Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 80 81 422 (5D, 7F) def2SVP 123 123 C1[X(C18H20BN4)] C1[X(C18H20BN4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 283.0303999999999 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.019,1.392,-.117;4.6315,.3185,-.7664;3.8319,-.7417,-1.195;2.4678,-.7081,-.9638;2.6516,1.3771,.0919;4.5974,2.248,.2325;5.7095,.31,-.937;4.2593,-1.601,-1.7131;1.7803,-1.4969,-1.2845;2.1029,2.1862,.5855;1.8889,.339,-.3288;-.6104,-.5424,-.8889;-.4131,1.6595,.2017;-1.8509,.1505,-.9371;-1.7308,1.4675,-.2932;-1.506,-2.3091,-2.0465;-2.9458,-.4506,-1.5449;-.9403,3.7752,.9049;-2.672,2.4788,-.1438;-2.7652,-1.7143,-2.1133;-1.343,-3.2939,-2.4987;-3.9197,.0453,-1.5882;-2.2622,3.6626,.4733;-.5992,4.7038,1.3766;-3.698,2.3645,-.505;-3.5882,-2.2325,-2.6087;-2.9549,4.4946,.6129;.3965,.3014,.0117;-.0333,2.8028,.7864;-.4521,-1.7515,-1.4432;.3482,-.2923,1.1966;-.39,-2.3879,2.3369;-1.8066,-2.3228,2.0576;-2.2498,-3.3269,2.1384;-2.3003,-1.6699,2.7916;-2.0225,-1.9282,1.0459;.2502,-1.2053,2.6377;-.3241,-.4893,3.2324;1.3141,-1.2911,2.8792;.3472,-3.354,1.5539;1.3722,-3.4418,1.9433;-.1322,-4.3419,1.632;.3946,-3.0707,.4838; /usr/local/CompChem/Gaussian/g16/g16 Output=23_TMA_TS.log chk=23_TMA_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 37 33 37 40 34 35 36 38 39 41 42 43 1.3962 1.3834 1.0906 1.3954 1.0914 1.384 1.0907 1.0944 1.3546 1.0952 1.3551 1.5312 1.4218 1.5928 1.3395 1.4206 1.5925 1.3391 1.4709 1.3891 1.3896 1.3942 1.0958 1.3362 1.3974 1.0937 1.3951 1.096 1.3351 1.3964 1.0937 1.0915 1.0916 1.3262 1.7088 1.4453 1.378 1.4457 1.1006 1.0995 1.1072 1.0937 1.0944 1.1 1.1008 1.108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 119.7092 121.3239 118.9669 118.4021 120.7986 120.7991 119.6765 121.334 118.9894 123.5592 121.2175 115.2161 123.7311 121.18 115.084 119.8136 120.1193 119.8907 108.2139 121.9349 129.608 108.3416 122.0469 129.4959 110.5037 119.4515 130.0444 110.4448 119.499 130.0449 119.8668 123.771 116.3602 117.8657 121.5313 120.6016 119.7687 123.8808 116.35 117.7548 121.5904 120.6509 118.8886 120.0172 121.0932 118.8966 120.0092 121.0924 120.2251 120.0691 104.1926 101.4143 104.1847 104.8727 117.8984 118.0595 117.3139 115.1629 117.0569 109.8408 109.7489 112.5666 108.1796 108.2806 108.1082 107.5248 97.9841 99.9156 115.8836 115.6317 116.2218 109.6785 109.8327 111.9639 108.0043 108.8069 108.4606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 28 28 31 31 37 37 21 21 -1 -2 174.2244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9278 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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 0.3942 -179.7552 -179.6393 0.2114 -179.4678 -0.3142 0.5649 179.7185 -0.2974 179.5766 179.852 -0.2741 179.0966 0.1152 -0.7803 -179.7617 -0.0248 -175.1944 -179.0866 5.7438 0.1252 175.3059 179.348 -5.4713 -28.466 -155.4762 87.6297 156.3681 29.358 -87.5361 7.0516 -173.1576 -178.1066 1.6843 -145.1464 -9.9765 98.7539 40.5372 175.707 -75.5626 -0.4581 173.1777 -6.1858 174.9107 177.3785 -1.525 144.9177 9.6579 -98.5385 -38.9979 -174.2577 77.5459 0.4493 -175.165 -0.5632 178.1901 179.6747 -1.572 -1.3564 179.0809 178.3878 -1.175 1.1816 -179.5283 -177.4762 1.8139 -179.1824 0.451 1.3418 -179.0248 -1.0696 179.4377 -0.0542 -179.6835 179.5128 -0.1165 179.0281 -0.4869 -1.2356 179.2494 0.9437 -179.3117 0.103 179.6125 -179.1941 0.3154 -112.6506 126.981 7.7376 12.9767 -107.3916 133.365 118.834 -1.5344 -120.7778 -162.7917 -43.9785 76.4734 53.2835 172.0967 -67.4514 -71.4888 36.8792 177.9139 71.7511 -179.8808 -38.8461 -171.1694 -52.6182 67.9401 44.8098 163.361 -76.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 445 A 422 A 715 445 1850.0524356683 43 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 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03399 0.00116 0.00232 0.00358 0.00673 0.00746 0.00786 0.01000 0.01054 0.01402 0.01510 0.01599 0.01706 0.01765 0.01776 0.01921 0.01943 0.02045 0.02171 0.02312 0.02408 0.02415 0.02431 0.02606 0.02736 0.02835 0.02856 0.02865 0.02986 0.03012 0.03044 0.03067 0.03221 0.03450 0.03629 0.03825 0.03844 0.04175 0.05167 0.05537 0.06055 0.06117 0.06124 0.06327 0.08965 0.09430 0.10703 0.10780 0.11003 0.11478 0.11723 0.11919 0.12027 0.12361 0.12870 0.13109 0.13143 0.13309 0.13389 0.13524 0.14459 0.16048 0.16771 0.16854 0.17263 0.17570 0.18126 0.18787 0.19189 0.19571 0.20093 0.20300 0.20500 0.20587 0.20966 0.21407 0.21828 0.22669 0.23077 0.26144 0.26912 0.28420 0.28839 0.30458 0.31818 0.32154 0.32484 0.34175 0.34238 0.34470 0.34644 0.35178 0.35384 0.35615 0.35756 0.35851 0.35997 0.36045 0.36138 0.36576 0.36613 0.36705 0.36900 0.36989 0.37339 0.38415 0.39451 0.40205 0.40569 0.44766 0.44938 0.45430 0.45490 0.46389 0.46964 0.47102 0.49637 0.50376 0.51870 0.52186 0.54624 0.56534 0.56817 2.563318308e-11 0.00000000e+00 Linear search 1 2 0.00007917 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.63748 2.61526 2.06089 2.63621 2.06255 2.61619 2.06096 2.06830 2.55713 2.06992 2.55808 2.90282 2.68644 3.01208 2.53107 2.68434 3.01168 2.53037 2.77974 2.62510 2.62599 2.63448 2.07082 2.52527 2.64066 2.06675 2.63616 2.07108 2.52315 2.63888 2.06688 2.06267 2.06277 2.48695 3.27127 2.73094 2.60493 2.73169 2.07994 2.07775 2.09240 2.06653 2.06780 2.07876 2.08031 2.09394 2.08829 2.11786 2.07704 2.06756 2.10782 2.10780 2.08769 2.11800 2.07749 2.15646 2.11542 2.01119 2.15964 2.11471 2.00875 2.09268 2.09579 2.09174 1.88946 2.12797 2.26139 1.89169 2.12990 2.25952 1.92851 2.08500 2.26967 1.92744 2.08582 2.26971 2.09214 2.16013 2.03088 2.05710 2.12118 2.10488 2.09043 2.16200 2.03075 2.05518 2.12219 2.10574 2.07495 2.09471 2.11350 2.07510 2.09458 2.11347 2.09147 2.08839 1.82224 1.76776 1.82673 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0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 2.63748 2.61526 2.06089 2.63621 2.06255 2.61619 2.06096 2.06830 2.55713 2.06992 2.55808 2.90282 2.68644 3.01208 2.53107 2.68434 3.01168 2.53037 2.77974 2.62510 2.62599 2.63448 2.07082 2.52527 2.64066 2.06675 2.63616 2.07108 2.52315 2.63888 2.06689 2.06267 2.06277 2.48694 3.27130 2.73094 2.60493 2.73169 2.07995 2.07775 2.09240 2.06653 2.06780 2.07876 2.08031 2.09394 2.08829 2.11786 2.07704 2.06756 2.10782 2.10780 2.08769 2.11800 2.07749 2.15646 2.11542 2.01119 2.15964 2.11471 2.00875 2.09268 2.09579 2.09174 1.88946 2.12797 2.26139 1.89169 2.12990 2.25952 1.92851 2.08500 2.26967 1.92744 2.08582 2.26971 2.09214 2.16013 2.03088 2.05710 2.12118 2.10488 2.09043 2.16200 2.03075 2.05518 2.12219 2.10574 2.07495 2.09471 2.11350 2.07510 2.09458 2.11347 2.09147 2.08839 1.82225 1.76776 1.82671 1.83910 2.05792 2.06070 2.04759 2.00983 2.04337 1.91727 1.91542 1.96509 1.88795 1.88964 1.88662 1.86772 1.70777 1.74642 2.02390 2.01946 2.03178 1.91410 1.91699 1.95495 1.88475 1.89897 1.89259 3.03996 3.12678 0.00669 -3.13733 -3.13546 0.00371 -3.13175 -0.00531 0.01039 3.13682 -0.00508 3.13447 3.13893 -0.00470 3.12596 0.00202 -0.01364 -3.13758 -0.00048 -3.05906 -3.12581 0.09879 0.00214 3.06092 3.12981 -0.09459 -0.50651 -2.70354 1.52947 2.71805 0.52101 -1.52916 0.12631 -3.01995 -3.10655 0.03038 -2.51936 -0.17868 1.73015 0.72275 3.06343 -1.31092 -0.00873 3.02035 -0.11113 3.05052 3.09348 -0.02805 2.51559 0.17310 -1.72613 -0.69520 -3.03770 1.34625 0.00891 -3.05520 -0.00987 3.10892 3.13703 -0.02737 -0.02418 3.12529 3.11170 -0.02201 0.02129 -3.13298 -3.09575 0.03317 -3.12688 0.00817 0.02380 -3.12434 -0.01861 3.13177 -0.00108 -3.13605 3.13271 -0.00226 3.12387 -0.00887 -0.02231 3.12814 0.01649 -3.12954 0.00215 3.13480 -3.12689 0.00575 -1.97765 2.20779 0.12311 0.21302 -1.88473 2.31378 2.06303 -0.03471 -2.11939 -2.84140 -0.76782 1.33442 0.92928 3.00286 -1.17808 -1.24420 0.63947 3.11054 1.25619 3.13986 -0.67226 -2.98689 -0.91818 1.18602 0.78222 2.85092 -1.32807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000370 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.503361e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 37 33 37 40 34 35 36 38 39 41 42 43 1.3957 1.3839 1.0906 1.395 1.0915 1.3844 1.0906 1.0945 1.3532 1.0954 1.3537 1.5361 1.4216 1.5939 1.3394 1.4205 1.5937 1.339 1.471 1.3891 1.3896 1.3941 1.0958 1.3363 1.3974 1.0937 1.395 1.096 1.3352 1.3964 1.0937 1.0915 1.0916 1.316 1.7311 1.4452 1.3785 1.4455 1.1007 1.0995 1.1073 1.0936 1.0942 1.1 1.1009 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 119.6502 121.3443 119.0055 118.4626 120.7689 120.7683 119.6159 121.3527 119.0313 123.556 121.2045 115.2324 123.7381 121.164 115.0928 119.9019 120.0797 119.8476 108.2583 121.9239 129.5681 108.386 122.0345 129.4609 110.4953 119.4616 130.0425 110.4344 119.5084 130.0449 119.871 123.7662 116.3609 117.8629 121.5346 120.601 119.7726 123.8737 116.3532 117.7533 121.5925 120.6502 118.8861 120.018 121.0948 118.8945 120.0108 121.0928 119.8323 119.656 104.4069 101.2852 104.6639 105.3719 117.9104 118.0692 117.3174 115.1549 117.0759 109.8515 109.7452 112.5911 108.1714 108.2685 108.0954 107.0113 97.8483 100.0633 115.9605 115.7067 116.4127 109.6697 109.8357 112.0109 107.9881 108.8028 108.4373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 28 31 37 21 -1 174.1795 -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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 0.383 -179.7557 -179.6486 0.2127 -179.4358 -0.3045 0.595 179.7263 -0.2912 179.5919 179.8475 -0.2695 179.1042 0.1158 -0.7816 -179.77 -0.0276 -175.2715 -179.0956 5.6604 0.1229 175.3779 179.3252 -5.4197 -29.0211 -154.9018 87.6332 155.7323 29.8517 -87.6134 7.2362 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0366422879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 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0.2849037 0.2467712 0.1858762 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= 445 445 445 445 445 MxSgAt= 43 MxSgA2= 43. 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= 445 445 445 445 445 MxSgAt= 43 MxSgA2= 43. 1 0.7713 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 12962 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 5.50D-14 1.00D-09 XBig12= 1.98D-01 1.21D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.50D-14 1.00D-09 XBig12= 2.42D-02 5.01D-02. 126 vectors produced by pass 2 Test12= 5.50D-14 1.00D-09 XBig12= 9.22D-04 6.23D-03. 126 vectors produced by pass 3 Test12= 5.50D-14 1.00D-09 XBig12= 1.81D-05 9.04D-04. 126 vectors produced by pass 4 Test12= 5.50D-14 1.00D-09 XBig12= 2.90D-07 1.02D-04. 126 vectors produced by pass 5 Test12= 5.50D-14 1.00D-09 XBig12= 2.90D-09 5.87D-06. 126 vectors produced by pass 6 Test12= 5.50D-14 1.00D-09 XBig12= 2.45D-11 3.94D-07. 85 vectors produced by pass 7 Test12= 5.50D-14 1.00D-09 XBig12= 2.02D-13 3.23D-08. 25 vectors produced by pass 8 Test12= 5.50D-14 1.00D-09 XBig12= 1.87D-15 2.98D-09. 7 vectors produced by pass 9 Test12= 5.50D-14 1.00D-09 XBig12= 3.04D-15 2.69D-09. 6 vectors produced by pass 10 Test12= 5.50D-14 1.00D-09 XBig12= 3.26D-15 3.34D-09. 2 vectors produced by pass 11 Test12= 5.50D-14 1.00D-09 XBig12= 7.47D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1007 with 132 vectors. 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0.000000030 0.000000369 0.000000247 0.000000337 -0.000000627 0.000001011 0.001855161 0.000273911 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7690 0.7689 0.7689 0.7684 0.7687 0.7690 0.7689 0.7689 0.7689 open 1 1 1 -940.785256747218 -940.785261785487 -0.000005038269 -940.785262064650 -0.000000279163 -940.785262070048 -0.000000005397 -940.785262075473 -0.000000005426 -940.785262075639 -0.000000000166 -940.785262075728 -0.000000000089 -940.785262075697 0.000000000030 -940.785262076 8 0.7689 9.304166888253e+02 -5.878409715111e+03 2.158098948766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 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0.62824 0.63494 0.63744 0.64906 0.65586 0.65791 0.66495 0.67138 0.68949 0.69445 0.70420 0.71124 0.71348 0.71888 0.72379 0.72930 0.73390 0.73901 0.74078 0.74543 0.74592 0.75365 0.75513 0.75887 0.76255 0.76595 0.77194 0.77526 0.77960 0.78345 0.79479 0.79512 0.80104 0.80688 0.81319 0.81622 0.82011 0.82500 0.82748 0.83747 0.84190 0.84907 0.85727 0.86864 0.87114 0.88086 0.88623 0.89771 0.89907 0.91438 0.93220 0.93718 0.95212 0.96989 0.98436 0.98855 1.00465 1.01603 1.02354 1.03445 1.05464 1.06649 1.08807 1.09688 1.10056 1.11285 1.14002 1.14199 1.15565 1.17011 1.17436 1.18471 1.18714 1.19961 1.21679 1.23529 1.25063 1.27394 1.28088 1.28769 1.30516 1.31340 1.31658 1.32158 1.32351 1.33097 1.34746 1.35001 1.35415 1.35720 1.36211 1.36300 1.37788 1.38089 1.38750 1.39768 1.40536 1.41974 1.42836 1.43700 1.45541 1.46993 1.48844 1.49570 1.51735 1.52985 1.57200 1.59123 1.59461 1.59836 1.60475 1.63526 1.64155 1.65929 1.68531 1.69271 1.70897 1.72549 1.72826 1.74842 1.76703 1.77499 1.77636 1.78581 1.79138 1.80034 1.80200 1.80883 1.81805 1.82888 1.83331 1.83678 1.83983 1.84599 1.85051 1.85895 1.86243 1.87137 1.87454 1.87834 1.89251 1.89346 1.90512 1.91469 1.92236 1.92742 1.93049 1.93684 1.93818 1.94729 1.96540 1.97283 1.99665 2.00454 2.00746 2.01971 2.03223 2.03734 2.04594 2.04894 2.05202 2.05331 2.05699 2.07501 2.07724 2.08129 2.09505 2.10285 2.10785 2.11719 2.12346 2.13364 2.14860 2.16195 2.16530 2.19849 2.20175 2.20813 2.22781 2.24834 2.25185 2.26090 2.27301 2.27405 2.28934 2.29535 2.30230 2.31995 2.34513 2.35007 2.37482 2.37943 2.38439 2.39342 2.40748 2.41315 2.41680 2.42399 2.44502 2.46470 2.48331 2.48555 2.49275 2.49980 2.50997 2.52013 2.52956 2.53579 2.54344 2.55009 2.56844 2.60411 2.65291 2.66548 2.66914 2.67915 2.70159 2.70739 2.72776 2.73649 2.73983 2.74913 2.75952 2.76765 2.77764 2.78786 2.79176 2.79641 2.80859 2.81466 2.81798 2.84713 2.86657 2.87104 2.91954 2.93355 2.93870 2.95682 2.96524 2.96769 2.99106 2.99878 3.01691 3.03448 3.04162 3.07189 3.09152 3.09883 3.12697 3.15443 3.17874 3.19058 3.19255 3.19447 3.20618 3.23761 3.27962 3.29635 3.35047 3.41360 3.46285 3.51327 3.64641 3.74238 3.76763 2-A. 8.00634191e-01 -3.92125995e-01 -2.12450082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0350 -0.9967 -0.5400 2.3294 -106.3931 -129.4803 -138.9831 -0.2059 -1.4879 2.5769 18.5591 -4.5282 -14.0309 -0.2059 -1.4879 2.5769 67.7890 -10.3180 2.2570 -7.7470 9.1330 -23.5608 -2.8442 -8.7229 3.6543 2.2150 -3575.9227 -3277.3117 -1721.6149 28.8419 -39.8385 -21.7658 58.8359 -5.8669 42.4367 -1165.6020 -946.6078 -862.0287 35.4534 -1.7472 11.5982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -940.7852621 0.768893 0. 0.750204 9.267E-9 3.598E-7 13.7926969,-3.352761,-10.4399358,0.0598939,-1.1997666,1.8737406 C01 [X(C18H20B1N4)] 0.8048068 -0.3830476 -0.2132451 -0.000000111 -0.000000356 -0.000000405 0.000000062 -0.000000449 -0.000000620 -0.000000357 -0.000000314 -0.000000564 -0.000000308 -0.000000207 -0.000000510 0.000000653 -0.000000044 -0.000000226 0.000000221 -0.000000472 -0.000000456 -0.000000109 -0.000000468 -0.000000718 -0.000000391 -0.000000274 -0.000000639 -0.000000077 -0.000000091 -0.000000249 0.000000175 -0.000000236 -0.000000102 -0.000000553 -0.000000096 0.000000235 -0.000000066 0.000000359 -0.000000184 0.000000025 0.000000029 -0.000000061 0.000000029 0.000000401 0.000000097 0.000000108 0.000000140 0.000000242 -0.000000350 0.000000264 0.000000456 -0.000000332 0.000000510 0.000000429 0.000000448 -0.000000005 0.000000358 0.000000163 0.000000312 0.000000595 -0.000000590 0.000000237 0.000000401 -0.000000637 0.000000286 -0.000000010 -0.000000216 0.000000502 0.000000508 0.000000460 0.000000217 0.000000567 0.000000625 -0.000000012 0.000000381 0.000000146 0.000000399 0.000000628 -0.000000563 0.000000492 0.000000331 0.000000500 0.000000261 0.000000685 0.000000509 0.000000054 -0.000000096 0.000000368 -0.000000205 0.000000229 -0.000000651 0.000000119 0.000000079 0.000000406 -0.000000422 0.000000620 -0.000000124 0.000000545 -0.000000426 0.000000046 -0.000000129 0.000000060 0.000000005 0.000000062 0.000000028 0.000000186 0.000000024 0.000000279 0.000000022 -0.000000428 0.000000307 0.000000020 -0.000000057 -0.000000861 0.000000665 0.000000027 0.000000068 0.000000213 -0.000000545 -0.000000276 0.000000002 -0.000000364 -0.000000137 -0.000000098 -0.000000192 -0.000000370 -0.000000204 -0.000000131 -0.000000182 -0.000000317 0.000000257 -0.000000493 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0163,1.4039,-.1273;4.629,.3346,-.7824;3.8329,-.7295,-1.2067;2.47,-.703,-.9652;2.6499,1.3807,.0911;4.5927,2.2624,.2192;5.7058,.3321,-.9608;4.2613,-1.5857,-1.7289;1.784,-1.495,-1.2816;2.0997,2.1862,.5894;1.8915,.3396,-.3253;-.6064,-.5457,-.885;-.4124,1.655,.2077;-1.8459,.1483,-.9393;-1.7277,1.4649,-.2939;-1.4969,-2.3093,-2.0515;-2.938,-.4508,-1.5541;-.9398,3.7726,.9057;-2.6683,2.4776,-.1498;-2.7552,-1.7136,-2.1238;-1.3319,-3.2932,-2.5049;-3.9112,.0459,-1.6019;-2.2598,3.6612,.4684;-.5994,4.7013,1.3777;-3.6927,2.3645,-.516;-3.576,-2.2303,-2.6246;-2.952,4.4943,.6041;.3967,.2941,.0256;-.0337,2.7985,.7925;-.446,-1.7536,-1.4411;.3541,-.297,1.2007;-.3977,-2.3967,2.3492;-1.813,-2.3137,2.0691;-2.2676,-3.3135,2.1414;-2.3002,-1.6613,2.8079;-2.024,-1.9086,1.0605;.2556,-1.2233,2.6598;-.3116,-.503,3.256;1.3194,-1.3207,2.8966;.3291,-3.3653,1.5598;1.3526,-3.4678,1.9498;-.1615,-4.3483,1.6301;.3813,-3.0754,.4916; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 123 C1[X(C18H20BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0163,1.4039,-.1273;4.629,.3346,-.7824;3.8329,-.7295,-1.2067;2.47,-.703,-.9652;2.6499,1.3807,.0911;4.5927,2.2624,.2192;5.7058,.3321,-.9608;4.2613,-1.5857,-1.7289;1.784,-1.495,-1.2816;2.0997,2.1862,.5894;1.8915,.3396,-.3253;-.6064,-.5457,-.885;-.4124,1.655,.2077;-1.8459,.1483,-.9393;-1.7277,1.4649,-.2939;-1.4969,-2.3093,-2.0515;-2.938,-.4508,-1.5541;-.9398,3.7726,.9057;-2.6683,2.4776,-.1498;-2.7552,-1.7136,-2.1238;-1.3319,-3.2932,-2.5049;-3.9112,.0459,-1.6019;-2.2598,3.6612,.4684;-.5994,4.7013,1.3777;-3.6927,2.3645,-.516;-3.576,-2.2303,-2.6246;-2.952,4.4943,.6041;.3967,.2941,.0256;-.0337,2.7985,.7925;-.446,-1.7536,-1.4411;.3541,-.297,1.2007;-.3977,-2.3967,2.3492;-1.813,-2.3137,2.0691;-2.2676,-3.3135,2.1414;-2.3002,-1.6613,2.8079;-2.024,-1.9086,1.0605;.2556,-1.2233,2.6598;-.3116,-.503,3.256;1.3194,-1.3207,2.8966;.3291,-3.3653,1.5598;1.3526,-3.4678,1.9498;-.1615,-4.3483,1.6301;.3813,-3.0754,.4916; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_TMA_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 37 33 37 40 34 35 36 38 39 41 42 43 1.3957 1.3839 1.0906 1.395 1.0915 1.3844 1.0906 1.0945 1.3532 1.0954 1.3537 1.5361 1.4216 1.5939 1.3394 1.4205 1.5937 1.339 1.471 1.3891 1.3896 1.3941 1.0958 1.3363 1.3974 1.0937 1.395 1.096 1.3352 1.3964 1.0937 1.0915 1.0916 1.316 1.7311 1.4452 1.3785 1.4455 1.1007 1.0995 1.1073 1.0936 1.0942 1.1 1.1009 1.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 119.6502 121.3443 119.0055 118.4626 120.7689 120.7683 119.6159 121.3527 119.0313 123.556 121.2045 115.2324 123.7381 121.164 115.0928 119.9019 120.0797 119.8476 108.2583 121.9239 129.5681 108.386 122.0345 129.4609 110.4953 119.4616 130.0425 110.4344 119.5084 130.0449 119.871 123.7662 116.3609 117.8629 121.5346 120.601 119.7726 123.8737 116.3532 117.7533 121.5925 120.6502 118.8861 120.018 121.0948 118.8945 120.0108 121.0928 119.8323 119.656 104.4069 101.2852 104.6639 105.3719 117.9104 118.0692 117.3174 115.1549 117.0759 109.8515 109.7452 112.5911 108.1714 108.2685 108.0954 107.0113 97.8483 100.0633 115.9605 115.7067 116.4127 109.6697 109.8357 112.0109 107.9881 108.8028 108.4373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 28 28 31 31 37 37 21 21 -1 -2 174.1795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1514 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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 0.383 -179.7557 -179.6486 0.2127 -179.4358 -0.3045 0.595 179.7263 -0.2912 179.5919 179.8475 -0.2695 179.1042 0.1158 -0.7816 -179.77 -0.0276 -175.2715 -179.0956 5.6604 0.1229 175.3779 179.3252 -5.4197 -29.0211 -154.9018 87.6332 155.7323 29.8517 -87.6134 7.2362 -173.0317 -177.992 1.7401 -144.348 -10.2368 99.1308 41.41 175.5213 -75.1111 -0.5 173.0547 -6.3676 174.7818 177.2432 -1.6074 144.1323 9.9174 -98.9015 -39.8329 -174.0479 77.1332 0.5106 -175.0497 -0.5648 178.1285 179.7398 -1.5669 -1.3856 179.066 178.2866 -1.2617 1.2198 -179.5063 -177.3732 1.9007 -179.157 0.4678 1.3634 -179.0117 -1.0664 179.4373 -0.0615 -179.6822 179.4912 -0.1294 178.9843 -0.5085 -1.2783 179.2289 0.9449 -179.3095 0.1235 179.6106 -179.1576 0.3295 -113.3156 126.4929 7.0495 12.2008 -107.9907 132.5659 118.1996 -1.9919 -121.4353 -162.8041 -43.9967 76.4526 53.2421 172.0496 -67.5011 -71.285 36.6407 178.2222 71.9745 179.9003 -38.5183 -171.1366 -52.6088 67.9531 44.8195 163.3473 -76.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03237 0.00117 0.00243 0.00367 0.00662 0.00753 0.00785 0.00984 0.01045 0.01388 0.01501 0.01593 0.01714 0.01767 0.01774 0.01908 0.01923 0.01940 0.02171 0.02318 0.02404 0.02434 0.02443 0.02608 0.02709 0.02820 0.02853 0.02864 0.02992 0.03004 0.03042 0.03068 0.03207 0.03374 0.03484 0.03823 0.03844 0.04210 0.04936 0.05476 0.06052 0.06107 0.06124 0.06320 0.08862 0.09319 0.10700 0.10784 0.10996 0.11475 0.11722 0.11910 0.12034 0.12835 0.12876 0.13109 0.13145 0.13288 0.13452 0.13514 0.14440 0.16051 0.16723 0.16834 0.17239 0.17603 0.18209 0.18743 0.19190 0.19567 0.20084 0.20263 0.20481 0.20619 0.20955 0.21391 0.21824 0.22647 0.23061 0.26086 0.26848 0.28297 0.28643 0.30395 0.31734 0.31802 0.32487 0.34147 0.34215 0.34453 0.34630 0.35183 0.35388 0.35558 0.35778 0.35793 0.36000 0.36041 0.36172 0.36576 0.36612 0.36697 0.36911 0.36998 0.37336 0.38430 0.39473 0.40049 0.40568 0.44874 0.44938 0.45445 0.45488 0.46567 0.46990 0.47131 0.49847 0.50734 0.51877 0.52205 0.54751 0.56545 0.56847 R35 R34 A66 R12 D38 1 0.91005 -0.25954 -0.11320 0.11093 0.07162 D50 D26 D28 D106 D36 Angle between quadratic step and forces= 73.50 degrees. 1 2 0.00009531 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.63748 2.61526 2.06089 2.63621 2.06255 2.61619 2.06096 2.06830 2.55713 2.06992 2.55808 2.90282 2.68644 3.01208 2.53107 2.68434 3.01168 2.53037 2.77974 2.62510 2.62599 2.63448 2.07082 2.52527 2.64066 2.06675 2.63616 2.07108 2.52315 2.63888 2.06688 2.06267 2.06277 2.48695 3.27127 2.73094 2.60493 2.73169 2.07994 2.07775 2.09240 2.06653 2.06780 2.07876 2.08031 2.09394 2.08829 2.11786 2.07704 2.06756 2.10782 2.10780 2.08769 2.11800 2.07749 2.15646 2.11542 2.01119 2.15964 2.11471 2.00875 2.09268 2.09579 2.09174 1.88946 2.12797 2.26139 1.89169 2.12990 2.25952 1.92851 2.08500 2.26967 1.92744 2.08582 2.26971 2.09214 2.16013 2.03088 2.05710 2.12118 2.10488 2.09043 2.16200 2.03075 2.05518 2.12219 2.10574 2.07495 2.09471 2.11350 2.07510 2.09458 2.11347 2.09147 2.08839 1.82224 1.76776 1.82673 1.83909 2.05792 2.06070 2.04758 2.00983 2.04336 1.91727 1.91541 1.96509 1.88795 1.88964 1.88662 1.86770 1.70778 1.74643 2.02389 2.01946 2.03178 1.91410 1.91699 1.95496 1.88475 1.89897 1.89259 3.04001 3.12678 0.00668 -3.13733 -3.13546 0.00371 -3.13175 -0.00531 0.01038 3.13682 -0.00508 3.13447 3.13893 -0.00470 3.12596 0.00202 -0.01364 -3.13758 -0.00048 -3.05907 -3.12581 0.09879 0.00214 3.06092 3.12982 -0.09459 -0.50651 -2.70355 1.52949 2.71804 0.52101 -1.52914 0.12629 -3.01997 -3.10655 0.03037 -2.51935 -0.17867 1.73016 0.72274 3.06342 -1.31094 -0.00873 3.02037 -0.11114 3.05052 3.09348 -0.02805 2.51558 0.17309 -1.72616 -0.69522 -3.03771 1.34623 0.00891 -3.05519 -0.00986 3.10893 3.13705 -0.02735 -0.02418 3.12529 3.11169 -0.02202 0.02129 -3.13298 -3.09575 0.03317 -3.12688 0.00817 0.02380 -3.12434 -0.01861 3.13177 -0.00107 -3.13605 3.13271 -0.00226 3.12387 -0.00887 -0.02231 3.12813 0.01649 -3.12954 0.00216 3.13480 -3.12689 0.00575 -1.97773 2.20772 0.12304 0.21294 -1.88479 2.31371 2.06297 -0.03476 -2.11945 -2.84147 -0.76789 1.33435 0.92925 3.00283 -1.17812 -1.24416 0.63950 3.11056 1.25619 3.13985 -0.67227 -2.98690 -0.91820 1.18601 0.78225 2.85095 -1.32804 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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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00005 0.00005 0.00006 0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00004 -0.00005 2.63748 2.61526 2.06089 2.63621 2.06255 2.61619 2.06096 2.06830 2.55713 2.06992 2.55808 2.90282 2.68644 3.01208 2.53107 2.68434 3.01168 2.53037 2.77974 2.62510 2.62599 2.63448 2.07082 2.52527 2.64066 2.06675 2.63616 2.07108 2.52315 2.63888 2.06689 2.06267 2.06277 2.48694 3.27130 2.73094 2.60493 2.73169 2.07995 2.07775 2.09240 2.06653 2.06780 2.07876 2.08031 2.09394 2.08829 2.11786 2.07704 2.06756 2.10782 2.10780 2.08769 2.11800 2.07749 2.15646 2.11542 2.01119 2.15964 2.11471 2.00875 2.09268 2.09579 2.09174 1.88946 2.12797 2.26139 1.89169 2.12990 2.25952 1.92851 2.08500 2.26967 1.92744 2.08581 2.26971 2.09214 2.16013 2.03088 2.05710 2.12118 2.10488 2.09043 2.16200 2.03075 2.05518 2.12219 2.10574 2.07495 2.09471 2.11350 2.07510 2.09458 2.11347 2.09147 2.08839 1.82225 1.76776 1.82671 1.83910 2.05792 2.06070 2.04759 2.00983 2.04337 1.91727 1.91542 1.96509 1.88795 1.88964 1.88662 1.86772 1.70777 1.74642 2.02390 2.01946 2.03178 1.91410 1.91700 1.95495 1.88475 1.89897 1.89259 3.03996 3.12677 0.00669 -3.13733 -3.13546 0.00371 -3.13175 -0.00531 0.01039 3.13682 -0.00508 3.13447 3.13893 -0.00470 3.12596 0.00202 -0.01364 -3.13758 -0.00048 -3.05906 -3.12581 0.09880 0.00214 3.06092 3.12981 -0.09460 -0.50651 -2.70354 1.52947 2.71805 0.52101 -1.52915 0.12631 -3.01995 -3.10655 0.03038 -2.51936 -0.17868 1.73015 0.72275 3.06343 -1.31092 -0.00873 3.02035 -0.11113 3.05052 3.09348 -0.02805 2.51559 0.17310 -1.72614 -0.69520 -3.03770 1.34625 0.00891 -3.05520 -0.00987 3.10892 3.13703 -0.02737 -0.02418 3.12529 3.11170 -0.02202 0.02129 -3.13298 -3.09575 0.03317 -3.12688 0.00817 0.02380 -3.12434 -0.01861 3.13177 -0.00108 -3.13605 3.13271 -0.00226 3.12387 -0.00887 -0.02231 3.12814 0.01649 -3.12954 0.00215 3.13480 -3.12689 0.00575 -1.97763 2.20781 0.12313 0.21303 -1.88471 2.31379 2.06305 -0.03469 -2.11937 -2.84141 -0.76783 1.33441 0.92927 3.00285 -1.17809 -1.24420 0.63947 3.11054 1.25619 3.13986 -0.67226 -2.98690 -0.91820 1.18600 0.78220 2.85090 -1.32808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000400 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.619347e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 37 33 37 40 34 35 36 38 39 41 42 43 1.3957 1.3839 1.0906 1.395 1.0915 1.3844 1.0906 1.0945 1.3532 1.0954 1.3537 1.5361 1.4216 1.5939 1.3394 1.4205 1.5937 1.339 1.471 1.3891 1.3896 1.3941 1.0958 1.3363 1.3974 1.0937 1.395 1.096 1.3352 1.3964 1.0937 1.0915 1.0916 1.316 1.7311 1.4452 1.3785 1.4455 1.1007 1.0995 1.1073 1.0936 1.0942 1.1 1.1009 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 119.6502 121.3443 119.0055 118.4626 120.7689 120.7683 119.6159 121.3527 119.0313 123.556 121.2045 115.2324 123.7381 121.164 115.0928 119.9019 120.0797 119.8476 108.2583 121.9239 129.5681 108.386 122.0345 129.4609 110.4953 119.4616 130.0425 110.4344 119.5084 130.0449 119.871 123.7662 116.3609 117.8629 121.5346 120.601 119.7726 123.8737 116.3532 117.7533 121.5925 120.6502 118.8861 120.018 121.0948 118.8945 120.0108 121.0928 119.8323 119.656 104.4069 101.2852 104.6639 105.3719 117.9104 118.0692 117.3174 115.1549 117.0759 109.8515 109.7452 112.5911 108.1714 108.2685 108.0954 107.0113 97.8483 100.0633 115.9605 115.7067 116.4127 109.6697 109.8357 112.0109 107.9881 108.8028 108.4373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 28 31 37 21 -1 174.1795 -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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 0.383 -179.7557 -179.6486 0.2127 -179.4358 -0.3045 0.595 179.7263 -0.2912 179.5919 179.8475 -0.2695 179.1042 0.1158 -0.7816 -179.77 -0.0276 -175.2715 -179.0956 5.6604 0.1229 175.3779 179.3252 -5.4197 -29.0211 -154.9018 87.6332 155.7323 29.8517 -87.6134 7.2362 -173.0317 -177.992 1.7401 -144.348 -10.2368 99.1308 41.41 175.5213 -75.1111 -0.5 173.0547 -6.3676 174.7818 177.2432 -1.6074 144.1323 9.9174 -98.9015 -39.8329 -174.0479 77.1332 0.5106 -175.0497 -0.5648 178.1285 179.7398 -1.5669 -1.3856 179.066 178.2866 -1.2617 1.2198 -179.5063 -177.3732 1.9007 -179.157 0.4678 1.3634 -179.0117 -1.0664 179.4373 -0.0615 -179.6822 179.4912 -0.1294 178.9843 -0.5085 -1.2783 179.2289 0.9449 -179.3095 0.1235 179.6106 -179.1576 0.3295 -113.3156 126.4929 7.0495 12.2008 -107.9907 132.5659 118.1996 -1.9919 -121.4353 -162.8041 -43.9967 76.4526 53.2421 172.0496 -67.5011 -71.285 36.6407 178.2222 71.9745 179.9003 -38.5183 -171.1366 -52.6088 67.9531 44.8195 163.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 445 A 422 A 422 715 445 81 80 1849.1453662481 43 43 43 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 -0.0365508039 0.000000 1.395692 0.000000 2.397892 1.395022 0.000000 2.744456 2.402409 1.384429 0.000000 1.383939 2.402984 2.745292 2.343046 0.000000 1.090577 2.172753 3.400243 3.834349 2.137367 0.000000 2.167449 1.091454 2.166838 3.397371 3.397738 2.521361 0.000000 3.400428 2.172264 1.090611 2.138111 3.835216 4.325836 2.520837 0.000000 3.836522 3.419185 2.188536 1.094498 3.302057 4.925347 4.338416 2.519048 0.000000 2.190649 3.421645 3.838094 3.301684 1.095354 2.521493 4.341034 4.926914 4.141400 0.000000 2.384675 2.775450 2.385141 1.353176 1.353680 3.360087 3.866904 3.360537 2.071648 2.071204 0.000000 5.073830 5.309866 4.454699 3.081384 3.907287 6.011221 6.373360 5.048605 2.602336 4.118219 2.708546 0.000000 4.448395 5.304654 5.070365 3.904314 3.076728 5.041796 6.367682 6.008029 4.118786 2.595829 2.705948 2.464697 0.000000 6.049833 6.479457 5.752422 4.399055 4.774122 6.875057 7.553931 6.397530 3.999160 4.696513 3.792270 1.421602 2.374993 0.000000 5.746694 6.474843 6.047169 4.771824 4.395270 6.391119 7.548799 6.872674 4.697642 3.993666 3.790188 2.376776 1.420489 1.470975 0.000000 6.919913 6.791720 5.622820 4.415437 5.950002 7.946028 7.748897 5.812464 3.466963 6.333964 4.634374 2.294359 4.689989 2.720065 4.169746 0.000000 7.337422 7.646713 6.785539 5.445776 6.106202 8.198629 8.699454 7.290359 4.843719 6.076742 5.045657 2.427602 3.730577 1.389143 2.592826 2.403815 0.000000 5.589338 6.758787 6.892710 5.929371 4.389832 5.775866 7.712634 7.918626 6.320633 3.443161 4.617028 4.686709 2.291165 4.166556 2.717603 6.785629 5.280190 0.000000 6.770245 7.631676 7.325780 6.097702 5.435417 7.273494 8.682473 8.186774 6.073251 4.833701 5.039136 3.732565 2.427620 2.593275 1.389613 5.282323 3.258878 2.403873 0.000000 7.717392 7.779565 6.724066 5.446677 6.610285 8.676996 8.782183 7.028844 4.621841 6.792657 5.389081 2.741583 4.719376 2.386799 3.808816 1.394107 1.397378 6.524722 4.633617 0.000000 7.504602 7.187561 5.910470 4.851222 6.666301 8.566602 8.065798 5.899361 3.799869 7.167603 5.323381 3.270997 5.717410 3.815680 5.261596 1.095830 3.400410 7.855662 6.374506 2.160121 0.000000 8.176987 8.584283 7.792840 6.456413 6.906190 8.974683 9.642586 8.334801 5.908624 6.746334 5.948684 3.433043 4.255027 2.171416 2.914060 3.402700 1.093677 5.385606 3.092932 2.169044 4.314865 0.000000 6.696235 7.751548 7.694480 6.593336 5.426619 6.998243 8.750778 8.653548 6.782401 4.603874 5.375529 4.718446 2.739674 3.807032 2.385016 6.525285 4.632420 1.394998 1.396433 5.987817 7.620089 4.481442 0.000000 5.868737 7.146315 7.471082 6.641982 4.820712 5.852166 8.019548 8.532519 7.151620 3.772551 5.303658 5.714060 3.268567 5.258476 3.813359 7.855776 6.372485 1.095971 3.399748 7.619648 8.917571 6.443441 2.159983 0.000000 7.778267 8.569797 8.166000 6.898474 6.447034 8.318522 9.625967 8.963342 6.743519 5.899579 5.942990 4.257999 3.433257 2.915696 2.172503 5.387375 3.094048 3.403238 1.093748 4.482735 6.445040 2.569548 2.168773 4.314498 0.000000 8.779887 8.791739 7.691212 6.452896 7.692589 9.746738 9.771704 7.914660 5.574370 7.877087 6.464087 3.831809 5.755511 3.389891 4.743675 2.158115 2.172448 7.446265 5.395611 1.091516 2.485957 2.517850 6.782988 8.539621 5.056866 0.000000 7.657840 8.757683 8.752221 7.672800 6.429527 7.877308 9.732932 9.718115 7.864885 5.554039 6.448607 5.755060 3.829912 4.742673 3.388618 7.447042 5.395539 2.158885 2.171621 6.783664 8.540229 5.057062 1.091572 2.485197 2.517749 7.485552 0.000000 3.788994 4.308973 3.791290 2.504863 2.502375 4.638772 5.400105 4.641937 2.614227 2.607315 1.536106 1.593923 1.593713 2.445686 2.446596 3.831148 3.764388 3.828930 3.767269 4.311088 4.718095 4.611738 4.311699 4.716314 4.615490 5.401699 5.402787 0.000000 4.380976 5.503778 5.602996 4.649509 3.115045 4.692463 6.488322 6.635198 5.102897 2.228766 3.316898 3.784914 1.339015 3.647821 2.414242 6.026525 4.949717 1.335191 2.816368 6.022530 7.047503 5.323971 2.409364 2.069551 3.910072 7.036567 3.380519 2.654321 0.000000 5.622048 5.527214 4.405978 3.135758 4.664306 6.653788 6.513474 4.719105 2.250571 5.111275 3.330190 1.339386 3.786579 2.414255 3.649259 1.336318 2.814260 6.024094 4.950607 2.408355 2.070513 3.907895 6.021310 7.045156 5.324954 3.380055 7.035520 2.656004 5.087274 0.000000 4.250671 4.754689 4.252664 3.055018 3.052272 5.047732 5.805931 5.050777 3.105164 3.096246 2.257775 2.309674 2.320312 3.101236 3.109941 4.248828 4.295404 4.280432 4.319300 4.767296 5.054893 5.115123 4.799581 5.091427 5.138722 5.815171 5.851671 1.316039 3.146245 3.121108 0.000000 6.329331 6.521894 5.772524 4.698645 5.353041 7.151786 7.460220 6.244576 4.330783 5.507844 4.458742 3.732248 4.582888 4.403216 4.864843 4.536691 5.047287 6.359034 5.929498 5.102140 5.023796 5.824234 6.610878 7.166996 6.460273 5.904856 7.553517 3.642819 5.435631 3.844796 2.508595 0.000000 7.254344 7.526296 6.716958 5.490501 6.121969 8.086799 8.527219 7.200880 4.983619 6.143925 5.147486 3.648125 4.601940 3.887578 4.457480 4.132719 4.226542 6.257700 5.348981 4.339158 4.702399 4.842138 6.201800 7.152706 5.665836 5.014550 7.056384 3.982365 5.561550 3.808483 3.085088 1.445154 0.000000 8.178500 8.331942 7.423172 6.237826 7.100751 9.047061 9.299962 7.784049 5.607121 7.192243 6.060342 4.424905 5.645151 4.653271 5.390316 4.379825 4.722424 7.314535 6.240754 4.581415 4.739641 5.291445 7.172625 8.222112 6.429048 5.059631 7.987087 4.958792 6.645822 4.311207 4.105813 2.092897 1.100659 0.000000 7.609809 8.055383 7.389265 6.157095 6.413912 8.343229 9.070477 7.977641 5.782148 6.251729 5.602782 4.213269 4.617737 4.186039 4.440995 4.967835 4.571578 5.915736 5.100388 4.952946 5.641554 4.995604 5.814186 6.739498 5.403196 5.609230 6.570612 4.340284 5.393450 4.636972 3.389677 2.090688 1.099499 1.781898 0.000000 6.990600 7.258876 6.390146 5.074710 5.796927 7.866760 8.297969 6.884063 4.489696 5.830447 4.722906 2.766254 4.003038 2.874332 3.647293 3.181612 3.129936 5.785788 4.595499 3.272939 3.886888 3.803905 5.606222 6.769124 4.850703 4.011431 6.485888 3.432568 5.117659 2.961797 2.876185 2.131636 1.107250 1.789276 1.786383 0.000000 5.367733 5.779532 5.290644 4.279573 4.371635 6.075935 6.725515 5.952963 4.236114 4.394479 3.745583 3.710473 3.839763 4.387566 4.459151 5.142629 5.343452 5.428093 5.489899 5.673442 5.786088 6.093806 5.915080 6.121696 6.208580 6.604504 6.870603 3.043189 4.443572 4.194165 1.731079 1.378470 2.411862 3.317258 2.597312 2.867763 0.000000 5.814865 6.435806 6.094531 5.059160 4.725931 6.396953 7.395049 6.850712 5.095600 4.489557 4.288203 4.151675 3.736237 4.514265 4.298820 5.730346 5.480667 4.919230 5.102669 6.031497 6.481831 6.071014 5.376568 5.540336 5.820852 6.944129 6.243195 3.401757 4.128682 4.862598 2.170140 2.101387 2.634721 3.601019 2.344625 3.119065 1.093562 0.000000 4.882634 5.218131 4.848134 4.076631 4.115586 5.542673 6.070531 5.488186 4.207614 4.269638 3.669382 4.313921 4.368573 5.185673 5.217642 5.778638 6.220226 5.916832 6.293567 6.477780 6.332220 7.033009 6.597489 6.500220 7.095597 7.434790 7.570646 3.420722 4.819328 4.703216 2.203623 2.099065 3.388683 4.172349 3.636743 3.859498 1.094232 1.859518 0.000000 6.259930 6.137181 5.184393 4.248167 5.483380 7.186559 6.995223 5.426292 3.699818 5.907251 4.440824 3.847390 5.251859 4.829238 5.567538 4.182171 5.372577 7.279248 6.785748 5.080337 4.391566 6.293865 7.567456 8.121906 7.301672 5.834969 8.570447 3.968546 6.221996 3.493439 3.089416 1.445547 2.440090 2.661550 3.372701 2.812194 2.409102 3.388275 2.635998 0.000000 5.928126 5.714772 4.859425 4.170120 5.352119 6.806496 6.470027 5.053269 3.810552 5.863100 4.467943 4.517972 5.691512 5.626094 6.233248 5.046925 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C18H20BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0329,1.355,-.1105;4.6343,.2808,-.7681;3.8264,-.7716,-1.1989;2.4631,-.7293,-.9612;2.6657,1.3478,.1039;4.6189,2.2049,.241;5.7115,.2657,-.9434;4.2457,-1.6311,-1.7232;1.7684,-1.5114,-1.2828;2.1241,2.1581,.6038;1.8957,.3178,-.3188;-.6112,-.5343,-.8893;-.3933,1.6596,.2127;-1.8419,.1752,-.9444;-1.7093,1.4877,-.2934;-1.52,-2.2822,-2.0653;-2.9395,-.4079,-1.5647;-.8965,3.7807,.9177;-2.6377,2.5113,-.148;-2.7707,-1.6707,-2.1388;-1.3659,-3.2662,-2.5221;-3.9064,.101,-1.6132;-2.2165,3.6874,.4761;-.546,4.7032,1.3943;-3.6624,2.4124,-.5176;-3.5963,-2.1752,-2.644;-2.8988,4.5284,.6131;.3995,.2894,.0276;-.0022,2.796,.8031;-.4641,-1.7418,-1.4497;.3461,-.3056,1.2002;-.4349,-2.4005,2.3381;-1.8483,-2.2989,2.0543;-2.3154,-3.2933,2.1214;-2.3295,-1.6434,2.7943;-2.0513,-1.8872,1.0467;.2319,-1.2364,2.6553;-.328,-.5116,3.2527;1.2938,-1.3479,2.8948;.2822,-3.3749,1.547;1.3032,-3.4915,1.9395;-.2207,-4.352,1.612;.3411,-3.0814,.4801; 0.2849037 0.2467712 0.1858762 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= 445 445 445 445 445 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -940.785262075701 -940.785262076 1 0.7689 9.304166901372e+02 -5.878409706756e+03 2.158098939099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7689 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 12962 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.50D-14 1.00D-09 XBig12= 4.31D+02 1.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.50D-14 1.00D-09 XBig12= 5.64D+01 2.18D+00. 129 vectors produced by pass 2 Test12= 5.50D-14 1.00D-09 XBig12= 1.48D+00 1.76D-01. 129 vectors produced by pass 3 Test12= 5.50D-14 1.00D-09 XBig12= 3.09D-02 2.48D-02. 129 vectors produced by pass 4 Test12= 5.50D-14 1.00D-09 XBig12= 4.80D-04 3.72D-03. 129 vectors produced by pass 5 Test12= 5.50D-14 1.00D-09 XBig12= 5.68D-06 2.16D-04. 129 vectors produced by pass 6 Test12= 5.50D-14 1.00D-09 XBig12= 4.83D-08 2.14D-05. 85 vectors produced by pass 7 Test12= 5.50D-14 1.00D-09 XBig12= 3.57D-10 1.30D-06. 20 vectors produced by pass 8 Test12= 5.50D-14 1.00D-09 XBig12= 2.84D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 5.50D-14 1.00D-09 XBig12= 3.37D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 5.50D-14 1.00D-09 XBig12= 4.80D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1012 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.924 26.113 290.667 -35.395 14.688 211.390 346.044 7.914 311.750 -4.106 41.475 226.772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H N C H H H C H H C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 14 13 1 1 1 13 1 1 13 1 1 1 -0.01323 0.02007 -0.01367 0.01680 0.01628 0.00059 -0.00166 0.00062 -0.00135 -0.00133 -0.02688 -0.01301 -0.01446 0.00172 0.00207 -0.00341 -0.00321 -0.00352 -0.00335 0.00442 0.00012 0.00011 0.00409 0.00013 0.00011 -0.00037 -0.00034 0.06037 0.00409 0.00379 -0.02370 0.06629 -0.00309 0.00068 0.00106 0.00442 0.18770 -0.00489 -0.00423 -0.00109 0.00114 0.00046 0.00406 -14.87570 22.55799 -15.36601 18.88605 18.30347 2.62314 -7.40021 2.76521 -6.03279 -5.96547 -8.68621 -14.62809 -16.25986 1.93400 2.32482 -3.83132 -3.61210 -3.95682 -3.76380 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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 -534.7848 21.8479 37.2410 47.3955 53.4045 61.9909 103.9944 107.7757 110.1145 134.7682 143.5385 183.5585 194.5216 204.2604 224.1511 269.5145 288.2836 295.6689 327.0954 391.7914 413.3275 425.3259 432.7985 437.0024 453.8265 467.6487 477.8828 503.4459 543.2048 604.5143 624.0964 634.5849 636.4803 663.6258 667.5914 709.5855 720.8036 738.8830 778.3283 788.0832 800.3766 812.3000 841.3951 853.2926 881.5964 892.0936 900.5173 911.7680 971.7289 976.2926 997.3376 1002.9921 1011.0081 1011.9050 1034.1176 1050.4150 1061.0778 1063.9548 1077.9122 1080.7459 1084.3904 1087.1012 1091.4732 1094.5901 1117.5643 1119.4284 1122.7120 1131.8639 1140.1893 1143.2647 1169.0528 1173.2903 1187.9840 1191.3291 1233.6380 1281.0009 1297.8684 1307.2287 1325.4793 1325.8685 1338.4457 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0163,1.4039,-.1273;4.629,.3346,-.7824;3.8329,-.7295,-1.2067;2.47,-.703,-.9652;2.6499,1.3807,.0911;4.5927,2.2624,.2192;5.7058,.3321,-.9608;4.2613,-1.5857,-1.7289;1.784,-1.495,-1.2816;2.0997,2.1862,.5894;1.8915,.3396,-.3253;-.6064,-.5457,-.885;-.4124,1.655,.2077;-1.8459,.1483,-.9393;-1.7277,1.4649,-.2939;-1.4969,-2.3093,-2.0515;-2.938,-.4508,-1.5541;-.9398,3.7726,.9057;-2.6683,2.4776,-.1498;-2.7552,-1.7136,-2.1238;-1.3319,-3.2932,-2.5049;-3.9112,.0459,-1.6019;-2.2598,3.6612,.4684;-.5994,4.7013,1.3777;-3.6927,2.3645,-.516;-3.576,-2.2303,-2.6246;-2.952,4.4943,.6041;.3967,.2941,.0256;-.0337,2.7985,.7925;-.446,-1.7536,-1.4411;.3541,-.297,1.2007;-.3977,-2.3967,2.3492;-1.813,-2.3137,2.0691;-2.2676,-3.3135,2.1414;-2.3002,-1.6613,2.8079;-2.024,-1.9086,1.0605;.2556,-1.2233,2.6598;-.3116,-.503,3.256;1.3194,-1.3207,2.8966;.3291,-3.3653,1.5598;1.3526,-3.4678,1.9498;-.1615,-4.3483,1.6301;.3813,-3.0754,.4916; Gaussian 16 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C18H20BN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0163,1.4039,-.1273;4.629,.3346,-.7824;3.8329,-.7295,-1.2067;2.47,-.703,-.9652;2.6499,1.3807,.0911;4.5927,2.2624,.2192;5.7058,.3321,-.9608;4.2613,-1.5857,-1.7289;1.784,-1.495,-1.2816;2.0997,2.1862,.5894;1.8915,.3396,-.3253;-.6064,-.5457,-.885;-.4124,1.655,.2077;-1.8459,.1483,-.9393;-1.7277,1.4649,-.2939;-1.4969,-2.3093,-2.0515;-2.938,-.4508,-1.5541;-.9398,3.7726,.9057;-2.6683,2.4776,-.1498;-2.7552,-1.7136,-2.1238;-1.3319,-3.2932,-2.5049;-3.9112,.0459,-1.6019;-2.2598,3.6612,.4684;-.5994,4.7013,1.3777;-3.6927,2.3645,-.516;-3.576,-2.2303,-2.6246;-2.952,4.4943,.6041;.3967,.2941,.0256;-.0337,2.7985,.7925;-.446,-1.7536,-1.4411;.3541,-.297,1.2007;-.3977,-2.3967,2.3492;-1.813,-2.3137,2.0691;-2.2676,-3.3135,2.1414;-2.3002,-1.6613,2.8079;-2.024,-1.9086,1.0605;.2556,-1.2233,2.6598;-.3116,-.503,3.256;1.3194,-1.3207,2.8966;.3291,-3.3653,1.5598;1.3526,-3.4678,1.9498;-.1615,-4.3483,1.6301;.3813,-3.0754,.4916; chk=23_TMA_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1128 A 993 A 993 1513 1128 81 80 1849.1453662481 43 43 43 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 -0.0365508039 0.000000 1.395692 0.000000 2.397892 1.395022 0.000000 2.744456 2.402409 1.384429 0.000000 1.383939 2.402984 2.745292 2.343046 0.000000 1.090577 2.172753 3.400243 3.834349 2.137367 0.000000 2.167449 1.091454 2.166838 3.397371 3.397738 2.521361 0.000000 3.400428 2.172264 1.090611 2.138111 3.835216 4.325836 2.520837 0.000000 3.836522 3.419185 2.188536 1.094498 3.302057 4.925347 4.338416 2.519048 0.000000 2.190649 3.421645 3.838094 3.301684 1.095354 2.521493 4.341034 4.926914 4.141400 0.000000 2.384675 2.775450 2.385141 1.353176 1.353680 3.360087 3.866904 3.360537 2.071648 2.071204 0.000000 5.073830 5.309866 4.454699 3.081384 3.907287 6.011221 6.373360 5.048605 2.602336 4.118219 2.708546 0.000000 4.448395 5.304654 5.070365 3.904314 3.076728 5.041796 6.367682 6.008029 4.118786 2.595829 2.705948 2.464697 0.000000 6.049833 6.479457 5.752422 4.399055 4.774122 6.875057 7.553931 6.397530 3.999160 4.696513 3.792270 1.421602 2.374993 0.000000 5.746694 6.474843 6.047169 4.771824 4.395270 6.391119 7.548799 6.872674 4.697642 3.993666 3.790188 2.376776 1.420489 1.470975 0.000000 6.919913 6.791720 5.622820 4.415437 5.950002 7.946028 7.748897 5.812464 3.466963 6.333964 4.634374 2.294359 4.689989 2.720065 4.169746 0.000000 7.337422 7.646713 6.785539 5.445776 6.106202 8.198629 8.699454 7.290359 4.843719 6.076742 5.045657 2.427602 3.730577 1.389143 2.592826 2.403815 0.000000 5.589338 6.758787 6.892710 5.929371 4.389832 5.775866 7.712634 7.918626 6.320633 3.443161 4.617028 4.686709 2.291165 4.166556 2.717603 6.785629 5.280190 0.000000 6.770245 7.631676 7.325780 6.097702 5.435417 7.273494 8.682473 8.186774 6.073251 4.833701 5.039136 3.732565 2.427620 2.593275 1.389613 5.282323 3.258878 2.403873 0.000000 7.717392 7.779565 6.724066 5.446677 6.610285 8.676996 8.782183 7.028844 4.621841 6.792657 5.389081 2.741583 4.719376 2.386799 3.808816 1.394107 1.397378 6.524722 4.633617 0.000000 7.504602 7.187561 5.910470 4.851222 6.666301 8.566602 8.065798 5.899361 3.799869 7.167603 5.323381 3.270997 5.717410 3.815680 5.261596 1.095830 3.400410 7.855662 6.374506 2.160121 0.000000 8.176987 8.584283 7.792840 6.456413 6.906190 8.974683 9.642586 8.334801 5.908624 6.746334 5.948684 3.433043 4.255027 2.171416 2.914060 3.402700 1.093677 5.385606 3.092932 2.169044 4.314865 0.000000 6.696235 7.751548 7.694480 6.593336 5.426619 6.998243 8.750778 8.653548 6.782401 4.603874 5.375529 4.718446 2.739674 3.807032 2.385016 6.525285 4.632420 1.394998 1.396433 5.987817 7.620089 4.481442 0.000000 5.868737 7.146315 7.471082 6.641982 4.820712 5.852166 8.019548 8.532519 7.151620 3.772551 5.303658 5.714060 3.268567 5.258476 3.813359 7.855776 6.372485 1.095971 3.399748 7.619648 8.917571 6.443441 2.159983 0.000000 7.778267 8.569797 8.166000 6.898474 6.447034 8.318522 9.625967 8.963342 6.743519 5.899579 5.942990 4.257999 3.433257 2.915696 2.172503 5.387375 3.094048 3.403238 1.093748 4.482735 6.445040 2.569548 2.168773 4.314498 0.000000 8.779887 8.791739 7.691212 6.452896 7.692589 9.746738 9.771704 7.914660 5.574370 7.877087 6.464087 3.831809 5.755511 3.389891 4.743675 2.158115 2.172448 7.446265 5.395611 1.091516 2.485957 2.517850 6.782988 8.539621 5.056866 0.000000 7.657840 8.757683 8.752221 7.672800 6.429527 7.877308 9.732932 9.718115 7.864885 5.554039 6.448607 5.755060 3.829912 4.742673 3.388618 7.447042 5.395539 2.158885 2.171621 6.783664 8.540229 5.057062 1.091572 2.485197 2.517749 7.485552 0.000000 3.788994 4.308973 3.791290 2.504863 2.502375 4.638772 5.400105 4.641937 2.614227 2.607315 1.536106 1.593923 1.593713 2.445686 2.446596 3.831148 3.764388 3.828930 3.767269 4.311088 4.718095 4.611738 4.311699 4.716314 4.615490 5.401699 5.402787 0.000000 4.380976 5.503778 5.602996 4.649509 3.115045 4.692463 6.488322 6.635198 5.102897 2.228766 3.316898 3.784914 1.339015 3.647821 2.414242 6.026525 4.949717 1.335191 2.816368 6.022530 7.047503 5.323971 2.409364 2.069551 3.910072 7.036567 3.380519 2.654321 0.000000 5.622048 5.527214 4.405978 3.135758 4.664306 6.653788 6.513474 4.719105 2.250571 5.111275 3.330190 1.339386 3.786579 2.414255 3.649259 1.336318 2.814260 6.024094 4.950607 2.408355 2.070513 3.907895 6.021310 7.045156 5.324954 3.380055 7.035520 2.656004 5.087274 0.000000 4.250671 4.754689 4.252664 3.055018 3.052272 5.047732 5.805931 5.050777 3.105164 3.096246 2.257775 2.309674 2.320312 3.101236 3.109941 4.248828 4.295404 4.280432 4.319300 4.767296 5.054893 5.115123 4.799581 5.091427 5.138722 5.815171 5.851671 1.316039 3.146245 3.121108 0.000000 6.329331 6.521894 5.772524 4.698645 5.353041 7.151786 7.460220 6.244576 4.330783 5.507844 4.458742 3.732248 4.582888 4.403216 4.864843 4.536691 5.047287 6.359034 5.929498 5.102140 5.023796 5.824234 6.610878 7.166996 6.460273 5.904856 7.553517 3.642819 5.435631 3.844796 2.508595 0.000000 7.254344 7.526296 6.716958 5.490501 6.121969 8.086799 8.527219 7.200880 4.983619 6.143925 5.147486 3.648125 4.601940 3.887578 4.457480 4.132719 4.226542 6.257700 5.348981 4.339158 4.702399 4.842138 6.201800 7.152706 5.665836 5.014550 7.056384 3.982365 5.561550 3.808483 3.085088 1.445154 0.000000 8.178500 8.331942 7.423172 6.237826 7.100751 9.047061 9.299962 7.784049 5.607121 7.192243 6.060342 4.424905 5.645151 4.653271 5.390316 4.379825 4.722424 7.314535 6.240754 4.581415 4.739641 5.291445 7.172625 8.222112 6.429048 5.059631 7.987087 4.958792 6.645822 4.311207 4.105813 2.092897 1.100659 0.000000 7.609809 8.055383 7.389265 6.157095 6.413912 8.343229 9.070477 7.977641 5.782148 6.251729 5.602782 4.213269 4.617737 4.186039 4.440995 4.967835 4.571578 5.915736 5.100388 4.952946 5.641554 4.995604 5.814186 6.739498 5.403196 5.609230 6.570612 4.340284 5.393450 4.636972 3.389677 2.090688 1.099499 1.781898 0.000000 6.990600 7.258876 6.390146 5.074710 5.796927 7.866760 8.297969 6.884063 4.489696 5.830447 4.722906 2.766254 4.003038 2.874332 3.647293 3.181612 3.129936 5.785788 4.595499 3.272939 3.886888 3.803905 5.606222 6.769124 4.850703 4.011431 6.485888 3.432568 5.117659 2.961797 2.876185 2.131636 1.107250 1.789276 1.786383 0.000000 5.367733 5.779532 5.290644 4.279573 4.371635 6.075935 6.725515 5.952963 4.236114 4.394479 3.745583 3.710473 3.839763 4.387566 4.459151 5.142629 5.343452 5.428093 5.489899 5.673442 5.786088 6.093806 5.915080 6.121696 6.208580 6.604504 6.870603 3.043189 4.443572 4.194165 1.731079 1.378470 2.411862 3.317258 2.597312 2.867763 0.000000 5.814865 6.435806 6.094531 5.059160 4.725931 6.396953 7.395049 6.850712 5.095600 4.489557 4.288203 4.151675 3.736237 4.514265 4.298820 5.730346 5.480667 4.919230 5.102669 6.031497 6.481831 6.071014 5.376568 5.540336 5.820852 6.944129 6.243195 3.401757 4.128682 4.862598 2.170140 2.101387 2.634721 3.601019 2.344625 3.119065 1.093562 0.000000 4.882634 5.218131 4.848134 4.076631 4.115586 5.542673 6.070531 5.488186 4.207614 4.269638 3.669382 4.313921 4.368573 5.185673 5.217642 5.778638 6.220226 5.916832 6.293567 6.477780 6.332220 7.033009 6.597489 6.500220 7.095597 7.434790 7.570646 3.420722 4.819328 4.703216 2.203623 2.099065 3.388683 4.172349 3.636743 3.859498 1.094232 1.859518 0.000000 6.259930 6.137181 5.184393 4.248167 5.483380 7.186559 6.995223 5.426292 3.699818 5.907251 4.440824 3.847390 5.251859 4.829238 5.567538 4.182171 5.372577 7.279248 6.785748 5.080337 4.391566 6.293865 7.567456 8.121906 7.301672 5.834969 8.570447 3.968546 6.221996 3.493439 3.089416 1.445547 2.440090 2.661550 3.372701 2.812194 2.409102 3.388275 2.635998 0.000000 5.928126 5.714772 4.859425 4.170120 5.352119 6.806496 6.470027 5.053269 3.810552 5.863100 4.467943 4.517972 5.691512 5.626094 6.233248 5.046925 6.307795 7.666017 7.478145 6.045242 5.203957 7.257239 8.128160 8.418495 8.096297 6.837162 9.150680 4.332163 6.521311 4.203779 3.407685 2.090494 3.371515 3.628515 4.164481 3.824022 2.597171 3.642168 2.346852 1.100034 0.000000 7.323247 7.120367 6.090910 5.191228 6.564568 8.264047 7.940058 6.202935 4.517194 6.992512 5.478572 4.580789 6.174646 5.445962 6.320430 4.415312 5.747919 8.190163 7.486281 5.268847 4.425120 6.619296 8.360933 9.063668 7.882671 5.852106 9.329026 4.943436 7.196856 4.030683 4.106529 2.093188 2.656998 2.401607 3.630603 3.121755 3.316590 4.177561 3.600498 1.100851 1.780420 0.000000 5.801704 5.594143 4.505679 3.480380 5.016300 6.804546 6.486190 4.712131 2.758555 5.535910 3.822299 3.044647 4.804935 4.171329 5.067429 3.252947 4.700113 6.986507 6.367622 4.304931 3.458559 5.705325 7.235896 7.888179 6.870577 5.107341 8.271851 3.401558 5.896214 2.483371 2.867634 2.125568 2.807817 3.129750 3.815212 2.733220 2.854318 3.839137 3.121410 1.108065 1.795445 1.791997 0.000000 C18H20BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0329,1.355,-.1105;4.6343,.2808,-.7681;3.8264,-.7716,-1.1989;2.4631,-.7293,-.9612;2.6657,1.3478,.1039;4.6189,2.2049,.241;5.7115,.2657,-.9434;4.2457,-1.6311,-1.7232;1.7684,-1.5114,-1.2828;2.1241,2.1581,.6038;1.8957,.3178,-.3188;-.6112,-.5343,-.8893;-.3933,1.6596,.2127;-1.8419,.1752,-.9444;-1.7093,1.4877,-.2934;-1.52,-2.2822,-2.0653;-2.9395,-.4079,-1.5647;-.8965,3.7807,.9177;-2.6377,2.5113,-.148;-2.7707,-1.6707,-2.1388;-1.3659,-3.2662,-2.5221;-3.9064,.101,-1.6132;-2.2165,3.6874,.4761;-.546,4.7032,1.3943;-3.6624,2.4124,-.5176;-3.5963,-2.1752,-2.644;-2.8988,4.5284,.6131;.3995,.2894,.0276;-.0022,2.796,.8031;-.4641,-1.7418,-1.4497;.3461,-.3056,1.2002;-.4349,-2.4005,2.3381;-1.8483,-2.2989,2.0543;-2.3154,-3.2933,2.1214;-2.3295,-1.6434,2.7943;-2.0513,-1.8872,1.0467;.2319,-1.2364,2.6553;-.328,-.5116,3.2527;1.2938,-1.3479,2.8948;.2822,-3.3749,1.547;1.3032,-3.4915,1.9395;-.2207,-4.352,1.612;.3411,-3.0814,.4801; 0.2849037 0.2467712 0.1858762 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= 1120 1120 1120 1120 1120 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -941.309489537766 -941.543275841136 -0.233786303370 -941.784648761575 -0.241372920439 -941.784955557008 -0.000306795434 -941.785008261407 -0.000052704399 -941.785021234506 -0.000012973099 -941.785022757098 -0.000001522592 -941.785023386647 -0.000000629548 -941.785023832335 -0.000000445688 -941.785024185505 -0.000000353170 -941.785024351202 -0.000000165697 -941.785024398471 -0.000000047270 -941.785024408625 -0.000000010154 -941.785024410663 -0.000000002037 -941.785024411524 -0.000000000861 -941.785024411752 -0.000000000228 -941.785024411822 -0.000000000070 -941.785024411869 -0.000000000047 -941.785024411916 -0.000000000048 -941.785024412 19 0.7678 9.365772858612e+02 -5.886552828832e+03 2.159081703115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570295074 LenY= 1569021562 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. 0.7678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H N C H H H C H H C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 14 13 1 1 1 13 1 1 13 1 1 1 -0.00643 0.00672 -0.00658 0.00569 0.00543 0.00053 -0.00151 0.00055 -0.00123 -0.00121 -0.01708 -0.01066 -0.01082 0.00035 0.00019 -0.00192 -0.00176 -0.00192 -0.00175 0.00158 0.00011 0.00010 0.00147 0.00012 0.00011 -0.00036 -0.00033 0.04211 0.00102 0.00126 -0.02585 0.03406 -0.00144 0.00069 0.00097 0.00476 0.10322 -0.00483 -0.00414 0.00044 0.00104 0.00045 0.00433 -7.22584 7.55628 -7.39595 6.39292 6.10133 2.34874 -6.74661 2.47696 -5.49921 -5.40881 -5.51754 -11.98636 -12.15863 0.39314 0.21891 -2.16361 -1.97971 -2.16172 -1.96409 1.77116 0.50224 0.45262 1.64919 0.54303 0.47228 -1.60669 -1.48652 60.39469 0.33053 0.40866 -115.52686 11.00369 -1.62232 3.06993 4.34659 21.29099 116.04307 -21.59923 -18.49777 0.49788 4.65825 2.00572 19.34582 -2.57836 2.69627 -2.63906 2.28115 2.17711 0.83809 -2.40736 0.88384 -1.96225 -1.93000 -1.96880 -4.27703 -4.33850 0.14028 0.07811 -0.77203 -0.70641 -0.77135 -0.70083 0.63199 0.17921 0.16151 0.58847 0.19377 0.16852 -0.57331 -0.53043 21.55033 0.11794 0.14582 -41.22286 3.92639 -0.57889 1.09543 1.55097 7.59715 41.40705 -7.70714 -6.60047 0.17766 1.66218 0.71569 6.90307 -2.41028 2.52050 -2.46702 2.13245 2.03519 0.78345 -2.25043 0.82623 -1.83434 -1.80419 -1.84045 -3.99822 -4.05568 0.13114 0.07302 -0.72170 -0.66036 -0.72107 -0.65515 0.59079 0.16753 0.15098 0.55011 0.18113 0.15754 -0.53593 -0.49585 20.14550 0.11025 0.13631 -38.53561 3.67044 -0.54115 1.02402 1.44986 7.10191 38.70780 -7.20473 -6.17019 0.16608 1.55383 0.66904 6.45307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.020926 -0.050045 0.022592 -0.041915 -0.041249 0.001937 0.007333 0.002444 -0.001323 -0.002298 0.018862 -0.005080 -0.001320 -0.004862 -0.006863 0.003954 0.003487 0.003930 0.003327 -0.011119 0.000011 0.000381 -0.009794 -0.000071 0.000052 0.000429 -0.000373 -0.042290 -0.017217 -0.010511 -0.043122 -0.252354 0.015673 0.005656 0.009209 0.004865 -0.338904 -0.018721 0.040769 -0.002310 0.000342 -0.004863 -0.003644 0.006634 -0.021820 0.006010 -0.016662 -0.017947 -0.000743 -0.006193 -0.001278 0.000241 0.002663 0.011004 0.000150 -0.004673 -0.006053 -0.005345 0.000789 0.001594 0.004283 0.004035 -0.006251 -0.000638 -0.000363 -0.006628 0.000925 0.000571 -0.001122 0.000937 -0.017105 -0.008009 -0.013328 -0.011037 -0.022084 -0.005080 -0.001867 -0.004353 -0.003675 -0.093002 0.006904 -0.034245 0.008926 0.003984 0.007254 0.001014 -0.027560 0.071865 -0.028603 0.058577 0.059196 -0.001194 -0.001140 -0.001165 0.001082 -0.000365 -0.029867 0.004931 0.005992 0.010915 0.012208 -0.004743 -0.005081 -0.008212 -0.007362 0.017370 0.000627 -0.000018 0.016422 -0.000854 -0.000623 0.000693 -0.000564 0.059395 0.025226 0.023839 0.054159 0.274438 -0.010593 -0.003789 -0.004856 -0.001190 0.431906 0.011817 -0.006524 -0.006617 -0.004325 -0.002391 0.002630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.002930 -0.010388 0.006039 -0.007588 -0.007444 -0.000626 -0.000500 0.001312 0.004078 -0.002431 -0.003249 0.005286 0.004599 0.003142 0.002019 -0.001445 -0.001735 -0.002643 -0.002659 0.004834 0.000418 0.000120 0.002369 -0.000749 -0.001043 0.001675 -0.001907 0.003071 0.005148 0.008288 0.003264 0.036144 0.001765 0.005535 -0.000571 0.001136 0.027192 -0.031128 -0.006104 -0.006404 -0.006320 -0.000689 -0.000986 -0.009271 0.018824 -0.008516 0.015260 0.013677 -0.001421 -0.001741 -0.000569 0.000652 -0.002095 0.007810 -0.014274 -0.006489 -0.005691 -0.007978 0.004914 0.004899 0.003960 0.004335 -0.006747 0.000889 0.001070 -0.008979 0.000020 0.000268 0.001522 -0.000637 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0.873 1.099 3 C 13 -0.1786 0.857 0.4833 0.9757 0.2178 -0.0257 0.1273 -0.4669 0.8751 -0.0468 -0.044 0.0908 -6.279 -5.906 12.185 -2.241 -2.107 4.348 -2.095 -1.97 4.065 4 C 13 0.2117 0.882 0.4211 0.97 -0.1369 -0.2008 0.1195 -0.4509 0.8845 -0.0451 -0.043 0.0881 -6.047 -5.774 11.821 -2.158 -2.06 4.218 -2.017 -1.926 3.943 5 C 13 0.3553 -0.0318 0.9342 0.1966 0.9796 -0.0415 0.9138 -0.1984 -0.3543 -0.0017 -9.0E-4 0.0026 -0.93 -0.47 1.4 -0.332 -0.168 0.499 -0.31 -0.157 0.467 6 H 1 0.081 0.8849 0.4588 0.1818 -0.4657 0.8661 0.98 0.0133 -0.1986 -0.008 3.0E-4 0.0077 -4.269 0.172 4.097 -1.523 0.061 1.462 -1.424 0.057 1.367 7 H 1 -0.3148 0.8376 -0.4465 -0.0288 0.4617 0.8866 0.9487 0.292 -0.1212 -0.0019 -0.0011 0.0029 -0.988 -0.57 1.558 -0.353 -0.203 0.556 -0.33 -0.19 0.52 8 H 1 0.7725 -0.6336 -0.0435 -0.1308 -0.2258 0.9654 0.6214 0.74 0.2573 -0.0047 9.0E-4 0.0038 -2.51 0.48 2.029 -0.896 0.171 0.724 -0.837 0.16 0.677 9 H 1 0.8583 0.2701 0.4363 -0.2871 -0.452 0.8446 -0.4253 0.8501 0.3104 -0.0041 0.0 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0.72343 0.72746 0.73376 0.73752 0.74167 0.74649 0.75008 0.75569 0.76313 0.76581 0.77234 0.77627 0.78164 0.78970 0.79151 0.79555 0.80308 0.80657 0.81083 0.81787 0.81842 0.82805 0.83086 0.83757 0.84272 0.84967 0.85933 0.86135 0.87249 0.87432 0.87918 0.87956 0.88521 0.88789 0.89610 0.89755 0.90495 0.91319 0.92014 0.92142 0.93080 0.93487 0.93920 0.95233 0.95431 0.96687 0.97095 0.97299 0.98228 0.98699 0.99509 0.99537 1.00418 1.00840 1.01753 1.02016 1.02174 1.02980 1.03483 1.03620 1.04640 1.05701 1.05909 1.06128 1.06409 1.07158 1.07989 1.08309 1.09067 1.09681 1.10024 1.10520 1.10791 1.11300 1.12484 1.12794 1.13551 1.14142 1.15240 1.15471 1.16113 1.16473 1.17134 1.17412 1.17826 1.18405 1.18860 1.19592 1.20168 1.20898 1.21544 1.22420 1.23036 1.23206 1.23851 1.24069 1.25151 1.25224 1.25532 1.25973 1.26665 1.27026 1.27951 1.28511 1.28747 1.29128 1.29884 1.30526 1.31178 1.31967 1.33397 1.34223 1.34508 1.35202 1.35353 1.36074 1.36361 1.37404 1.37935 1.38272 1.38590 1.39644 1.39921 1.40006 1.40911 1.41256 1.41647 1.42071 1.42555 1.43271 1.43418 1.43645 1.44575 1.45156 1.45218 1.45741 1.45920 1.46425 1.47210 1.48143 1.48828 1.49033 1.49641 1.50424 1.51187 1.51870 1.52708 1.53345 1.53586 1.53800 1.54306 1.55115 1.55712 1.56475 1.56515 1.57271 1.57733 1.58068 1.58859 1.59363 1.59824 1.60309 1.60487 1.61079 1.61964 1.63047 1.63265 1.64056 1.64734 1.65635 1.66345 1.67107 1.67412 1.68564 1.69034 1.69619 1.69932 1.71470 1.72134 1.72936 1.73339 1.74600 1.74775 1.75328 1.75618 1.75915 1.77175 1.77560 1.78381 1.79496 1.79874 1.80116 1.80621 1.81242 1.81863 1.82339 1.82975 1.83273 1.84025 1.84854 1.85550 1.86078 1.87174 1.88566 1.89136 1.89235 1.90292 1.91646 1.93276 1.93643 1.93988 1.94381 1.96125 1.96749 1.97186 1.97862 1.99287 1.99762 2.01577 2.02720 2.03254 2.04493 2.05285 2.05718 2.05799 2.07531 2.08127 2.08591 2.09137 2.09721 2.10626 2.11540 2.12432 2.13246 2.13398 2.15764 2.16346 2.17208 2.17839 2.18867 2.19174 2.20333 2.21375 2.22321 2.24714 2.25672 2.26645 2.27352 2.29038 2.31278 2.31989 2.33481 2.34308 2.37048 2.37873 2.38867 2.39622 2.40772 2.41042 2.41267 2.41368 2.43213 2.43507 2.44052 2.44665 2.45453 2.46437 2.46942 2.48815 2.49636 2.50930 2.51303 2.52495 2.53073 2.54564 2.55675 2.56570 2.57941 2.57973 2.59477 2.60554 2.61319 2.61971 2.62762 2.64532 2.65790 2.66491 2.67644 2.68197 2.68989 2.70152 2.70794 2.71541 2.72282 2.73699 2.75076 2.76235 2.76330 2.76769 2.77057 2.77110 2.78026 2.78774 2.79198 2.79865 2.80649 2.81381 2.81680 2.82312 2.82878 2.83195 2.84095 2.85340 2.86394 2.86724 2.87241 2.87903 2.88543 2.89076 2.89798 2.90219 2.90803 2.91328 2.91849 2.92541 2.93145 2.93480 2.94198 2.95192 2.96028 2.96694 2.97375 2.97751 2.98463 2.99108 2.99603 3.00057 3.00387 3.00963 3.01233 3.02683 3.03850 3.03875 3.04174 3.05095 3.05490 3.05833 3.06146 3.07232 3.07411 3.08351 3.08463 3.09064 3.09390 3.09779 3.10163 3.10510 3.11044 3.11574 3.12058 3.12500 3.13260 3.13660 3.14283 3.15602 3.15782 3.16132 3.16155 3.17180 3.17926 3.18660 3.19009 3.19415 3.20320 3.21043 3.21112 3.21291 3.21816 3.23073 3.23272 3.23751 3.23949 3.25023 3.25602 3.25760 3.26071 3.26389 3.27378 3.27460 3.28443 3.28866 3.29479 3.29963 3.30474 3.30950 3.31251 3.32145 3.32293 3.32975 3.33202 3.33906 3.34572 3.34694 3.36047 3.36414 3.36630 3.37121 3.37768 3.38915 3.39673 3.40080 3.40545 3.41350 3.41831 3.42895 3.43819 3.44238 3.45152 3.45716 3.46246 3.46679 3.46960 3.47166 3.47766 3.48605 3.49380 3.49758 3.49922 3.50098 3.50642 3.51276 3.51683 3.51931 3.53057 3.53345 3.54340 3.54550 3.55174 3.55901 3.56521 3.57154 3.57366 3.57689 3.58417 3.58746 3.59433 3.59721 3.60107 3.61523 3.61768 3.62079 3.62518 3.63125 3.64082 3.64346 3.65020 3.65909 3.66390 3.66887 3.67493 3.68135 3.68523 3.68678 3.68943 3.69668 3.70101 3.70690 3.72031 3.73017 3.73350 3.74485 3.74570 3.75549 3.76070 3.77582 3.78422 3.79197 3.79515 3.80436 3.80693 3.81252 3.82023 3.82829 3.83731 3.84085 3.85047 3.85693 3.85937 3.87283 3.87719 3.88260 3.88651 3.88800 3.89342 3.90037 3.90499 3.90677 3.91590 3.91796 3.92898 3.93285 3.94425 3.94631 3.94998 3.95283 3.96406 3.97279 3.98049 3.98200 3.99361 3.99768 3.99960 4.00768 4.01671 4.01843 4.02457 4.02792 4.04113 4.04648 4.04833 4.05351 4.05601 4.06535 4.06950 4.07230 4.07854 4.08993 4.09989 4.11310 4.11803 4.12284 4.13230 4.14027 4.14600 4.15039 4.15818 4.15918 4.17058 4.18407 4.18745 4.19003 4.19917 4.19991 4.20412 4.21238 4.21848 4.22734 4.23083 4.23985 4.24300 4.24790 4.25410 4.25794 4.26270 4.26310 4.27854 4.28259 4.29651 4.30505 4.30738 4.31632 4.32311 4.33100 4.33650 4.34850 4.35371 4.36081 4.36442 4.37330 4.38314 4.38871 4.39724 4.40530 4.40860 4.41618 4.42408 4.42707 4.43317 4.44248 4.44869 4.46027 4.46598 4.47967 4.48546 4.49003 4.49828 4.50245 4.51871 4.52545 4.52870 4.53178 4.54518 4.55573 4.56864 4.57428 4.57709 4.60779 4.61743 4.62022 4.62622 4.63714 4.64759 4.66828 4.67172 4.68301 4.68776 4.69807 4.71120 4.71558 4.71929 4.72774 4.73065 4.73773 4.74403 4.75242 4.77420 4.78229 4.79002 4.79561 4.81325 4.82488 4.83252 4.83429 4.83826 4.85166 4.85810 4.87266 4.88245 4.90579 4.92199 4.92451 4.94206 4.95231 4.95562 4.96503 4.97482 4.99695 5.01517 5.02100 5.02464 5.02656 5.03857 5.05095 5.06319 5.06533 5.06999 5.07561 5.10852 5.11183 5.11272 5.11921 5.12115 5.13457 5.13815 5.14133 5.15033 5.15828 5.16970 5.17843 5.18428 5.20113 5.21206 5.22134 5.23712 5.23933 5.24547 5.24868 5.25421 5.26462 5.26748 5.27545 5.28595 5.28875 5.29450 5.30340 5.31101 5.31402 5.32875 5.33537 5.34707 5.35675 5.37244 5.38219 5.39519 5.39990 5.41994 5.42445 5.43614 5.44390 5.45069 5.45440 5.45528 5.47905 5.48411 5.49020 5.49311 5.50341 5.50619 5.51589 5.52666 5.54192 5.55019 5.55894 5.57220 5.58327 5.58725 5.60577 5.62320 5.63640 5.65274 5.66662 5.67512 5.68795 5.69833 5.70466 5.72164 5.74803 5.75352 5.77192 5.77914 5.79668 5.80271 5.80779 5.82619 5.83753 5.84341 5.85493 5.90079 5.94753 5.95531 6.00961 6.03387 6.05548 6.06259 6.07072 6.10049 6.11479 6.14049 6.14785 6.17931 6.19586 6.21779 6.22902 6.25486 6.27970 6.31346 6.64870 6.78277 6.83529 16.09653 23.05816 23.11783 23.18011 23.22345 23.25697 23.26649 23.27910 23.31605 23.39070 23.46576 23.50003 23.59075 23.59541 23.67693 23.74064 23.76140 23.88550 23.97125 32.83080 32.93858 33.01241 33.07669 2-A. 2.2118 -0.8989 -0.6703 2.4798 -106.1392 -130.1416 -140.2955 -0.2372 -1.5471 2.9728 19.3863 -4.6162 -14.7701 -0.2372 -1.5471 2.9728 72.0663 -8.7900 -0.7249 -6.8148 10.9565 -25.5431 -2.6325 -7.9410 3.1129 2.9332 -3563.6598 -3303.4799 -1759.3886 27.1606 -40.5807 -20.9625 67.3178 -7.4759 46.5416 -1170.5519 -953.6192 -871.9689 38.0599 -1.6340 12.1108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-941.7850244 S2=0.767828 S2-1=0. S2A=0.75019 RMSD=2.205e-09 Dipole=0.8737442,-0.3439098,-0.2648721 Quadrupole=14.4078673,-3.4163275,-10.9915398,0.0456779,-1.2506399,2.165667 PG=C01 [X(C18H20B1N4)] 0 4.0162693191 1.4038729059 -0.1272819445 0 4.6290074833 0.3346360235 -0.782446271 0 3.8328947861 -0.729452785 -1.2067184548 0 2.4699510622 -0.7029776108 -0.9652091422 0 2.6498741148 1.3806730436 0.0911486276 0 4.592683905 2.2623928536 0.2191962392 0 5.7057941132 0.3321223103 -0.9607631234 0 4.2613409839 -1.5857383017 -1.7288681259 0 1.783971983 -1.4949522489 -1.2816482446 0 2.0996858486 2.1861573649 0.5894348115 0 1.8914713568 0.3395887424 -0.3252865799 0 -0.606370527 -0.545693395 -0.8850056146 0 -0.4123816261 1.6550272811 0.2076656466 0 -1.8458701953 0.1483133087 -0.9392944865 0 -1.7276839462 1.4648692683 -0.2939411992 0 -1.4968774834 -2.3093235754 -2.0514907253 0 -2.9380164364 -0.4508183924 -1.5540920527 0 -0.9398288428 3.7725565371 0.9057373683 0 -2.6682561089 2.4775744264 -0.1498021722 0 -2.7552339497 -1.7136332529 -2.1237877602 0 -1.3319344681 -3.2932173174 -2.5049105629 0 -3.9111994328 0.0459345511 -1.6018507123 0 -2.2598007713 3.661242361 0.4683562235 0 -0.5993879725 4.7012688336 1.3776964845 0 -3.69265558 2.3645031709 -0.5160073848 0 -3.5760112687 -2.2303049803 -2.6245681821 0 -2.9520191287 4.4942748918 0.6040775352 0 0.3966804184 0.2940686125 0.0256416499 0 -0.0336697599 2.7985012013 0.7924773788 0 -0.4459946214 -1.7535587823 -1.4411499914 0 0.3540610144 -0.2969553717 1.2007301245 0 -0.3977049932 -2.3967174945 2.3491627435 0 -1.8130335443 -2.3137297057 2.0691148537 0 -2.2676032399 -3.313524965 2.1414118283 0 -2.3002473448 -1.6613026631 2.8079379685 0 -2.0240160534 -1.9086356819 1.0604582685 0 0.2555753424 -1.2232952895 2.6597815344 0 -0.3115535512 -0.5030148316 3.2559686778 0 1.3194232146 -1.320684317 2.8966101593 0 0.329098168 -3.3653361364 1.5597696857 0 1.3525614058 -3.4678001148 1.9497692942 0 -0.1615251083 -4.3482961587 1.6301394728 0 0.3813034351 -3.0753903162 0.4915871541