Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF14 water EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 77 77 616 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C21H22N)] C1[X(C21H22N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.2431,-.7892,-.1912;1.626,.3682,-.9251;1.7359,1.6572,-.1713;.8888,1.9374,.9416;1.0556,3.1701,1.6296;1.8263,-2.1046,-.7949;2.6633,2.5847,-.5717;3.7186,-.6779,-.1187;-.1166,1.0494,1.3976;2.0271,4.0955,1.1821;2.8096,3.8131,.0995;.242,3.4594,2.7492;.3801,-2.3678,-.5605;-.889,1.3579,2.4849;-.7056,2.5709,3.1753;-.5123,-2.4048,-1.5514;-1.9535,-2.6312,-1.4302;-2.5994,-2.8201,-.2042;-2.7253,-2.6298,-2.5939;-3.9716,-2.9947,-.1505;-4.1005,-2.8049,-2.5402;-4.7291,-2.9855,-1.3171;.5892,.1051,-1.1274;2.1426,.429,-1.8822;2.4457,-2.8634,-.3169;2.0795,-2.0632,-1.8539;3.298,2.3672,-1.422;3.9897,.2579,.3601;4.1243,-.7118,-1.1265;4.1031,-1.5079,.4667;-.3033,.1139,.8849;2.1367,5.0338,1.7119;3.5476,4.5247,-.2452;.3843,4.4009,3.2656;.0903,-2.532,.4728;-1.6509,.6635,2.8135;-1.3218,2.7992,4.0348;-.1561,-2.2382,-2.5644;-2.034,-2.8252,.7188;-2.2403,-2.4834,-3.5518;-4.4554,-3.1361,.8072;-4.6797,-2.7971,-3.4541;-5.8019,-3.1187,-1.2695;1.8967,-.7823,.773; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517882/Gau-2335002.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517882/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=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 Optimization naftifine CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.503 1.5061 1.4815 1.0245 1.4973 1.0887 1.0893 1.4264 1.3713 1.4215 1.4168 1.4143 1.4139 1.4885 1.09 1.0896 1.4075 1.0831 1.0856 1.087 1.086 1.369 1.083 1.3654 1.0831 1.0816 1.3671 1.0833 1.334 1.0856 1.4078 1.082 1.0819 1.4639 1.0867 1.3985 1.3964 1.3843 1.0825 1.3873 1.0836 1.391 1.0822 1.387 1.0821 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.299 112.0225 108.3999 111.1499 106.8263 106.8645 112.7654 107.1934 106.1008 111.8062 111.0719 107.574 121.2235 119.0037 119.7706 118.5737 123.3225 118.1036 119.6608 119.5469 120.7912 111.1087 105.9619 106.9826 111.1014 112.6817 108.6929 121.427 119.322 119.251 109.5744 108.9047 108.7661 110.0335 109.4335 110.1064 120.9795 120.7607 118.2539 120.6147 118.7901 120.5949 119.9328 119.5526 120.5137 120.8472 118.667 120.4858 122.5371 115.8491 121.6136 120.6813 119.5984 119.7197 119.8261 120.3534 119.818 126.9711 117.9665 115.0566 123.2396 118.3621 118.3834 120.5932 120.4583 118.9473 121.0278 119.303 119.6682 120.4213 119.6051 119.9734 119.9936 119.7995 120.2066 119.5795 120.1418 120.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 165.9518 42.4785 -72.2476 -68.9183 167.6084 52.8823 48.7503 -74.723 170.5509 -68.6383 170.5774 54.7349 165.7455 44.9612 -70.8813 49.5157 -71.2686 172.8889 57.3201 -63.0834 176.9083 -177.4678 62.1287 -57.8796 -61.2615 178.335 58.3267 -76.3203 104.2231 44.5555 -134.9011 164.7323 -14.7243 179.032 -1.1198 -1.5155 178.3327 179.9683 -0.1035 0.5037 -179.5681 1.411 -178.96 -178.4453 1.1837 178.9553 -1.9397 -1.1958 177.9092 -0.2884 179.5096 -179.9126 -0.1147 -0.2206 179.722 179.4041 -0.6533 113.4851 -66.6707 -128.8089 51.0353 -6.5595 173.2847 0.6523 -179.6959 -179.2759 0.3759 0.2321 179.9616 -178.8947 0.8348 -0.753 179.5985 179.4527 -0.1957 -0.7669 179.8132 179.2916 -0.1283 -178.8713 0.2097 1.2933 -179.6257 0.7711 -179.8058 -178.9581 0.4651 1.2507 179.8231 -177.8533 0.7191 178.2799 -1.3092 -0.2922 -179.8814 -178.356 1.2749 0.2869 179.9178 0.0306 -179.7837 179.6258 -0.1884 -0.0183 179.7962 -179.6479 0.1666 0.2434 -179.763 -179.943 0.0505 -0.249 179.7575 179.9373 -0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 638 A 616 A 968 638 1643.9259528932 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.37D-07 NBFU= 611 Berny optimization. local minimum Step number 49 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00317 0.00421 0.00622 0.00658 0.00834 0.01573 0.01679 0.01727 0.01857 0.01869 0.01943 0.02011 0.02077 0.02114 0.02132 0.02150 0.02191 0.02208 0.02224 0.02227 0.02231 0.02240 0.02246 0.02252 0.02257 0.02268 0.02281 0.02328 0.02361 0.02379 0.02420 0.03100 0.03598 0.04722 0.04985 0.05277 0.05607 0.05728 0.06075 0.06136 0.06438 0.08419 0.09788 0.12793 0.13020 0.13697 0.14786 0.15586 0.15784 0.15857 0.15964 0.15970 0.15998 0.16000 0.16001 0.16008 0.16011 0.16021 0.16028 0.16122 0.16149 0.16358 0.17361 0.18641 0.20113 0.21819 0.21902 0.22001 0.22106 0.22466 0.22626 0.23233 0.23432 0.23846 0.23999 0.24727 0.24921 0.25947 0.29207 0.31503 0.31875 0.33689 0.34177 0.34780 0.34921 0.35001 0.35109 0.35189 0.35252 0.35325 0.35339 0.35391 0.35571 0.35604 0.35616 0.35640 0.35721 0.35735 0.35747 0.35753 0.35767 0.35800 0.35922 0.36147 0.37297 0.38259 0.38714 0.41777 0.42023 0.42443 0.42755 0.42884 0.43284 0.43607 0.43952 0.46597 0.46727 0.47602 0.48012 0.48699 0.49521 0.50311 0.50732 0.52180 0.58931 -3.99719769e-10 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.88488 2.88525 2.82833 1.93584 2.84388 2.05462 2.05732 2.71149 2.60752 2.71082 2.68944 2.68372 2.68466 2.82019 2.06110 2.05995 2.66977 2.04928 2.05519 2.05757 2.05660 2.60060 2.04366 2.59460 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67181 2.04922 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64125 2.04910 2.63565 2.04897 2.04875 1.94982 1.95057 1.87751 1.94437 1.86456 1.87185 1.95933 1.86277 1.84609 1.95221 1.94765 1.89014 2.11306 2.08042 2.08970 2.06782 2.15628 2.05907 2.08746 2.08413 2.11157 1.92416 1.84487 1.85823 1.94747 1.97381 1.90881 2.12062 2.08087 2.08169 1.90086 1.88881 1.89313 1.92784 1.92170 1.93061 2.11431 2.10177 2.06708 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 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1.90086 1.88881 1.89313 1.92784 1.92171 1.93061 2.11431 2.10178 2.06707 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 2.15527 2.01479 2.11211 2.10589 2.08594 2.09136 2.09182 2.09982 2.09153 2.20354 2.06524 2.01436 2.13870 2.07734 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09098 2.09689 2.08772 2.09696 2.09846 2.72212 0.57730 -1.43307 -1.36917 2.76920 0.75883 0.68111 -1.46370 2.80911 -1.27092 2.90519 0.87620 2.81694 0.70987 -1.31912 0.77789 -1.32918 2.92501 0.93647 -1.15991 3.02801 3.13137 1.03498 -1.06028 -1.11721 3.06959 0.97432 -1.41354 1.72435 0.68000 -2.46530 2.80059 -0.34470 3.11749 -0.03001 -0.02038 3.11530 -3.12476 0.01386 0.01319 -3.13138 0.01242 -3.13642 -3.12359 0.01075 3.13889 -0.01029 -0.00859 3.12542 0.00307 3.13969 -3.13115 0.00546 -0.00419 3.14026 3.13005 -0.00868 1.93365 -1.16016 -2.30512 0.88426 -0.14434 3.04503 0.00264 3.14100 -3.13598 0.00238 -0.00033 3.13785 -3.13448 0.00370 -0.01081 3.13404 3.13586 -0.00248 -0.00488 -3.14068 3.13379 -0.00201 -3.05490 0.07503 0.03634 -3.11692 0.00725 -3.14011 -3.13092 0.00491 0.29227 -2.88295 -2.83795 0.27002 3.12458 0.00391 0.01642 -3.10426 -3.12947 0.01515 -0.02010 3.12452 -0.00317 -3.13479 3.11766 -0.01395 0.01048 -3.13594 -3.13416 0.00260 -0.00683 -3.13815 3.12475 -0.00657 0.00321 3.13452 -3.13354 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000345 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.470746e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0876 1.0888 1.0883 1.3762 1.0815 1.373 1.0848 1.0837 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7163 111.7592 107.5735 111.4042 106.8317 107.2489 112.2611 106.7289 105.7731 111.8537 111.5919 108.2971 121.0693 119.1992 119.7312 118.4773 123.546 117.9759 119.6025 119.4121 120.984 110.2461 105.7034 106.4689 111.5816 113.0909 109.3669 121.5025 119.2252 119.2721 108.9111 108.2207 108.4686 110.4569 110.1056 110.6159 121.1412 120.4224 118.435 120.6746 118.6524 120.6724 120.0015 119.515 120.4832 120.9565 118.4537 120.5896 123.4881 115.4394 121.0151 120.6582 119.5157 119.8258 119.8526 120.3108 119.8358 126.2534 118.3292 115.4143 122.5385 119.0232 118.4111 120.6005 120.0788 119.31 120.9299 119.1892 119.8806 120.3791 119.6401 119.9784 120.0522 119.8046 120.1426 119.6177 120.1471 120.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 155.9648 33.0751 -82.11 -78.4487 158.6617 43.4765 39.0234 -83.8663 160.9486 -72.817 166.4559 50.2036 161.4009 40.6738 -75.5785 44.572 -76.1551 167.5926 53.6548 -66.4592 173.4906 179.4131 59.2991 -60.751 -64.0122 175.8738 55.8236 -80.9901 98.798 38.962 -141.2499 160.4623 -19.7496 178.6195 -1.7197 -1.1675 178.4934 -179.0356 0.7938 0.7554 -179.4153 0.7115 -179.7039 -178.9684 0.6161 179.8453 -0.5896 -0.4923 179.0729 0.1761 179.8909 -179.4018 0.313 -0.2399 179.9239 179.3388 -0.4975 110.7884 -66.4754 -132.074 50.6622 -8.2723 174.464 0.151 179.9658 -179.6783 0.1366 -0.0186 179.7855 -179.5922 0.2119 -0.6194 179.5675 179.6715 -0.1415 -0.28 -179.9482 179.5528 -0.1154 -175.0332 4.2984 2.0835 -178.5848 0.4153 -179.9149 -179.3882 0.2816 16.7503 -165.1756 -162.5984 15.4757 179.0268 0.2261 0.9414 -177.8592 -179.3065 0.8674 -1.1525 179.0215 -0.1819 -179.6105 178.6279 -0.8007 0.6004 -179.6765 -179.5747 0.1483 -0.3916 -179.8028 179.035 -0.3762 0.1843 179.595 -179.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0432412133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.243,-.7892,-.1912;1.626,.3682,-.9251;1.7359,1.6572,-.1713;.8888,1.9374,.9416;1.0556,3.1701,1.6296;1.8263,-2.1046,-.7949;2.6633,2.5847,-.5717;3.7186,-.6779,-.1187;-.1165,1.0494,1.3976;2.0271,4.0955,1.1821;2.8096,3.8131,.0995;.242,3.4594,2.7492;.3801,-2.3678,-.5605;-.889,1.3579,2.4849;-.7056,2.5709,3.1754;-.5123,-2.4048,-1.5514;-1.9535,-2.6312,-1.4302;-2.5994,-2.82,-.2042;-2.7253,-2.6298,-2.594;-3.9716,-2.9947,-.1504;-4.1005,-2.8049,-2.5402;-4.7291,-2.9856,-1.3171;.5892,.1051,-1.1274;2.1426,.429,-1.8822;2.4457,-2.8634,-.3169;2.0795,-2.0632,-1.8539;3.298,2.3672,-1.422;3.9897,.2579,.3601;4.1243,-.7118,-1.1265;4.1031,-1.5079,.4667;-.3033,.1139,.8849;2.1367,5.0338,1.7119;3.5476,4.5247,-.2453;.3843,4.4009,3.2656;.0903,-2.532,.4728;-1.6509,.6635,2.8135;-1.3218,2.7992,4.0348;-.1561,-2.2382,-2.5644;-2.034,-2.8252,.7188;-2.2403,-2.4834,-3.5518;-4.4554,-3.1361,.8072;-4.6797,-2.7971,-3.4541;-5.8019,-3.1187,-1.2695;1.8967,-.7824,.773; 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0.4199091 0.1758278 0.1344619 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= 636 636 636 636 636 MxSgAt= 44 MxSgA2= 44. 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 NBasis= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 -1.27589928e+00 -3.61815329e+00 -1.30791257e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000717798 -0.001059657 0.004950408 -0.004543516 0.004004312 -0.006230472 -0.001547951 -0.001452352 -0.001517608 -0.000617007 -0.004289556 -0.001948926 0.001007708 0.004617790 0.002337796 -0.000487107 -0.006740076 -0.002282568 0.004150009 0.001422010 -0.003860687 0.008881675 0.000681555 0.000867657 -0.000820672 -0.005021011 -0.003286057 0.000073540 0.004066029 0.002966859 0.003886544 0.002044098 -0.002846498 0.001053897 0.004337592 0.002336352 0.001081563 -0.002005065 0.002447841 -0.004022504 -0.002477122 0.002657235 -0.003839544 -0.000155920 0.003828207 -0.001004546 -0.000347760 -0.002128384 0.004494898 0.000801640 -0.000655131 0.001451254 -0.000169314 0.005619870 0.000730655 0.000709760 -0.005467450 -0.001805450 -0.000624588 0.004519885 -0.002430305 0.000060575 -0.004446599 -0.005478902 -0.000941621 0.000306734 0.000165953 -0.000121479 0.001138072 0.000585344 -0.000396596 0.000136384 0.000501974 -0.000454587 0.000640738 0.000039037 0.000645985 -0.000563130 0.000605205 -0.000320142 -0.000638892 -0.000400929 0.001444444 0.000411025 -0.000201219 -0.000082570 -0.001678189 0.000201329 -0.001427653 0.000925150 0.000502493 -0.000229072 -0.000452598 -0.000028114 0.000933114 0.000773336 0.001148422 0.000988449 -0.000537645 0.000345713 0.001113324 0.000308603 -0.000250234 0.000493872 0.000510490 -0.001179472 -0.000881249 0.000603445 -0.000917198 0.000295627 0.001212869 0.000286176 0.000301049 -0.001021982 0.001016744 0.000085661 0.000487231 0.000709786 0.000127182 -0.000837090 -0.000756152 -0.000209834 0.001346170 -0.000893345 -0.000009301 -0.001303199 -0.001523071 -0.000250560 0.000067991 -0.000890481 0.000493017 0.000302759 0.008881675 0.002331122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -868.357539431876 -868.357539794915 -0.000000363039 -868.357539795414 -0.000000000499 -868.357539801141 -0.000000005727 -868.357539801177 -0.000000000036 -868.357539801144 0.000000000033 -868.357539801315 -0.000000000171 -868.357539801 7 8.642087086043e+02 -5.316228612068e+03 1.921978722737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT351644.600S Fri Nov 1 14:29:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.148145 -0.457209 0.391741 0.109015 0.117832 -0.693796 -0.197785 -0.367535 -0.195851 -0.264316 -0.417450 0.030886 0.025855 -0.259088 -0.457314 -0.205695 1.002908 -0.203184 -0.091088 -0.719498 -0.367590 -0.183883 0.246683 0.227531 0.219660 0.227213 0.160987 0.212634 0.209962 0.197332 0.224726 0.161878 0.166394 0.160499 0.174767 0.166587 0.165397 0.162468 0.157076 0.160021 0.164875 0.164601 0.164542 0.359068 1.00000 -14.43145 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79926 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38307 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 0.00370 0.01186 0.01508 0.01712 0.02403 0.02693 0.02923 0.03204 0.03621 0.04278 0.04724 0.04831 0.05314 0.05552 0.05932 0.06184 0.06407 0.06809 0.07022 0.07214 0.07871 0.08078 0.08692 0.08729 0.09155 0.09553 0.09860 0.10050 0.10461 0.10825 0.11049 0.11679 0.12013 0.12666 0.12711 0.13320 0.13578 0.13807 0.14141 0.14288 0.14465 0.14622 0.15088 0.15339 0.15796 0.15933 0.16216 0.16327 0.16595 0.16852 0.17139 0.17197 0.17649 0.17701 0.17874 0.18276 0.18498 0.18687 0.19053 0.19430 0.19553 0.19795 0.20201 0.20468 0.20557 0.20912 0.20972 0.21296 0.21583 0.21736 0.21820 0.22372 0.22559 0.22943 0.23214 0.23560 0.23789 0.23983 0.24160 0.24506 0.24589 0.24727 0.24758 0.25132 0.25388 0.25712 0.26225 0.26370 0.26576 0.26879 0.26966 0.27555 0.28034 0.28108 0.28356 0.28736 0.28971 0.29387 0.29688 0.29976 0.30415 0.30595 0.31014 0.31400 0.31759 0.31992 0.32163 0.32803 0.32928 0.33442 0.33525 0.33669 0.33976 0.34754 0.35381 0.35620 0.35986 0.36488 0.37219 0.37769 0.38821 0.39257 0.40667 0.41137 0.42127 0.42922 0.43445 0.45915 0.46905 0.47536 0.48063 0.48201 0.48774 0.50537 0.51692 0.52270 0.53438 0.53547 0.53628 0.54138 0.54445 0.54561 0.55015 0.55186 0.55477 0.55879 0.56112 0.56453 0.56838 0.57236 0.57841 0.58518 0.58967 0.59317 0.59790 0.60387 0.61028 0.61708 0.62096 0.62776 0.63471 0.63914 0.64037 0.64613 0.64961 0.65412 0.65821 0.66370 0.67516 0.67929 0.68302 0.68752 0.69106 0.69487 0.69538 0.70344 0.70547 0.70740 0.71148 0.71555 0.71775 0.72264 0.72667 0.72931 0.73602 0.73737 0.73991 0.74434 0.74677 0.74994 0.75708 0.76208 0.77160 0.77361 0.77945 0.78569 0.78686 0.80009 0.80296 0.81277 0.82025 0.82861 0.83468 0.83866 0.84268 0.84899 0.85186 0.85462 0.85781 0.86642 0.87725 0.88492 0.88970 0.90030 0.90317 0.91120 0.91760 0.92325 0.92605 0.92885 0.94098 0.94584 0.96029 0.97359 0.98200 0.98703 0.98944 0.99288 1.00929 1.01885 1.01980 1.03012 1.03658 1.05024 1.05271 1.05802 1.06011 1.06516 1.08705 1.09054 1.09496 1.09674 1.10512 1.11669 1.12677 1.13543 1.14071 1.14232 1.15953 1.16720 1.17657 1.18837 1.18894 1.20808 1.21049 1.23853 1.26850 1.28881 1.31384 1.33749 1.37147 1.37934 1.40161 1.42343 1.42502 1.44072 1.46316 1.47357 1.47946 1.48177 1.49133 1.49807 1.50112 1.50734 1.50777 1.51349 1.51973 1.52691 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64630 1.64780 1.65634 1.66672 1.67087 1.67625 1.69046 1.69360 1.70554 1.72053 1.72690 1.73868 1.74172 1.74742 1.75251 1.75418 1.76779 1.77557 1.77900 1.78169 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87331 1.88832 1.89046 1.89620 1.90773 1.91143 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26747 2.26979 2.28126 2.29448 2.31786 2.33866 2.34856 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42831 2.43169 2.44348 2.44398 2.45263 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61401 2.62772 2.63109 2.64566 2.65661 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74723 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81215 2.81808 2.81983 2.82579 2.83352 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97918 3.00361 3.04889 3.05477 3.07250 3.07518 3.09395 3.10249 3.12158 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28279 3.32671 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48283 3.49979 3.51749 3.52785 3.53421 3.55045 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80554 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16924 4.23370 4.24499 4.31804 4.43443 4.51573 4.68093 4.69748 4.74142 4.82813 4.83718 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97693 24.00058 24.05879 24.09822 24.11401 24.12518 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180589 -0.665748 0.391998 -0.110825 0.134935 -0.663132 -0.062099 -0.338409 0.056882 -0.214071 -0.444215 0.185654 -0.271726 -0.239853 -0.659470 0.061402 0.701214 -0.325157 -0.170780 -0.333952 -0.201905 -0.297337 0.241274 0.234386 0.219583 0.232486 0.167396 0.203100 0.206421 0.197929 0.216310 0.164531 0.169042 0.162177 0.190602 0.179602 0.166792 0.167709 0.161119 0.161613 0.166320 0.166463 0.166401 0.344749 1.00000 -1.70920014e+00 -3.98506328e+00 -9.73533922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3444 -10.1290 -2.4745 11.2957 -101.9036 -85.7210 -123.6338 13.5571 4.5028 -1.2151 1.8492 18.0318 -19.8810 13.5571 4.5028 -1.2151 -66.3328 -87.6823 -14.6973 -46.6948 12.7460 47.0726 8.3642 -36.3676 -32.4367 -14.8363 -6782.8189 -2489.3507 -601.7919 177.1034 138.5569 107.1490 -10.8239 37.4828 27.7664 -1499.5054 -1332.6853 -548.4714 -48.3345 26.1599 42.1067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -868.3575398 6.422E-9 2.373E-6 16.8593754,-10.038027,-6.8213484,-1.080386,-7.1655445,6.737005 C01 [X(C21H22N1)] 4.1718648 -1.3168044 -0.781942 0.000004029 0.000001224 0.000004592 -0.000002198 -0.000001573 -0.000003622 0.000000015 0.000000030 -0.000000444 -0.000000654 -0.000002427 -0.000004032 0.000000489 0.000002426 -0.000001759 -0.000003343 -0.000006274 -0.000001923 0.000002436 -0.000000144 -0.000002022 -0.000001423 -0.000002444 0.000001460 0.000003328 0.000002058 -0.000002711 0.000002033 0.000000449 -0.000004850 0.000001416 -0.000001616 -0.000004123 0.000003083 0.000003341 -0.000004470 -0.000001328 -0.000002057 0.000002898 0.000000552 0.000004668 -0.000000081 0.000000648 0.000002070 -0.000003403 -0.000001735 -0.000000234 0.000002298 0.000000057 -0.000000902 0.000003426 -0.000000839 0.000001988 0.000001452 -0.000002084 -0.000001198 0.000002697 -0.000001264 0.000001796 0.000001811 -0.000000905 0.000000521 0.000003629 -0.000000835 0.000001572 0.000002626 0.000000921 -0.000002140 0.000001509 0.000000638 -0.000002214 -0.000001065 -0.000001324 -0.000000867 0.000004196 -0.000000561 -0.000002299 0.000002657 0.000000986 -0.000002766 -0.000002659 -0.000000438 -0.000002475 -0.000000481 -0.000000442 -0.000003762 0.000001017 -0.000000900 -0.000001912 0.000001292 -0.000000273 0.000000878 0.000000483 0.000002452 0.000001225 -0.000005300 0.000001791 -0.000000864 -0.000004904 0.000002269 0.000003622 -0.000004735 -0.000001396 0.000001325 0.000002934 0.000000541 0.000003383 -0.000000705 0.000001367 0.000004948 -0.000003013 -0.000000897 -0.000002739 0.000002248 -0.000001029 0.000000909 0.000002149 -0.000001213 -0.000002079 0.000002979 -0.000000975 0.000003902 0.000002089 -0.000000900 -0.000001143 0.000002912 -0.000000954 0.000002544 0.000002803 -0.000001141 -0.000000751 0.000000148 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4429,-.8182,-.3797;1.8561,.4033,-1.0828;1.823,1.614,-.1896;.7762,1.7943,.775;.8155,2.954,1.6184;1.9592,-2.1208,-1.0124;2.8207,2.5606,-.3017;3.9374,-.7607,-.3224;-.3078,.8866,.9381;1.8697,3.894,1.4699;2.8485,3.7055,.5257;-.2075,3.149,2.5846;.5291,-2.365,-.6626;-1.2844,1.1067,1.8824;-1.235,2.2457,2.7187;-.4702,-2.298,-1.5504;-1.904,-2.4255,-1.2561;-2.4238,-2.2962,.0447;-2.8,-2.6458,-2.3149;-3.7913,-2.4045,.2748;-4.1695,-2.7584,-2.0826;-4.6701,-2.6401,-.7862;.8615,.1222,-1.4205;2.4805,.5688,-1.9591;2.6086,-2.9014,-.6141;2.1264,-2.024,-2.0852;3.6026,2.4209,-1.04;4.2369,.1847,.124;4.3203,-.8399,-1.3386;4.2912,-1.5906,.2862;-.3846,.0074,.3132;1.8834,4.7664,2.1146;3.6477,4.4283,.4104;-.1618,4.0307,3.2151;.3325,-2.5609,.388;-2.1005,.3996,1.9818;-2.0107,2.4052,3.459;-.2218,-2.1228,-2.5953;-1.7605,-2.0911,.8768;-2.4142,-2.7314,-3.3254;-4.1758,-2.296,1.2828;-4.8443,-2.9337,-2.913;-5.7356,-2.7207,-.6031;2.1015,-.8128,.5861; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF14 water EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4429,-.8182,-.3797;1.8561,.4033,-1.0828;1.823,1.614,-.1896;.7762,1.7943,.775;.8155,2.954,1.6183;1.9592,-2.1208,-1.0124;2.8207,2.5606,-.3017;3.9374,-.7607,-.3224;-.3078,.8866,.9381;1.8697,3.894,1.4699;2.8485,3.7055,.5257;-.2075,3.149,2.5846;.5291,-2.365,-.6626;-1.2844,1.1067,1.8824;-1.235,2.2457,2.7187;-.4702,-2.298,-1.5504;-1.904,-2.4255,-1.2561;-2.4238,-2.2962,.0447;-2.8,-2.6458,-2.3149;-3.7913,-2.4045,.2748;-4.1695,-2.7584,-2.0826;-4.6701,-2.6401,-.7862;.8615,.1222,-1.4205;2.4805,.5688,-1.9591;2.6086,-2.9014,-.6141;2.1264,-2.024,-2.0852;3.6026,2.4209,-1.04;4.2369,.1847,.124;4.3203,-.8399,-1.3386;4.2912,-1.5906,.2862;-.3846,.0074,.3132;1.8834,4.7664,2.1146;3.6477,4.4283,.4104;-.1618,4.0307,3.2151;.3325,-2.5609,.388;-2.1005,.3996,1.9818;-2.0107,2.4052,3.459;-.2218,-2.1228,-2.5953;-1.7605,-2.0911,.8768;-2.4142,-2.7314,-3.3254;-4.1758,-2.296,1.2828;-4.8443,-2.9337,-2.913;-5.7356,-2.7207,-.6031;2.1015,-.8128,.5861; Optimization naftifine CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0876 1.0888 1.0883 1.3762 1.0815 1.373 1.0848 1.0837 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7163 111.7592 107.5735 111.4042 106.8317 107.2489 112.2611 106.7289 105.7731 111.8537 111.5919 108.2971 121.0693 119.1992 119.7312 118.4773 123.546 117.9759 119.6025 119.4121 120.984 110.2461 105.7034 106.4689 111.5816 113.0909 109.3669 121.5025 119.2252 119.2721 108.9111 108.2207 108.4686 110.4569 110.1056 110.6159 121.1412 120.4224 118.435 120.6746 118.6524 120.6724 120.0015 119.515 120.4832 120.9565 118.4537 120.5896 123.4881 115.4394 121.0151 120.6582 119.5157 119.8258 119.8526 120.3108 119.8358 126.2534 118.3292 115.4143 122.5385 119.0232 118.4111 120.6005 120.0788 119.31 120.9299 119.1892 119.8806 120.3791 119.6401 119.9784 120.0522 119.8046 120.1426 119.6177 120.1471 120.2326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 155.9648 33.0751 -82.11 -78.4487 158.6617 43.4765 39.0234 -83.8663 160.9486 -72.817 166.4559 50.2036 161.4009 40.6738 -75.5785 44.572 -76.1551 167.5926 53.6548 -66.4592 173.4906 179.4131 59.2991 -60.751 -64.0122 175.8738 55.8236 -80.9901 98.798 38.962 -141.2499 160.4623 -19.7496 178.6195 -1.7197 -1.1675 178.4934 -179.0356 0.7938 0.7554 -179.4153 0.7115 -179.7039 -178.9684 0.6161 179.8453 -0.5896 -0.4923 179.0729 0.1761 179.8909 -179.4018 0.313 -0.2399 179.9239 179.3388 -0.4975 110.7884 -66.4754 -132.074 50.6622 -8.2723 174.464 0.151 179.9658 -179.6783 0.1366 -0.0186 179.7855 -179.5922 0.2119 -0.6194 179.5675 179.6715 -0.1415 -0.28 -179.9482 179.5528 -0.1154 -175.0332 4.2984 2.0835 -178.5848 0.4153 -179.9149 -179.3882 0.2816 16.7503 -165.1756 -162.5984 15.4757 179.0268 0.2261 0.9414 -177.8592 -179.3065 0.8674 -1.1525 179.0215 -0.1819 -179.6105 178.6279 -0.8007 0.6004 -179.6765 -179.5747 0.1483 -0.3916 -179.8028 179.035 -0.3762 0.1843 179.595 -179.5378 -0.1271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00240 0.00314 0.00399 0.00519 0.00641 0.00860 0.01375 0.01478 0.01595 0.01629 0.01687 0.01731 0.01741 0.01807 0.01843 0.01971 0.02186 0.02241 0.02324 0.02342 0.02389 0.02429 0.02472 0.02493 0.02554 0.02613 0.02733 0.02758 0.02790 0.02816 0.02857 0.02894 0.03148 0.03844 0.04347 0.04370 0.04465 0.04674 0.04732 0.04838 0.05370 0.06400 0.07633 0.08074 0.10707 0.10866 0.11112 0.11338 0.11692 0.11775 0.11795 0.12088 0.12111 0.12207 0.12430 0.12532 0.12584 0.12936 0.13162 0.13638 0.13853 0.16328 0.17081 0.17534 0.17775 0.18152 0.18526 0.18812 0.19025 0.19220 0.19376 0.19671 0.19771 0.19792 0.20230 0.20299 0.22319 0.22805 0.23768 0.24033 0.26518 0.27372 0.27516 0.28741 0.30089 0.31790 0.33110 0.33425 0.34011 0.34293 0.34551 0.34797 0.34827 0.34929 0.34965 0.35268 0.35411 0.35414 0.35520 0.35575 0.35602 0.35636 0.35663 0.35691 0.35777 0.35796 0.35820 0.35887 0.36208 0.36424 0.37740 0.39290 0.39976 0.40678 0.41709 0.42219 0.42736 0.45477 0.45836 0.47967 0.48438 0.49405 0.49876 0.50375 0.53215 0.60198 Angle between quadratic step and forces= 69.11 degrees. 1 2 0.00005338 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.88488 2.88525 2.82833 1.93584 2.84388 2.05462 2.05732 2.71149 2.60752 2.71082 2.68944 2.68372 2.68466 2.82019 2.06110 2.05995 2.66977 2.04928 2.05519 2.05757 2.05660 2.60060 2.04366 2.59460 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67181 2.04922 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64125 2.04910 2.63565 2.04897 2.04875 1.94982 1.95057 1.87751 1.94437 1.86456 1.87185 1.95933 1.86277 1.84609 1.95221 1.94765 1.89014 2.11306 2.08042 2.08970 2.06782 2.15628 2.05907 2.08746 2.08413 2.11157 1.92416 1.84487 1.85823 1.94747 1.97381 1.90881 2.12062 2.08087 2.08169 1.90086 1.88881 1.89313 1.92784 1.92170 1.93061 2.11431 2.10177 2.06708 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 2.15527 2.01480 2.11211 2.10588 2.08594 2.09135 2.09182 2.09982 2.09153 2.20354 2.06523 2.01436 2.13870 2.07735 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09099 2.09688 2.08772 2.09696 2.09846 2.72210 0.57727 -1.43309 -1.36919 2.76917 0.75881 0.68109 -1.46374 2.80908 -1.27090 2.90520 0.87622 2.81698 0.70989 -1.31909 0.77793 -1.32916 2.92504 0.93645 -1.15993 3.02798 3.13135 1.03497 -1.06031 -1.11722 3.06958 0.97431 -1.41354 1.72435 0.68001 -2.46528 2.80060 -0.34470 3.11750 -0.03001 -0.02038 3.11530 -3.12476 0.01385 0.01318 -3.13139 0.01242 -3.13643 -3.12359 0.01075 3.13889 -0.01029 -0.00859 3.12541 0.00307 3.13969 -3.13115 0.00546 -0.00419 3.14026 3.13005 -0.00868 1.93362 -1.16021 -2.30513 0.88422 -0.14438 3.04497 0.00263 3.14100 -3.13598 0.00238 -0.00032 3.13785 -3.13447 0.00370 -0.01081 3.13404 3.13586 -0.00247 -0.00489 -3.14069 3.13379 -0.00201 -3.05491 0.07502 0.03636 -3.11689 0.00725 -3.14011 -3.13091 0.00491 0.29235 -2.88286 -2.83788 0.27010 3.12461 0.00395 0.01643 -3.10423 -3.12949 0.01514 -0.02011 3.12451 -0.00318 -3.13479 3.11764 -0.01397 0.01048 -3.13595 -3.13417 0.00259 -0.00683 -3.13815 3.12475 -0.00657 0.00322 3.13452 -3.13353 -0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00003 0.00005 0.00003 0.00003 0.00005 0.00004 0.00005 0.00007 0.00005 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00008 -0.00007 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 2.88488 2.88528 2.82832 1.93584 2.84388 2.05462 2.05732 2.71149 2.60753 2.71082 2.68944 2.68372 2.68465 2.82019 2.06110 2.05995 2.66976 2.04928 2.05519 2.05757 2.05660 2.60060 2.04366 2.59459 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67180 2.04921 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64124 2.04910 2.63565 2.04897 2.04874 1.94981 1.95058 1.87751 1.94437 1.86455 1.87186 1.95932 1.86276 1.84610 1.95221 1.94765 1.89016 2.11305 2.08042 2.08971 2.06782 2.15629 2.05907 2.08746 2.08414 2.11157 1.92415 1.84486 1.85823 1.94747 1.97382 1.90883 2.12062 2.08087 2.08169 1.90086 1.88881 1.89313 1.92784 1.92171 1.93061 2.11431 2.10178 2.06707 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 2.15528 2.01479 2.11211 2.10589 2.08594 2.09136 2.09182 2.09982 2.09153 2.20354 2.06523 2.01436 2.13870 2.07735 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09098 2.09689 2.08772 2.09696 2.09846 2.72213 0.57732 -1.43306 -1.36915 2.76922 0.75885 0.68114 -1.46368 2.80914 -1.27092 2.90519 0.87620 2.81694 0.70987 -1.31912 0.77789 -1.32919 2.92501 0.93647 -1.15992 3.02800 3.13136 1.03498 -1.06029 -1.11722 3.06958 0.97431 -1.41354 1.72435 0.68000 -2.46530 2.80060 -0.34470 3.11749 -0.03002 -0.02038 3.11530 -3.12476 0.01386 0.01318 -3.13139 0.01243 -3.13642 -3.12359 0.01075 3.13889 -0.01029 -0.00859 3.12542 0.00307 3.13969 -3.13115 0.00546 -0.00419 3.14026 3.13005 -0.00868 1.93362 -1.16019 -2.30515 0.88423 -0.14437 3.04500 0.00264 3.14101 -3.13597 0.00239 -0.00033 3.13785 -3.13448 0.00370 -0.01082 3.13403 3.13585 -0.00248 -0.00489 -3.14069 3.13379 -0.00201 -3.05490 0.07503 0.03634 -3.11691 0.00725 -3.14011 -3.13092 0.00491 0.29228 -2.88293 -2.83794 0.27003 3.12459 0.00391 0.01642 -3.10426 -3.12947 0.01515 -0.02011 3.12452 -0.00317 -3.13478 3.11767 -0.01395 0.01048 -3.13594 -3.13416 0.00260 -0.00683 -3.13815 3.12475 -0.00657 0.00321 3.13452 -3.13354 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000402 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.404944e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0876 1.0888 1.0883 1.3762 1.0815 1.373 1.0848 1.0837 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7163 111.7592 107.5735 111.4042 106.8317 107.2489 112.2611 106.7289 105.7731 111.8537 111.5919 108.2971 121.0693 119.1992 119.7312 118.4773 123.546 117.9759 119.6025 119.4121 120.984 110.2461 105.7034 106.4689 111.5816 113.0909 109.3669 121.5025 119.2252 119.2721 108.9111 108.2207 108.4686 110.4569 110.1056 110.6159 121.1412 120.4224 118.435 120.6746 118.6524 120.6724 120.0015 119.515 120.4832 120.9565 118.4537 120.5896 123.4881 115.4394 121.0151 120.6582 119.5157 119.8258 119.8526 120.3108 119.8358 126.2534 118.3292 115.4143 122.5385 119.0232 118.4111 120.6005 120.0788 119.31 120.9299 119.1892 119.8806 120.3791 119.6401 119.9784 120.0522 119.8046 120.1426 119.6177 120.1471 120.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 155.9648 33.0751 -82.11 -78.4487 158.6617 43.4765 39.0234 -83.8663 160.9486 -72.817 166.4559 50.2036 161.4009 40.6738 -75.5785 44.572 -76.1551 167.5926 53.6548 -66.4592 173.4906 179.4131 59.2991 -60.751 -64.0122 175.8738 55.8236 -80.9901 98.798 38.962 -141.2499 160.4623 -19.7496 178.6195 -1.7197 -1.1675 178.4934 -179.0356 0.7938 0.7554 -179.4153 0.7115 -179.7039 -178.9684 0.6161 179.8453 -0.5896 -0.4923 179.0729 0.1761 179.8909 -179.4018 0.313 -0.2399 179.9239 179.3388 -0.4975 110.7884 -66.4754 -132.074 50.6622 -8.2723 174.464 0.151 179.9658 -179.6783 0.1366 -0.0186 179.7855 -179.5922 0.2119 -0.6194 179.5675 179.6715 -0.1415 -0.28 -179.9482 179.5528 -0.1154 -175.0332 4.2984 2.0835 -178.5848 0.4153 -179.9149 -179.3882 0.2816 16.7503 -165.1756 -162.5984 15.4757 179.0268 0.2261 0.9414 -177.8592 -179.3065 0.8674 -1.1525 179.0215 -0.1819 -179.6105 178.6279 -0.8007 0.6004 -179.6765 -179.5747 0.1483 -0.3916 -179.8028 179.035 -0.3762 0.1843 179.595 -179.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7169130854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454486319 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.526611 0.000000 2.517137 1.504917 0.000000 3.306992 2.559759 1.434860 0.000000 4.568380 3.858143 2.465658 1.434503 0.000000 1.526811 2.527166 3.826835 4.463462 5.829501 0.000000 3.400763 2.488939 1.379842 2.434452 2.803967 4.812827 0.000000 1.496688 2.502927 3.182351 4.210153 5.226074 2.497827 3.504079 0.000000 3.494133 2.999968 2.518181 1.423192 2.449221 4.241266 3.758570 4.724799 0.000000 5.094506 4.324528 2.820358 2.467257 1.420162 6.507516 2.412657 5.399415 3.750791 0.000000 4.631124 3.804784 2.436634 2.830011 2.427242 6.091129 1.412779 4.674536 4.251794 1.373001 0.000000 5.616960 5.024663 3.765061 2.465299 1.420661 6.738268 4.224602 6.396616 2.799892 2.472331 3.726659 0.000000 2.476970 3.098535 4.210824 4.407706 5.794596 1.492382 5.444631 3.782317 3.719664 6.746867 6.606233 6.441401 0.000000 4.765996 4.376008 3.769164 2.438254 2.809238 5.414581 4.871949 5.967841 1.376178 4.229326 5.067003 2.413225 4.671059 0.000000 5.702103 5.234523 4.267176 2.833131 2.432519 6.571927 5.066637 6.711197 2.424289 3.730365 4.859535 1.374674 5.983622 1.413860 0.000000 3.470823 3.595410 4.734409 4.869076 6.267217 2.494590 5.999626 4.826807 4.044875 7.275863 7.166939 6.843785 1.338463 4.902984 6.281325 0.000000 4.716636 4.708468 5.598706 5.395836 6.678108 3.882833 6.935027 6.145286 4.281638 7.849031 7.959182 6.978813 2.505162 4.765544 6.169751 1.469207 0.000000 5.103822 5.184137 5.777553 5.244545 6.366650 4.512067 7.156345 6.554139 3.925044 7.667038 8.002973 6.404149 3.037187 4.031769 5.402941 2.522086 1.406766 0.000000 5.879853 5.700309 6.635884 6.484643 7.739514 4.962044 7.921589 7.274286 5.410277 8.882524 8.961688 8.019079 3.727166 5.830570 7.191114 2.476512 1.404417 2.414833 0.000000 6.466073 6.451325 6.919936 6.224363 7.193226 5.899641 8.288793 7.924108 4.838073 8.552605 9.026725 7.001500 4.421109 4.604155 5.842250 3.791103 2.430230 1.390981 2.783388 0.000000 7.098424 6.877718 7.655841 7.304305 8.436802 6.253993 8.962501 8.532870 6.109353 9.661621 9.891231 8.507543 4.924208 6.243775 7.530251 3.765580 2.434423 2.790461 1.393590 2.413629 0.000000 7.353861 7.207007 7.785534 7.194698 8.195651 6.653456 9.132069 8.822466 5.868680 9.515984 9.925540 8.049318 5.207947 5.711717 6.924977 4.282530 2.813938 2.419660 2.415387 1.397687 1.394726 0.000000 2.113814 1.087259 2.159871 2.761030 4.154029 2.530337 3.322025 3.383181 2.741297 4.857691 4.535972 5.132773 2.621342 4.059968 5.102681 2.765457 3.763746 4.334604 4.676370 5.559452 5.835024 6.215449 0.000000 2.102224 1.088688 2.157741 3.446991 4.610834 2.898576 2.613442 2.562855 4.033530 4.815412 4.018474 5.876089 3.754482 5.405626 6.204723 4.134248 5.355694 6.022894 6.192226 7.291544 7.436925 7.924894 1.763688 0.000000 2.102899 3.421486 4.602859 5.228463 6.518054 1.090687 5.475060 2.536401 5.026277 7.146058 6.708716 7.400643 2.148078 6.119859 7.236921 3.274122 4.582784 5.111263 5.675432 6.480411 6.936774 7.285409 3.583927 3.723851 0.000000 2.112601 2.640023 4.113496 4.958173 6.341610 1.090078 4.968111 2.825436 4.851552 6.908530 6.337594 7.349477 2.165990 6.097286 7.253054 2.665212 4.134297 5.031362 4.970749 6.382278 6.338525 6.946873 2.578379 2.619895 1.779440 0.000000 3.503240 2.668919 2.130992 3.416943 3.888330 4.830000 1.084434 3.278657 4.643074 3.387141 2.161058 5.308979 5.700377 5.843821 6.128713 6.254297 7.338695 7.729484 8.263751 8.926574 9.397739 9.701340 3.597522 2.352473 5.431054 4.798872 0.000000 2.116121 2.678140 2.822790 3.871837 4.648461 3.434346 2.798571 1.087560 4.670049 4.601502 3.805880 5.881705 4.568110 5.867408 6.397010 5.578926 6.813811 7.108140 7.967274 8.436770 9.175953 9.388439 3.712471 2.751633 3.566528 3.770077 2.599627 0.000000 2.108245 2.771870 3.684869 4.895608 5.951560 2.705913 3.858434 1.088819 5.439051 6.025178 5.128536 7.197508 4.142013 6.751042 7.539484 5.011974 6.423585 7.036825 7.410303 8.417208 8.735571 9.185484 3.591000 2.398722 2.775721 2.602470 3.352174 1.787748 0.000000 2.111035 3.432131 4.072854 4.904301 5.874449 2.721364 4.443075 1.088303 5.264259 6.111112 5.494271 6.927153 3.956458 6.396170 7.153575 5.152192 6.438664 6.756306 7.626555 8.123447 8.863325 9.086104 4.196341 3.603120 2.315170 3.240060 4.280810 1.783512 1.790080 0.000000 3.025879 2.669413 2.776262 2.180314 3.438976 3.432126 4.143785 4.435413 1.081460 4.639568 4.916652 3.880818 2.723082 2.116777 3.394077 2.965635 3.269542 3.088178 4.447487 4.174302 5.264511 5.155951 2.138121 3.699588 4.275458 4.022890 4.853226 4.628717 5.057849 4.941382 0.000000 6.141812 5.409323 3.905176 3.442922 2.161300 7.564226 3.403309 6.380169 4.608451 1.084845 2.140488 2.684904 7.772010 4.845797 4.055035 8.299228 8.799342 8.527371 9.823157 9.327886 10.529799 10.306282 5.925320 5.879749 8.171080 7.987949 4.290533 5.522079 7.020939 7.039334 5.571086 0.000000 5.440677 4.651892 3.407243 3.913592 3.413767 6.911289 2.163112 5.248450 5.335489 2.137596 1.083750 4.607223 7.551556 6.125749 5.825185 8.126765 8.976180 9.067236 9.951964 10.101710 10.907410 10.980877 5.445808 4.676789 7.473501 7.083402 2.476934 4.293850 5.591502 6.054457 5.984386 2.476184 0.000000 6.574087 5.975099 4.622982 3.440276 2.159617 7.759626 4.839877 7.230140 3.884744 2.681667 4.049755 1.084895 7.511291 3.403820 2.141169 7.928291 8.044188 7.429510 9.061798 7.951823 9.498413 8.990861 6.149169 6.763060 8.389995 8.365948 5.904935 6.610237 8.034196 7.746448 4.965696 2.436197 4.747282 0.000000 2.842587 3.642896 4.470522 4.394842 5.671145 2.191109 5.735613 4.091558 3.549364 6.723051 6.754000 6.141661 1.086571 4.277739 5.567092 2.114439 2.779015 2.790116 4.138204 4.128291 5.139076 5.139130 3.278653 4.462900 2.510145 3.102095 6.127933 4.780444 4.673952 4.077233 2.667528 7.686089 7.735628 7.189340 0.000000 5.263233 5.004565 4.645828 3.417131 3.893612 5.639027 5.839727 6.565918 2.130776 5.313668 6.127068 3.392041 4.642260 1.084398 2.167954 4.734053 4.301560 3.335273 5.312715 3.692703 5.547375 4.848182 4.519508 6.045204 6.309554 6.346716 6.763293 6.607554 7.334009 6.905800 2.425382 5.912495 7.193115 4.297039 4.150192 0.000000 6.705192 6.291799 5.351197 3.917080 3.417056 7.499198 6.124452 7.726645 3.400093 4.607595 5.822880 2.137520 6.796542 2.167752 1.084023 7.041820 6.751202 5.825042 7.711875 6.036866 7.876117 7.109856 6.104982 7.273132 8.129424 8.214097 7.193740 7.421898 8.580707 8.108464 4.276676 4.748257 6.738212 2.473859 6.291566 2.492525 0.000000 3.702885 3.603619 4.892075 5.262942 6.678718 2.694866 6.037509 4.931492 4.642131 7.556587 7.289390 7.390811 2.087617 5.622202 6.953343 1.088241 2.171444 3.442234 2.645657 4.588995 4.031299 4.829947 2.755679 3.866716 3.541513 2.404928 6.139193 5.709543 4.884185 5.380843 3.608815 8.606729 8.180653 8.463470 3.065823 5.553573 7.769029 0.000000 4.568066 4.810513 5.263736 4.641304 5.713097 4.172013 6.634373 5.972730 3.313780 7.025078 7.413906 5.726045 2.772485 3.385901 4.740967 2.756593 2.163651 1.083658 3.402164 2.141248 3.873819 3.396015 4.129307 5.753514 4.686984 4.887264 7.266029 6.458670 6.591598 6.101027 2.571857 7.863562 8.483419 6.745426 2.199988 2.745996 5.191122 3.797919 0.000000 5.994105 5.752483 6.831579 6.890153 8.197348 4.984960 8.034481 7.296874 5.975394 9.232730 9.162972 8.624251 3.986011 6.567300 7.917901 2.667884 2.153172 3.398151 1.085069 3.868433 2.150848 3.397767 4.743685 6.059427 5.710408 4.759788 8.244483 8.039885 7.271789 7.701197 4.985974 10.211772 10.097719 9.673582 4.621976 6.169945 8.519156 2.389645 4.300668 0.000000 6.982450 7.018912 7.310407 6.442854 7.251775 6.552619 8.663038 8.411734 5.020886 8.654395 9.269873 6.862187 5.091695 4.505339 5.597886 4.664622 3.409400 2.145338 3.867656 1.084340 3.397103 2.154971 6.207273 7.938709 7.070547 7.150875 9.388715 8.847021 9.009747 8.554616 4.540816 9.342499 10.352940 7.737747 4.603832 3.472975 5.614678 5.541190 2.457767 4.952668 0.000000 7.999744 7.705837 8.517747 8.218594 9.339827 7.110589 9.785639 9.410122 7.071522 10.531167 10.727614 9.419311 5.853299 7.210703 8.459844 4.625270 3.413069 3.874712 2.149375 3.398637 1.084266 2.153987 6.642496 8.174980 7.799428 7.078334 10.174965 10.070542 9.531639 9.772229 6.240792 11.394305 11.719959 10.391477 6.150933 6.526757 8.782713 4.703865 4.958037 2.473094 4.296365 0.000000 8.399853 8.223331 8.723210 8.042909 8.947360 7.729020 10.059538 9.873564 6.697020 10.290432 10.782238 8.670378 6.275098 6.375010 7.480296 5.366625 3.898084 3.401205 3.399093 2.156605 2.154844 1.084149 7.230011 8.953470 8.346170 8.030764 10.669105 10.412557 10.256705 10.129463 6.075854 11.022346 11.839844 9.551342 6.150556 5.443560 7.526698 5.893176 4.288143 4.294533 2.483994 2.485077 0.000000 1.024404 2.079495 2.563010 2.930743 4.111998 2.070348 3.561729 2.049084 2.969242 4.794677 4.580015 5.002152 2.537900 4.102311 5.003439 3.658438 4.694463 4.792841 5.983289 6.111906 7.087466 7.146786 2.537373 2.920689 2.461664 2.933208 3.918541 2.401805 2.937445 2.343075 2.632018 5.788915 5.467260 5.957677 2.494881 4.590665 5.959757 4.151518 4.078367 6.274769 6.487604 8.061361 8.153178 0.000000 C21H22N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3088,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.722,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.7109,3.0311,-.3686;1.4425,-1.8723,-.8121;-.3931,2.4198,-.6472;-1.4315,3.3753,-.7349;2.3091,-1.5893,.1679;3.288,-.4937,.1726;3.204,.5998,-.7086;4.3276,-.5127,1.1166;4.142,1.6255,-.6557;5.2693,.5133,1.1659;5.181,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5917;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-3.0257,-2.8174,-.9068;-1.9887,-4.1295,-.275;-1.8868,-3.6513,-1.997;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6171,-.1573,1.2484;-3.5153,3.757,-.4243;1.4299,-1.2948,-1.7324;.6179,2.6947,-.9268;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3927,.6592,-1.4245;4.3949,-1.3421,1.8129;4.0587,2.4641,-1.338;6.0675,.4775,1.8988;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199091 0.1758278 0.1344619 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 NBasis= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539801334 -868.357539801 1 8.642087078519e+02 -5.316228606943e+03 1.921978718364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 3.97D+02 8.30D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.98D+01 1.04D+00. 132 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 4.48D-01 7.76D-02. 132 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 1.62D-03 2.60D-03. 132 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 2.76D-06 1.10D-04. 118 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 3.89D-09 3.90D-06. 32 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 4.67D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 5.38D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 813 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.085 69.042 428.618 6.971 -46.276 286.134 467.130 68.197 448.642 8.830 -54.392 306.629 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86424.300S Fri Nov 1 22:54:20 2024 -14.43145 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79926 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38307 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180589 -0.665748 0.391998 -0.110826 0.134935 -0.663132 -0.062099 -0.338409 0.056881 -0.214071 -0.444214 0.185655 -0.271725 -0.239853 -0.659470 0.061402 0.701214 -0.325157 -0.170780 -0.333952 -0.201905 -0.297337 0.241274 0.234386 0.219583 0.232486 0.167396 0.203100 0.206421 0.197929 0.216310 0.164531 0.169042 0.162177 0.190602 0.179602 0.166792 0.167709 0.161119 0.161613 0.166320 0.166463 0.166401 0.344749 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C 0.525338 -0.190088 0.391998 -0.110826 0.134935 -0.211063 0.105297 0.269040 0.273191 -0.049540 -0.275173 0.347831 -0.081123 -0.060251 -0.492678 0.229111 0.701214 -0.164038 -0.009167 -0.167632 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4429,-.8182,-.3797;1.8561,.4033,-1.0828;1.823,1.614,-.1896;.7762,1.7943,.775;.8155,2.954,1.6183;1.9592,-2.1208,-1.0124;2.8207,2.5606,-.3017;3.9374,-.7607,-.3224;-.3078,.8866,.9381;1.8697,3.894,1.4699;2.8485,3.7055,.5257;-.2075,3.149,2.5846;.5291,-2.365,-.6626;-1.2844,1.1067,1.8824;-1.235,2.2457,2.7187;-.4702,-2.298,-1.5504;-1.904,-2.4255,-1.2561;-2.4238,-2.2962,.0447;-2.8,-2.6458,-2.3149;-3.7913,-2.4045,.2748;-4.1695,-2.7584,-2.0826;-4.6701,-2.6401,-.7862;.8615,.1222,-1.4205;2.4805,.5688,-1.9591;2.6086,-2.9014,-.6141;2.1264,-2.024,-2.0852;3.6026,2.4209,-1.04;4.2369,.1847,.124;4.3203,-.8399,-1.3386;4.2912,-1.5906,.2862;-.3846,.0074,.3132;1.8834,4.7664,2.1146;3.6477,4.4283,.4104;-.1618,4.0307,3.2151;.3325,-2.5609,.388;-2.1005,.3996,1.9818;-2.0107,2.4052,3.459;-.2218,-2.1228,-2.5953;-1.7605,-2.0911,.8768;-2.4142,-2.7314,-3.3254;-4.1758,-2.296,1.2828;-4.8443,-2.9337,-2.913;-5.7356,-2.7207,-.6031;2.1015,-.8128,.5861; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction naftifine CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7169130854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454486319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.526611 0.000000 2.517137 1.504917 0.000000 3.306992 2.559759 1.434860 0.000000 4.568380 3.858143 2.465658 1.434503 0.000000 1.526811 2.527166 3.826835 4.463462 5.829501 0.000000 3.400763 2.488939 1.379842 2.434452 2.803967 4.812827 0.000000 1.496688 2.502927 3.182351 4.210153 5.226074 2.497827 3.504079 0.000000 3.494133 2.999968 2.518181 1.423192 2.449221 4.241266 3.758570 4.724799 0.000000 5.094506 4.324528 2.820358 2.467257 1.420162 6.507516 2.412657 5.399415 3.750791 0.000000 4.631124 3.804784 2.436634 2.830011 2.427242 6.091129 1.412779 4.674536 4.251794 1.373001 0.000000 5.616960 5.024663 3.765061 2.465299 1.420661 6.738268 4.224602 6.396616 2.799892 2.472331 3.726659 0.000000 2.476970 3.098535 4.210824 4.407706 5.794596 1.492382 5.444631 3.782317 3.719664 6.746867 6.606233 6.441401 0.000000 4.765996 4.376008 3.769164 2.438254 2.809238 5.414581 4.871949 5.967841 1.376178 4.229326 5.067003 2.413225 4.671059 0.000000 5.702103 5.234523 4.267176 2.833131 2.432519 6.571927 5.066637 6.711197 2.424289 3.730365 4.859535 1.374674 5.983622 1.413860 0.000000 3.470823 3.595410 4.734409 4.869076 6.267217 2.494590 5.999626 4.826807 4.044875 7.275863 7.166939 6.843785 1.338463 4.902984 6.281325 0.000000 4.716636 4.708468 5.598706 5.395836 6.678108 3.882833 6.935027 6.145286 4.281638 7.849031 7.959182 6.978813 2.505162 4.765544 6.169751 1.469207 0.000000 5.103822 5.184137 5.777553 5.244545 6.366650 4.512067 7.156345 6.554139 3.925044 7.667038 8.002973 6.404149 3.037187 4.031769 5.402941 2.522086 1.406766 0.000000 5.879853 5.700309 6.635884 6.484643 7.739514 4.962044 7.921589 7.274286 5.410277 8.882524 8.961688 8.019079 3.727166 5.830570 7.191114 2.476512 1.404417 2.414833 0.000000 6.466073 6.451325 6.919936 6.224363 7.193226 5.899641 8.288793 7.924108 4.838073 8.552605 9.026725 7.001500 4.421109 4.604155 5.842250 3.791103 2.430230 1.390981 2.783388 0.000000 7.098424 6.877718 7.655841 7.304305 8.436802 6.253993 8.962501 8.532870 6.109353 9.661621 9.891231 8.507543 4.924208 6.243775 7.530251 3.765580 2.434423 2.790461 1.393590 2.413629 0.000000 7.353861 7.207007 7.785534 7.194698 8.195651 6.653456 9.132069 8.822466 5.868680 9.515984 9.925540 8.049318 5.207947 5.711717 6.924977 4.282530 2.813938 2.419660 2.415387 1.397687 1.394726 0.000000 2.113814 1.087259 2.159871 2.761030 4.154029 2.530337 3.322025 3.383181 2.741297 4.857691 4.535972 5.132773 2.621342 4.059968 5.102681 2.765457 3.763746 4.334604 4.676370 5.559452 5.835024 6.215449 0.000000 2.102224 1.088688 2.157741 3.446991 4.610834 2.898576 2.613442 2.562855 4.033530 4.815412 4.018474 5.876089 3.754482 5.405626 6.204723 4.134248 5.355694 6.022894 6.192226 7.291544 7.436925 7.924894 1.763688 0.000000 2.102899 3.421486 4.602859 5.228463 6.518054 1.090687 5.475060 2.536401 5.026277 7.146058 6.708716 7.400643 2.148078 6.119859 7.236921 3.274122 4.582784 5.111263 5.675432 6.480411 6.936774 7.285409 3.583927 3.723851 0.000000 2.112601 2.640023 4.113496 4.958173 6.341610 1.090078 4.968111 2.825436 4.851552 6.908530 6.337594 7.349477 2.165990 6.097286 7.253054 2.665212 4.134297 5.031362 4.970749 6.382278 6.338525 6.946873 2.578379 2.619895 1.779440 0.000000 3.503240 2.668919 2.130992 3.416943 3.888330 4.830000 1.084434 3.278657 4.643074 3.387141 2.161058 5.308979 5.700377 5.843821 6.128713 6.254297 7.338695 7.729484 8.263751 8.926574 9.397739 9.701340 3.597522 2.352473 5.431054 4.798872 0.000000 2.116121 2.678140 2.822790 3.871837 4.648461 3.434346 2.798571 1.087560 4.670049 4.601502 3.805880 5.881705 4.568110 5.867408 6.397010 5.578926 6.813811 7.108140 7.967274 8.436770 9.175953 9.388439 3.712471 2.751633 3.566528 3.770077 2.599627 0.000000 2.108245 2.771870 3.684869 4.895608 5.951560 2.705913 3.858434 1.088819 5.439051 6.025178 5.128536 7.197508 4.142013 6.751042 7.539484 5.011974 6.423585 7.036825 7.410303 8.417208 8.735571 9.185484 3.591000 2.398722 2.775721 2.602470 3.352174 1.787748 0.000000 2.111035 3.432131 4.072854 4.904301 5.874449 2.721364 4.443075 1.088303 5.264259 6.111112 5.494271 6.927153 3.956458 6.396170 7.153575 5.152192 6.438664 6.756306 7.626555 8.123447 8.863325 9.086104 4.196341 3.603120 2.315170 3.240060 4.280810 1.783512 1.790080 0.000000 3.025879 2.669413 2.776262 2.180314 3.438976 3.432126 4.143785 4.435413 1.081460 4.639568 4.916652 3.880818 2.723082 2.116777 3.394077 2.965635 3.269542 3.088178 4.447487 4.174302 5.264511 5.155951 2.138121 3.699588 4.275458 4.022890 4.853226 4.628717 5.057849 4.941382 0.000000 6.141812 5.409323 3.905176 3.442922 2.161300 7.564226 3.403309 6.380169 4.608451 1.084845 2.140488 2.684904 7.772010 4.845797 4.055035 8.299228 8.799342 8.527371 9.823157 9.327886 10.529799 10.306282 5.925320 5.879749 8.171080 7.987949 4.290533 5.522079 7.020939 7.039334 5.571086 0.000000 5.440677 4.651892 3.407243 3.913592 3.413767 6.911289 2.163112 5.248450 5.335489 2.137596 1.083750 4.607223 7.551556 6.125749 5.825185 8.126765 8.976180 9.067236 9.951964 10.101710 10.907410 10.980877 5.445808 4.676789 7.473501 7.083402 2.476934 4.293850 5.591502 6.054457 5.984386 2.476184 0.000000 6.574087 5.975099 4.622982 3.440276 2.159617 7.759626 4.839877 7.230140 3.884744 2.681667 4.049755 1.084895 7.511291 3.403820 2.141169 7.928291 8.044188 7.429510 9.061798 7.951823 9.498413 8.990861 6.149169 6.763060 8.389995 8.365948 5.904935 6.610237 8.034196 7.746448 4.965696 2.436197 4.747282 0.000000 2.842587 3.642896 4.470522 4.394842 5.671145 2.191109 5.735613 4.091558 3.549364 6.723051 6.754000 6.141661 1.086571 4.277739 5.567092 2.114439 2.779015 2.790116 4.138204 4.128291 5.139076 5.139130 3.278653 4.462900 2.510145 3.102095 6.127933 4.780444 4.673952 4.077233 2.667528 7.686089 7.735628 7.189340 0.000000 5.263233 5.004565 4.645828 3.417131 3.893612 5.639027 5.839727 6.565918 2.130776 5.313668 6.127068 3.392041 4.642260 1.084398 2.167954 4.734053 4.301560 3.335273 5.312715 3.692703 5.547375 4.848182 4.519508 6.045204 6.309554 6.346716 6.763293 6.607554 7.334009 6.905800 2.425382 5.912495 7.193115 4.297039 4.150192 0.000000 6.705192 6.291799 5.351197 3.917080 3.417056 7.499198 6.124452 7.726645 3.400093 4.607595 5.822880 2.137520 6.796542 2.167752 1.084023 7.041820 6.751202 5.825042 7.711875 6.036866 7.876117 7.109856 6.104982 7.273132 8.129424 8.214097 7.193740 7.421898 8.580707 8.108464 4.276676 4.748257 6.738212 2.473859 6.291566 2.492525 0.000000 3.702885 3.603619 4.892075 5.262942 6.678718 2.694866 6.037509 4.931492 4.642131 7.556587 7.289390 7.390811 2.087617 5.622202 6.953343 1.088241 2.171444 3.442234 2.645657 4.588995 4.031299 4.829947 2.755679 3.866716 3.541513 2.404928 6.139193 5.709543 4.884185 5.380843 3.608815 8.606729 8.180653 8.463470 3.065823 5.553573 7.769029 0.000000 4.568066 4.810513 5.263736 4.641304 5.713097 4.172013 6.634373 5.972730 3.313780 7.025078 7.413906 5.726045 2.772485 3.385901 4.740967 2.756593 2.163651 1.083658 3.402164 2.141248 3.873819 3.396015 4.129307 5.753514 4.686984 4.887264 7.266029 6.458670 6.591598 6.101027 2.571857 7.863562 8.483419 6.745426 2.199988 2.745996 5.191122 3.797919 0.000000 5.994105 5.752483 6.831579 6.890153 8.197348 4.984960 8.034481 7.296874 5.975394 9.232730 9.162972 8.624251 3.986011 6.567300 7.917901 2.667884 2.153172 3.398151 1.085069 3.868433 2.150848 3.397767 4.743685 6.059427 5.710408 4.759788 8.244483 8.039885 7.271789 7.701197 4.985974 10.211772 10.097719 9.673582 4.621976 6.169945 8.519156 2.389645 4.300668 0.000000 6.982450 7.018912 7.310407 6.442854 7.251775 6.552619 8.663038 8.411734 5.020886 8.654395 9.269873 6.862187 5.091695 4.505339 5.597886 4.664622 3.409400 2.145338 3.867656 1.084340 3.397103 2.154971 6.207273 7.938709 7.070547 7.150875 9.388715 8.847021 9.009747 8.554616 4.540816 9.342499 10.352940 7.737747 4.603832 3.472975 5.614678 5.541190 2.457767 4.952668 0.000000 7.999744 7.705837 8.517747 8.218594 9.339827 7.110589 9.785639 9.410122 7.071522 10.531167 10.727614 9.419311 5.853299 7.210703 8.459844 4.625270 3.413069 3.874712 2.149375 3.398637 1.084266 2.153987 6.642496 8.174980 7.799428 7.078334 10.174965 10.070542 9.531639 9.772229 6.240792 11.394305 11.719959 10.391477 6.150933 6.526757 8.782713 4.703865 4.958037 2.473094 4.296365 0.000000 8.399853 8.223331 8.723210 8.042909 8.947360 7.729020 10.059538 9.873564 6.697020 10.290432 10.782238 8.670378 6.275098 6.375010 7.480296 5.366625 3.898084 3.401205 3.399093 2.156605 2.154844 1.084149 7.230011 8.953470 8.346170 8.030764 10.669105 10.412557 10.256705 10.129463 6.075854 11.022346 11.839844 9.551342 6.150556 5.443560 7.526698 5.893176 4.288143 4.294533 2.483994 2.485077 0.000000 1.024404 2.079495 2.563010 2.930743 4.111998 2.070348 3.561729 2.049084 2.969242 4.794677 4.580015 5.002152 2.537900 4.102311 5.003439 3.658438 4.694463 4.792841 5.983289 6.111906 7.087466 7.146786 2.537373 2.920689 2.461664 2.933208 3.918541 2.401805 2.937445 2.343075 2.632018 5.788915 5.467260 5.957677 2.494881 4.590665 5.959757 4.151518 4.078367 6.274769 6.487604 8.061361 8.153178 0.000000 C21H22N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3088,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.722,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.7109,3.0311,-.3686;1.4425,-1.8723,-.8121;-.3931,2.4198,-.6472;-1.4315,3.3753,-.7349;2.3091,-1.5893,.1679;3.288,-.4937,.1726;3.204,.5998,-.7086;4.3276,-.5127,1.1166;4.142,1.6255,-.6557;5.2693,.5133,1.1659;5.181,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5917;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-3.0257,-2.8174,-.9068;-1.9887,-4.1295,-.275;-1.8868,-3.6513,-1.997;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6171,-.1573,1.2484;-3.5153,3.757,-.4243;1.4299,-1.2948,-1.7324;.6179,2.6947,-.9268;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3927,.6592,-1.4245;4.3949,-1.3421,1.8129;4.0587,2.4641,-1.338;6.0675,.4775,1.8988;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199091 0.1758278 0.1344619 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 NBasis= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539801349 -868.357539801 1 8.642087085148e+02 -5.316228607529e+03 1.921978718287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT831.400S Fri Nov 1 22:57:51 2024 -14.43145 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79926 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38307 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 0.00370 0.01186 0.01508 0.01712 0.02403 0.02693 0.02923 0.03204 0.03621 0.04278 0.04724 0.04831 0.05314 0.05552 0.05932 0.06184 0.06407 0.06809 0.07022 0.07214 0.07871 0.08078 0.08692 0.08729 0.09155 0.09553 0.09860 0.10050 0.10461 0.10825 0.11049 0.11679 0.12013 0.12666 0.12711 0.13320 0.13578 0.13807 0.14141 0.14288 0.14465 0.14622 0.15088 0.15339 0.15796 0.15933 0.16216 0.16327 0.16595 0.16852 0.17139 0.17197 0.17649 0.17701 0.17874 0.18276 0.18498 0.18687 0.19053 0.19430 0.19553 0.19795 0.20201 0.20468 0.20557 0.20912 0.20972 0.21296 0.21583 0.21736 0.21820 0.22372 0.22559 0.22943 0.23214 0.23560 0.23789 0.23983 0.24160 0.24506 0.24589 0.24727 0.24758 0.25132 0.25388 0.25712 0.26225 0.26370 0.26576 0.26879 0.26966 0.27555 0.28034 0.28108 0.28356 0.28736 0.28971 0.29387 0.29688 0.29976 0.30415 0.30595 0.31014 0.31400 0.31759 0.31992 0.32163 0.32803 0.32928 0.33442 0.33525 0.33669 0.33976 0.34754 0.35381 0.35620 0.35986 0.36488 0.37219 0.37769 0.38821 0.39257 0.40667 0.41137 0.42127 0.42922 0.43445 0.45915 0.46905 0.47536 0.48063 0.48201 0.48774 0.50537 0.51692 0.52270 0.53438 0.53547 0.53628 0.54138 0.54445 0.54561 0.55015 0.55186 0.55477 0.55879 0.56112 0.56453 0.56838 0.57236 0.57841 0.58518 0.58967 0.59317 0.59790 0.60387 0.61028 0.61708 0.62096 0.62776 0.63471 0.63914 0.64037 0.64613 0.64961 0.65412 0.65821 0.66370 0.67516 0.67929 0.68302 0.68752 0.69106 0.69487 0.69538 0.70344 0.70547 0.70740 0.71148 0.71555 0.71775 0.72264 0.72667 0.72931 0.73602 0.73737 0.73991 0.74434 0.74677 0.74994 0.75708 0.76208 0.77160 0.77361 0.77945 0.78569 0.78686 0.80009 0.80296 0.81277 0.82025 0.82861 0.83468 0.83866 0.84268 0.84899 0.85186 0.85462 0.85781 0.86642 0.87725 0.88492 0.88970 0.90030 0.90317 0.91120 0.91760 0.92325 0.92605 0.92885 0.94098 0.94584 0.96029 0.97359 0.98200 0.98703 0.98944 0.99288 1.00929 1.01885 1.01980 1.03012 1.03658 1.05024 1.05271 1.05802 1.06011 1.06516 1.08705 1.09054 1.09496 1.09674 1.10512 1.11669 1.12677 1.13543 1.14071 1.14232 1.15953 1.16720 1.17657 1.18837 1.18894 1.20808 1.21049 1.23853 1.26850 1.28881 1.31384 1.33749 1.37147 1.37934 1.40161 1.42343 1.42502 1.44072 1.46316 1.47357 1.47946 1.48177 1.49133 1.49807 1.50112 1.50734 1.50777 1.51349 1.51973 1.52691 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64630 1.64780 1.65634 1.66672 1.67087 1.67625 1.69046 1.69360 1.70554 1.72053 1.72690 1.73868 1.74172 1.74742 1.75251 1.75418 1.76779 1.77557 1.77900 1.78169 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87331 1.88832 1.89046 1.89620 1.90773 1.91143 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26747 2.26979 2.28126 2.29448 2.31786 2.33866 2.34856 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42831 2.43169 2.44348 2.44398 2.45263 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61401 2.62772 2.63109 2.64566 2.65661 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74723 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81215 2.81808 2.81983 2.82579 2.83352 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97918 3.00361 3.04889 3.05477 3.07250 3.07518 3.09395 3.10249 3.12158 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28279 3.32671 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48283 3.49979 3.51749 3.52785 3.53421 3.55045 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80554 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16924 4.23370 4.24499 4.31804 4.43443 4.51573 4.68093 4.69748 4.74142 4.82813 4.83718 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97693 24.00058 24.05879 24.09822 24.11401 24.12518 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180589 -0.665748 0.391999 -0.110825 0.134935 -0.663132 -0.062100 -0.338409 0.056882 -0.214071 -0.444215 0.185654 -0.271726 -0.239853 -0.659470 0.061403 0.701214 -0.325157 -0.170780 -0.333952 -0.201905 -0.297337 0.241274 0.234386 0.219583 0.232486 0.167396 0.203100 0.206421 0.197929 0.216310 0.164531 0.169042 0.162177 0.190602 0.179602 0.166792 0.167709 0.161119 0.161613 0.166320 0.166463 0.166401 0.344749 1.00000 -4.3443 -10.1290 -2.4745 11.2957 -101.9036 -85.7210 -123.6338 13.5571 4.5028 -1.2151 1.8492 18.0318 -19.8810 13.5571 4.5028 -1.2151 -66.3327 -87.6823 -14.6973 -46.6948 12.7459 47.0726 8.3642 -36.3676 -32.4367 -14.8363 -6782.8189 -2489.3508 -601.7919 177.1035 138.5570 107.1490 -10.8239 37.4828 27.7664 -1499.5055 -1332.6853 -548.4714 -48.3345 26.1599 42.1067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction naftifine CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3575398 RMSD=5.159e-09 Dipole=4.1718643,-1.3168056,-0.7819433 Quadrupole=16.8593787,-10.0380332,-6.8213455,-1.0803871,-7.1655419,6.7370019 PG=C01 [X(C21H22N1)] 0 2.4428699486 -0.8181638904 -0.3796927335 0 1.8560555442 0.4032631408 -1.0827617529 0 1.8230149669 1.6140428161 -0.1896227887 0 0.776174487 1.7943187623 0.7749750422 0 0.8154973898 2.9540481831 1.6183500067 0 1.959195266 -2.1208167031 -1.0123892296 0 2.8206792935 2.560648437 -0.3017316657 0 3.9373572778 -0.7606723431 -0.3224453478 0 -0.3077674641 0.8866164087 0.9381407565 0 1.8696964521 3.8939906375 1.4699185222 0 2.8484595114 3.7054553616 0.5256677939 0 -0.2075197719 3.1490053319 2.5846347275 0 0.5290988159 -2.3650459277 -0.6625612564 0 -1.2843829741 1.1067275166 1.8824070488 0 -1.2350294904 2.2456852441 2.7186721812 0 -0.4702283166 -2.2979692131 -1.5504403849 0 -1.9039892065 -2.4254634869 -1.2560843032 0 -2.4237844497 -2.2961871904 0.0447194005 0 -2.7999882309 -2.6457830255 -2.3148719148 0 -3.7913218667 -2.4045469512 0.274782622 0 -4.1694627595 -2.758445913 -2.0826252387 0 -4.67010771 -2.6401248907 -0.7862398789 0 0.8615294372 0.1222145622 -1.4204909459 0 2.4805249672 0.5687524739 -1.9590562243 0 2.6085804088 -2.9013762271 -0.614112289 0 2.1263714202 -2.0240277452 -2.0852142009 0 3.602578652 2.420925831 -1.040045844 0 4.2368862618 0.1847072868 0.1240157309 0 4.3202809231 -0.83987506 -1.338625979 0 4.2912356829 -1.5905862745 0.2861738779 0 -0.3845619364 0.0073631607 0.3131831842 0 1.8833658385 4.7664002698 2.1145910756 0 3.6476659398 4.4282876631 0.4103575533 0 -0.1618209125 4.03073757 3.2150761101 0 0.3324543438 -2.5609051382 0.387965396 0 -2.1004868017 0.399607655 1.9817822057 0 -2.0106677655 2.4052342913 3.4589663398 0 -0.2217535319 -2.1227733328 -2.5953492877 0 -1.76047381 -2.0911365172 0.8767576566 0 -2.414228963 -2.7314069391 -3.3254327102 0 -4.1757901106 -2.2959728079 1.2828442435 0 -4.8442810602 -2.9337470749 -2.9130004545 0 -5.7356274486 -2.7207443023 -0.6030784668 0 2.1014606745 -0.8128268276 0.5861304785 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4429,-.8182,-.3797;1.8561,.4033,-1.0828;1.823,1.614,-.1896;.7762,1.7943,.775;.8155,2.954,1.6183;1.9592,-2.1208,-1.0124;2.8207,2.5606,-.3017;3.9374,-.7607,-.3224;-.3078,.8866,.9381;1.8697,3.894,1.4699;2.8485,3.7055,.5257;-.2075,3.149,2.5846;.5291,-2.365,-.6626;-1.2844,1.1067,1.8824;-1.235,2.2457,2.7187;-.4702,-2.298,-1.5504;-1.904,-2.4255,-1.2561;-2.4238,-2.2962,.0447;-2.8,-2.6458,-2.3149;-3.7913,-2.4045,.2748;-4.1695,-2.7584,-2.0826;-4.6701,-2.6401,-.7862;.8615,.1222,-1.4205;2.4805,.5688,-1.9591;2.6086,-2.9014,-.6141;2.1264,-2.024,-2.0852;3.6026,2.4209,-1.04;4.2369,.1847,.124;4.3203,-.8399,-1.3386;4.2912,-1.5906,.2862;-.3846,.0074,.3132;1.8834,4.7664,2.1146;3.6477,4.4283,.4104;-.1618,4.0307,3.2151;.3325,-2.5609,.388;-2.1005,.3996,1.9818;-2.0107,2.4052,3.459;-.2218,-2.1228,-2.5953;-1.7605,-2.0911,.8768;-2.4142,-2.7314,-3.3254;-4.1758,-2.296,1.2828;-4.8443,-2.9337,-2.913;-5.7356,-2.7207,-.6031;2.1015,-.8128,.5861; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum naftifine CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7169130854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454486319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.526611 0.000000 2.517137 1.504917 0.000000 3.306992 2.559759 1.434860 0.000000 4.568380 3.858143 2.465658 1.434503 0.000000 1.526811 2.527166 3.826835 4.463462 5.829501 0.000000 3.400763 2.488939 1.379842 2.434452 2.803967 4.812827 0.000000 1.496688 2.502927 3.182351 4.210153 5.226074 2.497827 3.504079 0.000000 3.494133 2.999968 2.518181 1.423192 2.449221 4.241266 3.758570 4.724799 0.000000 5.094506 4.324528 2.820358 2.467257 1.420162 6.507516 2.412657 5.399415 3.750791 0.000000 4.631124 3.804784 2.436634 2.830011 2.427242 6.091129 1.412779 4.674536 4.251794 1.373001 0.000000 5.616960 5.024663 3.765061 2.465299 1.420661 6.738268 4.224602 6.396616 2.799892 2.472331 3.726659 0.000000 2.476970 3.098535 4.210824 4.407706 5.794596 1.492382 5.444631 3.782317 3.719664 6.746867 6.606233 6.441401 0.000000 4.765996 4.376008 3.769164 2.438254 2.809238 5.414581 4.871949 5.967841 1.376178 4.229326 5.067003 2.413225 4.671059 0.000000 5.702103 5.234523 4.267176 2.833131 2.432519 6.571927 5.066637 6.711197 2.424289 3.730365 4.859535 1.374674 5.983622 1.413860 0.000000 3.470823 3.595410 4.734409 4.869076 6.267217 2.494590 5.999626 4.826807 4.044875 7.275863 7.166939 6.843785 1.338463 4.902984 6.281325 0.000000 4.716636 4.708468 5.598706 5.395836 6.678108 3.882833 6.935027 6.145286 4.281638 7.849031 7.959182 6.978813 2.505162 4.765544 6.169751 1.469207 0.000000 5.103822 5.184137 5.777553 5.244545 6.366650 4.512067 7.156345 6.554139 3.925044 7.667038 8.002973 6.404149 3.037187 4.031769 5.402941 2.522086 1.406766 0.000000 5.879853 5.700309 6.635884 6.484643 7.739514 4.962044 7.921589 7.274286 5.410277 8.882524 8.961688 8.019079 3.727166 5.830570 7.191114 2.476512 1.404417 2.414833 0.000000 6.466073 6.451325 6.919936 6.224363 7.193226 5.899641 8.288793 7.924108 4.838073 8.552605 9.026725 7.001500 4.421109 4.604155 5.842250 3.791103 2.430230 1.390981 2.783388 0.000000 7.098424 6.877718 7.655841 7.304305 8.436802 6.253993 8.962501 8.532870 6.109353 9.661621 9.891231 8.507543 4.924208 6.243775 7.530251 3.765580 2.434423 2.790461 1.393590 2.413629 0.000000 7.353861 7.207007 7.785534 7.194698 8.195651 6.653456 9.132069 8.822466 5.868680 9.515984 9.925540 8.049318 5.207947 5.711717 6.924977 4.282530 2.813938 2.419660 2.415387 1.397687 1.394726 0.000000 2.113814 1.087259 2.159871 2.761030 4.154029 2.530337 3.322025 3.383181 2.741297 4.857691 4.535972 5.132773 2.621342 4.059968 5.102681 2.765457 3.763746 4.334604 4.676370 5.559452 5.835024 6.215449 0.000000 2.102224 1.088688 2.157741 3.446991 4.610834 2.898576 2.613442 2.562855 4.033530 4.815412 4.018474 5.876089 3.754482 5.405626 6.204723 4.134248 5.355694 6.022894 6.192226 7.291544 7.436925 7.924894 1.763688 0.000000 2.102899 3.421486 4.602859 5.228463 6.518054 1.090687 5.475060 2.536401 5.026277 7.146058 6.708716 7.400643 2.148078 6.119859 7.236921 3.274122 4.582784 5.111263 5.675432 6.480411 6.936774 7.285409 3.583927 3.723851 0.000000 2.112601 2.640023 4.113496 4.958173 6.341610 1.090078 4.968111 2.825436 4.851552 6.908530 6.337594 7.349477 2.165990 6.097286 7.253054 2.665212 4.134297 5.031362 4.970749 6.382278 6.338525 6.946873 2.578379 2.619895 1.779440 0.000000 3.503240 2.668919 2.130992 3.416943 3.888330 4.830000 1.084434 3.278657 4.643074 3.387141 2.161058 5.308979 5.700377 5.843821 6.128713 6.254297 7.338695 7.729484 8.263751 8.926574 9.397739 9.701340 3.597522 2.352473 5.431054 4.798872 0.000000 2.116121 2.678140 2.822790 3.871837 4.648461 3.434346 2.798571 1.087560 4.670049 4.601502 3.805880 5.881705 4.568110 5.867408 6.397010 5.578926 6.813811 7.108140 7.967274 8.436770 9.175953 9.388439 3.712471 2.751633 3.566528 3.770077 2.599627 0.000000 2.108245 2.771870 3.684869 4.895608 5.951560 2.705913 3.858434 1.088819 5.439051 6.025178 5.128536 7.197508 4.142013 6.751042 7.539484 5.011974 6.423585 7.036825 7.410303 8.417208 8.735571 9.185484 3.591000 2.398722 2.775721 2.602470 3.352174 1.787748 0.000000 2.111035 3.432131 4.072854 4.904301 5.874449 2.721364 4.443075 1.088303 5.264259 6.111112 5.494271 6.927153 3.956458 6.396170 7.153575 5.152192 6.438664 6.756306 7.626555 8.123447 8.863325 9.086104 4.196341 3.603120 2.315170 3.240060 4.280810 1.783512 1.790080 0.000000 3.025879 2.669413 2.776262 2.180314 3.438976 3.432126 4.143785 4.435413 1.081460 4.639568 4.916652 3.880818 2.723082 2.116777 3.394077 2.965635 3.269542 3.088178 4.447487 4.174302 5.264511 5.155951 2.138121 3.699588 4.275458 4.022890 4.853226 4.628717 5.057849 4.941382 0.000000 6.141812 5.409323 3.905176 3.442922 2.161300 7.564226 3.403309 6.380169 4.608451 1.084845 2.140488 2.684904 7.772010 4.845797 4.055035 8.299228 8.799342 8.527371 9.823157 9.327886 10.529799 10.306282 5.925320 5.879749 8.171080 7.987949 4.290533 5.522079 7.020939 7.039334 5.571086 0.000000 5.440677 4.651892 3.407243 3.913592 3.413767 6.911289 2.163112 5.248450 5.335489 2.137596 1.083750 4.607223 7.551556 6.125749 5.825185 8.126765 8.976180 9.067236 9.951964 10.101710 10.907410 10.980877 5.445808 4.676789 7.473501 7.083402 2.476934 4.293850 5.591502 6.054457 5.984386 2.476184 0.000000 6.574087 5.975099 4.622982 3.440276 2.159617 7.759626 4.839877 7.230140 3.884744 2.681667 4.049755 1.084895 7.511291 3.403820 2.141169 7.928291 8.044188 7.429510 9.061798 7.951823 9.498413 8.990861 6.149169 6.763060 8.389995 8.365948 5.904935 6.610237 8.034196 7.746448 4.965696 2.436197 4.747282 0.000000 2.842587 3.642896 4.470522 4.394842 5.671145 2.191109 5.735613 4.091558 3.549364 6.723051 6.754000 6.141661 1.086571 4.277739 5.567092 2.114439 2.779015 2.790116 4.138204 4.128291 5.139076 5.139130 3.278653 4.462900 2.510145 3.102095 6.127933 4.780444 4.673952 4.077233 2.667528 7.686089 7.735628 7.189340 0.000000 5.263233 5.004565 4.645828 3.417131 3.893612 5.639027 5.839727 6.565918 2.130776 5.313668 6.127068 3.392041 4.642260 1.084398 2.167954 4.734053 4.301560 3.335273 5.312715 3.692703 5.547375 4.848182 4.519508 6.045204 6.309554 6.346716 6.763293 6.607554 7.334009 6.905800 2.425382 5.912495 7.193115 4.297039 4.150192 0.000000 6.705192 6.291799 5.351197 3.917080 3.417056 7.499198 6.124452 7.726645 3.400093 4.607595 5.822880 2.137520 6.796542 2.167752 1.084023 7.041820 6.751202 5.825042 7.711875 6.036866 7.876117 7.109856 6.104982 7.273132 8.129424 8.214097 7.193740 7.421898 8.580707 8.108464 4.276676 4.748257 6.738212 2.473859 6.291566 2.492525 0.000000 3.702885 3.603619 4.892075 5.262942 6.678718 2.694866 6.037509 4.931492 4.642131 7.556587 7.289390 7.390811 2.087617 5.622202 6.953343 1.088241 2.171444 3.442234 2.645657 4.588995 4.031299 4.829947 2.755679 3.866716 3.541513 2.404928 6.139193 5.709543 4.884185 5.380843 3.608815 8.606729 8.180653 8.463470 3.065823 5.553573 7.769029 0.000000 4.568066 4.810513 5.263736 4.641304 5.713097 4.172013 6.634373 5.972730 3.313780 7.025078 7.413906 5.726045 2.772485 3.385901 4.740967 2.756593 2.163651 1.083658 3.402164 2.141248 3.873819 3.396015 4.129307 5.753514 4.686984 4.887264 7.266029 6.458670 6.591598 6.101027 2.571857 7.863562 8.483419 6.745426 2.199988 2.745996 5.191122 3.797919 0.000000 5.994105 5.752483 6.831579 6.890153 8.197348 4.984960 8.034481 7.296874 5.975394 9.232730 9.162972 8.624251 3.986011 6.567300 7.917901 2.667884 2.153172 3.398151 1.085069 3.868433 2.150848 3.397767 4.743685 6.059427 5.710408 4.759788 8.244483 8.039885 7.271789 7.701197 4.985974 10.211772 10.097719 9.673582 4.621976 6.169945 8.519156 2.389645 4.300668 0.000000 6.982450 7.018912 7.310407 6.442854 7.251775 6.552619 8.663038 8.411734 5.020886 8.654395 9.269873 6.862187 5.091695 4.505339 5.597886 4.664622 3.409400 2.145338 3.867656 1.084340 3.397103 2.154971 6.207273 7.938709 7.070547 7.150875 9.388715 8.847021 9.009747 8.554616 4.540816 9.342499 10.352940 7.737747 4.603832 3.472975 5.614678 5.541190 2.457767 4.952668 0.000000 7.999744 7.705837 8.517747 8.218594 9.339827 7.110589 9.785639 9.410122 7.071522 10.531167 10.727614 9.419311 5.853299 7.210703 8.459844 4.625270 3.413069 3.874712 2.149375 3.398637 1.084266 2.153987 6.642496 8.174980 7.799428 7.078334 10.174965 10.070542 9.531639 9.772229 6.240792 11.394305 11.719959 10.391477 6.150933 6.526757 8.782713 4.703865 4.958037 2.473094 4.296365 0.000000 8.399853 8.223331 8.723210 8.042909 8.947360 7.729020 10.059538 9.873564 6.697020 10.290432 10.782238 8.670378 6.275098 6.375010 7.480296 5.366625 3.898084 3.401205 3.399093 2.156605 2.154844 1.084149 7.230011 8.953470 8.346170 8.030764 10.669105 10.412557 10.256705 10.129463 6.075854 11.022346 11.839844 9.551342 6.150556 5.443560 7.526698 5.893176 4.288143 4.294533 2.483994 2.485077 0.000000 1.024404 2.079495 2.563010 2.930743 4.111998 2.070348 3.561729 2.049084 2.969242 4.794677 4.580015 5.002152 2.537900 4.102311 5.003439 3.658438 4.694463 4.792841 5.983289 6.111906 7.087466 7.146786 2.537373 2.920689 2.461664 2.933208 3.918541 2.401805 2.937445 2.343075 2.632018 5.788915 5.467260 5.957677 2.494881 4.590665 5.959757 4.151518 4.078367 6.274769 6.487604 8.061361 8.153178 0.000000 C21H22N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3088,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.722,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.7109,3.0311,-.3686;1.4425,-1.8723,-.8121;-.3931,2.4198,-.6472;-1.4315,3.3753,-.7349;2.3091,-1.5893,.1679;3.288,-.4937,.1726;3.204,.5998,-.7086;4.3276,-.5127,1.1166;4.142,1.6255,-.6557;5.2693,.5133,1.1659;5.181,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5917;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-3.0257,-2.8174,-.9068;-1.9887,-4.1295,-.275;-1.8868,-3.6513,-1.997;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6171,-.1573,1.2484;-3.5153,3.757,-.4243;1.4299,-1.2948,-1.7324;.6179,2.6947,-.9268;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3927,.6592,-1.4245;4.3949,-1.3421,1.8129;4.0587,2.4641,-1.338;6.0675,.4775,1.8988;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199091 0.1758278 0.1344619 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 NBasis= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539801348 -868.357539801 1 8.642087085148e+02 -5.316228607529e+03 1.921978718287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1880 296.05 0.1407 0.000 75 80 0.11195 77 78 0.67904 77 79 -0.13607 -868.203634587 2 Singlet-A 4.2850 289.35 0.0144 0.000 77 78 0.12212 77 79 0.68675 3 Singlet-A 4.3981 281.90 0.0005 0.000 75 78 0.45553 76 78 0.30795 77 80 -0.42789 4 Singlet-A 4.4040 281.53 0.0127 0.000 75 78 -0.20883 76 78 0.62742 77 80 0.22618 5 Singlet-A 4.6374 267.36 0.4662 0.000 76 79 0.67284 76 81 -0.12786 6 Singlet-A 4.7766 259.57 0.0193 0.000 74 78 -0.14594 74 79 0.53870 76 79 -0.15021 76 81 -0.38438 7 Singlet-A 5.0443 245.79 0.0020 0.000 75 78 -0.15343 75 79 0.68686 8 Singlet-A 5.1254 241.90 0.0001 0.000 74 78 0.68607 74 79 0.16220 9 Singlet-A 5.2442 236.42 0.0083 0.000 76 80 0.68560 77 80 0.15626 10 Singlet-A 5.2949 234.16 0.0029 0.000 77 81 0.69430 PT29523.900S Sat Nov 2 00:57:41 2024 -14.43145 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79926 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38307 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 0.00370 0.01186 0.01508 0.01712 0.02403 0.02693 0.02923 0.03204 0.03621 0.04278 0.04724 0.04831 0.05314 0.05552 0.05932 0.06184 0.06407 0.06809 0.07022 0.07214 0.07871 0.08078 0.08692 0.08729 0.09155 0.09553 0.09860 0.10050 0.10461 0.10825 0.11049 0.11679 0.12013 0.12666 0.12711 0.13320 0.13578 0.13807 0.14141 0.14288 0.14465 0.14622 0.15088 0.15339 0.15796 0.15933 0.16216 0.16327 0.16595 0.16852 0.17139 0.17197 0.17649 0.17701 0.17874 0.18276 0.18498 0.18687 0.19053 0.19430 0.19553 0.19795 0.20201 0.20468 0.20557 0.20912 0.20972 0.21296 0.21583 0.21736 0.21820 0.22372 0.22559 0.22943 0.23214 0.23560 0.23789 0.23983 0.24160 0.24506 0.24589 0.24727 0.24758 0.25132 0.25388 0.25712 0.26225 0.26370 0.26576 0.26879 0.26966 0.27555 0.28034 0.28108 0.28356 0.28736 0.28971 0.29387 0.29688 0.29976 0.30415 0.30595 0.31014 0.31400 0.31759 0.31992 0.32163 0.32803 0.32928 0.33442 0.33525 0.33669 0.33976 0.34754 0.35381 0.35620 0.35986 0.36488 0.37219 0.37769 0.38821 0.39257 0.40667 0.41137 0.42127 0.42922 0.43445 0.45915 0.46905 0.47536 0.48063 0.48201 0.48774 0.50537 0.51692 0.52270 0.53438 0.53547 0.53628 0.54138 0.54445 0.54561 0.55015 0.55186 0.55477 0.55879 0.56112 0.56453 0.56838 0.57236 0.57841 0.58518 0.58967 0.59317 0.59790 0.60387 0.61028 0.61708 0.62096 0.62776 0.63471 0.63914 0.64037 0.64613 0.64961 0.65412 0.65821 0.66370 0.67516 0.67929 0.68302 0.68752 0.69106 0.69487 0.69538 0.70344 0.70547 0.70740 0.71148 0.71555 0.71775 0.72264 0.72667 0.72931 0.73602 0.73737 0.73991 0.74434 0.74677 0.74994 0.75708 0.76208 0.77160 0.77361 0.77945 0.78569 0.78686 0.80009 0.80296 0.81277 0.82025 0.82861 0.83468 0.83866 0.84268 0.84899 0.85186 0.85462 0.85781 0.86642 0.87725 0.88492 0.88970 0.90030 0.90317 0.91120 0.91760 0.92325 0.92605 0.92885 0.94098 0.94584 0.96029 0.97359 0.98200 0.98703 0.98944 0.99288 1.00929 1.01885 1.01980 1.03012 1.03658 1.05024 1.05271 1.05802 1.06011 1.06516 1.08705 1.09054 1.09496 1.09674 1.10512 1.11669 1.12677 1.13543 1.14071 1.14232 1.15953 1.16720 1.17657 1.18837 1.18894 1.20808 1.21049 1.23853 1.26850 1.28881 1.31384 1.33749 1.37147 1.37934 1.40161 1.42343 1.42502 1.44072 1.46316 1.47357 1.47946 1.48177 1.49133 1.49807 1.50112 1.50734 1.50777 1.51349 1.51973 1.52691 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64630 1.64780 1.65634 1.66672 1.67087 1.67625 1.69046 1.69360 1.70554 1.72053 1.72690 1.73868 1.74172 1.74742 1.75251 1.75418 1.76779 1.77557 1.77900 1.78169 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87331 1.88832 1.89046 1.89620 1.90773 1.91143 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26747 2.26979 2.28126 2.29448 2.31786 2.33866 2.34856 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42831 2.43169 2.44348 2.44398 2.45263 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61401 2.62772 2.63109 2.64566 2.65661 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74723 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81215 2.81808 2.81983 2.82579 2.83352 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97918 3.00361 3.04889 3.05477 3.07250 3.07518 3.09395 3.10249 3.12158 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28279 3.32671 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48283 3.49979 3.51749 3.52785 3.53421 3.55045 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80554 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16924 4.23370 4.24499 4.31804 4.43443 4.51573 4.68093 4.69748 4.74142 4.82813 4.83718 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97693 24.00058 24.05879 24.09822 24.11401 24.12518 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180589 -0.665748 0.391999 -0.110825 0.134935 -0.663132 -0.062100 -0.338409 0.056882 -0.214071 -0.444215 0.185654 -0.271726 -0.239853 -0.659470 0.061403 0.701214 -0.325157 -0.170780 -0.333952 -0.201905 -0.297337 0.241274 0.234386 0.219583 0.232486 0.167396 0.203100 0.206421 0.197929 0.216310 0.164531 0.169042 0.162177 0.190602 0.179602 0.166792 0.167709 0.161119 0.161613 0.166320 0.166463 0.166401 0.344749 1.00000 -4.3443 -10.1290 -2.4745 11.2957 -101.9036 -85.7210 -123.6338 13.5571 4.5028 -1.2151 1.8492 18.0318 -19.8810 13.5571 4.5028 -1.2151 -66.3327 -87.6823 -14.6973 -46.6948 12.7459 47.0726 8.3642 -36.3676 -32.4367 -14.8363 -6782.8189 -2489.3508 -601.7919 177.1035 138.5570 107.1490 -10.8239 37.4828 27.7664 -1499.5055 -1332.6853 -548.4714 -48.3345 26.1599 42.1067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-11-02T00:00:00.000 0 Electronic spectrum naftifine CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3575398 RMSD=5.264e-09 PG=C01 [X(C21H22N1)] 0 2.4428699486 -0.8181638904 -0.3796927335 0 1.8560555442 0.4032631408 -1.0827617529 0 1.8230149669 1.6140428161 -0.1896227887 0 0.776174487 1.7943187623 0.7749750422 0 0.8154973898 2.9540481831 1.6183500067 0 1.959195266 -2.1208167031 -1.0123892296 0 2.8206792935 2.560648437 -0.3017316657 0 3.9373572778 -0.7606723431 -0.3224453478 0 -0.3077674641 0.8866164087 0.9381407565 0 1.8696964521 3.8939906375 1.4699185222 0 2.8484595114 3.7054553616 0.5256677939 0 -0.2075197719 3.1490053319 2.5846347275 0 0.5290988159 -2.3650459277 -0.6625612564 0 -1.2843829741 1.1067275166 1.8824070488 0 -1.2350294904 2.2456852441 2.7186721812 0 -0.4702283166 -2.2979692131 -1.5504403849 0 -1.9039892065 -2.4254634869 -1.2560843032 0 -2.4237844497 -2.2961871904 0.0447194005 0 -2.7999882309 -2.6457830255 -2.3148719148 0 -3.7913218667 -2.4045469512 0.274782622 0 -4.1694627595 -2.758445913 -2.0826252387 0 -4.67010771 -2.6401248907 -0.7862398789 0 0.8615294372 0.1222145622 -1.4204909459 0 2.4805249672 0.5687524739 -1.9590562243 0 2.6085804088 -2.9013762271 -0.614112289 0 2.1263714202 -2.0240277452 -2.0852142009 0 3.602578652 2.420925831 -1.040045844 0 4.2368862618 0.1847072868 0.1240157309 0 4.3202809231 -0.83987506 -1.338625979 0 4.2912356829 -1.5905862745 0.2861738779 0 -0.3845619364 0.0073631607 0.3131831842 0 1.8833658385 4.7664002698 2.1145910756 0 3.6476659398 4.4282876631 0.4103575533 0 -0.1618209125 4.03073757 3.2150761101 0 0.3324543438 -2.5609051382 0.387965396 0 -2.1004868017 0.399607655 1.9817822057 0 -2.0106677655 2.4052342913 3.4589663398 0 -0.2217535319 -2.1227733328 -2.5953492877 0 -1.76047381 -2.0911365172 0.8767576566 0 -2.414228963 -2.7314069391 -3.3254327102 0 -4.1757901106 -2.2959728079 1.2828442435 0 -4.8442810602 -2.9337470749 -2.9130004545 0 -5.7356274486 -2.7207443023 -0.6030784668 0 2.1014606745 -0.8128268276 0.5861304785 Gaussian 16 2-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4429,-.8182,-.3797;1.8561,.4033,-1.0828;1.823,1.614,-.1896;.7762,1.7943,.775;.8155,2.954,1.6183;1.9592,-2.1208,-1.0124;2.8207,2.5606,-.3017;3.9374,-.7607,-.3224;-.3078,.8866,.9381;1.8697,3.894,1.4699;2.8485,3.7055,.5257;-.2075,3.149,2.5846;.5291,-2.365,-.6626;-1.2844,1.1067,1.8824;-1.235,2.2457,2.7187;-.4702,-2.298,-1.5504;-1.904,-2.4255,-1.2561;-2.4238,-2.2962,.0447;-2.8,-2.6458,-2.3149;-3.7913,-2.4045,.2748;-4.1695,-2.7584,-2.0826;-4.6701,-2.6401,-.7862;.8615,.1222,-1.4205;2.4805,.5688,-1.9591;2.6086,-2.9014,-.6141;2.1264,-2.024,-2.0852;3.6026,2.4209,-1.04;4.2369,.1847,.124;4.3203,-.8399,-1.3386;4.2912,-1.5906,.2862;-.3846,.0074,.3132;1.8834,4.7664,2.1146;3.6477,4.4283,.4104;-.1618,4.0307,3.2151;.3325,-2.5609,.388;-2.1005,.3996,1.9818;-2.0107,2.4052,3.459;-.2218,-2.1228,-2.5953;-1.7605,-2.0911,.8768;-2.4142,-2.7314,-3.3254;-4.1758,-2.296,1.2828;-4.8443,-2.9337,-2.913;-5.7356,-2.7207,-.6031;2.1015,-.8128,.5861; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point naftifine CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1188 A 1056 A 1056 1518 1188 77 77 1661.7169130854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454486319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.526611 0.000000 2.517137 1.504917 0.000000 3.306992 2.559759 1.434860 0.000000 4.568380 3.858143 2.465658 1.434503 0.000000 1.526811 2.527166 3.826835 4.463462 5.829501 0.000000 3.400763 2.488939 1.379842 2.434452 2.803967 4.812827 0.000000 1.496688 2.502927 3.182351 4.210153 5.226074 2.497827 3.504079 0.000000 3.494133 2.999968 2.518181 1.423192 2.449221 4.241266 3.758570 4.724799 0.000000 5.094506 4.324528 2.820358 2.467257 1.420162 6.507516 2.412657 5.399415 3.750791 0.000000 4.631124 3.804784 2.436634 2.830011 2.427242 6.091129 1.412779 4.674536 4.251794 1.373001 0.000000 5.616960 5.024663 3.765061 2.465299 1.420661 6.738268 4.224602 6.396616 2.799892 2.472331 3.726659 0.000000 2.476970 3.098535 4.210824 4.407706 5.794596 1.492382 5.444631 3.782317 3.719664 6.746867 6.606233 6.441401 0.000000 4.765996 4.376008 3.769164 2.438254 2.809238 5.414581 4.871949 5.967841 1.376178 4.229326 5.067003 2.413225 4.671059 0.000000 5.702103 5.234523 4.267176 2.833131 2.432519 6.571927 5.066637 6.711197 2.424289 3.730365 4.859535 1.374674 5.983622 1.413860 0.000000 3.470823 3.595410 4.734409 4.869076 6.267217 2.494590 5.999626 4.826807 4.044875 7.275863 7.166939 6.843785 1.338463 4.902984 6.281325 0.000000 4.716636 4.708468 5.598706 5.395836 6.678108 3.882833 6.935027 6.145286 4.281638 7.849031 7.959182 6.978813 2.505162 4.765544 6.169751 1.469207 0.000000 5.103822 5.184137 5.777553 5.244545 6.366650 4.512067 7.156345 6.554139 3.925044 7.667038 8.002973 6.404149 3.037187 4.031769 5.402941 2.522086 1.406766 0.000000 5.879853 5.700309 6.635884 6.484643 7.739514 4.962044 7.921589 7.274286 5.410277 8.882524 8.961688 8.019079 3.727166 5.830570 7.191114 2.476512 1.404417 2.414833 0.000000 6.466073 6.451325 6.919936 6.224363 7.193226 5.899641 8.288793 7.924108 4.838073 8.552605 9.026725 7.001500 4.421109 4.604155 5.842250 3.791103 2.430230 1.390981 2.783388 0.000000 7.098424 6.877718 7.655841 7.304305 8.436802 6.253993 8.962501 8.532870 6.109353 9.661621 9.891231 8.507543 4.924208 6.243775 7.530251 3.765580 2.434423 2.790461 1.393590 2.413629 0.000000 7.353861 7.207007 7.785534 7.194698 8.195651 6.653456 9.132069 8.822466 5.868680 9.515984 9.925540 8.049318 5.207947 5.711717 6.924977 4.282530 2.813938 2.419660 2.415387 1.397687 1.394726 0.000000 2.113814 1.087259 2.159871 2.761030 4.154029 2.530337 3.322025 3.383181 2.741297 4.857691 4.535972 5.132773 2.621342 4.059968 5.102681 2.765457 3.763746 4.334604 4.676370 5.559452 5.835024 6.215449 0.000000 2.102224 1.088688 2.157741 3.446991 4.610834 2.898576 2.613442 2.562855 4.033530 4.815412 4.018474 5.876089 3.754482 5.405626 6.204723 4.134248 5.355694 6.022894 6.192226 7.291544 7.436925 7.924894 1.763688 0.000000 2.102899 3.421486 4.602859 5.228463 6.518054 1.090687 5.475060 2.536401 5.026277 7.146058 6.708716 7.400643 2.148078 6.119859 7.236921 3.274122 4.582784 5.111263 5.675432 6.480411 6.936774 7.285409 3.583927 3.723851 0.000000 2.112601 2.640023 4.113496 4.958173 6.341610 1.090078 4.968111 2.825436 4.851552 6.908530 6.337594 7.349477 2.165990 6.097286 7.253054 2.665212 4.134297 5.031362 4.970749 6.382278 6.338525 6.946873 2.578379 2.619895 1.779440 0.000000 3.503240 2.668919 2.130992 3.416943 3.888330 4.830000 1.084434 3.278657 4.643074 3.387141 2.161058 5.308979 5.700377 5.843821 6.128713 6.254297 7.338695 7.729484 8.263751 8.926574 9.397739 9.701340 3.597522 2.352473 5.431054 4.798872 0.000000 2.116121 2.678140 2.822790 3.871837 4.648461 3.434346 2.798571 1.087560 4.670049 4.601502 3.805880 5.881705 4.568110 5.867408 6.397010 5.578926 6.813811 7.108140 7.967274 8.436770 9.175953 9.388439 3.712471 2.751633 3.566528 3.770077 2.599627 0.000000 2.108245 2.771870 3.684869 4.895608 5.951560 2.705913 3.858434 1.088819 5.439051 6.025178 5.128536 7.197508 4.142013 6.751042 7.539484 5.011974 6.423585 7.036825 7.410303 8.417208 8.735571 9.185484 3.591000 2.398722 2.775721 2.602470 3.352174 1.787748 0.000000 2.111035 3.432131 4.072854 4.904301 5.874449 2.721364 4.443075 1.088303 5.264259 6.111112 5.494271 6.927153 3.956458 6.396170 7.153575 5.152192 6.438664 6.756306 7.626555 8.123447 8.863325 9.086104 4.196341 3.603120 2.315170 3.240060 4.280810 1.783512 1.790080 0.000000 3.025879 2.669413 2.776262 2.180314 3.438976 3.432126 4.143785 4.435413 1.081460 4.639568 4.916652 3.880818 2.723082 2.116777 3.394077 2.965635 3.269542 3.088178 4.447487 4.174302 5.264511 5.155951 2.138121 3.699588 4.275458 4.022890 4.853226 4.628717 5.057849 4.941382 0.000000 6.141812 5.409323 3.905176 3.442922 2.161300 7.564226 3.403309 6.380169 4.608451 1.084845 2.140488 2.684904 7.772010 4.845797 4.055035 8.299228 8.799342 8.527371 9.823157 9.327886 10.529799 10.306282 5.925320 5.879749 8.171080 7.987949 4.290533 5.522079 7.020939 7.039334 5.571086 0.000000 5.440677 4.651892 3.407243 3.913592 3.413767 6.911289 2.163112 5.248450 5.335489 2.137596 1.083750 4.607223 7.551556 6.125749 5.825185 8.126765 8.976180 9.067236 9.951964 10.101710 10.907410 10.980877 5.445808 4.676789 7.473501 7.083402 2.476934 4.293850 5.591502 6.054457 5.984386 2.476184 0.000000 6.574087 5.975099 4.622982 3.440276 2.159617 7.759626 4.839877 7.230140 3.884744 2.681667 4.049755 1.084895 7.511291 3.403820 2.141169 7.928291 8.044188 7.429510 9.061798 7.951823 9.498413 8.990861 6.149169 6.763060 8.389995 8.365948 5.904935 6.610237 8.034196 7.746448 4.965696 2.436197 4.747282 0.000000 2.842587 3.642896 4.470522 4.394842 5.671145 2.191109 5.735613 4.091558 3.549364 6.723051 6.754000 6.141661 1.086571 4.277739 5.567092 2.114439 2.779015 2.790116 4.138204 4.128291 5.139076 5.139130 3.278653 4.462900 2.510145 3.102095 6.127933 4.780444 4.673952 4.077233 2.667528 7.686089 7.735628 7.189340 0.000000 5.263233 5.004565 4.645828 3.417131 3.893612 5.639027 5.839727 6.565918 2.130776 5.313668 6.127068 3.392041 4.642260 1.084398 2.167954 4.734053 4.301560 3.335273 5.312715 3.692703 5.547375 4.848182 4.519508 6.045204 6.309554 6.346716 6.763293 6.607554 7.334009 6.905800 2.425382 5.912495 7.193115 4.297039 4.150192 0.000000 6.705192 6.291799 5.351197 3.917080 3.417056 7.499198 6.124452 7.726645 3.400093 4.607595 5.822880 2.137520 6.796542 2.167752 1.084023 7.041820 6.751202 5.825042 7.711875 6.036866 7.876117 7.109856 6.104982 7.273132 8.129424 8.214097 7.193740 7.421898 8.580707 8.108464 4.276676 4.748257 6.738212 2.473859 6.291566 2.492525 0.000000 3.702885 3.603619 4.892075 5.262942 6.678718 2.694866 6.037509 4.931492 4.642131 7.556587 7.289390 7.390811 2.087617 5.622202 6.953343 1.088241 2.171444 3.442234 2.645657 4.588995 4.031299 4.829947 2.755679 3.866716 3.541513 2.404928 6.139193 5.709543 4.884185 5.380843 3.608815 8.606729 8.180653 8.463470 3.065823 5.553573 7.769029 0.000000 4.568066 4.810513 5.263736 4.641304 5.713097 4.172013 6.634373 5.972730 3.313780 7.025078 7.413906 5.726045 2.772485 3.385901 4.740967 2.756593 2.163651 1.083658 3.402164 2.141248 3.873819 3.396015 4.129307 5.753514 4.686984 4.887264 7.266029 6.458670 6.591598 6.101027 2.571857 7.863562 8.483419 6.745426 2.199988 2.745996 5.191122 3.797919 0.000000 5.994105 5.752483 6.831579 6.890153 8.197348 4.984960 8.034481 7.296874 5.975394 9.232730 9.162972 8.624251 3.986011 6.567300 7.917901 2.667884 2.153172 3.398151 1.085069 3.868433 2.150848 3.397767 4.743685 6.059427 5.710408 4.759788 8.244483 8.039885 7.271789 7.701197 4.985974 10.211772 10.097719 9.673582 4.621976 6.169945 8.519156 2.389645 4.300668 0.000000 6.982450 7.018912 7.310407 6.442854 7.251775 6.552619 8.663038 8.411734 5.020886 8.654395 9.269873 6.862187 5.091695 4.505339 5.597886 4.664622 3.409400 2.145338 3.867656 1.084340 3.397103 2.154971 6.207273 7.938709 7.070547 7.150875 9.388715 8.847021 9.009747 8.554616 4.540816 9.342499 10.352940 7.737747 4.603832 3.472975 5.614678 5.541190 2.457767 4.952668 0.000000 7.999744 7.705837 8.517747 8.218594 9.339827 7.110589 9.785639 9.410122 7.071522 10.531167 10.727614 9.419311 5.853299 7.210703 8.459844 4.625270 3.413069 3.874712 2.149375 3.398637 1.084266 2.153987 6.642496 8.174980 7.799428 7.078334 10.174965 10.070542 9.531639 9.772229 6.240792 11.394305 11.719959 10.391477 6.150933 6.526757 8.782713 4.703865 4.958037 2.473094 4.296365 0.000000 8.399853 8.223331 8.723210 8.042909 8.947360 7.729020 10.059538 9.873564 6.697020 10.290432 10.782238 8.670378 6.275098 6.375010 7.480296 5.366625 3.898084 3.401205 3.399093 2.156605 2.154844 1.084149 7.230011 8.953470 8.346170 8.030764 10.669105 10.412557 10.256705 10.129463 6.075854 11.022346 11.839844 9.551342 6.150556 5.443560 7.526698 5.893176 4.288143 4.294533 2.483994 2.485077 0.000000 1.024404 2.079495 2.563010 2.930743 4.111998 2.070348 3.561729 2.049084 2.969242 4.794677 4.580015 5.002152 2.537900 4.102311 5.003439 3.658438 4.694463 4.792841 5.983289 6.111906 7.087466 7.146786 2.537373 2.920689 2.461664 2.933208 3.918541 2.401805 2.937445 2.343075 2.632018 5.788915 5.467260 5.957677 2.494881 4.590665 5.959757 4.151518 4.078367 6.274769 6.487604 8.061361 8.153178 0.000000 C21H22N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3088,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.722,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.7109,3.0311,-.3686;1.4425,-1.8723,-.8121;-.3931,2.4198,-.6472;-1.4315,3.3753,-.7349;2.3091,-1.5893,.1679;3.288,-.4937,.1726;3.204,.5998,-.7086;4.3276,-.5127,1.1166;4.142,1.6255,-.6557;5.2693,.5133,1.1659;5.181,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5917;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-3.0257,-2.8174,-.9068;-1.9887,-4.1295,-.275;-1.8868,-3.6513,-1.997;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6171,-.1573,1.2484;-3.5153,3.757,-.4243;1.4299,-1.2948,-1.7324;.6179,2.6947,-.9268;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3927,.6592,-1.4245;4.3949,-1.3421,1.8129;4.0587,2.4641,-1.338;6.0675,.4775,1.8988;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199091 0.1758278 0.1344619 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 NBasis= 1056 RedAO= T EigKep= 1.00D-06 NBF= 1056 NBsUse= 1049 1.00D-06 EigRej= 9.66D-07 NBFU= 1049 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= 1182 1182 1182 1182 1182 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.363933432596 -868.416415891988 -0.052482459392 -868.416460125471 -0.000044233483 -868.416574563054 -0.000114437583 -868.416577777721 -0.000003214668 -868.416579976781 -0.000002199060 -868.416579995082 -0.000000018300 -868.416580001411 -0.000000006329 -868.416580001690 -0.000000000279 -868.416580001592 0.000000000098 -868.416580001565 0.000000000026 -868.416580002 11 8.639458906806e+02 -5.316255024113e+03 1.922208912505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412734374 LenY= 1411321842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT28926.400S Tue Nov 5 16:38:35 2024 -14.43089 -10.22593 -10.22527 -10.21144 -10.19617 -10.19568 -10.19150 -10.19031 -10.18666 -10.18242 -10.18211 -10.18086 -10.17875 -10.17862 -10.17848 -10.17805 -10.17773 -10.17757 -10.17722 -10.17709 -10.17661 -10.17628 -1.00530 -0.88511 -0.86654 -0.83328 -0.81459 -0.79759 -0.76393 -0.75132 -0.74927 -0.74739 -0.71959 -0.70376 -0.67002 -0.63045 -0.62420 -0.62121 -0.60698 -0.59807 -0.56860 -0.53678 -0.52676 -0.52429 -0.51444 -0.50658 -0.49881 -0.49123 -0.46804 -0.46685 -0.45490 -0.44393 -0.43806 -0.42919 -0.42609 -0.42439 -0.41998 -0.41017 -0.40764 -0.40463 -0.40077 -0.39410 -0.39036 -0.38289 -0.37553 -0.37072 -0.34904 -0.34426 -0.34283 -0.34038 -0.33628 -0.30948 -0.29623 -0.26347 -0.25779 -0.23907 -0.23022 -0.05972 -0.05484 -0.02897 -0.02021 -0.00226 0.00256 0.01052 0.01377 0.01604 0.02315 0.02575 0.02795 0.03073 0.03470 0.04131 0.04581 0.04689 0.05205 0.05421 0.05808 0.06015 0.06298 0.06700 0.06940 0.07093 0.07704 0.07937 0.08522 0.08572 0.09004 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4.78850 4.79221 4.80306 4.82507 4.83541 4.83885 4.85168 4.86395 4.87449 4.91172 4.91614 4.96189 4.96770 4.98456 4.99305 5.00394 5.01325 5.02207 5.03172 5.04450 5.05732 5.13162 5.19576 5.23241 5.26492 5.28373 5.31793 5.33820 5.44139 5.46608 5.49658 5.62487 5.64777 5.65377 5.71014 5.74635 5.80386 5.82666 5.83062 5.83502 5.84962 5.85859 5.88784 5.90835 5.91648 5.93524 5.94723 5.95102 5.96991 6.01374 6.05165 6.12136 6.15101 6.15557 6.21331 6.23637 6.29755 6.54577 6.59903 6.63870 7.08616 7.09034 7.10531 7.10557 7.13167 7.13628 7.14919 7.15230 7.16102 7.17035 7.17787 7.18663 7.19690 7.21964 7.23853 7.24591 7.28174 7.28771 7.29801 7.30639 7.31254 7.32243 7.32257 7.33163 7.33653 7.34116 7.35142 7.37364 7.39675 7.39926 7.41255 7.42703 7.42887 7.44137 7.44875 7.45033 7.45669 7.46321 7.47513 7.49152 7.51021 7.51483 7.52722 7.53035 7.54368 7.56279 7.57213 7.58240 7.60504 7.62599 7.63332 7.64053 7.65054 7.66078 7.68234 7.74190 7.76655 7.82681 7.83601 7.86169 7.86668 7.86921 7.88167 7.89717 7.90673 7.91828 7.93891 7.94559 7.95652 7.96174 7.97189 7.98151 7.98428 7.99183 8.00909 8.01929 8.04134 8.04481 8.05297 8.13861 8.14205 8.14444 8.18725 8.19730 8.22157 8.24822 8.27537 8.29173 8.29758 8.33398 8.33931 8.40258 8.43646 8.45261 8.46335 8.48186 8.49305 8.49605 8.51010 8.54405 8.69627 8.73971 9.31794 9.38268 9.43392 10.48994 10.52897 11.14301 11.15663 11.20715 23.96881 23.98315 24.31377 24.31990 24.38700 24.47129 24.54360 24.84060 24.92682 24.94528 25.00613 25.09794 25.26876 25.34424 25.40598 25.42315 25.45729 25.68559 25.72762 25.80875 25.81059 35.86186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.475916 -0.232738 0.741499 -0.086884 0.413379 0.008744 -0.433085 -0.156440 -0.263238 -0.390945 -0.332467 -0.125727 -0.236385 -0.210908 -0.508832 -0.060736 0.956069 -0.208943 -0.181188 -0.508320 -0.398805 -0.361423 0.244978 0.168810 0.179412 0.186506 0.159191 0.205294 0.190745 0.175712 0.360386 0.153111 0.159403 0.151436 0.157032 0.180347 0.156880 0.152467 0.173930 0.152096 0.158226 0.155859 0.156284 0.275186 1.00000 -4.3330 -10.1487 -2.4796 11.3102 -102.0037 -85.8328 -123.2881 13.4523 4.3996 -0.9640 1.7045 17.8754 -19.5799 13.4523 4.3996 -0.9640 -64.9949 -88.7664 -14.6177 -46.3553 11.1874 45.6343 7.8305 -36.1213 -32.2704 -14.6511 -6791.5866 -2490.7004 -600.6322 174.4200 135.1207 108.0441 -7.9700 36.2788 27.9936 -1502.5370 -1331.1374 -548.0888 -46.3988 25.9463 41.3977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-11-05T00:00:00.000 0 Single Point naftifine CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.41658 RMSD=3.288e-09 Dipole=4.1747434,-1.3247719,-0.7854235 Quadrupole=16.7238769,-9.8462217,-6.8776552,-1.2014372,-7.0513212,6.571026 PG=C01 [X(C21H22N1)] 0 2.4428699486 -0.8181638904 -0.3796927335 0 1.8560555442 0.4032631408 -1.0827617529 0 1.8230149669 1.6140428161 -0.1896227887 0 0.776174487 1.7943187623 0.7749750422 0 0.8154973898 2.9540481831 1.6183500067 0 1.959195266 -2.1208167031 -1.0123892296 0 2.8206792935 2.560648437 -0.3017316657 0 3.9373572778 -0.7606723431 -0.3224453478 0 -0.3077674641 0.8866164087 0.9381407565 0 1.8696964521 3.8939906375 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4.03073757 3.2150761101 0 0.3324543438 -2.5609051382 0.387965396 0 -2.1004868017 0.399607655 1.9817822057 0 -2.0106677655 2.4052342913 3.4589663398 0 -0.2217535319 -2.1227733328 -2.5953492877 0 -1.76047381 -2.0911365172 0.8767576566 0 -2.414228963 -2.7314069391 -3.3254327102 0 -4.1757901106 -2.2959728079 1.2828442435 0 -4.8442810602 -2.9337470749 -2.9130004545 0 -5.7356274486 -2.7207443023 -0.6030784668 0 2.1014606745 -0.8128268276 0.5861304785