Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF290 gas EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 79 79 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H26N)] C1[X(C21H26N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.4222,-2.5341,2.2114;2.246,-2.5747,1.0088;1.7401,-1.5965,-.0145;1.8677,-.1946,.2016;1.3155,.7088,-.7428;-3.5185,.8297,-2.0486;.3665,.7061,2.8982;1.1148,-2.0386,-1.1532;2.5046,.3421,1.3415;2.0278,-3.2402,3.3302;.6989,.2081,-1.907;.6053,-1.1408,-2.1091;1.3915,2.1055,-.4985;-3.2513,-.2528,-3.1026;-3.2193,2.2237,-2.6177;-4.9824,.7558,-1.5735;-.5837,1.1008,1.9924;2.5742,1.7064,1.5429;2.0084,2.5992,.6136;-2.6712,.5941,-.8925;-1.0813,.1559,1.1051;-1.9657,.411,.0792;2.3027,-3.5775,.5655;3.272,-2.3225,1.2911;.7547,1.3936,3.6366;.6605,-.3373,2.9765;1.0218,-3.1032,-1.3303;2.9754,-.3152,2.0591;1.3405,-3.2482,4.1746;2.9315,-2.7188,3.6485;2.3045,-4.2772,3.1076;.3076,.9037,-2.6392;.139,-1.5275,-3.0053;.9646,2.7828,-1.2281;-2.219,-.2218,-3.4512;-3.8994,-.0892,-3.9637;-3.4518,-1.2499,-2.7128;-3.4074,3.0056,-1.883;-2.1842,2.3056,-2.9497;-3.8607,2.4087,-3.4794;-5.6355,.9325,-2.4286;-5.2224,-.2236,-1.1618;-5.2001,1.5114,-.82;-.9041,2.1311,1.9244;3.1043,2.0923,2.4042;2.0748,3.6656,.7789;-.7537,-.8733,1.2262;.5323,-2.969,1.9995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517854/Gau-1210183.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517854/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 terbinafine CONF290 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 -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 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 47 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 48 1.4583 1.4551 2.4477 1.0129 1.5033 1.0979 1.0936 1.4242 1.3723 1.4188 1.4117 1.4093 1.4199 1.5343 1.5351 1.5408 1.4525 1.3709 1.081 1.0869 1.4069 1.0832 1.3809 2.5565 1.081 1.0888 1.0908 1.0961 1.3672 1.0831 1.0817 1.3642 1.0832 1.09 1.0901 1.0893 1.0893 1.0901 1.0901 1.0904 1.0892 1.0891 1.3884 1.0811 1.4075 1.0825 1.0812 1.2147 1.3783 1.0869 2.4901 2.5776 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 21 1 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 47 48 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 48 47 112.6724 117.2954 108.1749 108.9451 108.5496 100.2151 110.6764 112.8048 108.0991 109.6877 109.9623 105.4532 120.4692 120.5676 118.9381 119.3987 122.4896 118.0997 119.6011 119.4037 120.9952 110.6125 110.0862 109.3105 110.0627 109.1875 107.5182 121.1395 120.7688 117.6588 121.5472 119.4314 119.0157 121.0743 95.1623 120.087 101.8649 118.8116 109.7032 109.7061 114.0778 107.4726 108.0549 107.5996 120.1708 119.2349 120.5931 120.2917 119.3984 120.3099 121.3623 118.5624 120.0635 111.3834 109.4663 111.5881 107.8251 108.3547 108.094 111.5993 111.4818 109.4154 108.3924 108.0438 107.773 108.6323 111.6563 111.7118 108.0682 108.0835 108.5615 118.3435 121.4248 120.143 120.6712 119.539 119.7436 119.373 120.6245 119.9989 125.4305 117.7253 116.8437 157.4056 79.2872 66.6419 83.9148 102.5025 162.5055 98.7416 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 A91 A92 A93 A94 6 20 6 20 20 22 20 22 22 21 22 21 11 8 11 8 -1 -1 -2 -2 180.2904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0046 179.3066 178.8396 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 2 10 26 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 17 22 21 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 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 21 21 47 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 48 48 48 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 47 47 48 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 47 47 47 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 48 48 1 -167.5989 69.0821 -47.1183 -39.9002 -163.2192 80.5804 72.4 -50.919 -167.1194 -175.4937 66.6648 -54.1211 52.5287 -65.3128 173.9013 -55.7089 -173.5505 65.6637 27.3784 -15.2791 -37.5322 156.8529 114.1954 91.9422 -89.3426 -132.0 -154.2532 -90.5899 146.8559 32.7493 69.6079 -108.5485 -165.2901 16.5535 -49.7559 132.0877 -176.4689 2.2472 1.7172 -179.5667 178.4753 -2.4023 0.291 179.4134 -2.6422 177.2809 178.5855 -1.4915 -177.8976 -70.7116 4.0212 0.8344 108.0204 -177.2468 1.5613 -178.0515 -178.3605 2.0267 1.3069 -179.9408 -178.7711 -0.0188 58.3467 -60.8017 179.5869 -179.7973 61.0543 -58.5571 -61.9095 178.9421 59.3307 179.7861 -58.8485 60.2636 57.9163 179.2817 -61.6062 -59.8842 61.4812 -179.4067 -61.1243 57.9561 179.7427 61.0576 -179.862 -58.0755 179.886 -61.0336 60.7529 151.7317 -25.115 31.443 -145.4037 -88.5712 94.5821 -177.4173 6.0051 -5.1452 178.2772 51.6601 93.6945 110.0484 -135.8062 -93.7718 -77.4179 -1.4061 178.5962 179.4679 -0.5298 0.0635 -177.4584 -103.4665 79.0116 178.1686 0.6468 63.5104 -101.3117 -173.2223 21.9556 0.4495 -179.5529 -179.9431 0.0546 -0.3978 178.9059 -179.1316 0.1721 -175.2421 5.0198 1.3808 -178.3572 -0.295 -179.6032 177.2218 -2.0863 -11.3024 168.9368 -27.5688 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|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 662 A 640 A 1000 662 1784.5428789663 48 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= 640 RedAO= T EigKep= 1.51D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.16D-07 NBFU= 634 Berny optimization. local minimum Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00141 0.00231 0.00293 0.00308 0.00326 0.00362 0.00702 0.00862 0.00924 0.01226 0.01440 0.01480 0.01623 0.01882 0.01964 0.02044 0.02054 0.02112 0.02148 0.02203 0.02240 0.02256 0.02281 0.02341 0.02367 0.02423 0.02580 0.02697 0.02798 0.02910 0.03507 0.03603 0.03767 0.04011 0.04271 0.04584 0.04817 0.05369 0.05376 0.05448 0.05491 0.05528 0.05667 0.05720 0.05734 0.05757 0.05909 0.06194 0.06256 0.06565 0.07731 0.08604 0.09242 0.10028 0.10757 0.12401 0.13699 0.14446 0.15217 0.15513 0.15765 0.15909 0.15945 0.15948 0.15984 0.15997 0.15999 0.16000 0.16003 0.16007 0.16009 0.16013 0.16026 0.16028 0.16042 0.16063 0.16109 0.16142 0.16183 0.16456 0.17091 0.18563 0.20151 0.21938 0.22398 0.22671 0.23698 0.24742 0.27388 0.28794 0.28909 0.30415 0.31831 0.33751 0.33882 0.34085 0.34408 0.34422 0.34639 0.34744 0.34776 0.34803 0.34854 0.34864 0.34893 0.34911 0.34914 0.34940 0.35002 0.35251 0.35607 0.35609 0.35637 0.35672 0.35713 0.35795 0.35852 0.35869 0.36026 0.37472 0.37939 0.38618 0.39731 0.41694 0.42318 0.43470 0.43763 0.45546 0.45911 0.48057 0.48884 0.49277 0.50008 0.50838 0.52021 0.54328 0.98263 -7.85292907e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.79100 2.77929 6.43539 1.92214 2.85673 2.07628 2.06439 2.71799 2.60301 2.71553 2.67117 2.66822 2.69320 2.91821 2.92516 2.94574 2.74911 2.57563 2.04603 2.04838 2.66772 2.04984 2.61355 5.38072 2.04378 2.06259 2.06556 2.07705 2.60404 2.04873 2.04761 2.58816 2.04955 2.06240 2.06402 2.06317 2.06284 2.06204 2.06402 2.06464 2.06235 2.06210 2.66077 2.04771 2.67830 2.04863 2.04713 2.30738 2.59296 2.06625 5.23462 4.36783 1.96811 1.92246 1.87779 1.74255 1.88996 2.06256 1.93003 1.95719 1.88304 1.91281 1.92884 1.85028 2.11164 2.09226 2.07880 2.07855 2.14417 2.06046 2.08471 2.08446 2.11399 1.93232 1.91737 1.92730 1.91050 1.91465 1.86030 2.12145 2.11102 2.04905 2.12051 2.08422 2.07845 2.11315 1.87563 2.09238 1.51094 2.07752 1.90903 1.90830 1.98124 1.88336 1.89383 1.88557 2.10039 2.07909 2.10364 2.10307 2.08485 2.09505 2.11210 2.06934 2.10164 1.93904 1.90837 1.94027 1.88958 1.89429 1.89098 1.94228 1.93680 1.90173 1.89697 1.89342 1.89148 1.88759 1.94203 1.94213 1.89349 1.89575 1.90167 2.08535 2.11025 2.08634 2.10798 2.08779 2.08658 2.08795 2.10438 2.09082 2.17129 2.05072 2.06116 2.22767 1.14299 0.97598 1.54017 1.91735 2.59357 1.33039 3.21104 3.08967 3.11423 3.14675 -2.89771 1.24478 -0.78640 -0.96785 -3.10855 1.14346 1.30259 -0.83811 -2.86928 -3.05698 1.16736 -0.93925 1.18649 -0.87235 -2.97897 -0.98116 -3.04000 1.13657 1.15695 -0.00874 -0.41000 -3.05254 2.06495 1.66369 -1.01029 -2.17599 -2.57724 -1.87207 2.27903 0.31714 1.37492 -1.73284 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0.00018 0.00002 0.00002 0.00007 0.00007 0.00006 0.00007 0.00013 0.00010 0.00011 0.00017 -0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00013 0.00004 -0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00006 0.00004 0.00006 -0.00000 0.00001 -0.00001 -0.00000 0.00040 0.00042 -0.00041 2.79099 2.77928 6.43494 1.92215 2.85673 2.07628 2.06439 2.71799 2.60302 2.71552 2.67117 2.66823 2.69320 2.91822 2.92518 2.94572 2.74912 2.57563 2.04603 2.04839 2.66772 2.04984 2.61356 5.38066 2.04378 2.06259 2.06556 2.07705 2.60404 2.04873 2.04761 2.58817 2.04955 2.06240 2.06402 2.06317 2.06284 2.06203 2.06402 2.06465 2.06236 2.06210 2.66074 2.04771 2.67829 2.04863 2.04713 2.30738 2.59297 2.06621 5.23455 4.36795 1.96813 1.92247 1.87779 1.74261 1.88999 2.06245 1.93003 1.95720 1.88303 1.91281 1.92884 1.85029 2.11164 2.09226 2.07880 2.07856 2.14416 2.06046 2.08471 2.08446 2.11399 1.93232 1.91738 1.92728 1.91051 1.91465 1.86032 2.12144 2.11101 2.04907 2.12051 2.08422 2.07845 2.11315 1.87553 2.09238 1.51103 2.07752 1.90903 1.90830 1.98125 1.88336 1.89383 1.88557 2.10039 2.07908 2.10364 2.10307 2.08485 2.09505 2.11210 2.06934 2.10164 1.93904 1.90837 1.94026 1.88959 1.89429 1.89098 1.94228 1.93680 1.90172 1.89698 1.89342 1.89148 1.88760 1.94203 1.94213 1.89348 1.89575 1.90167 2.08534 2.11025 2.08634 2.10798 2.08778 2.08659 2.08795 2.10438 2.09082 2.17132 2.05072 2.06113 2.22783 1.14305 0.97604 1.54017 1.91734 2.59375 1.33061 3.21099 3.08969 3.11424 3.14676 -2.89775 1.24473 -0.78645 -0.96781 -3.10851 1.14350 1.30250 -0.83820 -2.86938 -3.05699 1.16736 -0.93926 1.18643 -0.87241 -2.97903 -0.98114 -3.03998 1.13659 1.15683 -0.00881 -0.41005 -3.05260 2.06494 1.66370 -1.01033 -2.17597 -2.57721 -1.87200 2.27906 0.31713 1.37496 -1.73285 -2.74185 0.43354 -0.70892 2.46646 -3.07886 0.06528 0.02920 -3.10984 3.09091 -0.05359 -0.01753 3.12115 -0.02213 3.12784 3.11703 -0.01618 -3.11831 -1.43080 0.00545 0.02581 1.71332 -3.13361 0.00304 -3.12565 3.13611 0.00742 0.00450 3.13075 -3.12857 -0.00232 1.04110 -1.04347 -3.13053 -3.12990 1.06871 -1.01834 -1.08290 3.11571 1.02866 -3.13786 -1.02303 1.05828 1.02907 -3.13928 -1.05797 -1.00645 1.10838 -3.09350 -1.05341 1.02460 -3.13425 1.07185 -3.13333 -1.00900 3.14143 -1.06375 1.06059 2.91975 -0.21629 0.76468 -2.37136 -1.29578 1.85136 3.13287 0.04529 -0.07232 3.12329 0.41165 1.40275 1.48884 -2.79099 -1.79988 -1.71380 -0.00185 3.11727 -3.14054 -0.02142 -0.02362 -3.12099 -1.91474 1.27107 3.13566 0.03828 1.01279 -1.31334 3.13423 0.80810 0.00923 -3.10976 3.13774 0.01875 -0.00164 3.13120 -3.12761 0.00524 -3.10262 0.03410 -0.01429 3.12242 0.01109 -3.12182 3.10850 -0.02441 -2.79584 0.34120 2.28369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000053 0.001075 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.003968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 47 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 48 1.4769 1.4707 3.4055 1.0172 1.5117 1.0987 1.0924 1.4383 1.3775 1.437 1.4135 1.412 1.4252 1.5442 1.5479 1.5588 1.4548 1.363 1.0827 1.084 1.4117 1.0847 1.383 2.8474 1.0815 1.0915 1.093 1.0991 1.378 1.0841 1.0835 1.3696 1.0846 1.0914 1.0922 1.0918 1.0916 1.0912 1.0922 1.0926 1.0914 1.0912 1.408 1.0836 1.4173 1.0841 1.0833 1.221 1.3721 1.0934 2.77 2.3114 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 21 1 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 47 48 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 48 47 112.7643 110.1487 107.5896 99.8405 108.2867 118.1761 110.5826 112.1389 107.8904 109.596 110.5141 106.0135 120.9879 119.8776 119.1066 119.0924 122.8519 118.0556 119.445 119.4308 121.1225 110.714 109.857 110.4263 109.4638 109.7016 106.5876 121.5501 120.9526 117.4018 121.4961 119.4173 119.0864 121.0748 107.4656 119.8844 86.5702 119.0331 109.3796 109.3375 113.5168 107.9087 108.5087 108.0354 120.3436 119.1228 120.5294 120.497 119.4529 120.0376 121.0142 118.5646 120.4153 111.0987 109.3416 111.1692 108.265 108.5347 108.345 111.2844 110.9707 108.9613 108.6883 108.4847 108.3739 108.151 111.27 111.2759 108.4888 108.6185 108.9577 119.4817 120.9082 119.5383 120.7781 119.6213 119.5525 119.6309 120.572 119.7952 124.4058 117.4977 118.0959 127.6363 65.4882 55.9193 88.245 109.8561 148.6006 76.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 A92 A93 6 20 6 20 22 20 22 21 22 11 8 11 -1 -1 -2 183.9792 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 177.0249 178.432 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 2 10 26 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 17 22 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 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 21 21 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 48 48 48 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 47 47 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 47 47 47 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 48 48 -166.0264 71.3204 -45.0573 -55.4539 -178.1071 65.5152 74.6331 -48.02 -164.3978 -175.152 66.885 -53.8152 67.9809 -49.982 -170.6823 -56.2163 -174.1793 65.1204 66.2885 -0.5009 -23.4911 -174.8977 118.3129 95.3227 -57.8854 -124.6748 -147.665 -107.2619 130.579 18.1705 78.7769 -99.2844 -157.099 24.8397 -40.621 141.3177 -176.4028 3.7427 1.6732 -178.1813 177.0931 -3.0722 -1.0047 178.83 -1.2679 179.2121 178.5936 -0.9264 -178.6665 -81.9828 0.3117 1.4775 98.1612 -179.5442 0.1738 -179.0866 179.6854 0.425 0.2583 179.3789 -179.2534 -0.1328 59.6481 -59.7885 -179.3682 -179.3327 61.2307 -58.3489 -62.0493 178.5141 58.9344 -179.7884 -58.6183 60.6322 58.9597 -179.8701 -60.6196 -57.6659 63.5042 -177.2453 -60.3562 58.7048 -179.5797 61.4123 -179.5267 -57.8112 179.9902 -60.9488 60.7667 167.2791 -12.4021 43.8003 -135.8809 -74.2543 106.0645 179.4988 2.5939 -4.1477 178.9474 23.5825 80.368 85.2968 -159.9175 -103.132 -98.2032 -0.1057 178.6065 -179.9409 -1.2287 -1.352 -178.8191 -109.7086 72.8243 179.6612 2.1941 58.0273 -75.2411 179.5757 46.3072 0.529 -178.1756 179.779 1.0743 -0.0949 179.4045 -179.1992 0.3001 -177.7691 1.9504 -0.8214 178.8982 0.6358 -178.8675 178.1046 -1.3987 -160.2126 19.5251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 1 Grimme-D3 -0.0571932151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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3.861562 4.347775 5.033747 4.982773 5.236362 5.051821 6.205223 4.878534 5.649142 5.526795 6.580561 6.376182 5.101339 5.427193 3.105816 4.760524 5.534328 0.000000 1.017154 2.030737 2.752903 3.724951 4.800131 5.513135 4.626409 3.248957 4.180064 2.033827 5.076013 4.432925 5.943574 5.316487 6.605851 6.342542 4.433053 5.425449 6.208316 4.422803 3.294275 3.735007 2.342785 2.908021 5.676934 3.987851 3.178435 3.871597 2.349126 2.934077 2.468910 6.081767 5.109589 6.814276 5.033684 6.356075 4.807954 7.020259 6.413041 7.471735 7.230103 5.935898 6.784056 5.389200 6.024572 7.224060 2.311358 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.8474,-2.6081,.3336;2.0343,-2.1614,-1.0617;1.2036,-.9297,-1.3412;1.6369,.3705,-.9047;.7793,1.5026,-1.1232;-3.763,-.1601,.3309;2.0166,.8669,2.6087;-.0064,-1.0504,-1.9883;2.8793,.5908,-.2675;2.8601,-3.5863,.7585;-.4553,1.3209,-1.7838;-.8375,.0684,-2.2129;1.194,2.7915,-.6784;-4.0273,-1.3912,-.5631;-4.103,1.1479,-.424;-4.6253,-.2514,1.6262;.7044,.9694,2.2547;3.2475,1.8528,.1619;2.3988,2.9677,-.0513;-2.3728,-.1322,.7585;.0653,-.1239,1.6392;-1.2355,-.1162,1.2028;1.7818,-2.9483,-1.7857;3.0959,-1.9481,-1.2064;2.5431,1.6893,3.0765;2.5564,-.0648,2.4845;-.3294,-2.0256,-2.3366;3.551,-.2391,-.095;2.6211,-3.9422,1.7622;3.8384,-3.1005,.7981;2.9384,-4.4551,.0897;-1.0915,2.181,-1.9592;-1.7723,-.0607,-2.7455;.5404,3.6378,-.8597;-3.424,-1.3536,-1.4718;-5.0805,-1.4091,-.852;-3.8003,-2.3188,-.0339;-3.916,2.0248,.1986;-3.5136,1.2358,-1.338;-5.1607,1.1357,-.6962;-5.6777,-.2738,1.3336;-4.4025,-1.1609,2.1868;-4.4617,.6124,2.2726;.1608,1.8962,2.395;4.2141,1.9985,.6306;2.7111,3.9522,.2753;.6505,-1.0366,1.4978;.9325,-3.0484,.3954; 0.3759872 0.2155394 0.1915446 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.75D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 -5.72218890e-02 2.03533900e-01 9.14171280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 -0.004657052 0.002757373 0.001940433 0.005567680 -0.001594882 -0.004877413 0.001417039 -0.000799759 0.001479499 0.003472110 -0.001925015 0.002636399 -0.001521076 0.002816832 -0.003951092 0.002651254 -0.000474466 0.002688828 0.000944470 -0.000121559 0.006266622 -0.001625603 -0.004782336 -0.003544262 0.003282545 -0.004252860 0.002466997 0.002230205 -0.002823962 0.007204927 -0.000846682 0.004624630 -0.003523169 -0.001805874 -0.003953857 -0.003613512 -0.001679412 0.002823658 -0.004246564 0.000777008 -0.003899504 -0.004604177 0.000695554 0.005152927 -0.002617727 -0.006252897 -0.000311041 0.001486577 -0.000347148 0.000469868 0.001815446 0.003311583 0.004388765 0.002848800 0.001664581 0.004669893 0.002284892 -0.001056080 0.000195372 -0.001587618 -0.005430923 -0.002186392 -0.002682659 0.002490819 -0.000958701 0.003430307 -0.000253962 -0.001275432 -0.000223995 0.000593027 0.000562405 0.000543298 0.000702434 0.000974871 0.000511143 0.000222195 -0.000318711 -0.000631447 -0.000081014 -0.001138314 -0.000108297 -0.000517437 -0.000500044 -0.000050369 -0.001442805 0.000023028 0.001586174 0.001663403 0.001230168 0.000282895 0.000446097 -0.002221837 -0.001256488 -0.000444761 0.000741511 -0.000285093 -0.000736181 -0.000558669 -0.001047694 -0.000660412 0.000469635 -0.000867706 0.001609189 0.000328974 -0.000001855 -0.001271225 0.000548191 -0.001167554 -0.000357739 -0.001397162 0.001076582 -0.000333597 0.000891053 0.001559209 0.001715536 -0.000355001 -0.000258714 -0.001240753 -0.000008063 -0.001402813 -0.000749597 0.000353526 -0.001632680 0.000122790 -0.001648574 0.000655764 0.000197710 0.001324065 0.001253738 -0.000334324 0.001234245 -0.000466985 0.000184954 0.000445195 0.001055799 0.000006895 0.001333824 0.000405725 0.000861442 -0.000336235 -0.000097796 -0.003183964 -0.000517633 -0.000732379 0.007204927 0.002285883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.597261839195 -870.597450051696 -0.000188212501 -870.597447310604 0.000002741092 -870.597452485170 -0.000005174566 -870.597452569153 -0.000000083982 -870.597452649625 -0.000000080472 -870.597452660661 -0.000000011036 -870.597452661844 -0.000000001183 -870.597452662013 -0.000000000169 -870.597452662129 -0.000000000116 -870.597452662049 0.000000000080 -870.597452661973 0.000000000076 -870.597452662 12 8.665047416617e+02 -5.586466583039e+03 2.055332107687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT424310.400S Tue Nov 5 18:21:17 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 45 46 47 48 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 H H H H -0.238520 -0.549092 0.350971 0.420032 0.302400 0.511665 -0.283056 -0.256552 -0.405160 -0.303398 -0.052926 -0.199270 -0.007797 -0.534786 -0.550962 -0.513417 -0.219712 -0.383496 -0.455511 0.082605 -0.201090 0.220472 0.160412 0.160486 0.191304 0.264008 0.138531 0.160077 0.156870 0.146311 0.139944 0.124035 0.145671 0.143418 0.138639 0.170292 0.164088 0.165400 0.141209 0.171355 0.172857 0.167465 0.166905 0.164352 0.165165 0.154012 0.182332 0.211460 1.00000 -14.42230 -10.37403 -10.34931 -10.34465 -10.33727 -10.33235 -10.31940 -10.31478 -10.31415 -10.31346 -10.31181 -10.30879 -10.30518 -10.30369 -10.30140 -10.30135 -10.29789 -10.29770 -10.29289 -10.28272 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2.57523 2.59245 2.59741 2.60440 2.60948 2.61644 2.63246 2.63528 2.64341 2.64746 2.65567 2.65828 2.66233 2.67525 2.67978 2.68417 2.68877 2.70539 2.71228 2.72214 2.72514 2.73683 2.74771 2.75687 2.76473 2.76766 2.78304 2.78755 2.78902 2.80415 2.80565 2.81848 2.82778 2.83787 2.84010 2.85342 2.86939 2.87990 2.89201 2.90188 2.91036 2.91711 2.92607 2.93150 2.94177 2.97248 2.98782 2.99414 3.01423 3.02236 3.05607 3.07990 3.08736 3.09578 3.09698 3.10926 3.13259 3.16619 3.17973 3.21931 3.25720 3.29622 3.30352 3.32944 3.37568 3.39746 3.40541 3.42444 3.46570 3.48788 3.49898 3.50496 3.52767 3.55188 3.59605 3.62050 3.65741 3.67546 3.68223 3.68622 3.70703 3.71352 3.71638 3.71899 3.72460 3.74884 3.77056 3.87479 3.92071 3.92753 3.95283 4.01135 4.09761 4.11639 4.15802 4.17154 4.18491 4.23981 4.26722 4.31318 4.65624 4.70601 4.71813 4.75448 23.39366 23.49638 23.67045 23.71494 23.74532 23.77656 23.82467 23.83300 23.84464 23.85444 23.85564 23.86291 23.88701 23.90477 23.91973 23.99634 24.00416 24.01566 24.06398 24.07356 24.99411 35.46418 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 45 46 47 48 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 H H H H -0.262657 -0.588708 0.507217 0.403559 0.167834 0.327992 -0.253496 -0.284414 -0.596266 -0.310761 -0.122705 0.004074 0.027588 -0.558989 -0.498771 -0.499982 -0.331223 -0.420578 -0.346691 0.296329 -0.108196 0.176745 0.162044 0.151635 0.192591 0.197342 0.135950 0.145905 0.153829 0.149332 0.140447 0.140463 0.143225 0.141371 0.136925 0.171007 0.166000 0.164893 0.136150 0.172338 0.175853 0.169597 0.168337 0.166555 0.161588 0.154679 0.245203 0.228842 1.00000 -1.50026050e-01 2.79146031e-02 1.04799108e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3813 0.0710 2.6637 2.6918 -83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044 18.9513 -2.6374 -16.3139 0.8441 9.0961 4.7044 -60.5269 -8.7566 26.3999 34.2232 -2.9621 32.6404 2.3138 0.0380 8.5673 14.1878 -4390.7164 -2134.4789 -1574.8784 24.3731 55.8716 -22.2384 1.1555 85.1531 44.5914 -1145.5898 -1065.4690 -628.1156 34.4892 43.4714 2.2530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.5974527 4.985E-9 9.847E-5 -0.9607698,-1.1790187,2.1397885,0.5222142,15.1164312,0.9363769 C01 [X(C21H26N1)] -0.6924046 0.2705673 0.7542822 0.000076956 -0.000519826 -0.000180495 -0.000023241 0.000029455 0.000193968 -0.000143382 -0.000026270 0.000057685 -0.000064582 -0.000013624 0.000057632 -0.000020347 0.000013054 0.000012704 -0.000265875 0.000108317 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0.000003824 -0.000008718 -0.000008747 -0.000001132 0.000002029 -0.000003495 0.000045866 -0.000012945 0.000010725 -0.000010147 0.000012954 -0.000001277 -0.000008672 0.000010415 0.000013779 -0.000012158 -0.000006242 0.000015814 -0.000023254 -0.000002758 0.000022958 -0.000021767 -0.000017505 0.000015118 -0.000001456 0.000000245 0.000001637 -0.000006124 -0.000003723 0.000005719 -0.000008743 0.000013287 0.000007393 0.000006812 0.000001021 -0.000005873 0.000018289 0.000004139 -0.000003562 0.000001323 0.000001961 0.000008107 0.000288451 0.000218176 -0.000208905 -0.000062300 0.000215737 -0.000007229 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.8118,-2.5496,1.6947;1.8141,-2.4384,.6157;1.5226,-1.2406,-.2592;1.88,.0878,.1609;1.5143,1.2044,-.6664;-3.2955,.2504,-1.8773;.3532,1.3204,3.1416;.8698,-1.4106,-1.4602;2.5832,.35,1.3587;1.2193,-3.4825,2.7562;.8376,.9738,-1.884;.5266,-.3103,-2.2753;1.85,2.525,-.2488;-3.2512,-1.1249,-2.5783;-2.9122,1.3803,-2.8634;-4.7262,.5132,-1.317;-.5017,1.4399,2.0869;2.8844,1.6446,1.7409;2.5198,2.745,.9254;-2.393,.268,-.7364;-.8896,.2885,1.3753;-1.7079,.2968,.2738;1.8582,-3.345,-.0035;2.7982,-2.3427,1.0804;.6796,2.1841,3.707;.686,.3465,3.4819;.6149,-2.4117,-1.7909;2.8796,-.4689,1.9999;.4067,-3.5882,3.4771;2.0855,-3.0746,3.2835;1.4871,-4.4811,2.3833;.5774,1.8189,-2.5112;.0336,-.4837,-3.2245;1.5762,3.3566,-.8889;-2.2538,-1.3349,-2.9686;-3.9536,-1.1273,-3.4147;-3.5312,-1.9265,-1.8921;-2.9369,2.3568,-2.3762;-1.9137,1.2191,-3.273;-3.6263,1.3874,-3.6899;-5.4268,.5055,-2.1553;-5.0235,-.2636,-.6104;-4.7856,1.484,-.8223;-.8473,2.4129,1.7579;3.4415,1.8177,2.6546;2.7798,3.7511,1.2313;-.5069,-.674,1.7253;-.0499,-2.8955,1.2794; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF290 gas EM64L-G16RevC.01 138 C1[X(C21H26N)] 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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.8118,-2.5496,1.6947;1.8141,-2.4384,.6157;1.5226,-1.2406,-.2592;1.88,.0878,.1609;1.5143,1.2044,-.6664;-3.2955,.2504,-1.8773;.3532,1.3204,3.1416;.8698,-1.4106,-1.4602;2.5832,.35,1.3587;1.2193,-3.4825,2.7562;.8376,.9738,-1.884;.5266,-.3103,-2.2753;1.85,2.525,-.2488;-3.2512,-1.1249,-2.5783;-2.9122,1.3803,-2.8634;-4.7262,.5132,-1.317;-.5017,1.4399,2.0869;2.8844,1.6446,1.7409;2.5198,2.745,.9254;-2.393,.268,-.7364;-.8896,.2885,1.3753;-1.7079,.2968,.2738;1.8582,-3.345,-.0035;2.7982,-2.3427,1.0804;.6796,2.1841,3.707;.686,.3465,3.4819;.6149,-2.4117,-1.7909;2.8796,-.4689,1.9999;.4067,-3.5882,3.4771;2.0855,-3.0746,3.2835;1.4871,-4.4812,2.3833;.5774,1.8189,-2.5112;.0336,-.4837,-3.2245;1.5762,3.3566,-.8889;-2.2538,-1.3349,-2.9686;-3.9536,-1.1273,-3.4147;-3.5312,-1.9265,-1.8921;-2.9369,2.3568,-2.3762;-1.9137,1.2191,-3.273;-3.6263,1.3874,-3.6899;-5.4268,.5055,-2.1553;-5.0235,-.2636,-.6104;-4.7856,1.484,-.8223;-.8473,2.4129,1.7579;3.4415,1.8177,2.6546;2.7798,3.7511,1.2313;-.5069,-.674,1.7253;-.0499,-2.8955,1.2794; Optimization terbinafine CONF290 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 47 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 48 1.4769 1.4707 3.4055 1.0172 1.5117 1.0987 1.0924 1.4383 1.3775 1.437 1.4135 1.412 1.4252 1.5442 1.5479 1.5588 1.4548 1.363 1.0827 1.084 1.4117 1.0847 1.383 2.8474 1.0815 1.0915 1.093 1.0991 1.378 1.0841 1.0835 1.3696 1.0846 1.0914 1.0922 1.0918 1.0916 1.0912 1.0922 1.0926 1.0914 1.0912 1.408 1.0836 1.4173 1.0841 1.0833 1.221 1.3721 1.0934 2.77 2.3114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 21 1 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 47 48 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 48 47 112.7643 110.1487 107.5896 99.8405 108.2867 118.1761 110.5826 112.1389 107.8904 109.596 110.5141 106.0135 120.9879 119.8776 119.1066 119.0924 122.8519 118.0556 119.445 119.4308 121.1225 110.714 109.857 110.4263 109.4638 109.7016 106.5876 121.5501 120.9526 117.4018 121.4961 119.4173 119.0864 121.0748 107.4656 119.8844 86.5702 119.0331 109.3796 109.3375 113.5168 107.9087 108.5087 108.0354 120.3436 119.1228 120.5294 120.497 119.4529 120.0376 121.0142 118.5646 120.4153 111.0987 109.3416 111.1692 108.265 108.5347 108.345 111.2844 110.9707 108.9613 108.6883 108.4847 108.3739 108.151 111.27 111.2759 108.4888 108.6185 108.9577 119.4817 120.9082 119.5383 120.7781 119.6213 119.5525 119.6309 120.572 119.7952 124.4058 117.4977 118.0959 127.6363 65.4882 55.9193 88.245 109.8561 148.6006 76.2259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 A93 A94 6 20 6 20 20 22 20 22 22 21 22 21 11 8 11 8 -1 -1 -2 -2 183.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0249 178.432 180.2953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 2 10 26 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 17 22 21 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 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 21 21 47 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 48 48 48 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 47 47 48 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 47 47 47 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 48 48 1 -166.0264 71.3204 -45.0573 -55.4539 -178.1071 65.5152 74.6331 -48.02 -164.3978 -175.152 66.885 -53.8152 67.9809 -49.982 -170.6823 -56.2163 -174.1793 65.1204 66.2885 -0.5009 -23.4911 -174.8977 118.3129 95.3227 -57.8854 -124.6748 -147.665 -107.2619 130.579 18.1705 78.7769 -99.2844 -157.099 24.8397 -40.621 141.3177 -176.4028 3.7427 1.6732 -178.1813 177.0931 -3.0722 -1.0047 178.83 -1.2679 179.2121 178.5936 -0.9264 -178.6665 -81.9828 0.3117 1.4775 98.1612 -179.5442 0.1738 -179.0866 179.6854 0.425 0.2583 179.3789 -179.2534 -0.1328 59.6481 -59.7885 -179.3682 -179.3327 61.2307 -58.3489 -62.0493 178.5141 58.9344 -179.7884 -58.6183 60.6322 58.9597 -179.8701 -60.6196 -57.6659 63.5042 -177.2453 -60.3562 58.7048 -179.5797 61.4123 -179.5267 -57.8112 179.9902 -60.9488 60.7667 167.2791 -12.4021 43.8003 -135.8809 -74.2543 106.0645 179.4988 2.5939 -4.1477 178.9474 23.5825 80.368 85.2968 -159.9175 -103.132 -98.2032 -0.1057 178.6065 -179.9409 -1.2287 -1.352 -178.8191 -109.7086 72.8243 179.6612 2.1941 58.0273 -75.2411 179.5757 46.3072 0.529 -178.1756 179.779 1.0743 -0.0949 179.4045 -179.1992 0.3001 -177.7691 1.9504 -0.8214 178.8982 0.6358 -178.8675 178.1046 -1.3987 -160.2126 19.5251 130.8693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00092 0.00133 0.00180 0.00215 0.00274 0.00296 0.00347 0.00364 0.00408 0.00577 0.00884 0.01050 0.01294 0.01492 0.01503 0.01629 0.01726 0.01769 0.01803 0.01849 0.02018 0.02094 0.02117 0.02188 0.02336 0.02380 0.02446 0.02529 0.02579 0.02610 0.02742 0.02858 0.03077 0.03398 0.03993 0.04058 0.04305 0.04392 0.04491 0.04517 0.04571 0.04631 0.04731 0.04751 0.04792 0.04890 0.05084 0.05198 0.05526 0.06314 0.06615 0.07225 0.08218 0.09301 0.09974 0.10326 0.10734 0.11080 0.11418 0.11495 0.11767 0.11819 0.11993 0.12041 0.12118 0.12219 0.12359 0.12527 0.12561 0.12597 0.12829 0.13057 0.14261 0.14480 0.14786 0.15029 0.15623 0.15880 0.16651 0.17304 0.17367 0.17431 0.17469 0.18027 0.18817 0.19133 0.19821 0.20410 0.25686 0.26211 0.26229 0.26962 0.27264 0.27794 0.27845 0.30408 0.31273 0.31379 0.31774 0.32452 0.32933 0.33424 0.33509 0.33524 0.33557 0.33564 0.33651 0.33725 0.33793 0.33849 0.34138 0.34420 0.34459 0.34565 0.35115 0.35374 0.35535 0.35596 0.35665 0.35709 0.35766 0.35866 0.35951 0.36387 0.36874 0.38435 0.39704 0.40930 0.41965 0.44398 0.46307 0.47540 0.49294 0.49974 0.50916 0.52751 0.97624 Angle between NR and scaled steps= 3.86 degrees. Angle between quadratic step and forces= 74.28 degrees. 1 2 3 4 0.04123926 0.00213959 0.00001175 0.00000002 0.00089357 0.00026697 0.00026697 0.00026697 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.79100 2.77929 6.43539 1.92214 2.85673 2.07628 2.06439 2.71799 2.60301 2.71553 2.67117 2.66822 2.69320 2.91821 2.92516 2.94574 2.74911 2.57563 2.04603 2.04838 2.66772 2.04984 2.61355 5.38072 2.04378 2.06259 2.06556 2.07705 2.60404 2.04873 2.04761 2.58816 2.04955 2.06240 2.06402 2.06317 2.06284 2.06204 2.06402 2.06464 2.06235 2.06210 2.66077 2.04771 2.67830 2.04863 2.04713 2.30738 2.59296 2.06625 5.23462 4.36783 1.96811 1.92246 1.87779 1.74255 1.88996 2.06256 1.93003 1.95719 1.88304 1.91281 1.92884 1.85028 2.11164 2.09226 2.07880 2.07855 2.14417 2.06046 2.08471 2.08446 2.11399 1.93232 1.91737 1.92730 1.91050 1.91465 1.86030 2.12145 2.11102 2.04905 2.12051 2.08422 2.07845 2.11315 1.87563 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-1.00870 1.10607 -3.09534 -1.05324 1.02476 -3.13404 1.07219 -3.13300 -1.00862 3.14131 -1.06388 1.06050 2.91826 -0.21699 0.76397 -2.37129 -1.29586 1.85207 3.12871 0.03860 -0.07333 3.11974 0.37858 1.38231 1.45823 -2.82101 -1.81728 -1.74136 -0.00183 3.11690 -3.14100 -0.02227 -0.02566 -3.12135 -1.91113 1.27637 3.13443 0.03875 1.00924 -1.28404 3.12348 0.83021 0.01066 -3.10794 3.13875 0.02016 -0.00116 3.13120 -3.12687 0.00548 -3.11279 0.02224 -0.02195 3.11308 0.01153 -3.12090 3.10726 -0.02518 -2.87226 0.26319 2.38812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000053 0.205971 0.042436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.735887e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 79 79 1794.0900282129 48 48 48 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 -0.0577471849 0.000000 1.476932 0.000000 2.456919 1.511715 0.000000 3.232557 2.567663 1.438299 0.000000 4.490048 3.873444 2.478612 1.436995 0.000000 6.121157 6.289105 5.296704 5.564775 5.050790 0.000000 4.156969 4.758463 4.414848 3.568593 3.982750 6.296576 0.000000 3.354678 2.501454 1.377454 2.427658 2.807750 4.503663 5.375989 0.000000 3.414498 2.986480 2.504497 1.413524 2.444113 6.711291 3.015517 3.739211 0.000000 1.470737 2.454671 3.769666 4.463022 5.810971 7.469046 4.895520 4.710858 4.301296 0.000000 5.022181 4.341155 2.830691 2.460373 1.411963 4.195924 5.060744 2.422033 3.735206 6.444804 0.000000 4.566894 3.813711 2.433535 2.815202 2.420408 3.883441 5.659655 1.411698 4.227527 5.988152 1.377998 0.000000 5.532306 5.038261 3.779760 2.471583 1.425179 5.856782 3.896927 4.232851 2.802187 6.746632 2.470823 3.727879 0.000000 6.065986 6.130611 5.308530 5.941628 5.638284 1.544249 7.189438 4.279556 7.191386 7.348509 4.648040 3.876410 6.691020 0.000000 7.077300 7.001760 5.772171 5.812259 4.944852 1.547930 6.835674 4.905286 7.006267 8.502672 3.896810 3.876731 5.552023 2.543967 0.000000 7.008574 7.431233 6.575863 6.782883 6.312286 1.558820 6.806677 5.919234 7.785525 8.240467 5.611546 5.402622 6.959514 2.539676 2.536543 0.000000 4.218466 4.750705 4.097153 3.348180 3.420557 4.993446 1.362963 4.752700 3.351904 5.257400 4.216466 4.811346 3.487559 5.991784 5.506274 5.503748 0.000000 4.678608 4.368399 3.765518 2.434942 2.804668 7.295639 2.910999 4.862077 1.383030 5.485466 4.216565 5.050841 2.409138 7.998181 7.407436 8.279629 3.409894 0.000000 5.616194 5.240373 4.275756 2.838034 2.432774 6.920693 3.411028 5.067761 2.434662 6.619970 3.722850 4.853066 1.369598 7.781764 6.761974 7.906592 3.490240 1.417293 0.000000 4.911201 5.181983 4.223187 4.369943 4.018528 1.454768 4.867037 3.740015 5.399954 6.270035 3.500238 3.350592 4.830591 2.463563 2.455760 2.416826 3.594608 5.990253 5.747412 0.000000 3.324421 3.914528 3.290627 3.030823 3.284196 4.045841 2.393557 3.744669 3.473459 4.535979 3.751755 3.961168 3.891616 4.817221 4.821745 4.692356 1.408017 4.026884 4.226186 2.592273 0.000000 4.058224 4.472420 3.617075 3.595746 3.477085 2.673954 3.676919 3.544925 4.426462 5.386378 3.404991 3.443741 4.230419 3.540855 3.530835 3.418768 2.459395 5.005787 4.928649 1.221015 1.372138 0.000000 2.147459 1.098721 2.146297 3.436759 4.610223 6.557303 5.824268 2.615428 4.004288 2.835991 4.819752 4.017875 5.875088 6.137119 7.298189 7.743713 5.730121 5.384440 6.195807 5.627040 4.759622 5.104510 0.000000 2.089500 1.092426 2.153168 2.756009 4.157053 7.252885 4.862582 3.322858 2.715588 2.569080 4.861133 4.533312 5.134201 7.173798 7.875394 8.397589 5.119645 4.042598 5.097635 6.088077 4.539843 5.284085 1.750087 0.000000 5.145349 5.675466 5.307466 4.290704 4.558840 7.122143 1.082710 6.297426 3.535821 5.771090 5.722653 6.483297 4.139330 8.118222 7.531106 7.566730 2.138744 3.002903 3.382015 5.732047 3.390066 4.587883 6.762210 5.646188 0.000000 3.405463 4.152529 4.148977 3.538563 4.316265 6.676970 1.083956 5.248331 2.847355 3.933476 5.404539 5.796698 4.474200 7.375102 7.367378 7.235240 2.133626 3.090149 3.956142 5.223061 2.631278 4.003057 5.210470 4.178577 1.851345 0.000000 3.493884 2.688977 2.131143 3.414337 3.892244 4.731323 6.190838 1.084726 4.628373 4.710376 3.394155 2.158320 5.317401 4.149987 5.288642 6.107949 5.578454 5.837672 6.131773 4.164170 4.424893 4.122412 2.368871 3.607700 7.166074 5.951055 0.000000 2.949281 2.632537 2.745993 2.165905 3.431239 7.326822 3.299666 4.110744 1.081520 3.522755 4.619143 4.882570 3.883364 7.679661 7.785680 8.355550 3.883931 2.129389 3.407830 5.985925 3.895012 4.960922 3.650839 2.088842 3.846119 2.770040 4.824300 0.000000 2.102313 3.389759 4.551520 5.165331 6.431486 7.557129 4.920322 5.415993 4.973384 1.091473 7.052599 6.621843 7.303176 7.491079 8.712222 8.133341 5.295306 6.044487 7.147411 6.361014 4.596435 5.461241 3.778977 3.607612 5.783326 3.944613 5.401782 4.245839 0.000000 2.102967 2.756021 4.028813 4.449014 5.851317 8.163644 4.726233 5.171977 3.959895 1.093049 6.682113 6.400939 6.624828 8.163537 9.088907 8.968669 5.339234 5.028834 6.294205 6.884083 4.878926 5.900375 3.305942 2.428477 5.459879 3.701667 5.324652 3.011267 1.766293 0.000000 2.158980 2.721050 4.181557 5.095936 6.451862 7.963256 5.959736 4.957980 5.058803 1.099127 6.956197 6.326216 7.493034 7.637671 9.013230 8.788689 6.253221 6.315868 7.443705 6.880605 5.423560 6.122605 2.669364 2.826575 6.843229 5.015470 4.739974 4.264249 1.777938 1.773909 0.000000 6.068702 5.425176 3.914819 3.440096 2.158472 4.226298 5.679203 3.408862 4.599778 7.500854 1.084141 2.142903 2.690123 4.829918 3.534617 5.591015 4.738210 4.840827 4.054775 3.791901 4.427111 3.911029 5.881779 5.928804 6.229787 6.172308 4.291726 5.557476 8.070111 7.733106 8.029668 0.000000 5.391813 4.662412 3.403374 3.898309 3.403809 3.665585 6.624462 2.161304 5.310523 6.794589 2.137235 1.083546 4.605042 3.408499 3.504598 5.223770 5.674246 6.108365 5.816131 3.555786 4.754605 3.984957 4.678739 5.443360 7.455179 6.788953 2.471889 5.949337 7.395128 7.299121 7.038422 2.471176 0.000000 6.491754 5.991916 4.640424 3.446701 2.164625 5.861712 4.678340 4.853034 3.886587 7.758040 2.685814 4.058378 1.084574 6.800123 5.286849 6.927444 4.104471 3.399720 2.134512 5.031664 4.540934 4.636824 6.765716 6.152509 4.827090 5.381167 5.917078 4.967810 8.286158 7.683065 8.493885 2.448318 4.752170 0.000000 5.711381 5.532922 4.648783 5.376481 5.093785 2.188417 7.154118 3.469643 6.705371 7.031923 4.007904 3.043197 6.255979 1.091373 2.795807 3.500846 6.027199 7.580129 7.388924 2.751596 4.833829 3.670670 5.453532 6.552270 8.096416 7.285481 3.282693 7.196422 7.328225 7.806780 7.248220 4.262808 2.453988 6.403511 0.000000 7.130066 7.157495 6.321290 6.949287 6.548869 2.166778 8.217357 5.212096 8.227917 8.389624 5.450971 4.694418 7.552741 1.092231 2.770636 2.772875 6.983809 9.001236 8.702660 3.399373 5.859761 4.547183 7.094449 8.201760 9.118724 8.441623 5.015711 8.743266 8.518528 9.226570 8.629414 5.479625 4.043218 7.554111 1.769536 0.000000 5.666976 5.926506 5.355140 6.128069 6.063113 2.189609 7.139196 4.452173 7.289483 6.826036 5.243851 4.384558 7.174463 1.091782 3.501595 2.776797 6.028442 8.192133 8.147100 2.728870 4.749707 3.599779 5.884258 7.004950 8.122633 7.199321 4.175616 7.640067 6.862672 7.723517 7.070279 5.593918 4.069928 7.416429 1.772177 1.770760 0.000000 7.395765 7.383616 6.108170 5.898151 4.905586 2.194181 6.507285 5.433581 6.960532 8.815460 4.049893 4.372581 5.241051 3.501621 1.091607 2.778907 5.166176 7.165568 6.389617 2.710638 4.747894 3.574474 7.818748 8.180705 7.079136 7.175196 5.974664 7.808155 8.987960 9.314375 9.433041 3.557790 4.196649 4.855968 3.800789 3.775069 4.351286 0.000000 6.805073 6.511208 5.190462 5.240592 4.306467 2.189926 6.804099 4.236707 6.513876 8.262633 3.091754 3.047854 5.001650 2.786628 1.091183 3.497780 5.547092 6.952840 6.293721 2.751061 4.849841 3.670558 6.763673 7.337533 7.508434 7.290255 4.666163 7.323183 8.605681 8.798724 8.720773 2.673120 2.587223 4.736323 2.594427 3.112352 3.797060 1.773588 0.000000 8.011860 7.922932 6.722097 6.843741 5.966594 2.165127 7.906284 5.745919 8.069859 9.420565 4.833022 4.704200 6.566918 2.772673 1.092232 2.757672 6.567792 8.482229 7.805000 3.390692 5.861096 4.536602 8.127991 8.828479 8.595860 8.432842 6.002252 8.840050 9.611813 10.057969 9.872710 4.387028 4.136685 6.228110 3.132857 2.550835 3.771335 1.772176 1.770598 0.000000 7.942022 8.293117 7.411993 7.676513 7.133298 2.164423 7.882238 6.618313 8.748343 9.175909 6.287697 6.010188 7.788759 2.751397 2.754975 1.092563 6.567004 9.249546 8.812198 3.357607 5.753100 4.446885 8.516289 9.286085 8.629770 8.316810 6.718969 9.338739 9.083600 9.941490 9.657520 6.156451 5.651270 7.666514 3.757118 2.534253 3.094635 3.110553 3.755011 2.524772 0.000000 6.677563 7.279188 6.627915 6.955374 6.700821 2.203462 6.745008 6.063795 7.881425 7.788969 6.124194 5.794632 7.426432 2.784964 3.498037 1.091351 5.533851 8.467869 8.265099 2.686659 4.619172 3.476973 7.564483 8.268012 7.560193 7.051031 6.148161 8.325589 7.566218 8.579227 8.314957 6.270596 5.697024 7.532619 3.792133 3.123372 2.575843 3.786588 4.354170 3.763170 1.772283 0.000000 7.344078 7.810844 6.894427 6.880864 6.307997 2.203436 6.492003 6.385094 7.768039 8.574975 5.745194 5.792214 6.741155 3.499182 2.772468 1.091217 5.178451 8.088522 7.616640 2.685223 4.630002 3.476108 8.254042 8.704987 7.132526 7.053914 6.729036 8.398462 8.436330 9.211467 9.230695 5.632587 5.732927 6.632032 4.354605 3.772545 3.788027 2.567837 3.784668 3.094555 1.773617 1.776394 0.000000 5.232839 5.650035 4.799214 3.923599 3.593720 4.887252 2.132870 5.284294 4.022834 6.326340 4.263004 5.056699 3.363713 6.090791 5.165977 5.301932 1.083602 3.809938 3.484320 3.634794 2.158956 2.724194 6.601149 6.030244 2.486456 3.097206 6.165151 4.717315 6.367181 6.406372 7.305355 4.539640 5.830144 3.710747 6.193913 6.995646 6.273448 4.632586 5.279462 6.201058 6.318561 5.496691 4.799048 0.000000 5.187529 4.992032 4.639565 3.413152 3.888405 8.269370 3.165806 5.828136 2.137789 5.748084 5.300178 6.109794 3.385722 8.990818 8.426750 9.175391 4.001812 1.084086 2.167856 6.924066 4.768023 5.873489 6.018796 4.494587 2.978236 3.231388 6.755800 2.444003 6.253850 5.115586 6.600679 5.906753 7.174584 4.290007 8.602140 10.009905 9.127452 8.141530 8.010842 9.507455 10.173740 9.308556 8.937886 4.421767 0.000000 6.617198 6.294619 5.359014 3.921159 3.418881 7.669947 3.930209 6.126618 3.409182 7.555510 4.603323 5.819661 2.135085 8.640667 7.401792 8.562637 4.103946 2.169811 1.083296 6.539277 5.047299 5.743595 7.261464 6.095738 3.604960 4.587050 7.197317 4.290680 8.033778 7.161354 8.412429 4.752948 6.732721 2.469672 8.297241 9.524886 9.045412 6.902115 6.980601 8.416813 9.452622 8.966710 8.160416 3.901800 2.490385 0.000000 2.292914 3.119489 2.894402 2.953784 3.651514 4.648571 2.592956 3.547506 3.275972 3.453964 4.189242 4.147852 4.436827 5.123986 5.573301 5.335496 2.144694 4.108184 4.635761 3.241116 1.093411 2.119304 3.964354 3.758144 3.674785 2.355874 4.079372 3.403802 3.520778 3.861562 4.347775 5.033747 4.982773 5.236362 5.051821 6.205223 4.878534 5.649142 5.526795 6.580561 6.376182 5.101339 5.427193 3.105816 4.760524 5.534328 0.000000 1.017154 2.030737 2.752903 3.724951 4.800131 5.513135 4.626409 3.248957 4.180064 2.033827 5.076013 4.432925 5.943574 5.316487 6.605851 6.342542 4.433053 5.425449 6.208316 4.422803 3.294275 3.735007 2.342785 2.908021 5.676934 3.987851 3.178435 3.871597 2.349126 2.934077 2.468910 6.081767 5.109589 6.814276 5.033684 6.356075 4.807954 7.020259 6.413041 7.471735 7.230103 5.935898 6.784056 5.389200 6.024572 7.224060 2.311358 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.8474,-2.6081,.3336;2.0343,-2.1614,-1.0617;1.2036,-.9297,-1.3412;1.6369,.3705,-.9047;.7793,1.5026,-1.1232;-3.763,-.1601,.3309;2.0166,.8669,2.6087;-.0064,-1.0504,-1.9883;2.8793,.5908,-.2675;2.8601,-3.5863,.7585;-.4553,1.3209,-1.7838;-.8375,.0684,-2.2129;1.194,2.7915,-.6784;-4.0273,-1.3912,-.5631;-4.103,1.1479,-.424;-4.6253,-.2514,1.6262;.7044,.9694,2.2547;3.2475,1.8528,.1619;2.3988,2.9677,-.0513;-2.3728,-.1322,.7585;.0653,-.1239,1.6392;-1.2355,-.1162,1.2028;1.7818,-2.9483,-1.7857;3.0959,-1.9481,-1.2064;2.5431,1.6893,3.0765;2.5564,-.0648,2.4845;-.3294,-2.0256,-2.3366;3.551,-.2391,-.095;2.6211,-3.9422,1.7622;3.8384,-3.1005,.7981;2.9384,-4.4551,.0897;-1.0915,2.181,-1.9592;-1.7723,-.0607,-2.7455;.5404,3.6378,-.8597;-3.424,-1.3536,-1.4718;-5.0805,-1.4091,-.852;-3.8003,-2.3188,-.0339;-3.916,2.0248,.1986;-3.5136,1.2358,-1.338;-5.1607,1.1357,-.6962;-5.6777,-.2738,1.3336;-4.4025,-1.1609,2.1868;-4.4617,.6124,2.2726;.1608,1.8962,2.395;4.2141,1.9985,.6306;2.7111,3.9522,.2753;.6505,-1.0366,1.4978;.9325,-3.0484,.3954; 0.3759872 0.2155394 0.1915446 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= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.75D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597452662012 -870.597452662 1 8.665047418539e+02 -5.586466584131e+03 2.055332108587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14830 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.97% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 7.12D+02 1.56D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 2.12D+02 1.88D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 2.99D+00 2.63D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 8.29D-03 5.85D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.47D-05 2.13D-04. 120 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.82D-08 8.73D-06. 30 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 2.14D-11 3.23D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 2.48D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 873 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.438 21.763 250.846 22.934 8.282 239.277 621.302 61.287 413.353 91.837 26.328 438.665 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111367.200S Wed Nov 6 05:30:30 2024 -14.42230 -10.37403 -10.34931 -10.34465 -10.33727 -10.33235 -10.31940 -10.31478 -10.31415 -10.31346 -10.31181 -10.30879 -10.30518 -10.30369 -10.30140 -10.30135 -10.29789 -10.29770 -10.29289 -10.28272 -10.28166 -10.27902 -1.02632 -1.00254 -0.98179 -0.96364 -0.95155 -0.91012 -0.90541 -0.87030 -0.85922 -0.84008 -0.81009 -0.80872 -0.80822 -0.75770 -0.74806 -0.74281 -0.73995 -0.71896 -0.70244 -0.66903 -0.64557 -0.63592 -0.62286 -0.60740 -0.60263 -0.60028 -0.57626 -0.57004 -0.56619 -0.56509 -0.56313 -0.56275 -0.54760 -0.54421 -0.53338 -0.52820 -0.52663 -0.51465 -0.51392 -0.51049 -0.49968 -0.48987 -0.48803 -0.48758 -0.48507 -0.47969 -0.46835 -0.46739 -0.46382 -0.45953 -0.45136 -0.41765 -0.41218 -0.40183 -0.37850 -0.35412 -0.34790 -0.26689 -0.17549 -0.14942 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0.25437 0.25904 0.26559 0.27520 0.28065 0.28864 0.29047 0.30246 0.30730 0.32776 0.34316 0.34456 0.35647 0.36218 0.37150 0.37393 0.37847 0.38573 0.39040 0.39620 0.40308 0.40968 0.41901 0.42277 0.42773 0.42950 0.43381 0.43946 0.44223 0.44573 0.45978 0.46556 0.46664 0.46901 0.47066 0.47635 0.48575 0.49709 0.50165 0.50306 0.50913 0.51011 0.51396 0.52163 0.52720 0.53388 0.53539 0.54398 0.54612 0.55137 0.55680 0.56286 0.56483 0.56748 0.57452 0.57771 0.58248 0.58574 0.58902 0.59186 0.59390 0.59566 0.59741 0.60263 0.60569 0.60834 0.61068 0.61535 0.61979 0.62541 0.62869 0.63064 0.63379 0.63824 0.64233 0.64599 0.65099 0.65374 0.66422 0.66559 0.66837 0.67366 0.67997 0.68177 0.68657 0.68948 0.69927 0.70561 0.71353 0.71982 0.72806 0.73539 0.73807 0.74355 0.75060 0.75314 0.76278 0.77310 0.77951 0.78748 0.79177 0.79541 0.80552 0.81685 0.82973 0.83580 0.84022 0.84692 0.86500 0.87460 0.87951 0.88929 0.89812 0.90722 0.91348 0.92084 0.92739 0.93031 0.93567 0.94598 0.95119 0.95644 0.96738 0.97609 0.98273 0.99215 0.99829 1.00493 1.02014 1.02864 1.03207 1.03496 1.04494 1.05662 1.06509 1.07379 1.08710 1.10378 1.11921 1.12238 1.13556 1.14453 1.14874 1.16752 1.18129 1.20109 1.22963 1.23927 1.24813 1.26476 1.28162 1.29587 1.31378 1.32391 1.33096 1.34008 1.34360 1.34744 1.35085 1.35507 1.36838 1.36900 1.37718 1.38247 1.38641 1.39360 1.40041 1.40655 1.41338 1.41880 1.43134 1.43947 1.44737 1.45285 1.45781 1.46383 1.47435 1.47943 1.48170 1.48380 1.49208 1.49657 1.50350 1.50852 1.50981 1.51339 1.52068 1.52702 1.53637 1.54049 1.54838 1.55435 1.55935 1.56282 1.57205 1.58296 1.59178 1.59292 1.60086 1.61815 1.62340 1.63274 1.63616 1.64188 1.64592 1.65288 1.65654 1.66141 1.67003 1.67573 1.68360 1.68677 1.69251 1.70502 1.70888 1.72256 1.72573 1.74017 1.74708 1.74856 1.76283 1.77102 1.78961 1.79400 1.80244 1.80819 1.81228 1.82240 1.82572 1.83953 1.84343 1.85499 1.85839 1.85948 1.87399 1.87945 1.88423 1.89193 1.89593 1.90824 1.91810 1.92189 1.94469 1.95165 1.98209 1.98705 1.99509 1.99799 2.00844 2.01075 2.02043 2.02977 2.04148 2.05562 2.06041 2.07150 2.07987 2.09092 2.09131 2.09568 2.10973 2.12244 2.12772 2.13313 2.15825 2.18236 2.18816 2.20820 2.22790 2.25868 2.26621 2.27962 2.28306 2.31130 2.31669 2.32476 2.32878 2.33642 2.34298 2.35466 2.37057 2.37688 2.38201 2.39696 2.40606 2.40929 2.41804 2.42301 2.42535 2.43730 2.43982 2.44126 2.44609 2.45340 2.47883 2.48403 2.49197 2.50543 2.51175 2.51833 2.52089 2.52820 2.54147 2.54552 2.57388 2.57523 2.59245 2.59741 2.60440 2.60948 2.61644 2.63246 2.63528 2.64341 2.64746 2.65567 2.65828 2.66233 2.67525 2.67978 2.68417 2.68877 2.70539 2.71228 2.72214 2.72514 2.73683 2.74771 2.75687 2.76473 2.76766 2.78304 2.78755 2.78902 2.80415 2.80565 2.81848 2.82778 2.83787 2.84010 2.85342 2.86939 2.87990 2.89201 2.90188 2.91036 2.91711 2.92607 2.93150 2.94177 2.97248 2.98782 2.99414 3.01423 3.02236 3.05607 3.07990 3.08736 3.09578 3.09698 3.10926 3.13259 3.16619 3.17973 3.21931 3.25720 3.29622 3.30352 3.32944 3.37568 3.39746 3.40541 3.42444 3.46570 3.48788 3.49898 3.50496 3.52767 3.55188 3.59605 3.62050 3.65741 3.67546 3.68223 3.68622 3.70703 3.71352 3.71638 3.71899 3.72460 3.74884 3.77056 3.87479 3.92071 3.92753 3.95283 4.01135 4.09761 4.11639 4.15802 4.17154 4.18491 4.23981 4.26722 4.31318 4.65624 4.70601 4.71813 4.75448 23.39366 23.49638 23.67045 23.71494 23.74532 23.77656 23.82467 23.83300 23.84464 23.85444 23.85564 23.86291 23.88701 23.90477 23.91973 23.99634 24.00416 24.01566 24.06398 24.07356 24.99411 35.46418 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 45 46 47 48 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 H H H H -0.262657 -0.588708 0.507217 0.403559 0.167834 0.327992 -0.253496 -0.284414 -0.596266 -0.310761 -0.122705 0.004074 0.027588 -0.558989 -0.498771 -0.499982 -0.331223 -0.420578 -0.346691 0.296329 -0.108196 0.176745 0.162044 0.151635 0.192591 0.197342 0.135949 0.145905 0.153829 0.149332 0.140447 0.140463 0.143225 0.141371 0.136926 0.171007 0.166000 0.164893 0.136150 0.172338 0.175853 0.169597 0.168337 0.166555 0.161588 0.154679 0.245203 0.228842 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 -0.033815 -0.275029 0.507217 0.403559 0.167834 0.327992 0.136437 -0.148464 -0.450361 0.132847 0.017758 0.147299 0.168959 -0.085056 -0.025390 0.013805 -0.164668 -0.258990 -0.192012 0.296329 0.137006 0.176745 1.00000 -1.50026049e-01 2.79142829e-02 1.04799091e+00 3.50438181e+02 2.17632188e+01 2.50846392e+02 2.29344112e+01 8.28229013e+00 2.39277229e+02 -5.3732 -4.3857 -0.0007 -0.0005 0.0007 2.9550 18.5199 38.6646 44.7899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4889 38.6532 44.7874 61.0876 64.1030 73.1383 79.9209 95.9119 109.5157 130.9017 146.0402 177.5672 178.8592 184.8426 206.4567 217.9983 241.4656 245.1659 278.9262 285.5521 295.3897 308.7817 325.2764 333.3481 343.2153 360.8155 392.3701 414.1029 431.4991 448.6383 472.6175 506.3763 514.0902 520.8046 561.5098 569.2728 604.1450 605.7019 653.4447 664.1176 695.6072 726.3939 758.4317 787.6009 803.4371 822.8490 837.5076 849.1937 880.4827 889.9910 929.4788 934.4722 939.9899 950.1389 956.3471 977.4770 983.0701 983.4467 989.0932 1003.3107 1009.3568 1017.7399 1028.0061 1037.3102 1040.1313 1054.5238 1063.9895 1092.5324 1109.2774 1150.6792 1171.1392 1173.4632 1178.5826 1196.7796 1201.0186 1202.9152 1213.9778 1248.3266 1260.8964 1264.3029 1288.5029 1293.7582 1296.5973 1335.0640 1383.3450 1388.2371 1393.0412 1401.5221 1402.9330 1406.9714 1430.0938 1438.4915 1461.6804 1469.7851 1477.4343 1477.5849 1488.0060 1488.6894 1495.2091 1498.7451 1500.4644 1503.1086 1513.7282 1517.7722 1525.0111 1529.1060 1542.0902 1594.6321 1604.0092 1630.5022 1653.2406 2237.9331 2982.3818 2989.6067 3036.2746 3038.2610 3041.9662 3055.3081 3064.6874 3071.5074 3106.7530 3110.7714 3111.7590 3115.9237 3116.4987 3120.4730 3122.2926 3152.7335 3165.2602 3169.2596 3174.2888 3177.4728 3188.2226 3191.3900 3194.6829 3206.8656 3254.1701 3486.7992 4.0061 3.2770 2.9808 5.2065 3.6500 3.8148 4.4697 3.6842 4.2680 3.0985 2.5673 3.5157 3.6737 3.2869 3.8294 1.0252 1.6236 1.6943 1.0609 1.0608 3.1430 3.0813 3.6350 2.5153 3.0136 2.4420 2.9231 3.0044 3.1419 3.1008 3.3495 5.2087 3.7041 5.4554 3.8226 5.0976 5.7597 4.2262 1.9402 1.7589 4.0124 4.1459 1.3873 2.5107 5.0507 1.4190 2.3711 1.4518 2.0817 2.4746 2.0571 1.4166 1.8540 1.6112 1.9665 1.5261 1.3777 1.1976 1.5130 1.3324 1.3272 1.1609 1.4149 1.3777 2.4460 1.3762 2.3719 3.0966 2.8428 1.3526 1.5698 2.1281 1.4334 2.2079 1.2525 1.2207 2.4911 2.1753 1.9271 1.7315 1.4116 1.7930 1.6892 1.7251 1.4896 1.6692 5.9735 1.2311 2.0808 1.2060 2.2791 1.2069 1.1811 1.9825 1.0561 1.1756 1.0430 1.0498 1.0521 2.1216 1.0534 1.0519 1.0638 1.3186 1.1550 1.2807 2.7029 5.4743 2.9924 4.6510 5.6813 11.7836 1.0502 1.0724 1.0331 1.0336 1.0345 1.0921 1.0856 1.0906 1.1026 1.1035 1.1034 1.1029 1.1030 1.1028 1.1043 1.0583 1.0885 1.0882 1.0899 1.0902 1.0931 1.0963 1.0955 1.0933 1.1184 1.0742 0.0008 0.0029 0.0035 0.0114 0.0088 0.0120 0.0168 0.0200 0.0302 0.0313 0.0323 0.0653 0.0692 0.0662 0.0962 0.0287 0.0558 0.0600 0.0486 0.0510 0.1616 0.1731 0.2266 0.1647 0.2092 0.1873 0.2651 0.3035 0.3447 0.3677 0.4408 0.7869 0.5768 0.8718 0.7101 0.9733 1.2386 0.9135 0.4881 0.4571 1.1439 1.2889 0.4702 0.9176 1.9209 0.5661 0.9799 0.6168 0.9508 1.1549 1.0471 0.7288 0.9652 0.8570 1.0597 0.8591 0.7845 0.6824 0.8721 0.7902 0.7967 0.7085 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 266.23139999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbinafine CONF290 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 79 79 1794.0900282129 48 48 48 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 -0.0577471849 0.000000 1.476932 0.000000 2.456919 1.511715 0.000000 3.232557 2.567663 1.438299 0.000000 4.490048 3.873444 2.478612 1.436995 0.000000 6.121157 6.289105 5.296704 5.564775 5.050790 0.000000 4.156969 4.758463 4.414848 3.568593 3.982750 6.296576 0.000000 3.354678 2.501454 1.377454 2.427658 2.807750 4.503663 5.375989 0.000000 3.414498 2.986480 2.504497 1.413524 2.444113 6.711291 3.015517 3.739211 0.000000 1.470737 2.454671 3.769666 4.463022 5.810971 7.469046 4.895520 4.710858 4.301296 0.000000 5.022181 4.341155 2.830691 2.460373 1.411963 4.195924 5.060744 2.422033 3.735206 6.444804 0.000000 4.566894 3.813711 2.433535 2.815202 2.420408 3.883441 5.659655 1.411698 4.227527 5.988152 1.377998 0.000000 5.532306 5.038261 3.779760 2.471583 1.425179 5.856782 3.896927 4.232851 2.802187 6.746632 2.470823 3.727879 0.000000 6.065986 6.130611 5.308530 5.941628 5.638284 1.544249 7.189438 4.279556 7.191386 7.348509 4.648040 3.876410 6.691020 0.000000 7.077300 7.001760 5.772171 5.812259 4.944852 1.547930 6.835674 4.905286 7.006267 8.502672 3.896810 3.876731 5.552023 2.543967 0.000000 7.008574 7.431233 6.575863 6.782883 6.312286 1.558820 6.806677 5.919234 7.785525 8.240467 5.611546 5.402622 6.959514 2.539676 2.536543 0.000000 4.218466 4.750705 4.097153 3.348180 3.420557 4.993446 1.362963 4.752700 3.351904 5.257400 4.216466 4.811346 3.487559 5.991784 5.506274 5.503748 0.000000 4.678608 4.368399 3.765518 2.434942 2.804668 7.295639 2.910999 4.862077 1.383030 5.485466 4.216565 5.050841 2.409138 7.998181 7.407436 8.279629 3.409894 0.000000 5.616194 5.240373 4.275756 2.838034 2.432774 6.920693 3.411028 5.067761 2.434662 6.619970 3.722850 4.853066 1.369598 7.781764 6.761974 7.906592 3.490240 1.417293 0.000000 4.911201 5.181983 4.223187 4.369943 4.018528 1.454768 4.867037 3.740015 5.399954 6.270035 3.500238 3.350592 4.830591 2.463563 2.455760 2.416826 3.594608 5.990253 5.747412 0.000000 3.324421 3.914528 3.290627 3.030823 3.284196 4.045841 2.393557 3.744669 3.473459 4.535979 3.751755 3.961168 3.891616 4.817221 4.821745 4.692356 1.408017 4.026884 4.226186 2.592273 0.000000 4.058224 4.472420 3.617075 3.595746 3.477085 2.673954 3.676919 3.544925 4.426462 5.386378 3.404991 3.443741 4.230419 3.540855 3.530835 3.418768 2.459395 5.005787 4.928649 1.221015 1.372138 0.000000 2.147459 1.098721 2.146297 3.436759 4.610223 6.557303 5.824268 2.615428 4.004288 2.835991 4.819752 4.017875 5.875088 6.137119 7.298189 7.743713 5.730121 5.384440 6.195807 5.627040 4.759622 5.104510 0.000000 2.089500 1.092426 2.153168 2.756009 4.157053 7.252885 4.862582 3.322858 2.715588 2.569080 4.861133 4.533312 5.134201 7.173798 7.875394 8.397589 5.119645 4.042598 5.097635 6.088077 4.539843 5.284085 1.750087 0.000000 5.145349 5.675466 5.307466 4.290704 4.558840 7.122143 1.082710 6.297426 3.535821 5.771090 5.722653 6.483297 4.139330 8.118222 7.531106 7.566730 2.138744 3.002903 3.382015 5.732047 3.390066 4.587883 6.762210 5.646188 0.000000 3.405463 4.152529 4.148977 3.538563 4.316265 6.676970 1.083956 5.248331 2.847355 3.933476 5.404539 5.796698 4.474200 7.375102 7.367378 7.235240 2.133626 3.090149 3.956142 5.223061 2.631278 4.003057 5.210470 4.178577 1.851345 0.000000 3.493884 2.688977 2.131143 3.414337 3.892244 4.731323 6.190838 1.084726 4.628373 4.710376 3.394155 2.158320 5.317401 4.149987 5.288642 6.107949 5.578454 5.837672 6.131773 4.164170 4.424893 4.122412 2.368871 3.607700 7.166074 5.951055 0.000000 2.949281 2.632537 2.745993 2.165905 3.431239 7.326822 3.299666 4.110744 1.081520 3.522755 4.619143 4.882570 3.883364 7.679661 7.785680 8.355550 3.883931 2.129389 3.407830 5.985925 3.895012 4.960922 3.650839 2.088842 3.846119 2.770040 4.824300 0.000000 2.102313 3.389759 4.551520 5.165331 6.431486 7.557129 4.920322 5.415993 4.973384 1.091473 7.052599 6.621843 7.303176 7.491079 8.712222 8.133341 5.295306 6.044487 7.147411 6.361014 4.596435 5.461241 3.778977 3.607612 5.783326 3.944613 5.401782 4.245839 0.000000 2.102967 2.756021 4.028813 4.449014 5.851317 8.163644 4.726233 5.171977 3.959895 1.093049 6.682113 6.400939 6.624828 8.163537 9.088907 8.968669 5.339234 5.028834 6.294205 6.884083 4.878926 5.900375 3.305942 2.428477 5.459879 3.701667 5.324652 3.011267 1.766293 0.000000 2.158980 2.721050 4.181557 5.095936 6.451862 7.963256 5.959736 4.957980 5.058803 1.099127 6.956197 6.326216 7.493034 7.637671 9.013230 8.788689 6.253221 6.315868 7.443705 6.880605 5.423560 6.122605 2.669364 2.826575 6.843229 5.015470 4.739974 4.264249 1.777938 1.773909 0.000000 6.068702 5.425176 3.914819 3.440096 2.158472 4.226298 5.679203 3.408862 4.599778 7.500854 1.084141 2.142903 2.690123 4.829918 3.534617 5.591015 4.738210 4.840827 4.054775 3.791901 4.427111 3.911029 5.881779 5.928804 6.229787 6.172308 4.291726 5.557476 8.070111 7.733106 8.029668 0.000000 5.391813 4.662412 3.403374 3.898309 3.403809 3.665585 6.624462 2.161304 5.310523 6.794589 2.137235 1.083546 4.605042 3.408499 3.504598 5.223770 5.674246 6.108365 5.816131 3.555786 4.754605 3.984957 4.678739 5.443360 7.455179 6.788953 2.471889 5.949337 7.395128 7.299121 7.038422 2.471176 0.000000 6.491754 5.991916 4.640424 3.446701 2.164625 5.861712 4.678340 4.853034 3.886587 7.758040 2.685814 4.058378 1.084574 6.800123 5.286849 6.927444 4.104471 3.399720 2.134512 5.031664 4.540934 4.636824 6.765716 6.152509 4.827090 5.381167 5.917078 4.967810 8.286158 7.683065 8.493885 2.448318 4.752170 0.000000 5.711381 5.532922 4.648783 5.376481 5.093785 2.188417 7.154118 3.469643 6.705371 7.031923 4.007904 3.043197 6.255979 1.091373 2.795807 3.500846 6.027199 7.580129 7.388924 2.751596 4.833829 3.670670 5.453532 6.552270 8.096416 7.285481 3.282693 7.196422 7.328225 7.806780 7.248220 4.262808 2.453988 6.403511 0.000000 7.130066 7.157495 6.321290 6.949287 6.548869 2.166778 8.217357 5.212096 8.227917 8.389624 5.450971 4.694418 7.552741 1.092231 2.770636 2.772875 6.983809 9.001236 8.702660 3.399373 5.859761 4.547183 7.094449 8.201760 9.118724 8.441623 5.015711 8.743266 8.518528 9.226570 8.629414 5.479625 4.043218 7.554111 1.769536 0.000000 5.666976 5.926506 5.355140 6.128069 6.063113 2.189609 7.139196 4.452173 7.289483 6.826036 5.243851 4.384558 7.174463 1.091782 3.501595 2.776797 6.028442 8.192133 8.147100 2.728870 4.749707 3.599779 5.884258 7.004950 8.122633 7.199321 4.175616 7.640067 6.862672 7.723517 7.070279 5.593918 4.069928 7.416429 1.772177 1.770760 0.000000 7.395765 7.383616 6.108170 5.898151 4.905586 2.194181 6.507285 5.433581 6.960532 8.815460 4.049893 4.372581 5.241051 3.501621 1.091607 2.778907 5.166176 7.165568 6.389617 2.710638 4.747894 3.574474 7.818748 8.180705 7.079136 7.175196 5.974664 7.808155 8.987960 9.314375 9.433041 3.557790 4.196649 4.855968 3.800789 3.775069 4.351286 0.000000 6.805073 6.511208 5.190462 5.240592 4.306467 2.189926 6.804099 4.236707 6.513876 8.262633 3.091754 3.047854 5.001650 2.786628 1.091183 3.497780 5.547092 6.952840 6.293721 2.751061 4.849841 3.670558 6.763673 7.337533 7.508434 7.290255 4.666163 7.323183 8.605681 8.798724 8.720773 2.673120 2.587223 4.736323 2.594427 3.112352 3.797060 1.773588 0.000000 8.011860 7.922932 6.722097 6.843741 5.966594 2.165127 7.906284 5.745919 8.069859 9.420565 4.833022 4.704200 6.566918 2.772673 1.092232 2.757672 6.567792 8.482229 7.805000 3.390692 5.861096 4.536602 8.127991 8.828479 8.595860 8.432842 6.002252 8.840050 9.611813 10.057969 9.872710 4.387028 4.136685 6.228110 3.132857 2.550835 3.771335 1.772176 1.770598 0.000000 7.942022 8.293117 7.411993 7.676513 7.133298 2.164423 7.882238 6.618313 8.748343 9.175909 6.287697 6.010188 7.788759 2.751397 2.754975 1.092563 6.567004 9.249546 8.812198 3.357607 5.753100 4.446885 8.516289 9.286085 8.629770 8.316810 6.718969 9.338739 9.083600 9.941490 9.657520 6.156451 5.651270 7.666514 3.757118 2.534253 3.094635 3.110553 3.755011 2.524772 0.000000 6.677563 7.279188 6.627915 6.955374 6.700821 2.203462 6.745008 6.063795 7.881425 7.788969 6.124194 5.794632 7.426432 2.784964 3.498037 1.091351 5.533851 8.467869 8.265099 2.686659 4.619172 3.476973 7.564483 8.268012 7.560193 7.051031 6.148161 8.325589 7.566218 8.579227 8.314957 6.270596 5.697024 7.532619 3.792133 3.123372 2.575843 3.786588 4.354170 3.763170 1.772283 0.000000 7.344078 7.810844 6.894427 6.880864 6.307997 2.203436 6.492003 6.385094 7.768039 8.574975 5.745194 5.792214 6.741155 3.499182 2.772468 1.091217 5.178451 8.088522 7.616640 2.685223 4.630002 3.476108 8.254042 8.704987 7.132526 7.053914 6.729036 8.398462 8.436330 9.211467 9.230695 5.632587 5.732927 6.632032 4.354605 3.772545 3.788027 2.567837 3.784668 3.094555 1.773617 1.776394 0.000000 5.232839 5.650035 4.799214 3.923599 3.593720 4.887252 2.132870 5.284294 4.022834 6.326340 4.263004 5.056699 3.363713 6.090791 5.165977 5.301932 1.083602 3.809938 3.484320 3.634794 2.158956 2.724194 6.601149 6.030244 2.486456 3.097206 6.165151 4.717315 6.367181 6.406372 7.305355 4.539640 5.830144 3.710747 6.193913 6.995646 6.273448 4.632586 5.279462 6.201058 6.318561 5.496691 4.799048 0.000000 5.187529 4.992032 4.639565 3.413152 3.888405 8.269370 3.165806 5.828136 2.137789 5.748084 5.300178 6.109794 3.385722 8.990818 8.426750 9.175391 4.001812 1.084086 2.167856 6.924066 4.768023 5.873489 6.018796 4.494587 2.978236 3.231388 6.755800 2.444003 6.253850 5.115586 6.600679 5.906753 7.174584 4.290007 8.602140 10.009905 9.127452 8.141530 8.010842 9.507455 10.173740 9.308556 8.937886 4.421767 0.000000 6.617198 6.294619 5.359014 3.921159 3.418881 7.669947 3.930209 6.126618 3.409182 7.555510 4.603323 5.819661 2.135085 8.640667 7.401792 8.562637 4.103946 2.169811 1.083296 6.539277 5.047299 5.743595 7.261464 6.095738 3.604960 4.587050 7.197317 4.290680 8.033778 7.161354 8.412429 4.752948 6.732721 2.469672 8.297241 9.524886 9.045412 6.902115 6.980601 8.416813 9.452622 8.966710 8.160416 3.901800 2.490385 0.000000 2.292914 3.119489 2.894402 2.953784 3.651514 4.648571 2.592956 3.547506 3.275972 3.453964 4.189242 4.147852 4.436827 5.123986 5.573301 5.335496 2.144694 4.108184 4.635761 3.241116 1.093411 2.119304 3.964354 3.758144 3.674785 2.355874 4.079372 3.403802 3.520778 3.861562 4.347775 5.033747 4.982773 5.236362 5.051821 6.205223 4.878534 5.649142 5.526795 6.580561 6.376182 5.101339 5.427193 3.105816 4.760524 5.534328 0.000000 1.017154 2.030737 2.752903 3.724951 4.800131 5.513135 4.626409 3.248957 4.180064 2.033827 5.076013 4.432925 5.943574 5.316487 6.605851 6.342542 4.433053 5.425449 6.208316 4.422803 3.294275 3.735007 2.342785 2.908021 5.676934 3.987851 3.178435 3.871597 2.349126 2.934077 2.468910 6.081767 5.109589 6.814276 5.033684 6.356075 4.807954 7.020259 6.413041 7.471735 7.230103 5.935898 6.784056 5.389200 6.024572 7.224060 2.311358 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.8474,-2.6081,.3336;2.0343,-2.1614,-1.0617;1.2036,-.9297,-1.3412;1.6369,.3705,-.9047;.7793,1.5026,-1.1232;-3.763,-.1601,.3309;2.0166,.8669,2.6087;-.0064,-1.0504,-1.9883;2.8793,.5908,-.2675;2.8601,-3.5863,.7585;-.4553,1.3209,-1.7838;-.8375,.0684,-2.2129;1.194,2.7915,-.6784;-4.0273,-1.3912,-.5631;-4.103,1.1479,-.424;-4.6253,-.2514,1.6262;.7044,.9694,2.2547;3.2475,1.8528,.1619;2.3988,2.9677,-.0513;-2.3728,-.1322,.7585;.0653,-.1239,1.6392;-1.2355,-.1162,1.2028;1.7818,-2.9483,-1.7857;3.0959,-1.9481,-1.2064;2.5431,1.6893,3.0765;2.5564,-.0648,2.4845;-.3294,-2.0256,-2.3366;3.551,-.2391,-.095;2.6211,-3.9422,1.7622;3.8384,-3.1005,.7981;2.9384,-4.4551,.0897;-1.0915,2.181,-1.9592;-1.7723,-.0607,-2.7455;.5404,3.6378,-.8597;-3.424,-1.3536,-1.4718;-5.0805,-1.4091,-.852;-3.8003,-2.3188,-.0339;-3.916,2.0248,.1986;-3.5136,1.2358,-1.338;-5.1607,1.1357,-.6962;-5.6777,-.2738,1.3336;-4.4025,-1.1609,2.1868;-4.4617,.6124,2.2726;.1608,1.8962,2.395;4.2141,1.9985,.6306;2.7111,3.9522,.2753;.6505,-1.0366,1.4978;.9325,-3.0484,.3954; 0.3759872 0.2155394 0.1915446 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= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.75D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597452662036 -870.597452662 1 8.665047414690e+02 -5.586466584353e+03 2.055332109194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT886.700S Wed Nov 6 05:35:42 2024 -14.42230 -10.37403 -10.34931 -10.34465 -10.33727 -10.33235 -10.31940 -10.31478 -10.31415 -10.31346 -10.31181 -10.30879 -10.30518 -10.30369 -10.30140 -10.30135 -10.29789 -10.29770 -10.29289 -10.28272 -10.28166 -10.27902 -1.02632 -1.00254 -0.98179 -0.96364 -0.95155 -0.91012 -0.90541 -0.87030 -0.85922 -0.84008 -0.81009 -0.80872 -0.80822 -0.75770 -0.74806 -0.74281 -0.73995 -0.71896 -0.70244 -0.66903 -0.64557 -0.63592 -0.62286 -0.60740 -0.60263 -0.60028 -0.57626 -0.57004 -0.56619 -0.56509 -0.56313 -0.56275 -0.54760 -0.54421 -0.53338 -0.52820 -0.52663 -0.51465 -0.51392 -0.51049 -0.49968 -0.48987 -0.48803 -0.48758 -0.48507 -0.47969 -0.46835 -0.46739 -0.46382 -0.45953 -0.45136 -0.41765 -0.41218 -0.40183 -0.37850 -0.35412 -0.34790 -0.26689 -0.17549 -0.14942 -0.12909 -0.11351 -0.10640 -0.10240 -0.09734 -0.09431 -0.08376 -0.07735 -0.07339 -0.07181 -0.06649 -0.06009 -0.05538 -0.05145 -0.04857 -0.04704 -0.04529 -0.04361 -0.03860 -0.03648 -0.03313 -0.03117 -0.03058 -0.02176 -0.02066 -0.01811 -0.01401 -0.01224 -0.00951 -0.00477 -0.00031 0.00093 0.00447 0.01112 0.01220 0.01612 0.01909 0.02446 0.02549 0.02770 0.03191 0.03407 0.03780 0.03835 0.04304 0.04631 0.04943 0.05046 0.05254 0.05959 0.06236 0.06412 0.06808 0.07087 0.07192 0.07368 0.07624 0.08087 0.08474 0.08717 0.08836 0.09065 0.09267 0.09542 0.09766 0.09879 0.10228 0.10446 0.11000 0.11074 0.11492 0.11612 0.11858 0.11974 0.12247 0.12556 0.12678 0.12816 0.12893 0.13286 0.13564 0.13805 0.14132 0.14185 0.14605 0.14616 0.15008 0.15098 0.15424 0.15604 0.15725 0.16062 0.16188 0.16567 0.16723 0.17010 0.17054 0.17221 0.17660 0.18181 0.18327 0.18490 0.18535 0.18990 0.19306 0.19414 0.19491 0.19909 0.20452 0.20764 0.20855 0.21244 0.21482 0.22103 0.22548 0.22946 0.23329 0.23640 0.24370 0.24493 0.25306 0.25437 0.25904 0.26559 0.27520 0.28065 0.28864 0.29047 0.30246 0.30730 0.32776 0.34316 0.34456 0.35647 0.36218 0.37150 0.37393 0.37847 0.38573 0.39040 0.39620 0.40308 0.40968 0.41901 0.42277 0.42773 0.42950 0.43381 0.43946 0.44223 0.44573 0.45978 0.46556 0.46664 0.46901 0.47066 0.47635 0.48575 0.49709 0.50165 0.50306 0.50913 0.51011 0.51396 0.52163 0.52720 0.53388 0.53539 0.54398 0.54612 0.55137 0.55680 0.56286 0.56483 0.56748 0.57452 0.57771 0.58248 0.58574 0.58902 0.59186 0.59390 0.59566 0.59741 0.60263 0.60569 0.60834 0.61068 0.61535 0.61979 0.62541 0.62869 0.63064 0.63379 0.63824 0.64233 0.64599 0.65099 0.65374 0.66422 0.66559 0.66837 0.67366 0.67997 0.68177 0.68657 0.68948 0.69927 0.70561 0.71353 0.71982 0.72806 0.73539 0.73807 0.74355 0.75060 0.75314 0.76278 0.77310 0.77951 0.78748 0.79177 0.79541 0.80552 0.81685 0.82973 0.83580 0.84022 0.84692 0.86500 0.87460 0.87951 0.88929 0.89812 0.90722 0.91348 0.92084 0.92739 0.93031 0.93567 0.94598 0.95119 0.95644 0.96738 0.97609 0.98273 0.99215 0.99829 1.00493 1.02014 1.02864 1.03207 1.03496 1.04494 1.05662 1.06509 1.07379 1.08710 1.10378 1.11921 1.12238 1.13556 1.14453 1.14874 1.16752 1.18129 1.20109 1.22963 1.23927 1.24813 1.26476 1.28162 1.29587 1.31378 1.32391 1.33096 1.34008 1.34360 1.34744 1.35085 1.35507 1.36838 1.36900 1.37718 1.38247 1.38641 1.39360 1.40041 1.40655 1.41338 1.41880 1.43134 1.43947 1.44737 1.45285 1.45781 1.46383 1.47435 1.47943 1.48170 1.48380 1.49208 1.49657 1.50350 1.50852 1.50981 1.51339 1.52068 1.52702 1.53637 1.54049 1.54838 1.55435 1.55935 1.56282 1.57205 1.58296 1.59178 1.59292 1.60086 1.61815 1.62340 1.63274 1.63616 1.64188 1.64592 1.65288 1.65654 1.66141 1.67003 1.67573 1.68360 1.68677 1.69251 1.70502 1.70888 1.72256 1.72573 1.74017 1.74708 1.74856 1.76283 1.77102 1.78961 1.79400 1.80244 1.80819 1.81228 1.82240 1.82572 1.83953 1.84343 1.85499 1.85839 1.85948 1.87399 1.87945 1.88423 1.89193 1.89593 1.90824 1.91810 1.92189 1.94469 1.95165 1.98209 1.98705 1.99509 1.99799 2.00844 2.01075 2.02043 2.02977 2.04148 2.05562 2.06041 2.07150 2.07987 2.09092 2.09131 2.09568 2.10973 2.12244 2.12772 2.13313 2.15825 2.18236 2.18816 2.20820 2.22790 2.25868 2.26621 2.27962 2.28306 2.31130 2.31669 2.32476 2.32878 2.33642 2.34298 2.35466 2.37057 2.37688 2.38201 2.39696 2.40606 2.40929 2.41804 2.42301 2.42535 2.43730 2.43982 2.44126 2.44609 2.45340 2.47883 2.48403 2.49197 2.50543 2.51175 2.51833 2.52089 2.52820 2.54147 2.54552 2.57388 2.57523 2.59245 2.59741 2.60440 2.60948 2.61644 2.63246 2.63528 2.64341 2.64746 2.65567 2.65828 2.66233 2.67525 2.67978 2.68417 2.68877 2.70539 2.71228 2.72214 2.72514 2.73683 2.74771 2.75687 2.76473 2.76766 2.78304 2.78755 2.78902 2.80415 2.80565 2.81848 2.82778 2.83787 2.84010 2.85342 2.86939 2.87990 2.89201 2.90188 2.91036 2.91711 2.92607 2.93150 2.94177 2.97248 2.98782 2.99414 3.01423 3.02236 3.05607 3.07990 3.08737 3.09578 3.09698 3.10926 3.13259 3.16619 3.17973 3.21931 3.25720 3.29622 3.30352 3.32944 3.37568 3.39746 3.40541 3.42444 3.46570 3.48788 3.49898 3.50496 3.52767 3.55188 3.59605 3.62050 3.65741 3.67546 3.68223 3.68622 3.70703 3.71352 3.71638 3.71899 3.72460 3.74884 3.77056 3.87479 3.92071 3.92753 3.95283 4.01135 4.09761 4.11639 4.15802 4.17154 4.18491 4.23981 4.26722 4.31318 4.65624 4.70601 4.71813 4.75448 23.39366 23.49638 23.67045 23.71494 23.74532 23.77656 23.82467 23.83300 23.84464 23.85444 23.85564 23.86291 23.88701 23.90477 23.91973 23.99634 24.00416 24.01566 24.06398 24.07356 24.99411 35.46418 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 45 46 47 48 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 H H H H -0.262657 -0.588708 0.507217 0.403559 0.167834 0.327992 -0.253496 -0.284414 -0.596266 -0.310761 -0.122705 0.004074 0.027588 -0.558989 -0.498771 -0.499982 -0.331223 -0.420578 -0.346691 0.296329 -0.108196 0.176745 0.162044 0.151635 0.192591 0.197342 0.135950 0.145905 0.153829 0.149332 0.140447 0.140463 0.143225 0.141371 0.136925 0.171007 0.166000 0.164893 0.136150 0.172338 0.175853 0.169597 0.168337 0.166555 0.161588 0.154679 0.245203 0.228842 1.00000 -0.3813 0.0710 2.6637 2.6918 -83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044 18.9513 -2.6374 -16.3139 0.8441 9.0961 4.7044 -60.5269 -8.7566 26.3999 34.2232 -2.9621 32.6404 2.3138 0.0380 8.5673 14.1878 -4390.7164 -2134.4789 -1574.8785 24.3731 55.8715 -22.2384 1.1555 85.1531 44.5914 -1145.5898 -1065.4690 -628.1156 34.4892 43.4714 2.2530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Wavefunction terbinafine CONF290 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.5974527 RMSD=2.553e-09 Dipole=-0.6924046,0.2705675,0.7542823 Quadrupole=-0.9607667,-1.1790183,2.1397849,0.522215,15.116431,0.9363756 PG=C01 [X(C21H26N1)] 0 0.8117606466 -2.5495931458 1.6947176594 0 1.8141132296 -2.4384269953 0.615708801 0 1.5225695799 -1.2405559002 -0.2591565046 0 1.8800122087 0.0877788222 0.1609203465 0 1.5142841712 1.2043592384 -0.6663917435 0 -3.2955145242 0.250368818 -1.8772664012 0 0.3531914906 1.3203776381 3.1415870482 0 0.8698346208 -1.4106141751 -1.460154473 0 2.5832481352 0.3500166342 1.3587268099 0 1.2193225125 -3.4824747545 2.7561751789 0 0.8375640227 0.9738279229 -1.883989479 0 0.5265686229 -0.3103266803 -2.2752787697 0 1.8499753064 2.5249834747 -0.2487818233 0 -3.2511627226 -1.1248558646 -2.5783330643 0 -2.9121900041 1.3802569086 -2.8634225806 0 -4.7262244241 0.5131711043 -1.3169783311 0 -0.5017402478 1.4399434961 2.0868524641 0 2.8843801973 1.6446276938 1.7409227419 0 2.5198064166 2.7449681201 0.9254121712 0 -2.3930068404 0.2680135901 -0.7364250122 0 -0.8896272951 0.2885423061 1.3752828361 0 -1.7078787305 0.2967597673 0.2738477143 0 1.8581927373 -3.3449758234 -0.0034953584 0 2.7981549394 -2.3427034301 1.0803520397 0 0.6796177559 2.1841074613 3.7069881478 0 0.6859745871 0.3465104626 3.4818783177 0 0.6148775004 -2.4117346493 -1.7908899943 0 2.8796079798 -0.46894366 1.9999448224 0 0.406679367 -3.588199308 3.4771105333 0 2.0855369866 -3.0746323271 3.283521316 0 1.4871129177 -4.4811497418 2.3833258006 0 0.5773724714 1.8189383702 -2.5112463476 0 0.0335526049 -0.4837341069 -3.2244559777 0 1.5762331896 3.3566275603 -0.8888873545 0 -2.2538304916 -1.3348927875 -2.9685996081 0 -3.9535754621 -1.1273293115 -3.4147414842 0 -3.5312111018 -1.9264671741 -1.8920537494 0 -2.9369352248 2.3567735131 -2.3761764359 0 -1.9137099349 1.2190691918 -3.2729788068 0 -3.6262773347 1.3874164074 -3.6898596519 0 -5.4267901958 0.5054513544 -2.1553349031 0 -5.0235305923 -0.2635782701 -0.6103551727 0 -4.7855822489 1.4840031793 -0.8222908019 0 -0.8472557159 2.4128931889 1.7579433412 0 3.4415347278 1.8177070788 2.6546323641 0 2.7798290671 3.7511384692 1.2312533608 0 -0.5068879717 -0.6740430535 1.7252650181 0 -0.0499023857 -2.8954662302 1.2793741864 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.8118,-2.5496,1.6947;1.8141,-2.4384,.6157;1.5226,-1.2406,-.2592;1.88,.0878,.1609;1.5143,1.2044,-.6664;-3.2955,.2504,-1.8773;.3532,1.3204,3.1416;.8698,-1.4106,-1.4602;2.5832,.35,1.3587;1.2193,-3.4825,2.7562;.8376,.9738,-1.884;.5266,-.3103,-2.2753;1.85,2.525,-.2488;-3.2512,-1.1249,-2.5783;-2.9122,1.3803,-2.8634;-4.7262,.5132,-1.317;-.5017,1.4399,2.0869;2.8844,1.6446,1.7409;2.5198,2.745,.9254;-2.393,.268,-.7364;-.8896,.2885,1.3753;-1.7079,.2968,.2738;1.8582,-3.345,-.0035;2.7982,-2.3427,1.0804;.6796,2.1841,3.707;.686,.3465,3.4819;.6149,-2.4117,-1.7909;2.8796,-.4689,1.9999;.4067,-3.5882,3.4771;2.0855,-3.0746,3.2835;1.4871,-4.4812,2.3833;.5774,1.8189,-2.5112;.0336,-.4837,-3.2245;1.5762,3.3566,-.8889;-2.2538,-1.3349,-2.9686;-3.9536,-1.1273,-3.4147;-3.5312,-1.9265,-1.8921;-2.9369,2.3568,-2.3762;-1.9137,1.2191,-3.273;-3.6263,1.3874,-3.6899;-5.4268,.5055,-2.1553;-5.0235,-.2636,-.6104;-4.7856,1.484,-.8223;-.8473,2.4129,1.7579;3.4415,1.8177,2.6546;2.7798,3.7511,1.2313;-.5069,-.674,1.7253;-.0499,-2.8955,1.2794; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 terbinafine CONF290 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 79 79 1794.0900282129 48 48 48 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 -0.0577471849 0.000000 1.476932 0.000000 2.456919 1.511715 0.000000 3.232557 2.567663 1.438299 0.000000 4.490048 3.873444 2.478612 1.436995 0.000000 6.121157 6.289105 5.296704 5.564775 5.050790 0.000000 4.156969 4.758463 4.414848 3.568593 3.982750 6.296576 0.000000 3.354678 2.501454 1.377454 2.427658 2.807750 4.503663 5.375989 0.000000 3.414498 2.986480 2.504497 1.413524 2.444113 6.711291 3.015517 3.739211 0.000000 1.470737 2.454671 3.769666 4.463022 5.810971 7.469046 4.895520 4.710858 4.301296 0.000000 5.022181 4.341155 2.830691 2.460373 1.411963 4.195924 5.060744 2.422033 3.735206 6.444804 0.000000 4.566894 3.813711 2.433535 2.815202 2.420408 3.883441 5.659655 1.411698 4.227527 5.988152 1.377998 0.000000 5.532306 5.038261 3.779760 2.471583 1.425179 5.856782 3.896927 4.232851 2.802187 6.746632 2.470823 3.727879 0.000000 6.065986 6.130611 5.308530 5.941628 5.638284 1.544249 7.189438 4.279556 7.191386 7.348509 4.648040 3.876410 6.691020 0.000000 7.077300 7.001760 5.772171 5.812259 4.944852 1.547930 6.835674 4.905286 7.006267 8.502672 3.896810 3.876731 5.552023 2.543967 0.000000 7.008574 7.431233 6.575863 6.782883 6.312286 1.558820 6.806677 5.919234 7.785525 8.240467 5.611546 5.402622 6.959514 2.539676 2.536543 0.000000 4.218466 4.750705 4.097153 3.348180 3.420557 4.993446 1.362963 4.752700 3.351904 5.257400 4.216466 4.811346 3.487559 5.991784 5.506274 5.503748 0.000000 4.678608 4.368399 3.765518 2.434942 2.804668 7.295639 2.910999 4.862077 1.383030 5.485466 4.216565 5.050841 2.409138 7.998181 7.407436 8.279629 3.409894 0.000000 5.616194 5.240373 4.275756 2.838034 2.432774 6.920693 3.411028 5.067761 2.434662 6.619970 3.722850 4.853066 1.369598 7.781764 6.761974 7.906592 3.490240 1.417293 0.000000 4.911201 5.181983 4.223187 4.369943 4.018528 1.454768 4.867037 3.740015 5.399954 6.270035 3.500238 3.350592 4.830591 2.463563 2.455760 2.416826 3.594608 5.990253 5.747412 0.000000 3.324421 3.914528 3.290627 3.030823 3.284196 4.045841 2.393557 3.744669 3.473459 4.535979 3.751755 3.961168 3.891616 4.817221 4.821745 4.692356 1.408017 4.026884 4.226186 2.592273 0.000000 4.058224 4.472420 3.617075 3.595746 3.477085 2.673954 3.676919 3.544925 4.426462 5.386378 3.404991 3.443741 4.230419 3.540855 3.530835 3.418768 2.459395 5.005787 4.928649 1.221015 1.372138 0.000000 2.147459 1.098721 2.146297 3.436759 4.610223 6.557303 5.824268 2.615428 4.004288 2.835991 4.819752 4.017875 5.875088 6.137119 7.298189 7.743713 5.730121 5.384440 6.195807 5.627040 4.759622 5.104510 0.000000 2.089500 1.092426 2.153168 2.756009 4.157053 7.252885 4.862582 3.322858 2.715588 2.569080 4.861133 4.533312 5.134201 7.173798 7.875394 8.397589 5.119645 4.042598 5.097635 6.088077 4.539843 5.284085 1.750087 0.000000 5.145349 5.675466 5.307466 4.290704 4.558840 7.122143 1.082710 6.297426 3.535821 5.771090 5.722653 6.483297 4.139330 8.118222 7.531106 7.566730 2.138744 3.002903 3.382015 5.732047 3.390066 4.587883 6.762210 5.646188 0.000000 3.405463 4.152529 4.148977 3.538563 4.316265 6.676970 1.083956 5.248331 2.847355 3.933476 5.404539 5.796698 4.474200 7.375102 7.367378 7.235240 2.133626 3.090149 3.956142 5.223061 2.631278 4.003057 5.210470 4.178577 1.851345 0.000000 3.493884 2.688977 2.131143 3.414337 3.892244 4.731323 6.190838 1.084726 4.628373 4.710376 3.394155 2.158320 5.317401 4.149987 5.288642 6.107949 5.578454 5.837672 6.131773 4.164170 4.424893 4.122412 2.368871 3.607700 7.166074 5.951055 0.000000 2.949281 2.632537 2.745993 2.165905 3.431239 7.326822 3.299666 4.110744 1.081520 3.522755 4.619143 4.882570 3.883364 7.679661 7.785680 8.355550 3.883931 2.129389 3.407830 5.985925 3.895012 4.960922 3.650839 2.088842 3.846119 2.770040 4.824300 0.000000 2.102313 3.389759 4.551520 5.165331 6.431486 7.557129 4.920322 5.415993 4.973384 1.091473 7.052599 6.621843 7.303176 7.491079 8.712222 8.133341 5.295306 6.044487 7.147411 6.361014 4.596435 5.461241 3.778977 3.607612 5.783326 3.944613 5.401782 4.245839 0.000000 2.102967 2.756021 4.028813 4.449014 5.851317 8.163644 4.726233 5.171977 3.959895 1.093049 6.682113 6.400939 6.624828 8.163537 9.088907 8.968669 5.339234 5.028834 6.294205 6.884083 4.878926 5.900375 3.305942 2.428477 5.459879 3.701667 5.324652 3.011267 1.766293 0.000000 2.158980 2.721050 4.181557 5.095936 6.451862 7.963256 5.959736 4.957980 5.058803 1.099127 6.956197 6.326216 7.493034 7.637671 9.013230 8.788689 6.253221 6.315868 7.443705 6.880605 5.423560 6.122605 2.669364 2.826575 6.843229 5.015470 4.739974 4.264249 1.777938 1.773909 0.000000 6.068702 5.425176 3.914819 3.440096 2.158472 4.226298 5.679203 3.408862 4.599778 7.500854 1.084141 2.142903 2.690123 4.829918 3.534617 5.591015 4.738210 4.840827 4.054775 3.791901 4.427111 3.911029 5.881779 5.928804 6.229787 6.172308 4.291726 5.557476 8.070111 7.733106 8.029668 0.000000 5.391813 4.662412 3.403374 3.898309 3.403809 3.665585 6.624462 2.161304 5.310523 6.794589 2.137235 1.083546 4.605042 3.408499 3.504598 5.223770 5.674246 6.108365 5.816131 3.555786 4.754605 3.984957 4.678739 5.443360 7.455179 6.788953 2.471889 5.949337 7.395128 7.299121 7.038422 2.471176 0.000000 6.491754 5.991916 4.640424 3.446701 2.164625 5.861712 4.678340 4.853034 3.886587 7.758040 2.685814 4.058378 1.084574 6.800123 5.286849 6.927444 4.104471 3.399720 2.134512 5.031664 4.540934 4.636824 6.765716 6.152509 4.827090 5.381167 5.917078 4.967810 8.286158 7.683065 8.493885 2.448318 4.752170 0.000000 5.711381 5.532922 4.648783 5.376481 5.093785 2.188417 7.154118 3.469643 6.705371 7.031923 4.007904 3.043197 6.255979 1.091373 2.795807 3.500846 6.027199 7.580129 7.388924 2.751596 4.833829 3.670670 5.453532 6.552270 8.096416 7.285481 3.282693 7.196422 7.328225 7.806780 7.248220 4.262808 2.453988 6.403511 0.000000 7.130066 7.157495 6.321290 6.949287 6.548869 2.166778 8.217357 5.212096 8.227917 8.389624 5.450971 4.694418 7.552741 1.092231 2.770636 2.772875 6.983809 9.001236 8.702660 3.399373 5.859761 4.547183 7.094449 8.201760 9.118724 8.441623 5.015711 8.743266 8.518528 9.226570 8.629414 5.479625 4.043218 7.554111 1.769536 0.000000 5.666976 5.926506 5.355140 6.128069 6.063113 2.189609 7.139196 4.452173 7.289483 6.826036 5.243851 4.384558 7.174463 1.091782 3.501595 2.776797 6.028442 8.192133 8.147100 2.728870 4.749707 3.599779 5.884258 7.004950 8.122633 7.199321 4.175616 7.640067 6.862672 7.723517 7.070279 5.593918 4.069928 7.416429 1.772177 1.770760 0.000000 7.395765 7.383616 6.108170 5.898151 4.905586 2.194181 6.507285 5.433581 6.960532 8.815460 4.049893 4.372581 5.241051 3.501621 1.091607 2.778907 5.166176 7.165568 6.389617 2.710638 4.747894 3.574474 7.818748 8.180705 7.079136 7.175196 5.974664 7.808155 8.987960 9.314375 9.433041 3.557790 4.196649 4.855968 3.800789 3.775069 4.351286 0.000000 6.805073 6.511208 5.190462 5.240592 4.306467 2.189926 6.804099 4.236707 6.513876 8.262633 3.091754 3.047854 5.001650 2.786628 1.091183 3.497780 5.547092 6.952840 6.293721 2.751061 4.849841 3.670558 6.763673 7.337533 7.508434 7.290255 4.666163 7.323183 8.605681 8.798724 8.720773 2.673120 2.587223 4.736323 2.594427 3.112352 3.797060 1.773588 0.000000 8.011860 7.922932 6.722097 6.843741 5.966594 2.165127 7.906284 5.745919 8.069859 9.420565 4.833022 4.704200 6.566918 2.772673 1.092232 2.757672 6.567792 8.482229 7.805000 3.390692 5.861096 4.536602 8.127991 8.828479 8.595860 8.432842 6.002252 8.840050 9.611813 10.057969 9.872710 4.387028 4.136685 6.228110 3.132857 2.550835 3.771335 1.772176 1.770598 0.000000 7.942022 8.293117 7.411993 7.676513 7.133298 2.164423 7.882238 6.618313 8.748343 9.175909 6.287697 6.010188 7.788759 2.751397 2.754975 1.092563 6.567004 9.249546 8.812198 3.357607 5.753100 4.446885 8.516289 9.286085 8.629770 8.316810 6.718969 9.338739 9.083600 9.941490 9.657520 6.156451 5.651270 7.666514 3.757118 2.534253 3.094635 3.110553 3.755011 2.524772 0.000000 6.677563 7.279188 6.627915 6.955374 6.700821 2.203462 6.745008 6.063795 7.881425 7.788969 6.124194 5.794632 7.426432 2.784964 3.498037 1.091351 5.533851 8.467869 8.265099 2.686659 4.619172 3.476973 7.564483 8.268012 7.560193 7.051031 6.148161 8.325589 7.566218 8.579227 8.314957 6.270596 5.697024 7.532619 3.792133 3.123372 2.575843 3.786588 4.354170 3.763170 1.772283 0.000000 7.344078 7.810844 6.894427 6.880864 6.307997 2.203436 6.492003 6.385094 7.768039 8.574975 5.745194 5.792214 6.741155 3.499182 2.772468 1.091217 5.178451 8.088522 7.616640 2.685223 4.630002 3.476108 8.254042 8.704987 7.132526 7.053914 6.729036 8.398462 8.436330 9.211467 9.230695 5.632587 5.732927 6.632032 4.354605 3.772545 3.788027 2.567837 3.784668 3.094555 1.773617 1.776394 0.000000 5.232839 5.650035 4.799214 3.923599 3.593720 4.887252 2.132870 5.284294 4.022834 6.326340 4.263004 5.056699 3.363713 6.090791 5.165977 5.301932 1.083602 3.809938 3.484320 3.634794 2.158956 2.724194 6.601149 6.030244 2.486456 3.097206 6.165151 4.717315 6.367181 6.406372 7.305355 4.539640 5.830144 3.710747 6.193913 6.995646 6.273448 4.632586 5.279462 6.201058 6.318561 5.496691 4.799048 0.000000 5.187529 4.992032 4.639565 3.413152 3.888405 8.269370 3.165806 5.828136 2.137789 5.748084 5.300178 6.109794 3.385722 8.990818 8.426750 9.175391 4.001812 1.084086 2.167856 6.924066 4.768023 5.873489 6.018796 4.494587 2.978236 3.231388 6.755800 2.444003 6.253850 5.115586 6.600679 5.906753 7.174584 4.290007 8.602140 10.009905 9.127452 8.141530 8.010842 9.507455 10.173740 9.308556 8.937886 4.421767 0.000000 6.617198 6.294619 5.359014 3.921159 3.418881 7.669947 3.930209 6.126618 3.409182 7.555510 4.603323 5.819661 2.135085 8.640667 7.401792 8.562637 4.103946 2.169811 1.083296 6.539277 5.047299 5.743595 7.261464 6.095738 3.604960 4.587050 7.197317 4.290680 8.033778 7.161354 8.412429 4.752948 6.732721 2.469672 8.297241 9.524886 9.045412 6.902115 6.980601 8.416813 9.452622 8.966710 8.160416 3.901800 2.490385 0.000000 2.292914 3.119489 2.894402 2.953784 3.651514 4.648571 2.592956 3.547506 3.275972 3.453964 4.189242 4.147852 4.436827 5.123986 5.573301 5.335496 2.144694 4.108184 4.635761 3.241116 1.093411 2.119304 3.964354 3.758144 3.674785 2.355874 4.079372 3.403802 3.520778 3.861562 4.347775 5.033747 4.982773 5.236362 5.051821 6.205223 4.878534 5.649142 5.526795 6.580561 6.376182 5.101339 5.427193 3.105816 4.760524 5.534328 0.000000 1.017154 2.030737 2.752903 3.724951 4.800131 5.513135 4.626409 3.248957 4.180064 2.033827 5.076013 4.432925 5.943574 5.316487 6.605851 6.342542 4.433053 5.425449 6.208316 4.422803 3.294275 3.735007 2.342785 2.908021 5.676934 3.987851 3.178435 3.871597 2.349126 2.934077 2.468910 6.081767 5.109589 6.814276 5.033684 6.356075 4.807954 7.020259 6.413041 7.471735 7.230103 5.935898 6.784056 5.389200 6.024572 7.224060 2.311358 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.8474,-2.6081,.3336;2.0343,-2.1614,-1.0617;1.2036,-.9297,-1.3412;1.6369,.3705,-.9047;.7793,1.5026,-1.1232;-3.763,-.1601,.3309;2.0166,.8669,2.6087;-.0064,-1.0504,-1.9883;2.8793,.5908,-.2675;2.8601,-3.5863,.7585;-.4553,1.3209,-1.7838;-.8375,.0684,-2.2129;1.194,2.7915,-.6784;-4.0273,-1.3912,-.5631;-4.103,1.1479,-.424;-4.6253,-.2514,1.6262;.7044,.9694,2.2547;3.2475,1.8528,.1619;2.3988,2.9677,-.0513;-2.3728,-.1322,.7585;.0653,-.1239,1.6392;-1.2355,-.1162,1.2028;1.7818,-2.9483,-1.7857;3.0959,-1.9481,-1.2064;2.5431,1.6893,3.0765;2.5564,-.0648,2.4845;-.3294,-2.0256,-2.3366;3.551,-.2391,-.095;2.6211,-3.9422,1.7622;3.8384,-3.1005,.7981;2.9384,-4.4551,.0897;-1.0915,2.181,-1.9592;-1.7723,-.0607,-2.7455;.5404,3.6378,-.8597;-3.424,-1.3536,-1.4718;-5.0805,-1.4091,-.852;-3.8003,-2.3188,-.0339;-3.916,2.0248,.1986;-3.5136,1.2358,-1.338;-5.1607,1.1357,-.6962;-5.6777,-.2738,1.3336;-4.4025,-1.1609,2.1868;-4.4617,.6124,2.2726;.1608,1.8962,2.395;4.2141,1.9985,.6306;2.7111,3.9522,.2753;.6505,-1.0366,1.4978;.9325,-3.0484,.3954; 0.3759872 0.2155394 0.1915446 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= 640 RedAO= T EigKep= 1.71D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.75D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597452662037 -870.597452662 1 8.665047414690e+02 -5.586466584353e+03 2.055332109194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 1.6065 771.78 0.0124 0.000 77 80 -0.12819 78 80 0.36598 79 80 0.59143 -870.538415672 2 Singlet-A 1.6860 735.39 0.0106 0.000 77 80 0.15472 78 80 0.59975 79 80 -0.34019 3 Singlet-A 2.5968 477.46 0.1131 0.000 75 80 -0.26894 77 80 0.61739 79 80 0.17534 4 Singlet-A 2.8636 432.97 0.0527 0.000 74 80 -0.20070 75 80 0.59861 76 80 0.10703 77 80 0.27931 5 Singlet-A 3.1316 395.91 0.0399 0.000 74 80 -0.32250 75 80 -0.21017 76 80 0.58279 6 Singlet-A 3.6751 337.36 0.1845 0.000 70 80 0.10186 74 80 0.57236 75 80 0.13345 76 80 0.33413 79 82 -0.10221 7 Singlet-A 4.1014 302.30 0.0067 0.000 78 81 0.60784 79 81 0.34279 8 Singlet-A 4.2366 292.65 0.0509 0.000 77 81 -0.10330 77 82 -0.11921 78 81 -0.35284 79 81 0.56810 79 82 -0.10239 9 Singlet-A 4.2763 289.93 0.0002 0.000 73 80 0.70242 10 Singlet-A 4.4974 275.68 0.0077 0.000 77 81 0.46030 79 81 0.16284 79 82 0.49554 PT38430.700S Wed Nov 6 08:34:41 2024 -14.42230 -10.37403 -10.34931 -10.34465 -10.33727 -10.33235 -10.31940 -10.31478 -10.31415 -10.31346 -10.31181 -10.30879 -10.30518 -10.30369 -10.30140 -10.30135 -10.29789 -10.29770 -10.29289 -10.28272 -10.28166 -10.27902 -1.02632 -1.00254 -0.98179 -0.96364 -0.95155 -0.91012 -0.90541 -0.87030 -0.85922 -0.84008 -0.81009 -0.80872 -0.80822 -0.75770 -0.74806 -0.74281 -0.73995 -0.71896 -0.70244 -0.66903 -0.64557 -0.63592 -0.62286 -0.60740 -0.60263 -0.60028 -0.57626 -0.57004 -0.56619 -0.56509 -0.56313 -0.56275 -0.54760 -0.54421 -0.53338 -0.52820 -0.52663 -0.51465 -0.51392 -0.51049 -0.49968 -0.48987 -0.48803 -0.48758 -0.48507 -0.47969 -0.46835 -0.46739 -0.46382 -0.45953 -0.45136 -0.41765 -0.41218 -0.40183 -0.37850 -0.35412 -0.34790 -0.26689 -0.17549 -0.14942 -0.12909 -0.11351 -0.10640 -0.10240 -0.09734 -0.09431 -0.08376 -0.07735 -0.07339 -0.07181 -0.06649 -0.06009 -0.05538 -0.05145 -0.04857 -0.04704 -0.04529 -0.04361 -0.03860 -0.03648 -0.03313 -0.03117 -0.03058 -0.02176 -0.02066 -0.01811 -0.01401 -0.01224 -0.00951 -0.00477 -0.00031 0.00093 0.00447 0.01112 0.01220 0.01612 0.01909 0.02446 0.02549 0.02770 0.03191 0.03407 0.03780 0.03835 0.04304 0.04631 0.04943 0.05046 0.05254 0.05959 0.06236 0.06412 0.06808 0.07087 0.07192 0.07368 0.07624 0.08087 0.08474 0.08717 0.08836 0.09065 0.09267 0.09542 0.09766 0.09879 0.10228 0.10446 0.11000 0.11074 0.11492 0.11612 0.11858 0.11974 0.12247 0.12556 0.12678 0.12816 0.12893 0.13286 0.13564 0.13805 0.14132 0.14185 0.14605 0.14616 0.15008 0.15098 0.15424 0.15604 0.15725 0.16062 0.16188 0.16567 0.16723 0.17010 0.17054 0.17221 0.17660 0.18181 0.18327 0.18490 0.18535 0.18990 0.19306 0.19414 0.19491 0.19909 0.20452 0.20764 0.20855 0.21244 0.21482 0.22103 0.22548 0.22946 0.23329 0.23640 0.24370 0.24493 0.25306 0.25437 0.25904 0.26559 0.27520 0.28065 0.28864 0.29047 0.30246 0.30730 0.32776 0.34316 0.34456 0.35647 0.36218 0.37150 0.37393 0.37847 0.38573 0.39040 0.39620 0.40308 0.40968 0.41901 0.42277 0.42773 0.42950 0.43381 0.43946 0.44223 0.44573 0.45978 0.46556 0.46664 0.46901 0.47066 0.47635 0.48575 0.49709 0.50165 0.50306 0.50913 0.51011 0.51396 0.52163 0.52720 0.53388 0.53539 0.54398 0.54612 0.55137 0.55680 0.56286 0.56483 0.56748 0.57452 0.57771 0.58248 0.58574 0.58902 0.59186 0.59390 0.59566 0.59741 0.60263 0.60569 0.60834 0.61068 0.61535 0.61979 0.62541 0.62869 0.63064 0.63379 0.63824 0.64233 0.64599 0.65099 0.65374 0.66422 0.66559 0.66837 0.67366 0.67997 0.68177 0.68657 0.68948 0.69927 0.70561 0.71353 0.71982 0.72806 0.73539 0.73807 0.74355 0.75060 0.75314 0.76278 0.77310 0.77951 0.78748 0.79177 0.79541 0.80552 0.81685 0.82973 0.83580 0.84022 0.84692 0.86500 0.87460 0.87951 0.88929 0.89812 0.90722 0.91348 0.92084 0.92739 0.93031 0.93567 0.94598 0.95119 0.95644 0.96738 0.97609 0.98273 0.99215 0.99829 1.00493 1.02014 1.02864 1.03207 1.03496 1.04494 1.05662 1.06509 1.07379 1.08710 1.10378 1.11921 1.12238 1.13556 1.14453 1.14874 1.16752 1.18129 1.20109 1.22963 1.23927 1.24813 1.26476 1.28162 1.29587 1.31378 1.32391 1.33096 1.34008 1.34360 1.34744 1.35085 1.35507 1.36838 1.36900 1.37718 1.38247 1.38641 1.39360 1.40041 1.40655 1.41338 1.41880 1.43134 1.43947 1.44737 1.45285 1.45781 1.46383 1.47435 1.47943 1.48170 1.48380 1.49208 1.49657 1.50350 1.50852 1.50981 1.51339 1.52068 1.52702 1.53637 1.54049 1.54838 1.55435 1.55935 1.56282 1.57205 1.58296 1.59178 1.59292 1.60086 1.61815 1.62340 1.63274 1.63616 1.64188 1.64592 1.65288 1.65654 1.66141 1.67003 1.67573 1.68360 1.68677 1.69251 1.70502 1.70888 1.72256 1.72573 1.74017 1.74708 1.74856 1.76283 1.77102 1.78961 1.79400 1.80244 1.80819 1.81228 1.82240 1.82572 1.83953 1.84343 1.85499 1.85839 1.85948 1.87399 1.87945 1.88423 1.89193 1.89593 1.90824 1.91810 1.92189 1.94469 1.95165 1.98209 1.98705 1.99509 1.99799 2.00844 2.01075 2.02043 2.02977 2.04148 2.05562 2.06041 2.07150 2.07987 2.09092 2.09131 2.09568 2.10973 2.12244 2.12772 2.13313 2.15825 2.18236 2.18816 2.20820 2.22790 2.25868 2.26621 2.27962 2.28306 2.31130 2.31669 2.32476 2.32878 2.33642 2.34298 2.35466 2.37057 2.37688 2.38201 2.39696 2.40606 2.40929 2.41804 2.42301 2.42535 2.43730 2.43982 2.44126 2.44609 2.45340 2.47883 2.48403 2.49197 2.50543 2.51175 2.51833 2.52089 2.52820 2.54147 2.54552 2.57388 2.57523 2.59245 2.59741 2.60440 2.60948 2.61644 2.63246 2.63528 2.64341 2.64746 2.65567 2.65828 2.66233 2.67525 2.67978 2.68417 2.68877 2.70539 2.71228 2.72214 2.72514 2.73683 2.74771 2.75687 2.76473 2.76766 2.78304 2.78755 2.78902 2.80415 2.80565 2.81848 2.82778 2.83787 2.84010 2.85342 2.86939 2.87990 2.89201 2.90188 2.91036 2.91711 2.92607 2.93150 2.94177 2.97248 2.98782 2.99414 3.01423 3.02236 3.05607 3.07990 3.08737 3.09578 3.09698 3.10926 3.13259 3.16619 3.17973 3.21931 3.25720 3.29622 3.30352 3.32944 3.37568 3.39746 3.40541 3.42444 3.46570 3.48788 3.49898 3.50496 3.52767 3.55188 3.59605 3.62050 3.65741 3.67546 3.68223 3.68622 3.70703 3.71352 3.71638 3.71899 3.72460 3.74884 3.77056 3.87479 3.92071 3.92753 3.95283 4.01135 4.09761 4.11639 4.15802 4.17154 4.18491 4.23981 4.26722 4.31318 4.65624 4.70601 4.71813 4.75448 23.39366 23.49638 23.67045 23.71494 23.74532 23.77656 23.82467 23.83300 23.84464 23.85444 23.85564 23.86291 23.88701 23.90477 23.91973 23.99634 24.00416 24.01566 24.06398 24.07356 24.99411 35.46418 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 45 46 47 48 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 H H H H -0.262657 -0.588708 0.507217 0.403559 0.167834 0.327992 -0.253496 -0.284414 -0.596266 -0.310761 -0.122705 0.004074 0.027588 -0.558989 -0.498771 -0.499982 -0.331223 -0.420578 -0.346691 0.296329 -0.108196 0.176745 0.162044 0.151635 0.192591 0.197342 0.135950 0.145905 0.153829 0.149332 0.140447 0.140463 0.143225 0.141371 0.136925 0.171007 0.166000 0.164893 0.136150 0.172338 0.175853 0.169597 0.168337 0.166555 0.161588 0.154679 0.245203 0.228842 1.00000 -0.3813 0.0710 2.6637 2.6918 -83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044 18.9513 -2.6374 -16.3139 0.8441 9.0961 4.7044 -60.5269 -8.7566 26.3999 34.2232 -2.9621 32.6404 2.3138 0.0380 8.5673 14.1878 -4390.7164 -2134.4789 -1574.8785 24.3731 55.8715 -22.2384 1.1555 85.1531 44.5914 -1145.5898 -1065.4690 -628.1156 34.4892 43.4714 2.2530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Electronic spectrum terbinafineCONF290 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.5974527 RMSD=2.477e-09 PG=C01 [X(C21H26N1)] 0 0.8117606466 -2.5495931458 1.6947176594 0 1.8141132296 -2.4384269953 0.615708801 0 1.5225695799 -1.2405559002 -0.2591565046 0 1.8800122087 0.0877788222 0.1609203465 0 1.5142841712 1.2043592384 -0.6663917435 0 -3.2955145242 0.250368818 -1.8772664012 0 0.3531914906 1.3203776381 3.1415870482 0 0.8698346208 -1.4106141751 -1.460154473 0 2.5832481352 0.3500166342 1.3587268099 0 1.2193225125 -3.4824747545 2.7561751789 0 0.8375640227 0.9738279229 -1.883989479 0 0.5265686229 -0.3103266803 -2.2752787697 0 1.8499753064 2.5249834747 -0.2487818233 0 -3.2511627226 -1.1248558646 -2.5783330643 0 -2.9121900041 1.3802569086 -2.8634225806 0 -4.7262244241 0.5131711043 -1.3169783311 0 -0.5017402478 1.4399434961 2.0868524641 0 2.8843801973 1.6446276938 1.7409227419 0 2.5198064166 2.7449681201 0.9254121712 0 -2.3930068404 0.2680135901 -0.7364250122 0 -0.8896272951 0.2885423061 1.3752828361 0 -1.7078787305 0.2967597673 0.2738477143 0 1.8581927373 -3.3449758234 -0.0034953584 0 2.7981549394 -2.3427034301 1.0803520397 0 0.6796177559 2.1841074613 3.7069881478 0 0.6859745871 0.3465104626 3.4818783177 0 0.6148775004 -2.4117346493 -1.7908899943 0 2.8796079798 -0.46894366 1.9999448224 0 0.406679367 -3.588199308 3.4771105333 0 2.0855369866 -3.0746323271 3.283521316 0 1.4871129177 -4.4811497418 2.3833258006 0 0.5773724714 1.8189383702 -2.5112463476 0 0.0335526049 -0.4837341069 -3.2244559777 0 1.5762331896 3.3566275603 -0.8888873545 0 -2.2538304916 -1.3348927875 -2.9685996081 0 -3.9535754621 -1.1273293115 -3.4147414842 0 -3.5312111018 -1.9264671741 -1.8920537494 0 -2.9369352248 2.3567735131 -2.3761764359 0 -1.9137099349 1.2190691918 -3.2729788068 0 -3.6262773347 1.3874164074 -3.6898596519 0 -5.4267901958 0.5054513544 -2.1553349031 0 -5.0235305923 -0.2635782701 -0.6103551727 0 -4.7855822489 1.4840031793 -0.8222908019 0 -0.8472557159 2.4128931889 1.7579433412 0 3.4415347278 1.8177070788 2.6546323641 0 2.7798290671 3.7511384692 1.2312533608 0 -0.5068879717 -0.6740430535 1.7252650181 0 -0.0499023857 -2.8954662302 1.2793741864 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.8118,-2.5496,1.6947;1.8141,-2.4384,.6157;1.5226,-1.2406,-.2592;1.88,.0878,.1609;1.5143,1.2044,-.6664;-3.2955,.2504,-1.8773;.3532,1.3204,3.1416;.8698,-1.4106,-1.4602;2.5832,.35,1.3587;1.2193,-3.4825,2.7562;.8376,.9738,-1.884;.5266,-.3103,-2.2753;1.85,2.525,-.2488;-3.2512,-1.1249,-2.5783;-2.9122,1.3803,-2.8634;-4.7262,.5132,-1.317;-.5017,1.4399,2.0869;2.8844,1.6446,1.7409;2.5198,2.745,.9254;-2.393,.268,-.7364;-.8896,.2885,1.3753;-1.7079,.2968,.2738;1.8582,-3.345,-.0035;2.7982,-2.3427,1.0804;.6796,2.1841,3.707;.686,.3465,3.4819;.6149,-2.4117,-1.7909;2.8796,-.4689,1.9999;.4067,-3.5882,3.4771;2.0855,-3.0746,3.2835;1.4871,-4.4812,2.3833;.5774,1.8189,-2.5112;.0336,-.4837,-3.2245;1.5762,3.3566,-.8889;-2.2538,-1.3349,-2.9686;-3.9536,-1.1273,-3.4147;-3.5312,-1.9265,-1.8921;-2.9369,2.3568,-2.3762;-1.9137,1.2191,-3.273;-3.6263,1.3874,-3.6899;-5.4268,.5055,-2.1553;-5.0235,-.2636,-.6104;-4.7856,1.484,-.8223;-.8473,2.4129,1.7579;3.4415,1.8177,2.6546;2.7798,3.7511,1.2313;-.5069,-.674,1.7253;-.0499,-2.8955,1.2794; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbinafine CONF290 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 1224 A 1092 A 1092 1562 1224 79 79 1794.0900282129 48 48 48 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 -0.0577471849 0.000000 1.476932 0.000000 2.456919 1.511715 0.000000 3.232557 2.567663 1.438299 0.000000 4.490048 3.873444 2.478612 1.436995 0.000000 6.121157 6.289105 5.296704 5.564775 5.050790 0.000000 4.156969 4.758463 4.414848 3.568593 3.982750 6.296576 0.000000 3.354678 2.501454 1.377454 2.427658 2.807750 4.503663 5.375989 0.000000 3.414498 2.986480 2.504497 1.413524 2.444113 6.711291 3.015517 3.739211 0.000000 1.470737 2.454671 3.769666 4.463022 5.810971 7.469046 4.895520 4.710858 4.301296 0.000000 5.022181 4.341155 2.830691 2.460373 1.411963 4.195924 5.060744 2.422033 3.735206 6.444804 0.000000 4.566894 3.813711 2.433535 2.815202 2.420408 3.883441 5.659655 1.411698 4.227527 5.988152 1.377998 0.000000 5.532306 5.038261 3.779760 2.471583 1.425179 5.856782 3.896927 4.232851 2.802187 6.746632 2.470823 3.727879 0.000000 6.065986 6.130611 5.308530 5.941628 5.638284 1.544249 7.189438 4.279556 7.191386 7.348509 4.648040 3.876410 6.691020 0.000000 7.077300 7.001760 5.772171 5.812259 4.944852 1.547930 6.835674 4.905286 7.006267 8.502672 3.896810 3.876731 5.552023 2.543967 0.000000 7.008574 7.431233 6.575863 6.782883 6.312286 1.558820 6.806677 5.919234 7.785525 8.240467 5.611546 5.402622 6.959514 2.539676 2.536543 0.000000 4.218466 4.750705 4.097153 3.348180 3.420557 4.993446 1.362963 4.752700 3.351904 5.257400 4.216466 4.811346 3.487559 5.991784 5.506274 5.503748 0.000000 4.678608 4.368399 3.765518 2.434942 2.804668 7.295639 2.910999 4.862077 1.383030 5.485466 4.216565 5.050841 2.409138 7.998181 7.407436 8.279629 3.409894 0.000000 5.616194 5.240373 4.275756 2.838034 2.432774 6.920693 3.411028 5.067761 2.434662 6.619970 3.722850 4.853066 1.369598 7.781764 6.761974 7.906592 3.490240 1.417293 0.000000 4.911201 5.181983 4.223187 4.369943 4.018528 1.454768 4.867037 3.740015 5.399954 6.270035 3.500238 3.350592 4.830591 2.463563 2.455760 2.416826 3.594608 5.990253 5.747412 0.000000 3.324421 3.914528 3.290627 3.030823 3.284196 4.045841 2.393557 3.744669 3.473459 4.535979 3.751755 3.961168 3.891616 4.817221 4.821745 4.692356 1.408017 4.026884 4.226186 2.592273 0.000000 4.058224 4.472420 3.617075 3.595746 3.477085 2.673954 3.676919 3.544925 4.426462 5.386378 3.404991 3.443741 4.230419 3.540855 3.530835 3.418768 2.459395 5.005787 4.928649 1.221015 1.372138 0.000000 2.147459 1.098721 2.146297 3.436759 4.610223 6.557303 5.824268 2.615428 4.004288 2.835991 4.819752 4.017875 5.875088 6.137119 7.298189 7.743713 5.730121 5.384440 6.195807 5.627040 4.759622 5.104510 0.000000 2.089500 1.092426 2.153168 2.756009 4.157053 7.252885 4.862582 3.322858 2.715588 2.569080 4.861133 4.533312 5.134201 7.173798 7.875394 8.397589 5.119645 4.042598 5.097635 6.088077 4.539843 5.284085 1.750087 0.000000 5.145349 5.675466 5.307466 4.290704 4.558840 7.122143 1.082710 6.297426 3.535821 5.771090 5.722653 6.483297 4.139330 8.118222 7.531106 7.566730 2.138744 3.002903 3.382015 5.732047 3.390066 4.587883 6.762210 5.646188 0.000000 3.405463 4.152529 4.148977 3.538563 4.316265 6.676970 1.083956 5.248331 2.847355 3.933476 5.404539 5.796698 4.474200 7.375102 7.367378 7.235240 2.133626 3.090149 3.956142 5.223061 2.631278 4.003057 5.210470 4.178577 1.851345 0.000000 3.493884 2.688977 2.131143 3.414337 3.892244 4.731323 6.190838 1.084726 4.628373 4.710376 3.394155 2.158320 5.317401 4.149987 5.288642 6.107949 5.578454 5.837672 6.131773 4.164170 4.424893 4.122412 2.368871 3.607700 7.166074 5.951055 0.000000 2.949281 2.632537 2.745993 2.165905 3.431239 7.326822 3.299666 4.110744 1.081520 3.522755 4.619143 4.882570 3.883364 7.679661 7.785680 8.355550 3.883931 2.129389 3.407830 5.985925 3.895012 4.960922 3.650839 2.088842 3.846119 2.770040 4.824300 0.000000 2.102313 3.389759 4.551520 5.165331 6.431486 7.557129 4.920322 5.415993 4.973384 1.091473 7.052599 6.621843 7.303176 7.491079 8.712222 8.133341 5.295306 6.044487 7.147411 6.361014 4.596435 5.461241 3.778977 3.607612 5.783326 3.944613 5.401782 4.245839 0.000000 2.102967 2.756021 4.028813 4.449014 5.851317 8.163644 4.726233 5.171977 3.959895 1.093049 6.682113 6.400939 6.624828 8.163537 9.088907 8.968669 5.339234 5.028834 6.294205 6.884083 4.878926 5.900375 3.305942 2.428477 5.459879 3.701667 5.324652 3.011267 1.766293 0.000000 2.158980 2.721050 4.181557 5.095936 6.451862 7.963256 5.959736 4.957980 5.058803 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5.943574 5.316487 6.605851 6.342542 4.433053 5.425449 6.208316 4.422803 3.294275 3.735007 2.342785 2.908021 5.676934 3.987851 3.178435 3.871597 2.349126 2.934077 2.468910 6.081767 5.109589 6.814276 5.033684 6.356075 4.807954 7.020259 6.413041 7.471735 7.230103 5.935898 6.784056 5.389200 6.024572 7.224060 2.311358 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.8474,-2.6081,.3336;2.0343,-2.1614,-1.0617;1.2036,-.9297,-1.3412;1.6369,.3705,-.9047;.7793,1.5026,-1.1232;-3.763,-.1601,.3309;2.0166,.8669,2.6087;-.0064,-1.0504,-1.9883;2.8793,.5908,-.2675;2.8601,-3.5863,.7585;-.4553,1.3209,-1.7838;-.8375,.0684,-2.2129;1.194,2.7915,-.6784;-4.0273,-1.3912,-.5631;-4.103,1.1479,-.424;-4.6253,-.2514,1.6262;.7044,.9694,2.2547;3.2475,1.8528,.1619;2.3988,2.9677,-.0513;-2.3728,-.1322,.7585;.0653,-.1239,1.6392;-1.2355,-.1162,1.2028;1.7818,-2.9483,-1.7857;3.0959,-1.9481,-1.2064;2.5431,1.6893,3.0765;2.5564,-.0648,2.4845;-.3294,-2.0256,-2.3366;3.551,-.2391,-.095;2.6211,-3.9422,1.7622;3.8384,-3.1005,.7981;2.9384,-4.4551,.0897;-1.0915,2.181,-1.9592;-1.7723,-.0607,-2.7455;.5404,3.6378,-.8597;-3.424,-1.3536,-1.4718;-5.0805,-1.4091,-.852;-3.8003,-2.3188,-.0339;-3.916,2.0248,.1986;-3.5136,1.2358,-1.338;-5.1607,1.1357,-.6962;-5.6777,-.2738,1.3336;-4.4025,-1.1609,2.1868;-4.4617,.6124,2.2726;.1608,1.8962,2.395;4.2141,1.9985,.6306;2.7111,3.9522,.2753;.6505,-1.0366,1.4978;.9325,-3.0484,.3954; 0.3759872 0.2155394 0.1915446 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= 1092 RedAO= T EigKep= 1.11D-06 NBF= 1092 NBsUse= 1084 1.00D-06 EigRej= 9.39D-07 NBFU= 1084 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= 1217 1217 1217 1217 1217 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.604679799681 -870.630244572457 -0.025564772775 -870.656185242618 -0.025940670162 -870.656287866001 -0.000102623383 -870.656308453534 -0.000020587533 -870.656317730771 -0.000009277237 -870.656318348713 -0.000000617942 -870.656318424279 -0.000000075566 -870.656318431931 -0.000000007652 -870.656318433198 -0.000000001267 -870.656318433387 -0.000000000189 -870.656318433273 0.000000000114 -870.656318433 12 8.662648926581e+02 -5.586509906612e+03 2.055556414492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. 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0.79782 0.80669 0.81247 0.81531 0.82207 0.82857 0.83189 0.84189 0.84243 0.85035 0.85615 0.86409 0.86594 0.86924 0.87207 0.87772 0.88283 0.89052 0.89343 0.89892 0.90587 0.91693 0.91886 0.92430 0.93153 0.93559 0.93889 0.94460 0.95001 0.96131 0.96390 0.96688 0.97241 0.97893 0.98391 0.98688 0.98802 0.98904 0.99396 0.99942 1.00322 1.00572 1.00705 1.01688 1.02351 1.02995 1.03452 1.03910 1.04286 1.05179 1.05312 1.05629 1.06182 1.06841 1.07354 1.07874 1.08087 1.08880 1.09051 1.09592 1.09978 1.10570 1.10789 1.10958 1.11288 1.11452 1.12145 1.12425 1.12962 1.13137 1.13481 1.13953 1.14296 1.14534 1.15109 1.15527 1.15981 1.16662 1.17091 1.17551 1.17870 1.18074 1.18529 1.19575 1.20008 1.20350 1.20720 1.21226 1.21802 1.22270 1.22508 1.23048 1.23283 1.24120 1.24433 1.24904 1.25002 1.25513 1.25832 1.26080 1.26811 1.27006 1.27651 1.28452 1.28566 1.28929 1.29619 1.29803 1.30288 1.30750 1.31195 1.31500 1.32390 1.32502 1.33201 1.33447 1.34174 1.34557 1.34850 1.35249 1.35574 1.36084 1.36429 1.37293 1.37450 1.37956 1.38642 1.39211 1.39895 1.40172 1.40293 1.40627 1.41014 1.41404 1.41765 1.42141 1.43265 1.43936 1.44636 1.44709 1.44876 1.45119 1.45621 1.45983 1.46494 1.47170 1.48510 1.48572 1.49307 1.50127 1.50224 1.51372 1.51779 1.52078 1.53126 1.54019 1.54961 1.55855 1.56004 1.56605 1.57640 1.58199 1.58627 1.59166 1.59861 1.60083 1.60913 1.61395 1.63012 1.63259 1.64659 1.65119 1.66626 1.66646 1.67753 1.68045 1.69400 1.69844 1.71364 1.71873 1.72367 1.73203 1.73867 1.74789 1.75610 1.76116 1.76770 1.77292 1.77925 1.79492 1.80528 1.81369 1.82057 1.82633 1.82929 1.84025 1.84495 1.84995 1.85916 1.87031 1.87612 1.88025 1.88798 1.89760 1.89998 1.90694 1.91565 1.92387 1.92975 1.93410 1.94979 1.95075 1.95624 1.97155 1.97496 1.98077 1.98962 1.99255 1.99678 2.00601 2.01670 2.02596 2.02988 2.03321 2.03869 2.04332 2.04825 2.06084 2.06742 2.08135 2.09638 2.10535 2.11207 2.12022 2.14423 2.15324 2.16672 2.18242 2.18982 2.20474 2.20576 2.21809 2.22162 2.24893 2.25837 2.28340 2.29567 2.30005 2.31003 2.32110 2.33316 2.33793 2.33988 2.35136 2.35776 2.38809 2.39442 2.40342 2.41100 2.42396 2.44744 2.45803 2.47445 2.47884 2.52308 2.52598 2.53343 2.54086 2.54761 2.55094 2.55953 2.57761 2.58198 2.58387 2.59552 2.60981 2.61643 2.62205 2.63389 2.64142 2.65680 2.67274 2.67877 2.68429 2.69279 2.69646 2.69969 2.70388 2.71472 2.72452 2.72940 2.73513 2.73927 2.75433 2.75521 2.75798 2.76773 2.77185 2.78072 2.78678 2.79020 2.79515 2.80104 2.80616 2.81437 2.81635 2.82565 2.83073 2.83454 2.83915 2.84277 2.84382 2.84819 2.85768 2.86428 2.87758 2.88727 2.89096 2.89362 2.89827 2.90790 2.91193 2.91949 2.93247 2.94218 2.94511 2.95517 2.96740 2.97061 2.97649 2.98186 2.98334 2.99513 2.99697 3.00900 3.01954 3.02237 3.02778 3.03613 3.03982 3.04546 3.05370 3.06188 3.06555 3.07288 3.07916 3.08504 3.09312 3.09552 3.10143 3.11781 3.12540 3.12618 3.13014 3.13204 3.14158 3.14397 3.15655 3.15978 3.16114 3.16530 3.16907 3.17541 3.18354 3.19004 3.19323 3.20041 3.20859 3.21284 3.21773 3.22149 3.22880 3.23597 3.24031 3.24868 3.25662 3.26394 3.27526 3.27889 3.28319 3.28648 3.29324 3.29526 3.30718 3.31619 3.32113 3.32483 3.33407 3.34459 3.34670 3.35680 3.36186 3.37610 3.37867 3.38748 3.39267 3.39792 3.41066 3.41450 3.42387 3.43292 3.44501 3.45404 3.45759 3.46892 3.47574 3.48519 3.49038 3.50124 3.50507 3.51600 3.52462 3.53093 3.53977 3.54678 3.55315 3.56350 3.57684 3.58235 3.59401 3.59974 3.61313 3.61959 3.62359 3.63758 3.64976 3.65414 3.66417 3.67488 3.69057 3.70164 3.71058 3.71958 3.72243 3.72943 3.73489 3.74333 3.75946 3.76625 3.78158 3.79501 3.80244 3.81745 3.82021 3.83278 3.84526 3.85818 3.87715 3.88291 3.88807 3.90639 3.91624 3.93337 3.93611 3.94468 3.95068 3.96026 3.99815 4.01499 4.02206 4.02933 4.04599 4.05361 4.07583 4.08180 4.09972 4.11474 4.12102 4.13599 4.13775 4.14821 4.15888 4.16748 4.17000 4.18153 4.19027 4.19064 4.19979 4.20276 4.20549 4.21030 4.22099 4.22592 4.23118 4.23677 4.23901 4.24491 4.24764 4.25293 4.26535 4.26718 4.27289 4.27733 4.28688 4.29062 4.29561 4.30376 4.30919 4.31327 4.32536 4.33119 4.34284 4.35287 4.35332 4.35552 4.36188 4.36722 4.38448 4.38841 4.40092 4.40586 4.41174 4.41808 4.42676 4.43993 4.44151 4.45272 4.46875 4.47226 4.47657 4.48083 4.48480 4.48732 4.49534 4.50529 4.50694 4.52516 4.54456 4.56094 4.57025 4.58076 4.59638 4.60886 4.61646 4.62141 4.63953 4.64827 4.65158 4.66583 4.66622 4.69407 4.69709 4.70197 4.71632 4.74096 4.74917 4.77523 4.78217 4.80513 4.82037 4.85931 4.87529 4.88423 4.89213 4.89468 4.93343 4.94550 4.98144 4.99462 5.04989 5.10933 5.14787 5.20280 5.25035 5.32968 5.34423 5.34968 5.37373 5.39287 5.48650 5.52294 5.53705 5.64651 5.67625 5.68909 5.69526 5.69781 5.70230 5.71375 5.72620 5.73300 5.75629 5.76540 5.77932 5.78605 5.79976 5.82249 5.83691 5.86711 5.89178 5.93993 6.00392 6.01309 6.02958 6.09614 6.11323 6.15600 6.26838 6.43047 6.47681 6.94560 6.97369 6.98352 7.00968 7.02721 7.03289 7.05215 7.05342 7.06119 7.06777 7.07061 7.08846 7.10554 7.11286 7.13478 7.14361 7.14487 7.17171 7.18591 7.19181 7.19245 7.19963 7.20416 7.20846 7.20974 7.22246 7.22568 7.23906 7.24770 7.26597 7.27450 7.29515 7.31390 7.33230 7.34264 7.34724 7.36026 7.36682 7.38273 7.39806 7.41614 7.42378 7.44498 7.45533 7.46111 7.48050 7.48577 7.48974 7.49342 7.50419 7.52731 7.53029 7.53494 7.55934 7.56611 7.59711 7.60506 7.64500 7.67587 7.67914 7.71332 7.72026 7.74209 7.75749 7.78516 7.80428 7.81356 7.81945 7.82411 7.84543 7.85713 7.87486 7.88391 7.88715 7.89745 7.90146 7.90657 7.90946 7.92775 7.93663 8.02667 8.04885 8.08225 8.09232 8.09723 8.12194 8.13885 8.19317 8.22182 8.22691 8.22858 8.24527 8.30722 8.32489 8.33680 8.36094 8.37516 8.42726 8.54600 8.60670 8.61155 8.61346 8.85446 9.20225 9.31066 10.39185 10.46219 10.59548 11.13126 11.14823 23.86775 23.96701 24.23022 24.24840 24.27780 24.28246 24.29476 24.36218 24.39371 24.68156 24.71334 24.82294 25.00359 25.14686 25.29624 25.31015 25.34222 25.50801 25.56576 25.69227 26.90417 35.85510 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 45 46 47 48 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 H H H H -0.739161 -0.252108 0.244616 0.036357 0.531223 -0.628115 -0.432724 -0.356001 -0.408071 -0.131966 -0.161197 0.073951 -0.175674 -0.469325 -0.430103 -0.388801 -0.098907 -0.322587 -0.153392 0.212587 0.383227 0.428222 0.139493 0.158603 0.182629 0.202061 0.147274 0.145264 0.148421 0.151554 0.137027 0.149788 0.134443 0.147703 0.157691 0.161342 0.173316 0.173706 0.160603 0.165951 0.172971 0.177423 0.176528 0.144123 0.149837 0.155678 0.203037 0.221484 1.00000 -0.3963 0.0992 2.6466 2.6780 -83.5666 -105.4688 -118.6374 0.9647 8.8402 4.5864 18.9910 -2.9112 -16.0798 0.9647 8.8402 4.5864 -61.5430 -8.7881 26.0282 33.9837 -2.7625 32.4078 2.4751 0.3265 8.2952 13.8034 -4382.8719 -2135.7417 -1569.3327 25.6944 51.4510 -21.6838 0.7757 83.8094 44.3588 -1142.9627 -1062.3118 -627.6302 33.3369 42.3012 2.5608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Single Point terbinafine CONF290 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6563184 RMSD=4.549e-09 Dipole=-0.6914165,0.280326,0.7439177 Quadrupole=-0.6801801,-1.4072932,2.0874733,0.5328194,14.9733621,0.9660331 PG=C01 [X(C21H26N1)] 0 0.8117606466 -2.5495931458 1.6947176594 0 1.8141132296 -2.4384269953 0.615708801 0 1.5225695799 -1.2405559002 -0.2591565046 0 1.8800122087 0.0877788222 0.1609203465 0 1.5142841712 1.2043592384 -0.6663917435 0 -3.2955145242 0.250368818 -1.8772664012 0 0.3531914906 1.3203776381 3.1415870482 0 0.8698346208 -1.4106141751 -1.460154473 0 2.5832481352 0.3500166342 1.3587268099 0 1.2193225125 -3.4824747545 2.7561751789 0 0.8375640227 0.9738279229 -1.883989479 0 0.5265686229 -0.3103266803 -2.2752787697 0 1.8499753064 2.5249834747 -0.2487818233 0 -3.2511627226 -1.1248558646 -2.5783330643 0 -2.9121900041 1.3802569086 -2.8634225806 0 -4.7262244241 0.5131711043 -1.3169783311 0 -0.5017402478 1.4399434961 2.0868524641 0 2.8843801973 1.6446276938 1.7409227419 0 2.5198064166 2.7449681201 0.9254121712 0 -2.3930068404 0.2680135901 -0.7364250122 0 -0.8896272951 0.2885423061 1.3752828361 0 -1.7078787305 0.2967597673 0.2738477143 0 1.8581927373 -3.3449758234 -0.0034953584 0 2.7981549394 -2.3427034301 1.0803520397 0 0.6796177559 2.1841074613 3.7069881478 0 0.6859745871 0.3465104626 3.4818783177 0 0.6148775004 -2.4117346493 -1.7908899943 0 2.8796079798 -0.46894366 1.9999448224 0 0.406679367 -3.588199308 3.4771105333 0 2.0855369866 -3.0746323271 3.283521316 0 1.4871129177 -4.4811497418 2.3833258006 0 0.5773724714 1.8189383702 -2.5112463476 0 0.0335526049 -0.4837341069 -3.2244559777 0 1.5762331896 3.3566275603 -0.8888873545 0 -2.2538304916 -1.3348927875 -2.9685996081 0 -3.9535754621 -1.1273293115 -3.4147414842 0 -3.5312111018 -1.9264671741 -1.8920537494 0 -2.9369352248 2.3567735131 -2.3761764359 0 -1.9137099349 1.2190691918 -3.2729788068 0 -3.6262773347 1.3874164074 -3.6898596519 0 -5.4267901958 0.5054513544 -2.1553349031 0 -5.0235305923 -0.2635782701 -0.6103551727 0 -4.7855822489 1.4840031793 -0.8222908019 0 -0.8472557159 2.4128931889 1.7579433412 0 3.4415347278 1.8177070788 2.6546323641 0 2.7798290671 3.7511384692 1.2312533608 0 -0.5068879717 -0.6740430535 1.7252650181 0 -0.0499023857 -2.8954662302 1.2793741864