 -2.79467 1.39353 1.52025 -0.73840 -2.83339 0.60699 1.96198 -1.40425 -0.04927 2.79633 -2.13188 0.01437 2.12621 -2.13589 -2.08801 0.02383 2.04492 2.12929 -2.04205 -0.02096 0.93769 3.01228 -1.16505 -3.02244 -0.94786 1.15801 -1.04258 1.03200 3.13786 2.82936 -0.69790 0.69476 -2.83250 -1.38021 1.37572 -0.42160 -2.51188 1.65997 -2.89059 1.30232 -0.80902 0.44916 2.53969 -1.62869 2.91842 -1.27424 0.84056 -0.60054 1.56518 1.89835 -0.08082 -0.88618 -2.86535 0.36792 -0.83001 2.00992 1.87626 0.67832 -2.76493 -1.45760 3.05878 -0.23040 1.85135 0.08455 3.07855 0.95973 2.61878 -2.34631 -0.68726 -0.60924 2.70788 2.39572 -0.57034 0.32973 -1.45117 -1.08537 0.91812 3.12853 1.48168 -2.71642 -0.59653 0.26687 2.35196 -1.81134 3.07457 -1.12353 0.99636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001363 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.699108e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 12 12 19 19 19 20 20 21 24 24 27 27 30 31 31 31 2 8 9 27 5 10 11 4 5 12 13 14 15 24 6 7 16 17 18 24 27 20 30 21 30 20 21 22 23 30 25 25 26 28 29 31 32 33 34 1.5444 1.1021 1.1001 1.5577 1.484 1.096 1.1028 1.5444 1.4847 1.0976 1.103 1.1004 1.102 1.5589 1.4788 1.6041 1.0971 1.097 1.1023 1.591 1.5898 2.5331 2.4627 2.4506 2.5467 1.3412 1.0899 1.0892 1.0985 1.369 2.5185 1.1037 1.1095 1.1027 1.1102 1.3996 1.0979 1.1047 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 24 2 3 3 21 20 20 21 10 10 19 19 23 12 12 19 4 4 4 7 7 25 21 1 1 1 7 7 28 10 10 12 12 20 30 30 30 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 31 31 31 31 31 31 8 9 27 9 27 27 5 10 11 10 11 11 5 12 13 12 13 13 14 15 24 15 24 24 3 6 7 6 7 7 16 17 18 17 18 18 24 27 27 20 21 30 30 21 22 22 19 23 23 30 30 19 25 25 7 25 26 25 26 26 24 7 28 29 28 29 29 12 31 20 31 31 32 33 34 33 34 34 110.2909 108.5272 108.5769 106.0472 111.4061 111.9474 106.1668 111.4413 113.3962 106.7981 110.5255 108.3158 105.7679 111.6114 113.3135 106.954 110.6645 108.3449 108.8658 110.0864 108.4586 105.7424 112.4651 111.183 117.9731 110.8495 101.9421 110.9506 101.8727 112.5748 109.3646 109.53 110.6305 108.5649 109.3298 109.3878 104.235 104.1576 144.1675 141.9491 113.8904 161.3411 63.5002 120.9868 120.0622 118.2771 93.6778 97.3385 123.1278 121.0814 115.2966 100.9492 90.3283 112.9118 102.7048 111.1259 109.6572 112.9168 115.4081 105.1331 97.0298 102.6171 111.0462 109.6406 113.2429 115.1495 105.2348 50.9084 124.2974 95.0955 147.9273 115.4463 107.6794 111.704 111.6352 108.8529 108.5649 108.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 2 10 30 3 -1 166.9822 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 8 8 8 9 9 9 27 27 27 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 5 11 1 1 5 5 11 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 5 27 27 27 5 5 5 24 24 24 2 2 3 3 30 30 3 3 3 21 21 21 21 21 21 22 22 22 20 20 22 22 19 19 23 23 12 19 4 7 26 10 10 10 12 12 12 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 24 24 24 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 10 10 10 30 30 30 30 30 30 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 24 24 27 27 27 27 27 27 20 20 21 21 21 21 30 30 30 30 30 30 20 20 20 20 20 20 21 21 21 21 30 30 30 30 25 25 25 25 25 31 31 31 31 31 31 31 31 5 10 11 5 10 11 5 10 11 7 28 29 7 28 29 7 28 29 3 6 7 3 6 7 3 6 7 20 20 20 12 31 12 31 12 31 14 15 24 14 15 24 14 15 24 2 6 7 2 6 7 2 6 7 21 30 21 30 21 30 7 25 26 7 25 26 7 25 26 16 17 18 16 17 18 16 17 18 24 27 24 27 24 27 4 25 26 4 25 26 1 28 29 1 28 29 19 23 19 25 19 25 10 20 31 10 20 31 10 23 30 10 23 30 12 25 12 25 12 31 12 31 24 24 21 21 21 32 33 34 32 33 34 32 33 99.7001 -144.3794 -21.8465 -144.5316 -28.6111 93.9218 -22.6286 93.2919 -144.1752 -3.2187 -124.5129 119.6206 -124.8674 113.8384 -2.0281 116.5727 -4.7215 -120.588 148.4604 -82.0819 37.9463 29.4428 158.9005 -81.0713 -88.1727 41.2849 161.3131 -44.2414 71.2914 -169.6484 -130.243 92.304 -19.4823 -156.9354 97.0886 -40.3645 147.6812 -96.8359 25.0128 31.719 147.2018 -90.9494 -90.9208 24.5621 146.4108 -149.8031 80.7862 -39.2499 -30.7133 -160.124 79.8399 87.1031 -42.3076 -162.3437 34.7813 112.4459 -80.4541 -2.7895 160.2206 -122.1148 0.811 121.8109 -122.3903 -119.6471 1.3528 117.1516 121.9861 -117.0139 -1.2151 53.7268 172.5911 -66.7516 -173.173 -54.3087 66.3486 -59.7347 59.1296 179.7869 162.1031 -39.985 39.8013 -162.2869 -79.087 78.8249 -24.1456 -143.9099 95.1194 -165.6231 74.6126 -46.3581 25.731 145.5096 -93.3207 167.2241 -72.9973 48.1724 -34.3816 89.7045 108.7952 -4.636 -50.7639 -164.1952 21.042 -47.5832 115.1002 107.4868 38.8616 -158.4549 -83.5038 175.264 -13.1838 106.0657 4.8336 176.3858 54.966 150.0205 -134.4371 -39.3826 -34.9145 155.1659 137.2646 -32.655 18.8964 -83.1459 -62.1927 52.5994 179.2473 84.9008 -155.6333 -34.1715 15.3242 134.7902 -103.7481 176.1571 -64.377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305627676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.9241 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AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6671,2.309,.11;.3311,1.2653,-.9777;.7069,-1.2495,-1.0668;1.3762,-2.2183,-.0675;1.2157,.1017,-.7212;2.559,.3244,-1.2982;1.2355,.0469,.8818;1.3409,3.0808,-.296;-.2593,2.8314,.3912;-.7001,.9061,-.8834;.4747,1.6412,-2.0045;-.3827,-1.224,-.937;.9254,-1.4899,-2.1209;.6842,-3.0479,.1416;2.266,-2.6795,-.5257;2.9606,1.2761,-.9283;3.2313,-.4838,-.9849;2.509,.3528,-2.399;-1.4639,-.4637,1.6048;-2.3906,.1231,.8329;-1.1111,-1.4722,1.3896;-1.1654,-.0023,2.5452;-2.8259,1.1059,1.0595;1.7539,-1.4195,1.2167;1.272,-1.8521,2.1104;2.844,-1.5078,1.4041;1.3111,1.5726,1.3222;.7593,1.7847,2.253;2.3357,1.9636,1.4949;-2.7284,-.3992,-.3865;-4.0091,-.0723,-.8468;-4.1191,-.4944,-1.8543;-4.7967,-.4922,-.1959;-4.154,1.0232,-.906; 1.0539866 0.5428286 0.4967514 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= 300 300 300 300 300 MxSgAt= 34 MxSgA2= 34. 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= 300 300 300 300 300 MxSgAt= 34 MxSgA2= 34. 1 0.7643 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.20D-01 1.15D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 9.50D-03 2.57D-02. 99 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 3.18D-04 4.79D-03. 99 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 4.43D-06 2.59D-04. 99 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 4.01D-08 2.13D-05. 99 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 3.87D-10 1.99D-06. 99 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.21D-12 1.22D-07. 42 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 2.51D-14 1.46D-08. 2 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 3.68D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 737 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 165.268 -4.267 135.726 5.727 -1.490 138.874 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 C C C C N C B H H H H H H H H H H H C C H H H C H H C H H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 13 1 1 13 1 1 17 13 1 1 1 0.00959 0.00826 0.01386 0.00991 -0.02982 0.04657 0.14599 -0.00024 -0.00028 0.00061 0.00125 0.00063 0.00153 -0.00026 -0.00026 0.00013 0.00003 0.00299 -0.01685 0.04301 0.00418 0.00255 -0.00297 -0.02904 0.00865 0.01540 -0.02866 0.00844 0.01569 0.01144 0.00435 -0.00010 0.00018 0.00038 10.77542 9.28544 15.58040 11.13524 -9.63400 52.34896 209.40751 -1.07112 -1.23168 2.71809 5.60543 2.79894 6.83266 -1.16753 -1.15408 0.56195 0.14372 13.36381 -18.94049 48.35481 18.66946 11.41376 -13.26063 -32.64899 38.65001 68.84709 -32.21912 37.74012 70.15201 -6.93473 4.88882 -0.45892 0.81553 1.67843 3.84494 3.31328 5.55947 3.97333 -3.43765 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6 6 7 6 5 1 1 1 1 1 1 1 1 1 1 1 6 6 1 1 1 6 1 1 6 1 1 8 6 1 1 1 -0.000003660 -0.000002058 0.000001293 0.000007365 -0.000003334 -0.000000745 0.000004061 0.000005892 0.000002389 -0.000002465 -0.000001096 -0.000000197 -0.000006759 0.000000353 0.000002060 0.000002200 -0.000003513 -0.000001067 0.000258835 0.000049035 -0.000062558 0.000000847 0.000001116 0.000001876 0.000001703 0.000001355 0.000000641 -0.000005755 0.000001799 0.000001962 0.000001759 0.000002214 0.000000660 0.000001021 -0.000000356 -0.000001836 -0.000002623 0.000000003 -0.000001491 -0.000000733 -0.000000468 -0.000002006 -0.000001083 -0.000000089 -0.000002118 -0.000000069 0.000000072 0.000001675 -0.000000043 0.000001137 -0.000001142 -0.000000151 0.000001819 -0.000000301 -0.000254001 -0.000046680 0.000057999 0.000007396 -0.000007149 0.000008295 -0.000004003 0.000000491 -0.000005065 -0.000003136 0.000000831 -0.000000196 0.000002251 -0.000001409 0.000001664 -0.000005890 0.000001544 -0.000007434 -0.000001399 -0.000002531 0.000001277 -0.000001489 -0.000003494 0.000001721 0.000009693 -0.000004522 -0.000004821 0.000000203 -0.000000554 0.000001662 -0.000000368 -0.000000613 0.000001482 0.000000317 0.000001585 0.000001013 -0.000003533 0.000001729 0.000001058 -0.000000167 0.000001718 0.000001808 -0.000000136 0.000002177 0.000000483 -0.000000187 0.000002996 -0.000000038 0.000258835 0.000037603 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7659 open 1 1 1 -547.880977547071 -547.880992631312 -0.000015084241 -547.880993980693 -0.000001349382 -547.880994179100 -0.000000198407 -547.880994305802 -0.000000126701 -547.880994369058 -0.000000063257 -547.880994401861 -0.000000032803 -547.880994407519 -0.000000005658 -547.880994409233 -0.000000001714 -547.880994409598 -0.000000000365 -547.880994409651 -0.000000000053 -547.880994409664 -0.000000000013 -547.880994410 12 0.7655 5.414576987221e+02 -2.999274584131e+03 1.044960515799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145540170 LenY= 3145449729 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. 0.7655 (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 C C C C N C B H H H H H H H H H H H C C H H H C H H C H H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 13 1 1 13 1 1 17 13 1 1 1 0.00932 0.00796 0.01363 0.00967 -0.02937 0.04571 0.14598 -0.00024 -0.00027 0.00059 0.00120 0.00062 0.00149 -0.00026 -0.00026 0.00012 0.00003 0.00293 -0.01931 0.04589 0.00441 0.00271 -0.00315 -0.02845 0.00846 0.01518 -0.02813 0.00823 0.01547 0.01197 0.00483 -0.00011 0.00019 0.00040 10.48307 8.94885 15.32243 10.87537 -9.48844 51.39031 209.38772 -1.07893 -1.21573 2.65041 5.37435 2.75307 6.66367 -1.14641 -1.15838 0.54329 0.12192 13.08537 -21.70542 51.58366 19.73269 12.11974 -14.09505 -31.97797 37.82464 67.85214 -31.62878 36.79619 69.15322 -7.25800 5.42501 -0.47470 0.83453 1.78172 3.74062 3.19317 5.46742 3.88060 -3.38571 18.33734 74.71475 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0.61371 0.61888 0.64326 0.65068 0.65674 0.66295 0.66861 0.67573 0.68326 0.69855 0.70734 0.71459 0.72033 0.72531 0.73042 0.73459 0.73865 0.74197 0.74756 0.74970 0.75308 0.75808 0.76959 0.77719 0.78047 0.78550 0.78980 0.79263 0.80221 0.80573 0.81502 0.82225 0.82879 0.83544 0.83736 0.85552 0.86786 0.87342 0.88308 0.89614 0.91990 0.94614 0.94907 0.96318 0.98889 1.00082 1.04397 1.09547 1.09767 1.11170 1.13503 1.15150 1.19514 1.20364 1.21678 1.21928 1.26527 1.27697 1.30987 1.34470 1.36550 1.39119 1.39409 1.40843 1.42282 1.43831 1.45434 1.47303 1.49526 1.50046 1.51857 1.53174 1.56276 1.57078 1.59524 1.60359 1.61834 1.63098 1.63750 1.66107 1.68919 1.70196 1.73854 1.75507 1.75776 1.78814 1.80664 1.82037 1.82534 1.83602 1.84852 1.84954 1.85849 1.86102 1.87182 1.87590 1.87780 1.89562 1.90459 1.91242 1.91787 1.92070 1.92898 1.93522 1.93961 1.94387 1.95952 1.96295 1.97446 1.97715 1.98162 1.99596 2.00564 2.01858 2.03785 2.05052 2.06022 2.06844 2.08652 2.08874 2.09658 2.12904 2.13816 2.14683 2.18295 2.19508 2.21787 2.21956 2.23416 2.26614 2.28401 2.30072 2.30511 2.34862 2.35787 2.36858 2.37016 2.38957 2.39839 2.40366 2.41112 2.42468 2.44494 2.45587 2.47706 2.48574 2.49234 2.51984 2.54892 2.58326 2.64435 2.67695 2.68983 2.70323 2.70510 2.71479 2.73704 2.75349 2.77798 2.78623 2.82671 2.83592 2.85648 2.86557 2.88047 2.88981 2.91795 2.93629 2.95264 2.97355 2.99629 3.01616 3.02302 3.03883 3.06086 3.07191 3.07463 3.10099 3.11845 3.16150 3.17301 3.19177 3.20086 3.20900 3.22218 3.26402 3.31612 3.49446 3.69752 2-A. -1.39034915e-01 3.07810651e-01 -1.35752746e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3534 0.7824 -3.4505 3.5557 -75.2460 -83.3355 -82.6768 -2.0730 -2.9422 0.0437 5.1734 -2.9160 -2.2574 -2.0730 -2.9422 0.0437 -41.1511 -3.2306 -19.0533 -8.1277 8.3796 -27.7911 -6.2303 0.6350 -7.3687 -3.0014 -1926.7111 -950.9703 -669.7368 -3.7661 24.3637 5.4538 -3.6616 -3.7857 5.3340 -511.3204 -466.9650 -273.9525 7.8659 -10.2333 -0.8403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -547.8809944 0.765517 0. 0.750095 9.422E-9 4.295E-6 3.840972,-2.1584348,-1.6825372,-1.5621525,-2.1802961,0.0382635 C01 [X(C10H21B1N1O1)] -0.1368116 0.3066544 -1.3580149 0.000001648 -0.000001426 0.000002285 0.000001521 0.000000277 0.000000993 0.000000152 0.000001473 0.000002592 -0.000000242 0.000000527 -0.000001272 0.000000209 -0.000001689 0.000000193 -0.000000195 -0.000000921 -0.000000631 0.000005631 0.000002538 0.000000480 0.000001257 -0.000000186 0.000001605 0.000001274 -0.000000095 0.000002044 -0.000001230 -0.000000287 0.000000845 0.000000103 0.000001650 0.000000948 -0.000000088 0.000002260 -0.000003085 -0.000001171 0.000000582 -0.000001094 -0.000001197 -0.000000526 -0.000002247 -0.000001163 -0.000000815 -0.000001946 0.000000289 -0.000000378 0.000000647 -0.000000400 -0.000000877 -0.000000413 0.000000187 0.000000599 -0.000000410 -0.000031377 -0.000001498 -0.000008445 0.000018767 -0.000010738 0.000006571 0.000000380 0.000004769 -0.000001355 0.000004916 0.000001217 -0.000003417 0.000000524 0.000000165 0.000001159 -0.000002307 -0.000001314 -0.000001429 0.000000469 -0.000000671 -0.000003727 0.000000368 -0.000002811 -0.000001523 -0.000000707 -0.000002643 -0.000000227 0.000000913 -0.000001375 0.000001226 0.000001850 -0.000001201 0.000001055 0.000001154 0.000003973 0.000006158 -0.000001250 0.000002073 0.000000523 -0.000000426 0.000002976 0.000000569 -0.000000196 0.000002013 0.000000074 0.000000340 0.000002358 0.000001253 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6743,2.3076,.1073;.3361,1.2637,-.9795;.7043,-1.2524,-1.0653;1.3697,-2.222,-.0643;1.217,.0977,-.7208;2.5614,.3157,-1.2968;1.2351,.0447,.8823;1.3508,3.0769,-.299;-.2508,2.8332,.387;-.6962,.9078,-.8858;.4818,1.638,-2.0067;-.3853,-1.2234,-.9366;.9231,-1.4946,-2.119;.675,-3.0493,.1451;2.2586,-2.6864,-.5211;2.9656,1.2665,-.9277;3.231,-.4942,-.9819;2.5125,.3428,-2.3977;-1.4666,-.4568,1.6033;-2.3907,.1319,.8298;-1.1167,-1.4667,1.3896;-1.1676,.0047,2.5435;-2.8233,1.1163,1.0549;1.7487,-1.4229,1.2194;1.2645,-1.853,2.1131;2.8383,-1.5143,1.4079;1.3149,1.5707,1.321;.7629,1.7855,2.251;2.3405,1.9588,1.4942;-2.729,-.3908,-.3893;-4.0082,-.0605,-.8512;-4.1186,-.4835,-1.8583;-4.7978,-.4773,-.2005;-4.1498,1.0353,-.9118; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 96 C1[X(C10H21BNO)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6743,2.3076,.1073;.3361,1.2637,-.9795;.7043,-1.2524,-1.0653;1.3698,-2.222,-.0643;1.217,.0977,-.7208;2.5614,.3157,-1.2968;1.2351,.0447,.8823;1.3508,3.0769,-.299;-.2508,2.8332,.387;-.6962,.9078,-.8858;.4818,1.638,-2.0067;-.3853,-1.2234,-.9366;.9231,-1.4946,-2.119;.675,-3.0493,.1451;2.2586,-2.6864,-.5211;2.9656,1.2665,-.9277;3.231,-.4942,-.9819;2.5125,.3428,-2.3977;-1.4666,-.4568,1.6033;-2.3907,.1319,.8298;-1.1167,-1.4667,1.3896;-1.1676,.0047,2.5435;-2.8233,1.1163,1.0549;1.7487,-1.4229,1.2194;1.2645,-1.853,2.1131;2.8383,-1.5143,1.4079;1.3149,1.5707,1.321;.7629,1.7855,2.251;2.3405,1.9588,1.4942;-2.729,-.3908,-.3893;-4.0082,-.0605,-.8512;-4.1186,-.4835,-1.8583;-4.7978,-.4773,-.2005;-4.1498,1.0353,-.9118; 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 12 1 1 12 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "91_TS_OMe.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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 12 12 19 19 19 20 20 21 24 24 27 27 30 31 31 31 2 8 9 27 5 10 11 4 5 12 13 14 15 24 6 7 16 17 18 24 27 20 30 21 30 20 21 22 23 30 25 25 26 28 29 31 32 33 34 1.5444 1.1021 1.1001 1.5577 1.484 1.096 1.1028 1.5444 1.4847 1.0976 1.103 1.1004 1.102 1.5589 1.4788 1.6041 1.0971 1.097 1.1023 1.591 1.5898 2.5331 2.4627 2.4506 2.5467 1.3412 1.0899 1.0892 1.0985 1.369 2.5185 1.1037 1.1095 1.1027 1.1102 1.3996 1.0979 1.1047 1.1066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 24 2 3 3 21 20 20 21 10 10 19 19 23 12 12 19 4 4 4 7 7 25 21 1 1 1 7 7 28 10 10 12 12 20 30 30 30 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 31 31 31 31 31 31 8 9 27 9 27 27 5 10 11 10 11 11 5 12 13 12 13 13 14 15 24 15 24 24 3 6 7 6 7 7 16 17 18 17 18 18 24 27 27 20 21 30 30 21 22 22 19 23 23 30 30 19 25 25 7 25 26 25 26 26 24 7 28 29 28 29 29 12 31 20 31 31 32 33 34 33 34 34 110.2909 108.5272 108.5769 106.0472 111.4061 111.9474 106.1668 111.4413 113.3962 106.7981 110.5255 108.3158 105.7679 111.6114 113.3135 106.954 110.6645 108.3449 108.8658 110.0864 108.4586 105.7424 112.4651 111.183 117.9731 110.8495 101.9421 110.9506 101.8727 112.5748 109.3646 109.53 110.6305 108.5649 109.3298 109.3878 104.235 104.1576 144.1675 141.9491 113.8904 161.3411 63.5002 120.9868 120.0622 118.2771 93.6778 97.3385 123.1278 121.0814 115.2966 100.9492 90.3283 112.9118 102.7048 111.1259 109.6572 112.9168 115.4081 105.1331 97.0298 102.6171 111.0462 109.6406 113.2429 115.1495 105.2348 50.9084 124.2974 95.0955 147.9273 115.4463 107.6794 111.704 111.6352 108.8529 108.5649 108.3257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 2 2 10 10 30 30 3 3 -1 -2 166.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4804 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 8 8 8 9 9 9 27 27 27 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 5 11 1 1 5 5 11 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 5 27 27 27 5 5 5 24 24 24 2 2 3 3 30 30 3 3 3 21 21 21 21 21 21 22 22 22 20 20 22 22 19 19 23 23 12 19 4 7 26 10 10 10 12 12 12 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 24 24 24 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 10 10 10 30 30 30 30 30 30 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 24 24 27 27 27 27 27 27 20 20 21 21 21 21 30 30 30 30 30 30 20 20 20 20 20 20 21 21 21 21 30 30 30 30 25 25 25 25 25 31 31 31 31 31 31 31 31 31 5 10 11 5 10 11 5 10 11 7 28 29 7 28 29 7 28 29 3 6 7 3 6 7 3 6 7 20 20 20 12 31 12 31 12 31 14 15 24 14 15 24 14 15 24 2 6 7 2 6 7 2 6 7 21 30 21 30 21 30 7 25 26 7 25 26 7 25 26 16 17 18 16 17 18 16 17 18 24 27 24 27 24 27 4 25 26 4 25 26 1 28 29 1 28 29 19 23 19 25 19 25 10 20 31 10 20 31 10 23 30 10 23 30 12 25 12 25 12 31 12 31 24 24 21 21 21 32 33 34 32 33 34 32 33 34 99.7001 -144.3794 -21.8465 -144.5316 -28.6111 93.9218 -22.6286 93.2919 -144.1752 -3.2187 -124.5129 119.6206 -124.8674 113.8384 -2.0281 116.5727 -4.7215 -120.588 148.4604 -82.0819 37.9463 29.4428 158.9005 -81.0713 -88.1727 41.2849 161.3131 -44.2414 71.2914 -169.6484 -130.243 92.304 -19.4823 -156.9354 97.0886 -40.3645 147.6812 -96.8359 25.0128 31.719 147.2018 -90.9494 -90.9208 24.5621 146.4108 -149.8031 80.7862 -39.2499 -30.7133 -160.124 79.8399 87.1031 -42.3076 -162.3437 34.7813 112.4459 -80.4541 -2.7895 160.2206 -122.1148 0.811 121.8109 -122.3903 -119.6471 1.3528 117.1516 121.9861 -117.0139 -1.2151 53.7268 172.5911 -66.7516 -173.173 -54.3087 66.3486 -59.7347 59.1296 179.7869 162.1031 -39.985 39.8013 -162.2869 -79.087 78.8249 -24.1456 -143.9099 95.1194 -165.6231 74.6126 -46.3581 25.731 145.5096 -93.3207 167.2241 -72.9973 48.1724 -34.3816 89.7045 108.7952 -4.636 -50.7639 -164.1952 21.042 -47.5832 115.1002 107.4868 38.8616 -158.4549 -83.5038 175.264 -13.1838 106.0657 4.8336 176.3858 54.966 150.0205 -134.4371 -39.3826 -34.9145 155.1659 137.2646 -32.655 18.8964 -83.1459 -62.1927 52.5994 179.2473 84.9008 -155.6333 -34.1715 15.3242 134.7902 -103.7481 176.1571 -64.377 57.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00487 0.00020 0.00035 0.00046 0.00066 0.00100 0.00198 0.00227 0.00253 0.00336 0.00363 0.00493 0.00654 0.00854 0.00999 0.01074 0.01478 0.01575 0.01621 0.02164 0.02232 0.02359 0.02721 0.02947 0.03219 0.03379 0.03547 0.03784 0.03854 0.03958 0.04060 0.04171 0.04297 0.04388 0.04748 0.04777 0.04927 0.04977 0.05002 0.05315 0.05443 0.06016 0.06389 0.06554 0.06689 0.07083 0.07853 0.07999 0.08597 0.08989 0.09235 0.09910 0.10815 0.11158 0.13097 0.13576 0.13811 0.15958 0.16705 0.17557 0.18057 0.18434 0.18631 0.19367 0.20350 0.21200 0.23253 0.24453 0.25524 0.26445 0.27995 0.29495 0.30623 0.31213 0.31518 0.31817 0.32575 0.32883 0.33081 0.33198 0.33404 0.33459 0.33486 0.33575 0.33642 0.34112 0.34192 0.34227 0.34676 0.35028 0.35324 0.35454 0.36429 0.37374 0.41629 0.51063 R31 R22 D116 R23 D111 1 0.30573 0.25829 -0.23921 0.22444 0.22111 D109 D115 D99 D113 A40 Angle between quadratic step and forces= 94.95 degrees. 1 2 0.00032151 0.00000010 0.00000011 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.91850 2.08261 2.07889 2.94371 2.80437 2.07115 2.08407 2.91851 2.80559 2.07412 2.08440 2.07946 2.08247 2.94584 2.79455 3.03129 2.07329 2.07305 2.08300 3.00646 3.00431 4.78695 4.65386 4.63101 4.81252 2.53452 2.05969 2.05825 2.07590 2.58696 4.75931 2.08566 2.09673 2.08372 2.09801 2.64483 2.07468 2.08766 2.09116 1.92494 1.89416 1.89502 1.85087 1.94440 1.95385 1.85296 1.94502 1.97914 1.86398 1.92903 1.89047 1.84600 1.94799 1.97769 1.86670 1.93146 1.89097 1.90007 1.92137 1.89296 1.84555 1.96289 1.94051 2.05902 1.93469 1.77923 1.93645 1.77801 1.96480 1.90877 1.91166 1.93087 1.89481 1.90816 1.90918 1.81924 1.81789 2.51620 2.47748 1.98776 2.81593 1.10829 2.11162 2.09548 2.06432 1.63499 1.69888 2.14899 2.11327 2.01230 1.76190 1.57653 1.97068 1.79254 1.93951 1.91388 1.97077 2.01425 1.83492 1.69349 1.79101 1.93812 1.91359 1.97646 2.00974 1.83669 0.88852 2.16940 1.65973 2.58182 2.01492 1.87936 1.94960 1.94840 1.89984 1.89482 1.89064 2.91439 3.01035 1.74010 -2.51990 -0.38129 -2.52255 -0.49936 1.63924 -0.39494 1.62825 -2.51633 -0.05618 -2.17316 2.08777 -2.17935 1.98685 -0.03540 2.03458 -0.08241 -2.10466 2.59112 -1.43260 0.66229 0.51387 2.77334 -1.41496 -1.53890 0.72056 2.81545 -0.77216 1.24427 -2.96092 -2.27317 1.61101 -0.34003 -2.73904 1.69452 -0.70449 2.57752 -1.69011 0.43656 0.55360 2.56916 -1.58737 -1.58687 0.42869 2.55535 -2.61456 1.40999 -0.68504 -0.53605 -2.79469 1.39347 1.52024 -0.73841 -2.83343 0.60705 1.96255 -1.40419 -0.04869 2.79638 -2.13130 0.01415 2.12600 -2.13611 -2.08824 0.02361 2.04468 2.12906 -2.04228 -0.02121 0.93771 3.01228 -1.16503 -3.02244 -0.94787 1.15800 -1.04257 1.03201 3.13787 2.82923 -0.69787 0.69466 -2.83244 -1.38033 1.37575 -0.42142 -2.51170 1.66015 -2.89067 1.30223 -0.80910 0.44909 2.53962 -1.62875 2.91861 -1.27404 0.84077 -0.60007 1.56564 1.89883 -0.08091 -0.88600 -2.86575 0.36725 -0.83048 2.00888 1.87600 0.67826 -2.76556 -1.45742 3.05893 -0.23010 1.85120 0.08436 3.07851 0.95934 2.61835 -2.34637 -0.68736 -0.60937 2.70816 2.39572 -0.56994 0.32980 -1.45117 -1.08547 0.91803 3.12846 1.48180 -2.71631 -0.59641 0.26746 2.35253 -1.81075 3.07452 -1.12359 0.99632 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00031 -0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00023 -0.00030 0.00013 0.00014 0.00014 0.00013 0.00014 0.00014 0.00011 0.00012 0.00012 -0.00013 -0.00013 -0.00015 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 -0.00016 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 0.00015 0.00015 0.00015 -0.00019 -0.00044 -0.00022 -0.00047 -0.00009 -0.00034 -0.00021 -0.00021 -0.00018 -0.00022 -0.00022 -0.00019 -0.00022 -0.00021 -0.00019 0.00001 0.00001 0.00004 0.00005 0.00004 0.00008 0.00002 0.00002 0.00005 -0.00005 -0.00063 -0.00006 -0.00064 -0.00005 -0.00063 0.00023 0.00023 0.00025 0.00025 0.00025 0.00027 0.00026 0.00025 0.00027 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00013 -0.00004 0.00010 -0.00007 0.00012 -0.00005 -0.00020 -0.00019 -0.00020 0.00009 0.00009 0.00009 0.00010 0.00010 0.00009 -0.00019 -0.00019 -0.00020 -0.00055 -0.00053 -0.00051 0.00009 -0.00016 0.00044 0.00074 0.00048 0.00128 0.00029 0.00003 0.00083 -0.00012 -0.00015 -0.00030 0.00020 0.00017 0.00002 0.00039 0.00044 0.00007 0.00012 0.00017 -0.00037 0.00004 -0.00051 -0.00008 -0.00005 0.00010 0.00010 0.00008 -0.00025 -0.00024 -0.00026 -0.00086 -0.00085 -0.00086 0.00004 0.00005 0.00003 2.91850 2.08261 2.07889 2.94370 2.80437 2.07115 2.08406 2.91852 2.80558 2.07412 2.08440 2.07946 2.08247 2.94583 2.79455 3.03129 2.07329 2.07305 2.08300 3.00645 3.00430 4.78656 4.65311 4.63068 4.81298 2.53455 2.05968 2.05825 2.07590 2.58698 4.75945 2.08564 2.09673 2.08372 2.09800 2.64483 2.07468 2.08766 2.09116 1.92495 1.89415 1.89503 1.85088 1.94441 1.95383 1.85296 1.94502 1.97914 1.86399 1.92903 1.89047 1.84600 1.94802 1.97769 1.86669 1.93146 1.89096 1.90006 1.92138 1.89297 1.84555 1.96286 1.94052 2.05904 1.93469 1.77924 1.93644 1.77803 1.96477 1.90878 1.91166 1.93086 1.89482 1.90816 1.90918 1.81920 1.81787 2.51615 2.47706 1.98757 2.81557 1.10826 2.11160 2.09547 2.06431 1.63501 1.69889 2.14900 2.11324 2.01230 1.76185 1.57672 1.97006 1.79253 1.93951 1.91389 1.97077 2.01423 1.83493 1.69324 1.79101 1.93812 1.91360 1.97647 2.00972 1.83670 0.88854 2.16976 1.65961 2.58212 2.01489 1.87937 1.94960 1.94840 1.89985 1.89481 1.89063 2.91462 3.01005 1.74022 -2.51976 -0.38116 -2.52242 -0.49922 1.63939 -0.39483 1.62837 -2.51621 -0.05631 -2.17329 2.08763 -2.17950 1.98670 -0.03556 2.03443 -0.08255 -2.10482 2.59111 -1.43261 0.66225 0.51386 2.77332 -1.41500 -1.53892 0.72054 2.81540 -0.77201 1.24441 -2.96078 -2.27336 1.61057 -0.34025 -2.73950 1.69443 -0.70483 2.57731 -1.69031 0.43637 0.55338 2.56894 -1.58756 -1.58708 0.42847 2.55516 -2.61454 1.40999 -0.68500 -0.53600 -2.79465 1.39355 1.52026 -0.73839 -2.83338 0.60700 1.96192 -1.40425 -0.04933 2.79633 -2.13193 0.01439 2.12623 -2.13586 -2.08799 0.02386 2.04495 2.12932 -2.04203 -0.02093 0.93770 3.01228 -1.16504 -3.02244 -0.94786 1.15801 -1.04258 1.03200 3.13787 2.82936 -0.69791 0.69476 -2.83251 -1.38021 1.37570 -0.42162 -2.51190 1.65995 -2.89058 1.30233 -0.80901 0.44919 2.53972 -1.62866 2.91842 -1.27423 0.84057 -0.60062 1.56511 1.89832 -0.08082 -0.88616 -2.86530 0.36799 -0.83000 2.01016 1.87628 0.67829 -2.76473 -1.45754 3.05878 -0.23040 1.85140 0.08453 3.07853 0.95973 2.61879 -2.34630 -0.68723 -0.60920 2.70778 2.39576 -0.57045 0.32973 -1.45122 -1.08537 0.91813 3.12854 1.48154 -2.71655 -0.59666 0.26660 2.35168 -1.81161 3.07456 -1.12354 0.99635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001341 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.445882e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 12 12 19 19 19 20 20 21 24 24 27 27 30 31 31 31 2 8 9 27 5 10 11 4 5 12 13 14 15 24 6 7 16 17 18 24 27 20 30 21 30 20 21 22 23 30 25 25 26 28 29 31 32 33 34 1.5444 1.1021 1.1001 1.5577 1.484 1.096 1.1028 1.5444 1.4847 1.0976 1.103 1.1004 1.102 1.5589 1.4788 1.6041 1.0971 1.097 1.1023 1.591 1.5898 2.5331 2.4627 2.4506 2.5467 1.3412 1.0899 1.0892 1.0985 1.369 2.5185 1.1037 1.1095 1.1027 1.1102 1.3996 1.0979 1.1047 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 24 2 3 3 21 20 20 21 10 10 19 19 23 12 12 19 4 4 4 7 7 25 21 1 1 1 7 7 28 10 10 12 12 20 30 30 30 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 21 21 21 24 24 24 24 24 24 25 27 27 27 27 27 27 30 30 30 30 30 31 31 31 31 31 31 8 9 27 9 27 27 5 10 11 10 11 11 5 12 13 12 13 13 14 15 24 15 24 24 3 6 7 6 7 7 16 17 18 17 18 18 24 27 27 20 21 30 30 21 22 22 19 23 23 30 30 19 25 25 7 25 26 25 26 26 24 7 28 29 28 29 29 12 31 20 31 31 32 33 34 33 34 34 110.2909 108.5272 108.5769 106.0472 111.4061 111.9474 106.1668 111.4413 113.3962 106.7981 110.5255 108.3158 105.7679 111.6114 113.3135 106.954 110.6645 108.3449 108.8658 110.0864 108.4586 105.7424 112.4651 111.183 117.9731 110.8495 101.9421 110.9506 101.8727 112.5748 109.3646 109.53 110.6305 108.5649 109.3298 109.3878 104.235 104.1576 144.1675 141.9491 113.8904 161.3411 63.5002 120.9868 120.0622 118.2771 93.6778 97.3385 123.1278 121.0814 115.2966 100.9492 90.3283 112.9118 102.7048 111.1259 109.6572 112.9168 115.4081 105.1331 97.0298 102.6171 111.0462 109.6406 113.2429 115.1495 105.2348 50.9084 124.2974 95.0955 147.9273 115.4463 107.6794 111.704 111.6352 108.8529 108.5649 108.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 2 10 30 3 -1 166.9822 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 8 8 8 9 9 9 27 27 27 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 5 11 1 1 5 5 11 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 5 27 27 27 5 5 5 24 24 24 2 2 3 3 30 30 3 3 3 21 21 21 21 21 21 22 22 22 20 20 22 22 19 19 23 23 12 19 4 7 26 10 10 10 12 12 12 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 24 24 24 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 10 10 10 30 30 30 30 30 30 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 24 24 27 27 27 27 27 27 20 20 21 21 21 21 30 30 30 30 30 30 20 20 20 20 20 20 21 21 21 21 30 30 30 30 25 25 25 25 25 31 31 31 31 31 31 31 31 5 10 11 5 10 11 5 10 11 7 28 29 7 28 29 7 28 29 3 6 7 3 6 7 3 6 7 20 20 20 12 31 12 31 12 31 14 15 24 14 15 24 14 15 24 2 6 7 2 6 7 2 6 7 21 30 21 30 21 30 7 25 26 7 25 26 7 25 26 16 17 18 16 17 18 16 17 18 24 27 24 27 24 27 4 25 26 4 25 26 1 28 29 1 28 29 19 23 19 25 19 25 10 20 31 10 20 31 10 23 30 10 23 30 12 25 12 25 12 31 12 31 24 24 21 21 21 32 33 34 32 33 34 32 33 99.7001 -144.3794 -21.8465 -144.5316 -28.6111 93.9218 -22.6286 93.2919 -144.1752 -3.2187 -124.5129 119.6206 -124.8674 113.8384 -2.0281 116.5727 -4.7215 -120.588 148.4604 -82.0819 37.9463 29.4428 158.9005 -81.0713 -88.1727 41.2849 161.3131 -44.2414 71.2914 -169.6484 -130.243 92.304 -19.4823 -156.9354 97.0886 -40.3645 147.6812 -96.8359 25.0128 31.719 147.2018 -90.9494 -90.9208 24.5621 146.4108 -149.8031 80.7862 -39.2499 -30.7133 -160.124 79.8399 87.1031 -42.3076 -162.3437 34.7813 112.4459 -80.4541 -2.7895 160.2206 -122.1148 0.811 121.8109 -122.3903 -119.6471 1.3528 117.1516 121.9861 -117.0139 -1.2151 53.7268 172.5911 -66.7516 -173.173 -54.3087 66.3486 -59.7347 59.1296 179.7869 162.1031 -39.985 39.8013 -162.2869 -79.087 78.8249 -24.1456 -143.9099 95.1194 -165.6231 74.6126 -46.3581 25.731 145.5096 -93.3207 167.2241 -72.9973 48.1724 -34.3816 89.7045 108.7952 -4.636 -50.7639 -164.1952 21.042 -47.5832 115.1002 107.4868 38.8616 -158.4549 -83.5038 175.264 -13.1838 106.0657 4.8336 176.3858 54.966 150.0205 -134.4371 -39.3826 -34.9145 155.1659 137.2646 -32.655 18.8964 -83.1459 -62.1927 52.5994 179.2473 84.9008 -155.6333 -34.1715 15.3242 134.7902 -103.7481 176.1571 -64.377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 300 A 287 A 287 472 300 51 50 865.0060294794 34 34 34 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 -0.0306542791 0.000000 1.544402 0.000000 3.748204 2.544285 0.000000 4.585904 3.749172 1.544408 0.000000 2.421519 1.484009 1.484657 2.415691 0.000000 3.082317 2.439535 2.441551 3.062519 1.478812 0.000000 2.456822 2.400112 2.399427 2.460096 1.604089 2.565398 0.000000 1.102068 2.186372 4.443792 5.304113 3.011830 3.175768 3.256234 0.000000 1.100103 2.162206 4.439934 5.327765 3.296103 4.133008 3.198288 1.759278 0.000000 2.196338 1.096003 2.580644 3.839104 2.084134 3.336420 2.756992 3.039668 2.350663 0.000000 2.225780 1.102841 3.047873 4.411438 2.136873 2.564605 3.384090 2.396172 2.773921 1.782462 0.000000 3.831481 2.589982 1.097577 2.199663 2.087878 3.343917 2.746287 4.681122 4.269176 2.154318 3.175583 0.000000 4.413009 3.041548 1.103017 2.224907 2.139312 2.576259 3.387353 4.938977 5.136871 3.148669 3.165505 1.784206 0.000000 5.357001 4.470078 2.166826 1.100401 3.308657 4.118332 3.229477 6.179285 5.959793 4.312940 5.161201 2.372435 2.757663 0.000000 5.276857 4.416954 2.183713 1.101997 2.979324 3.115438 3.236686 5.838575 6.130903 4.667131 4.905531 3.050148 2.399378 1.755930 0.000000 2.721254 2.629967 3.387769 3.932149 2.113420 1.097138 2.786315 2.506040 3.811568 3.679573 2.733398 4.174720 3.635199 5.002351 4.036171 0.000000 3.946329 3.386823 2.639312 2.700279 2.115414 1.097012 2.783795 4.093199 5.006858 4.171074 3.626915 3.689386 2.760447 3.785708 2.442054 1.781441 0.000000 3.676187 2.756061 2.754924 3.650921 2.133205 1.102275 3.532589 3.637167 4.646743 3.591800 2.440127 3.603547 2.445479 4.620509 3.572459 1.794247 1.794789 0.000000 3.803087 3.589063 3.530937 3.733894 3.593151 5.023224 2.840852 4.903428 3.712405 2.941349 4.606138 2.864993 4.543461 3.665209 4.833395 5.387044 5.362143 5.699247 0.000000 3.827487 3.462738 3.884197 4.525671 3.926958 5.392604 3.627202 4.893454 3.474510 2.533143 4.308745 2.996476 4.724641 4.470749 5.602169 5.750316 5.939552 5.873968 1.341211 0.000000 4.370039 3.896004 3.064124 2.977739 3.513882 4.891065 2.841202 5.439120 4.499360 3.315513 4.871242 2.450623 4.058525 2.695100 4.065882 5.431884 5.047031 5.548852 1.089940 2.119445 0.000000 3.824978 4.032083 4.255302 4.265788 4.043527 5.361896 2.921251 4.884641 3.673027 3.577381 5.107979 3.772425 5.325123 4.298147 5.326608 5.542905 5.659044 6.170299 1.089177 2.109198 1.870577 0.000000 3.814458 3.760690 4.748657 5.475273 4.529272 5.930168 4.201001 4.806250 3.164119 2.886943 4.535309 3.922242 5.561069 5.515234 6.539887 6.120821 6.587640 6.402338 2.148485 1.098520 3.113887 2.488518 0.000000 4.038260 3.748099 2.517898 1.558869 2.521766 3.164544 1.590950 4.765649 4.775464 3.980119 4.623972 3.040096 3.439653 2.225292 2.210423 3.650110 2.811643 4.096879 3.379188 4.438899 2.870789 3.506549 5.232348 0.000000 4.656380 4.487750 3.282852 2.210969 3.440708 4.244105 2.262015 5.488965 5.218795 4.523240 5.456341 3.524092 4.260899 2.377298 2.936333 4.676617 3.910533 5.169748 3.109384 4.352854 2.518519 3.090533 5.162026 1.103682 0.000000 4.580567 4.435990 3.277122 2.196549 3.123913 3.277367 2.297171 5.119087 5.430066 4.860075 5.210491 3.996636 4.013370 2.937742 2.330483 3.633735 2.627956 4.247093 4.437177 5.512398 3.955306 4.432128 6.252839 1.109543 1.757437 0.000000 1.557743 2.518848 3.746570 4.038135 2.519544 3.159407 1.589811 2.212297 2.217607 3.058425 3.430998 3.974204 4.624128 4.809981 4.733590 2.806026 3.638504 4.095175 3.453577 4.005331 3.891398 3.179495 4.171549 3.026517 3.514421 3.441711 0.000000 2.208193 3.300150 4.497817 4.667916 3.447708 4.240584 2.264276 2.918196 2.366423 3.569208 4.269502 4.531340 5.466406 5.274248 5.469952 3.901979 4.662713 5.172351 3.227730 3.833964 3.853801 2.642599 3.839170 3.511397 3.675478 3.988355 1.102659 0.000000 2.195845 3.258850 4.420385 4.566220 3.103580 3.246296 2.293533 2.333507 2.950535 3.998867 3.976653 4.844108 5.195173 5.447423 5.064206 2.595258 3.597408 4.217529 4.510144 5.115022 4.867989 4.150424 5.250516 3.444027 4.008745 3.509631 1.110217 1.758355 0.000000 4.371491 3.532811 3.603711 4.500982 3.989870 5.413979 4.185736 5.355136 4.139817 2.462717 4.128056 2.546674 4.188995 4.352081 5.492119 5.955228 5.990280 5.660881 2.359799 1.368959 2.630923 3.346003 2.089493 4.868558 4.934411 5.957086 4.808894 4.888862 5.896460 0.000000 5.334069 4.543524 4.865605 5.849273 5.229206 6.595485 5.523420 6.234368 4.901519 3.450835 4.937645 3.805911 5.289761 5.644309 6.802743 7.099369 7.253389 6.713785 3.555503 2.340799 3.919129 4.426891 2.534215 6.267813 6.308883 7.354706 5.976185 5.982911 7.062952 1.399585 0.000000 5.884287 4.865125 4.947728 6.030157 5.486313 6.751024 6.037492 6.709817 5.567876 3.820199 5.068146 3.915883 5.148655 5.794463 6.878174 7.356226 7.401657 6.704155 4.360799 3.254295 4.530679 5.321878 3.567055 6.691750 6.828288 7.754265 6.621934 6.772273 7.676202 2.024214 1.097871 0.000000 6.147610 5.476751 5.623263 6.410988 6.064490 7.482522 6.151397 7.102562 5.655008 4.383000 5.967428 4.535196 6.119090 6.056884 7.401015 7.989936 8.066707 7.677290 3.788230 2.688233 4.130077 4.576012 2.830905 6.765067 6.632991 7.872182 6.623700 6.484668 7.730559 2.079153 1.104741 1.791542 0.000000 5.092043 4.492272 5.368345 6.464830 5.451393 6.760674 5.761691 5.899176 4.485703 3.456049 4.797254 4.390170 5.795836 6.409367 7.421014 7.119177 7.537954 6.861070 3.968882 2.635144 4.555926 4.679198 2.373673 6.736248 6.841595 7.791986 5.927482 5.890764 6.983295 2.079768 1.106592 1.789822 1.792693 0.000000 C10H21BNO(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 0 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6671,2.309,.11;.3311,1.2653,-.9777;.7069,-1.2495,-1.0668;1.3762,-2.2183,-.0675;1.2157,.1017,-.7212;2.559,.3244,-1.2982;1.2355,.0469,.8818;1.3409,3.0808,-.296;-.2593,2.8314,.3912;-.7001,.9061,-.8834;.4747,1.6412,-2.0045;-.3827,-1.224,-.937;.9254,-1.4899,-2.1209;.6842,-3.0479,.1416;2.266,-2.6795,-.5257;2.9606,1.2761,-.9283;3.2313,-.4838,-.9849;2.509,.3528,-2.399;-1.4639,-.4637,1.6048;-2.3906,.1231,.8329;-1.1111,-1.4722,1.3896;-1.1654,-.0023,2.5452;-2.8259,1.1059,1.0595;1.7539,-1.4195,1.2167;1.272,-1.8521,2.1104;2.844,-1.5078,1.4041;1.3111,1.5726,1.3222;.7593,1.7847,2.253;2.3357,1.9636,1.4949;-2.7284,-.3992,-.3865;-4.0091,-.0723,-.8468;-4.1191,-.4944,-1.8543;-4.7967,-.4922,-.1959;-4.154,1.0232,-.906; 1.0539866 0.5428286 0.4967514 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= 300 300 300 300 300 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -547.880994409661 -547.880994410 1 0.7655 5.414576983244e+02 -2.999274586639e+03 1.044960518705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145540170 LenY= 3145449729 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. 0.7655 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.60D+02 7.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.37D+01 8.79D-01. 102 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 5.14D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 8.46D-03 9.16D-03. 102 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 8.10D-05 9.36D-04. 102 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.97D-07 1.16D-04. 102 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 6.04D-09 5.21D-06. 42 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 4.10D-11 4.46D-07. 3 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 3.29D-13 4.15D-08. 3 vectors produced by pass 9 Test12= 2.39D-14 1.00D-09 XBig12= 3.00D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 762 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.43 Bohr**3. 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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) 0 2-A -547.8809944 0.765517 0. 0.750095 4.13E-9 4.294E-6 0.3051413 0.3198876 -547.5611068 -547.5601627 -547.6189876 3.8409666,-2.1584337,-1.6825329,-1.5621518,-2.180295,0.0382625 C01 [X(C10H21B1N1O1)] -0.1368108 0.3066541 -1.3580141 0.0783714 0.0242918 -0.0471582 0.0808434 0.1081189 0.0275524 -0.0523181 -0.0408323 0.0588327 0.0661059 -0.1709204 0.0300638 -0.0837404 0.3535852 -0.0817741 -0.007153 -0.0964667 0.2665703 0.0313923 0.0572761 0.010577 -0.0146762 0.4094074 0.1000134 -0.0699596 0.0964024 0.2768932 0.1104747 -0.0108611 -0.0348446 -0.0653408 0.0811428 -0.0423899 -0.0649418 0.0382803 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0.1510762 -0.0330332 0.0062199 -0.0261642 -0.001502 0.001641 0.1203773 0.0506985 -0.0274943 0.1771715 -0.1656531 -0.0099268 -0.0045824 0.0875437 -0.0495822 0.0315813 0.0624222 0.1106259 -0.010959 0.0344282 -0.0506706 -0.0016932 -0.0729141 -0.1318668 -0.2243099 -0.1812707 -0.0954518 -0.2154789 -0.1138316 -0.0376398 -0.0335628 -0.0075443 0.0038686 -1.1893805 0.0954316 -0.3879489 -0.1785916 -0.422085 -0.2149627 -1.3812314 0.0131125 -1.0136611 1.2833439 -0.0433556 0.3054358 -0.298314 0.3725177 -0.1220409 0.3956508 -0.0635749 0.3970362 0.0022827 0.0139346 -0.0084347 -0.0132118 0.0427713 -0.0691206 -0.1119125 -0.0550864 -0.0957685 -0.2097334 -0.039317 -0.0182606 -0.028262 0.0087388 0.0608258 0.1724217 0.0627935 -0.0168338 -0.0573419 -0.0281196 -0.0491818 0.1287381 -0.1723418 0.0563281 -0.0106098 -0.0118527 0.0376542 181.5189782|-3.5599603|129.543815|1.9274706|-0.9250888|125.2172236 0.000001654 -0.000001425 0.000002310 0.000001537 0.000000253 0.000000987 0.000000150 0.000001484 0.000002589 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0.000003934 0.000006083 -0.000001279 0.000002070 0.000000525 -0.000000428 0.000002969 0.000000554 -0.000000208 0.000002004 0.000000087 0.000000339 0.000002386 0.000001252 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6743,2.3076,.1073;.3361,1.2637,-.9795;.7043,-1.2524,-1.0653;1.3697,-2.222,-.0643;1.217,.0977,-.7208;2.5614,.3157,-1.2968;1.2351,.0447,.8823;1.3508,3.0769,-.299;-.2508,2.8332,.387;-.6962,.9078,-.8858;.4818,1.638,-2.0067;-.3853,-1.2234,-.9366;.9231,-1.4946,-2.119;.675,-3.0493,.1451;2.2586,-2.6864,-.5211;2.9656,1.2665,-.9277;3.231,-.4942,-.9819;2.5125,.3428,-2.3977;-1.4666,-.4568,1.6033;-2.3907,.1319,.8298;-1.1167,-1.4667,1.3896;-1.1676,.0047,2.5435;-2.8233,1.1163,1.0549;1.7487,-1.4229,1.2194;1.2645,-1.853,2.1131;2.8383,-1.5143,1.4079;1.3149,1.5707,1.321;.7629,1.7855,2.251;2.3405,1.9588,1.4942;-2.729,-.3908,-.3893;-4.0082,-.0605,-.8512;-4.1186,-.4835,-1.8583;-4.7978,-.4773,-.2005;-4.1498,1.0353,-.9118; Gaussian 16 29-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C10H21BNO)] 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 0 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6743,2.3076,.1073;.3361,1.2637,-.9795;.7043,-1.2524,-1.0653;1.3698,-2.222,-.0643;1.217,.0977,-.7208;2.5614,.3157,-1.2968;1.2351,.0447,.8823;1.3508,3.0769,-.299;-.2508,2.8332,.387;-.6962,.9078,-.8858;.4818,1.638,-2.0067;-.3853,-1.2234,-.9366;.9231,-1.4946,-2.119;.675,-3.0493,.1451;2.2586,-2.6864,-.5211;2.9656,1.2665,-.9277;3.231,-.4942,-.9819;2.5125,.3428,-2.3977;-1.4666,-.4568,1.6033;-2.3907,.1319,.8298;-1.1167,-1.4667,1.3896;-1.1676,.0047,2.5435;-2.8233,1.1163,1.0549;1.7487,-1.4229,1.2194;1.2645,-1.853,2.1131;2.8383,-1.5143,1.4079;1.3149,1.5707,1.321;.7629,1.7855,2.251;2.3405,1.9588,1.4942;-2.729,-.3908,-.3893;-4.0082,-.0605,-.8512;-4.1186,-.4835,-1.8583;-4.7978,-.4773,-.2005;-4.1498,1.0353,-.9118; chk=91_TS_OMe.chk Mem=24000MB 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 12 12 1 1 1 12 1 1 12 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "91_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 697 A 697 1020 783 51 50 865.0060294794 34 34 34 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 -0.0306542791 0.000000 1.544402 0.000000 3.748204 2.544285 0.000000 4.585904 3.749172 1.544408 0.000000 2.421519 1.484009 1.484657 2.415691 0.000000 3.082317 2.439535 2.441551 3.062519 1.478812 0.000000 2.456822 2.400112 2.399427 2.460096 1.604089 2.565398 0.000000 1.102068 2.186372 4.443792 5.304113 3.011830 3.175768 3.256234 0.000000 1.100103 2.162206 4.439934 5.327765 3.296103 4.133008 3.198288 1.759278 0.000000 2.196338 1.096003 2.580644 3.839104 2.084134 3.336420 2.756992 3.039668 2.350663 0.000000 2.225780 1.102841 3.047873 4.411438 2.136873 2.564605 3.384090 2.396172 2.773921 1.782462 0.000000 3.831481 2.589982 1.097577 2.199663 2.087878 3.343917 2.746287 4.681122 4.269176 2.154318 3.175583 0.000000 4.413009 3.041548 1.103017 2.224907 2.139312 2.576259 3.387353 4.938977 5.136871 3.148669 3.165505 1.784206 0.000000 5.357001 4.470078 2.166826 1.100401 3.308657 4.118332 3.229477 6.179285 5.959793 4.312940 5.161201 2.372435 2.757663 0.000000 5.276857 4.416954 2.183713 1.101997 2.979324 3.115438 3.236686 5.838575 6.130903 4.667131 4.905531 3.050148 2.399378 1.755930 0.000000 2.721254 2.629967 3.387769 3.932149 2.113420 1.097138 2.786315 2.506040 3.811568 3.679573 2.733398 4.174720 3.635199 5.002351 4.036171 0.000000 3.946329 3.386823 2.639312 2.700279 2.115414 1.097012 2.783795 4.093199 5.006858 4.171074 3.626915 3.689386 2.760447 3.785708 2.442054 1.781441 0.000000 3.676187 2.756061 2.754924 3.650921 2.133205 1.102275 3.532589 3.637167 4.646743 3.591800 2.440127 3.603547 2.445479 4.620509 3.572459 1.794247 1.794789 0.000000 3.803087 3.589063 3.530937 3.733894 3.593151 5.023224 2.840852 4.903428 3.712405 2.941349 4.606138 2.864993 4.543461 3.665209 4.833395 5.387044 5.362143 5.699247 0.000000 3.827487 3.462738 3.884197 4.525671 3.926958 5.392604 3.627202 4.893454 3.474510 2.533143 4.308745 2.996476 4.724641 4.470749 5.602169 5.750316 5.939552 5.873968 1.341211 0.000000 4.370039 3.896004 3.064124 2.977739 3.513882 4.891065 2.841202 5.439120 4.499360 3.315513 4.871242 2.450623 4.058525 2.695100 4.065882 5.431884 5.047031 5.548852 1.089940 2.119445 0.000000 3.824978 4.032083 4.255302 4.265788 4.043527 5.361896 2.921251 4.884641 3.673027 3.577381 5.107979 3.772425 5.325123 4.298147 5.326608 5.542905 5.659044 6.170299 1.089177 2.109198 1.870577 0.000000 3.814458 3.760690 4.748657 5.475273 4.529272 5.930168 4.201001 4.806250 3.164119 2.886943 4.535309 3.922242 5.561069 5.515234 6.539887 6.120821 6.587640 6.402338 2.148485 1.098520 3.113887 2.488518 0.000000 4.038260 3.748099 2.517898 1.558869 2.521766 3.164544 1.590950 4.765649 4.775464 3.980119 4.623972 3.040096 3.439653 2.225292 2.210423 3.650110 2.811643 4.096879 3.379188 4.438899 2.870789 3.506549 5.232348 0.000000 4.656380 4.487750 3.282852 2.210969 3.440708 4.244105 2.262015 5.488965 5.218795 4.523240 5.456341 3.524092 4.260899 2.377298 2.936333 4.676617 3.910533 5.169748 3.109384 4.352854 2.518519 3.090533 5.162026 1.103682 0.000000 4.580567 4.435990 3.277122 2.196549 3.123913 3.277367 2.297171 5.119087 5.430066 4.860075 5.210491 3.996636 4.013370 2.937742 2.330483 3.633735 2.627956 4.247093 4.437177 5.512398 3.955306 4.432128 6.252839 1.109543 1.757437 0.000000 1.557743 2.518848 3.746570 4.038135 2.519544 3.159407 1.589811 2.212297 2.217607 3.058425 3.430998 3.974204 4.624128 4.809981 4.733590 2.806026 3.638504 4.095175 3.453577 4.005331 3.891398 3.179495 4.171549 3.026517 3.514421 3.441711 0.000000 2.208193 3.300150 4.497817 4.667916 3.447708 4.240584 2.264276 2.918196 2.366423 3.569208 4.269502 4.531340 5.466406 5.274248 5.469952 3.901979 4.662713 5.172351 3.227730 3.833964 3.853801 2.642599 3.839170 3.511397 3.675478 3.988355 1.102659 0.000000 2.195845 3.258850 4.420385 4.566220 3.103580 3.246296 2.293533 2.333507 2.950535 3.998867 3.976653 4.844108 5.195173 5.447423 5.064206 2.595258 3.597408 4.217529 4.510144 5.115022 4.867989 4.150424 5.250516 3.444027 4.008745 3.509631 1.110217 1.758355 0.000000 4.371491 3.532811 3.603711 4.500982 3.989870 5.413979 4.185736 5.355136 4.139817 2.462717 4.128056 2.546674 4.188995 4.352081 5.492119 5.955228 5.990280 5.660881 2.359799 1.368959 2.630923 3.346003 2.089493 4.868558 4.934411 5.957086 4.808894 4.888862 5.896460 0.000000 5.334069 4.543524 4.865605 5.849273 5.229206 6.595485 5.523420 6.234368 4.901519 3.450835 4.937645 3.805911 5.289761 5.644309 6.802743 7.099369 7.253389 6.713785 3.555503 2.340799 3.919129 4.426891 2.534215 6.267813 6.308883 7.354706 5.976185 5.982911 7.062952 1.399585 0.000000 5.884287 4.865125 4.947728 6.030157 5.486313 6.751024 6.037492 6.709817 5.567876 3.820199 5.068146 3.915883 5.148655 5.794463 6.878174 7.356226 7.401657 6.704155 4.360799 3.254295 4.530679 5.321878 3.567055 6.691750 6.828288 7.754265 6.621934 6.772273 7.676202 2.024214 1.097871 0.000000 6.147610 5.476751 5.623263 6.410988 6.064490 7.482522 6.151397 7.102562 5.655008 4.383000 5.967428 4.535196 6.119090 6.056884 7.401015 7.989936 8.066707 7.677290 3.788230 2.688233 4.130077 4.576012 2.830905 6.765067 6.632991 7.872182 6.623700 6.484668 7.730559 2.079153 1.104741 1.791542 0.000000 5.092043 4.492272 5.368345 6.464830 5.451393 6.760674 5.761691 5.899176 4.485703 3.456049 4.797254 4.390170 5.795836 6.409367 7.421014 7.119177 7.537954 6.861070 3.968882 2.635144 4.555926 4.679198 2.373673 6.736248 6.841595 7.791986 5.927482 5.890764 6.983295 2.079768 1.106592 1.789822 1.792693 0.000000 C10H21BNO(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 0 160.9241 AuxInfo=1/0/N:6,1,4,27,24,2,3,7,5;19,31,20,30/E:(2,3)(4,5)(6,7);/CRV:9.4;1.3,3.3/rA:34nCCCCN4CBHHHHHHHHHHHC3C3HHHCHHCHHOCHHH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s19;s19;s20;s4s7;s24;s24;s1s7;s27;s27;s20;s30;s31;s31;s31;/rC:.6671,2.309,.11;.3311,1.2653,-.9777;.7069,-1.2495,-1.0668;1.3762,-2.2183,-.0675;1.2157,.1017,-.7212;2.559,.3244,-1.2982;1.2355,.0469,.8818;1.3409,3.0808,-.296;-.2593,2.8314,.3912;-.7001,.9061,-.8834;.4747,1.6412,-2.0045;-.3827,-1.224,-.937;.9254,-1.4899,-2.1209;.6842,-3.0479,.1416;2.266,-2.6795,-.5257;2.9606,1.2761,-.9283;3.2313,-.4838,-.9849;2.509,.3528,-2.399;-1.4639,-.4637,1.6048;-2.3906,.1231,.8329;-1.1111,-1.4722,1.3896;-1.1654,-.0023,2.5452;-2.8259,1.1059,1.0595;1.7539,-1.4195,1.2167;1.272,-1.8521,2.1104;2.844,-1.5078,1.4041;1.3111,1.5726,1.3222;.7593,1.7847,2.253;2.3357,1.9636,1.4949;-2.7284,-.3992,-.3865;-4.0091,-.0723,-.8468;-4.1191,-.4944,-1.8543;-4.7967,-.4922,-.1959;-4.154,1.0232,-.906; 1.0539866 0.5428286 0.4967514 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= 780 780 780 780 780 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -548.192548812604 -548.331590362592 -0.139041549988 -548.475839760533 -0.144249397941 -548.476096616506 -0.000256855974 -548.476154648702 -0.000058032195 -548.476163858030 -0.000009209328 -548.476164276572 -0.000000418543 -548.476164359497 -0.000000082925 -548.476164387392 -0.000000027895 -548.476164399138 -0.000000011746 -548.476164403895 -0.000000004757 -548.476164405659 -0.000000001764 -548.476164406215 -0.000000000556 -548.476164406395 -0.000000000180 -548.476164406450 -0.000000000055 -548.476164406463 -0.000000000013 -548.476164406 16 0.7650 5.452390504955e+02 -3.004160548301e+03 1.045469958199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144484760 LenY= 3143870888 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. 0.7650 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 C C C C N C B H H H H H H H H H H H C C H H H C H H C H H O C H H H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 13 1 1 13 1 1 17 13 1 1 1 0.00702 0.00583 0.01072 0.00766 -0.01675 0.03566 0.07383 -0.00027 -0.00033 0.00053 0.00121 0.00058 0.00156 -0.00030 -0.00028 0.00004 -0.00005 0.00313 -0.00462 0.01664 0.00452 0.00271 -0.00315 -0.01819 0.00887 0.01635 -0.01810 0.00859 0.01662 0.00639 0.00404 -0.00008 0.00016 0.00034 7.89715 6.55190 12.05303 8.61299 -5.41252 40.08458 105.89477 -1.21067 -1.46372 2.38582 5.41930 2.61251 6.96789 -1.32255 -1.25456 0.19477 -0.23369 14.00687 -5.19413 18.70686 20.19866 12.10949 -14.07839 -20.45205 39.65049 73.07556 -20.35022 38.38612 74.28741 -3.87374 4.54272 -0.37889 0.69380 1.51860 2.81790 2.33788 4.30082 3.07333 -1.93132 14.30317 37.78589 -0.43200 -0.52229 0.85132 1.93374 0.93221 2.48631 -0.47192 -0.44766 0.06950 -0.08339 4.99800 -1.85339 6.67507 7.20739 4.32097 -5.02352 -7.29780 14.14828 26.07518 -7.26146 13.69712 26.50760 -1.38225 1.62096 -0.13520 0.24757 0.54187 2.63420 2.18548 4.02046 2.87298 -1.80542 13.37078 35.32269 -0.40384 -0.48824 0.79582 1.80768 0.87144 2.32424 -0.44116 -0.41848 0.06497 -0.07795 4.67219 -1.73257 6.23994 6.73755 4.03929 -4.69605 -6.82207 13.22598 24.37538 -6.78810 12.80423 24.77961 -1.29214 1.51529 -0.12639 0.23143 0.50655 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 -0.001687 -0.005210 -0.007194 -0.003846 0.003951 0.020875 0.408426 -0.002496 -0.001557 0.001678 -0.002043 -0.001078 -0.002285 -0.002940 -0.001470 0.000685 0.003599 -0.000846 -0.045464 0.104215 0.008875 0.007231 0.001668 -0.003051 -0.004871 0.000653 -0.004932 -0.004850 -0.002261 0.000336 0.001954 0.000801 0.003492 0.001535 0.009294 0.003065 0.004473 0.009692 0.005692 -0.017259 -0.201916 0.004390 0.005349 -0.005598 -0.000998 -0.003025 -0.001164 0.005884 0.002710 -0.000708 -0.003896 -0.004031 0.029475 -0.049369 -0.006512 -0.003814 0.011766 0.003940 0.007082 0.003712 0.004919 0.005599 0.006354 -0.001728 -0.002858 -0.001710 -0.002313 -0.001206 -0.007607 0.002145 0.002721 -0.005846 -0.009643 -0.003616 -0.206510 -0.001894 -0.003791 0.003920 0.003041 0.004103 0.003449 -0.002944 -0.001240 0.000023 0.000297 0.004877 0.015989 -0.054846 -0.002364 -0.003416 -0.013435 -0.000889 -0.002211 -0.004365 0.000013 -0.000748 -0.004093 0.001392 0.000904 0.000908 -0.001179 -0.000329 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 -0.003861 -0.004427 -0.002486 -0.000909 -0.000244 0.006992 0.093897 0.001035 -0.002386 -0.003455 -0.000487 0.004165 -0.000044 0.000255 -0.002796 0.005485 -0.003781 0.000562 -0.056895 0.142893 0.008494 -0.003196 -0.005705 -0.005961 -0.002250 -0.005944 0.002963 -0.001169 0.004048 0.060925 -0.002549 0.000463 0.000909 -0.001569 0.000112 0.002753 0.000418 -0.001656 -0.006795 -0.025383 -0.059266 0.000138 0.000436 0.004822 0.000419 0.004626 -0.000275 0.000141 -0.000934 -0.004107 -0.004911 -0.001811 0.068078 -0.146647 -0.000987 -0.007004 -0.010016 0.000635 0.002896 0.002428 0.000104 0.000417 0.001983 -0.064969 0.005254 0.002242 0.001733 0.002283 -0.005369 -0.009342 0.010370 0.006276 -0.000304 -0.004384 -0.008969 -0.002894 -0.001397 -0.005683 -0.003406 0.007137 0.003230 0.002179 0.003173 -0.002303 0.000768 -0.000575 0.026173 -0.085821 -0.004316 -0.003827 0.003168 -0.002782 -0.008704 -0.001909 0.003184 0.009627 0.003151 -0.074924 -0.001737 0.000397 0.000582 -0.001280 0.1388 0.3012 0.9434 0.9538 0.2155 -0.2091 -0.2663 0.9289 -0.2574 -0.0093 -0.0026 0.0119 -1.249 -0.347 1.595 -0.446 -0.124 0.569 -0.416 -0.116 0.532 1 C 13 0.6608 0.6281 0.4109 0.702 -0.3233 -0.6346 -0.2657 0.7078 -0.6545 -0.0077 -0.0057 0.0134 -1.034 -0.759 1.793 -0.369 -0.271 0.64 -0.345 -0.253 0.598 2 C 13 0.7479 0.4848 -0.4534 0.6598 -0.4678 0.5881 -0.0731 0.739 0.6697 -0.0091 -0.0051 0.0141 -1.216 -0.679 1.894 -0.434 -0.242 0.676 -0.406 -0.226 0.632 3 C 13 0.2708 -0.303 0.9137 0.9585 0.1724 -0.2269 -0.0888 0.9373 0.3372 -0.0084 -0.0036 0.012 -1.13 -0.485 1.615 -0.403 -0.173 0.576 -0.377 -0.162 0.539 4 C 13 0.3826 0.0206 0.9237 0.0852 0.9947 -0.0575 0.92 -0.1007 -0.3789 -0.0125 0.0057 0.0068 -0.481 0.219 0.261 -0.172 0.078 0.093 -0.16 0.073 0.087 5 N 14 0.5324 -0.0051 0.8465 -0.1223 0.989 0.0828 0.8376 0.1476 -0.5259 -0.0196 -0.0185 0.038 -2.624 -2.481 5.105 -0.936 -0.885 1.822 -0.875 -0.828 1.703 6 C 13 -0.1473 0.989 0.0145 0.0951 -4.0E-4 0.9955 0.9845 0.148 -0.094 -0.216 -0.2122 0.4282 -36.988 -36.327 73.315 -13.198 -12.962 26.161 -12.338 -12.117 24.455 7 B 11 -0.5491 0.3558 0.7562 0.8282 0.1102 0.5495 0.1122 0.928 -0.3552 -0.0034 -0.0023 0.0056 -1.791 -1.209 3.0 -0.639 -0.431 1.07 -0.597 -0.403 1.001 8 H 1 -0.0427 0.1369 0.9897 0.9547 0.2977 0.0 -0.2946 0.9448 -0.1435 -0.004 -0.0023 0.0063 -2.136 -1.228 3.364 -0.762 -0.438 1.2 -0.713 -0.41 1.122 9 H 1 0.1381 0.9188 0.3697 0.8201 0.1032 -0.5628 0.5553 -0.3809 0.7393 -0.0084 -0.0021 0.0105 -4.484 -1.102 5.586 -1.6 -0.393 1.993 -1.496 -0.368 1.863 10 H 1 0.2332 0.8536 0.4658 0.9687 -0.1619 -0.1883 0.0853 -0.4951 0.8646 -0.003 -0.002 0.005 -1.595 -1.09 2.685 -0.569 -0.389 0.958 -0.532 -0.364 0.896 11 H 1 -0.2469 0.8694 -0.4281 0.8638 -0.0028 -0.5038 0.4392 0.4942 0.7503 -0.0077 -0.0038 0.0115 -4.12 -2.022 6.142 -1.47 -0.722 2.192 -1.374 -0.674 2.049 12 H 1 -0.1561 0.8758 -0.4567 0.9871 0.1551 -0.0401 -0.0357 0.457 0.8887 -0.0028 -0.0023 0.0051 -1.515 -1.217 2.733 -0.541 -0.434 0.975 -0.505 -0.406 0.911 13 H 1 -0.1522 -0.2204 0.9635 0.9879 -0.0636 0.1416 0.03 0.9733 0.2274 -0.0035 -0.0029 0.0064 -1.849 -1.566 3.415 -0.66 -0.559 1.219 -0.617 -0.522 1.139 14 H 1 -0.5406 -0.5716 0.6172 0.7515 0.0016 0.6598 -0.3781 0.8205 0.4287 -0.0034 -0.0023 0.0057 -1.793 -1.225 3.018 -0.64 -0.437 1.077 -0.598 -0.409 1.007 15 H 1 0.712 -0.6591 0.2419 0.1946 0.5164 0.834 0.6746 0.5467 -0.4959 -0.0058 -0.0024 0.0081 -3.088 -1.26 4.348 -1.102 -0.449 1.551 -1.03 -0.42 1.45 16 H 1 0.48 0.831 0.281 0.3581 -0.478 0.8021 0.8008 -0.2844 -0.527 -0.0058 -0.0024 0.0082 -3.106 -1.255 4.361 -1.108 -0.448 1.556 -1.036 -0.419 1.455 17 H 1 -0.1506 0.988 0.0328 0.9476 0.1349 0.2896 -0.2817 -0.0747 0.9566 -0.0041 -0.0013 0.0055 -2.207 -0.704 2.911 -0.787 -0.251 1.039 -0.736 -0.235 0.971 18 H 1 0.783 0.3931 -0.482 0.0636 0.7203 0.6907 0.6188 -0.5715 0.539 -0.1159 0.0496 0.0664 -15.558 6.649 8.909 -5.551 2.373 3.179 -5.19 2.218 2.972 19 C 13 0.4807 0.0683 0.8742 -0.4291 0.8878 0.1665 0.7648 0.4552 -0.4561 -0.1422 -0.1345 0.2767 -19.08 -18.052 37.132 -6.808 -6.442 13.25 -6.364 -6.022 12.386 20 C 13 -0.3406 0.8663 0.3655 0.3061 -0.2655 0.9142 0.889 0.4232 -0.1747 -0.0117 -0.0014 0.0131 -6.228 -0.769 6.997 -2.222 -0.274 2.497 -2.077 -0.256 2.334 21 H 1 0.3867 0.5927 0.7065 -0.1881 0.8007 -0.5688 0.9028 -0.0871 -0.4211 -0.0105 -3.0E-4 0.0108 -5.582 -0.184 5.766 -1.992 -0.066 2.057 -1.862 -0.061 1.923 22 H 1 0.4437 -0.0102 0.8961 0.7429 0.5635 -0.3614 -0.5013 0.8261 0.2576 -0.0184 0.0022 0.0162 -9.833 1.181 8.652 -3.509 0.421 3.087 -3.28 0.394 2.886 23 H 1 0.8409 0.5174 0.1586 -0.2828 0.1703 0.9439 -0.4614 0.8386 -0.2895 -0.0066 -0.0016 0.0082 -0.886 -0.212 1.098 -0.316 -0.076 0.392 -0.295 -0.071 0.366 24 C 13 -0.4461 0.3946 0.8033 0.8748 0.382 0.2982 -0.1892 0.8357 -0.5156 -0.0081 -0.0049 0.013 -4.319 -2.596 6.915 -1.541 -0.926 2.468 -1.441 -0.866 2.307 25 H 1 -0.4725 -0.1254 0.8724 0.6383 0.6339 0.4368 -0.6077 0.7632 -0.2195 -0.0054 -0.0036 0.009 -2.884 -1.914 4.799 -1.029 -0.683 1.712 -0.962 -0.639 1.601 26 H 1 0.9418 -0.3022 0.147 -0.2521 -0.3461 0.9037 0.2222 0.8882 0.4022 -0.0059 -0.0012 0.0071 -0.787 -0.166 0.953 -0.281 -0.059 0.34 -0.263 -0.055 0.318 27 C 13 -0.3073 -0.5662 0.7649 0.9508 -0.1485 0.272 -0.0404 0.8108 0.5839 -0.008 -0.0045 0.0126 -4.291 -2.427 6.718 -1.531 -0.866 2.397 -1.431 -0.81 2.241 28 H 1 -0.4561 -0.0805 0.8863 0.8103 -0.4493 0.3762 0.3679 0.8898 0.2701 -0.0054 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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)|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) GINC-NODO01 CECILIA 2024-11-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-548.4761644 S2=0.764978 S2-1=0. 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