Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF105 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:1.148,-2.8001,-1.0824;1.6777,-2.6722,.2661;1.311,-1.3372,.8579;1.912,-.1319,.3836;1.4728,1.1185,.9053;-3.5939,.2655,.584;1.54,.8967,-2.9571;.3614,-1.2591,1.8397;2.9255,-.1241,-.5892;-.2713,-3.0967,-1.1098;.4949,1.1464,1.9179;-.0435,-.022,2.3798;2.0429,2.3215,.4094;-4.7739,.495,-.3835;-3.763,1.1497,1.8267;-3.5193,-1.2151,.9739;.4676,.4499,-2.2448;3.4655,1.0618,-1.05;3.0248,2.2981,-.5383;-2.3892,.65,-.132;-.3424,1.3539,-1.5597;-1.4259,.9785,-.7978;2.764,-2.7806,.2268;1.3207,-3.4661,.9379;2.1626,.2111,-3.5141;1.7373,1.9524,-3.0879;-.0877,-2.1698,2.217;3.2844,-1.0555,-1.0029;-.5928,-3.2582,-2.1382;-.8414,-2.2524,-.716;-.5532,-3.9825,-.5249;.1834,2.0981,2.3297;-.7751,-.0047,3.1771;1.7107,3.2645,.8264;-4.8556,1.5402,-.6779;-5.698,.2114,.1212;-4.6804,-.1123,-1.2829;-2.94,1.0152,2.5276;-3.8206,2.2051,1.5634;-4.6865,.8789,2.3386;-3.4104,-1.8534,.0974;-2.6824,-1.4087,1.6439;-4.4364,-1.5035,1.4877;.3005,-.6141,-2.1389;4.2765,1.0366,-1.767;3.4733,3.2181,-.8883;-.1372,2.4169,-1.6538;1.65,-3.5305,-1.5686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517851/Gau-1209741.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517851/" 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 CONF105 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 30 33 2 10 44 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 44 38 1.4544 1.4502 2.5716 1.0108 1.5056 1.0924 1.0996 1.4279 1.3682 1.4243 1.4049 1.408 1.4206 1.5431 1.5345 1.5328 1.4532 1.3628 1.0807 1.0819 1.4093 1.0832 1.3821 1.0805 1.0895 1.0922 1.0983 1.3669 1.0827 1.0822 1.3649 1.0833 1.089 1.0904 1.0893 1.0893 1.0892 1.0901 1.0898 1.0895 1.0901 1.3937 1.0822 1.4087 1.0827 1.0817 1.2162 1.3767 1.0867 2.452 2.4797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 10 10 44 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 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 10 12 15 1 1 17 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 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 30 33 38 44 44 44 10 44 48 44 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 28 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 44 38 33 17 30 30 113.074 115.2209 109.1876 80.9962 109.2216 125.4697 110.7176 108.6661 112.6253 110.1392 108.7222 105.8539 121.0248 120.1148 118.8346 119.3181 122.571 118.1105 119.6712 119.4639 120.8585 109.7404 109.8932 106.5982 110.8562 109.7481 109.9122 120.9842 121.7792 116.8468 121.6382 119.3184 119.0424 121.1663 119.9933 118.8324 109.6935 110.2444 113.958 107.5104 107.8968 107.3044 119.9757 119.396 120.6258 120.5081 119.3761 120.1086 121.1019 118.6703 120.1852 111.6935 108.6175 111.6652 108.1261 108.557 108.0557 111.5062 111.62 109.2937 108.3709 107.8949 108.0233 111.4773 111.4367 109.5484 108.2835 107.9514 108.0169 120.1079 119.6678 119.9888 120.6436 119.5686 119.6836 119.4917 120.5537 119.9502 123.5409 118.826 117.5968 93.6784 113.8134 151.512 145.5969 49.2413 141.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 A90 A91 6 20 6 20 20 22 20 22 22 21 22 21 8 1 8 1 -1 -1 -2 -2 183.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2724 178.0836 179.6052 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 10 10 10 44 44 44 48 48 48 2 2 2 44 44 44 48 48 48 2 2 10 10 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 3 3 27 27 4 4 28 28 1 29 31 5 5 32 32 8 11 5 5 34 34 6 39 40 7 7 44 44 7 7 21 21 9 9 45 45 10 10 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 30 30 33 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 44 44 44 44 44 44 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 12 12 12 12 18 18 18 18 30 30 30 12 12 12 12 33 33 19 19 19 19 38 38 38 21 21 21 21 44 44 44 44 19 19 19 19 44 44 38 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 17 30 17 30 17 30 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 11 33 11 33 19 45 19 45 44 44 44 8 33 8 33 38 38 18 46 18 46 33 33 33 22 47 22 47 1 30 1 30 13 46 13 46 1 17 15 -77.3616 161.5531 44.6045 13.3614 -107.724 135.3275 160.8256 39.7403 -77.2083 -175.5588 66.2368 -54.4805 70.7729 -47.4314 -168.1488 -53.7651 -171.9694 67.3132 37.8628 -87.371 149.2083 23.9745 -103.551 131.2153 -70.8647 107.2654 49.3449 -132.525 164.909 -16.9609 175.7514 -4.018 -2.4022 177.8284 -177.5149 2.8442 0.6559 -178.9849 2.6187 -178.2974 -177.6016 1.4824 178.4881 -0.466 -1.284 179.7619 -1.0595 178.3801 179.8695 -0.6909 -1.4111 -179.0418 177.6617 0.031 57.7026 -61.4625 179.4767 179.8506 60.6855 -58.3753 -61.0844 179.7506 60.6897 -179.612 -58.2424 61.1881 58.8156 -179.8148 -60.3844 -62.7859 58.5837 178.0141 57.8772 178.9861 -61.5404 179.3599 -59.5311 59.9424 -59.135 61.974 -178.5525 -97.0025 78.8067 144.9038 -39.287 21.0571 -163.1337 -178.4218 7.1541 -5.8158 179.7601 0.9336 -178.0881 -179.4246 1.5537 0.9623 177.2405 179.9283 -3.7935 49.8579 -69.6792 174.4844 -0.7174 178.2972 179.85 -1.1354 -113.1534 67.8209 1.0613 -178.1734 178.6563 -0.5784 2.5484 -120.6913 122.5764 -178.6569 3.5908 -4.2508 177.9969 69.2016 158.4305 -105.2293 -16.0003 -0.8298 178.4095 -177.1038 2.1355 -32.2729 -164.0402 43.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1825.5517475215 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= 1.56D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.34D-07 NBFU= 634 Berny optimization. local minimum Step number 31 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00063 0.00167 0.00231 0.00305 0.00347 0.00459 0.00726 0.00941 0.01153 0.01484 0.01579 0.01720 0.01803 0.01846 0.01899 0.01976 0.02053 0.02091 0.02099 0.02146 0.02197 0.02229 0.02241 0.02259 0.02336 0.02360 0.02393 0.02468 0.02664 0.02838 0.03113 0.03443 0.03968 0.04067 0.04257 0.04372 0.04692 0.04792 0.05258 0.05382 0.05492 0.05561 0.05694 0.05708 0.05758 0.05830 0.06033 0.06432 0.06796 0.07340 0.08248 0.09038 0.09582 0.10554 0.11052 0.11241 0.11805 0.12010 0.12643 0.14482 0.14650 0.14961 0.15570 0.15948 0.15972 0.15989 0.15995 0.15999 0.16001 0.16002 0.16004 0.16011 0.16018 0.16039 0.16080 0.16101 0.16171 0.17234 0.18367 0.19354 0.21482 0.22034 0.22159 0.22543 0.23774 0.24101 0.24952 0.27448 0.28298 0.28841 0.29525 0.30820 0.31864 0.32934 0.33775 0.33967 0.34349 0.34579 0.34773 0.34815 0.34847 0.34863 0.34894 0.34921 0.34977 0.34998 0.35200 0.35378 0.35598 0.35611 0.35622 0.35669 0.35682 0.35784 0.35799 0.35913 0.35949 0.36138 0.36369 0.37387 0.39329 0.40738 0.42051 0.43025 0.43499 0.44573 0.44989 0.45673 0.46623 0.48173 0.48884 0.49938 0.50863 0.51575 0.53759 0.67714 0.96483 -2.61277083e-08 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 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 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 2.78302 2.77062 4.84590 1.91699 2.86085 2.06482 2.07920 2.71158 2.60175 2.71249 2.66846 2.66935 2.69535 2.94501 2.92415 2.91950 2.74959 2.57940 2.04564 2.04785 2.66979 2.04932 2.62516 2.04324 2.06346 2.06679 2.08016 2.60039 2.04876 2.04793 2.59572 2.05009 2.06209 2.06474 2.06250 2.06201 2.06278 2.06414 2.06349 2.06147 2.06400 2.65121 2.04744 2.66796 2.04847 2.04747 2.30535 2.59935 2.05638 4.64808 4.66955 1.97608 2.03494 1.90186 1.40440 1.90785 2.17327 1.93187 1.88982 1.95590 1.92729 1.89841 1.85940 2.11368 2.09295 2.07541 2.08026 2.14287 2.06001 2.08745 2.08252 2.11321 1.91166 1.91599 1.86128 1.93374 1.91551 1.92427 2.11145 2.12221 2.04761 2.12270 2.08198 2.07849 2.11605 2.08952 2.07749 1.91061 1.91456 1.98039 1.88506 1.89183 1.87888 2.09574 2.08195 2.10547 2.10358 2.08340 2.09616 2.11469 2.06831 2.09958 1.94204 1.88787 1.94209 1.89538 1.90139 1.89389 1.93787 1.94132 1.90291 1.89606 1.89169 1.89282 1.93986 1.93741 1.90738 1.89421 1.89104 1.89277 2.10841 2.08344 2.08695 2.10578 2.08676 2.08996 2.08677 2.10291 2.09348 2.15995 2.06893 2.05420 1.61428 1.94255 2.58948 2.52475 0.86326 2.49294 3.20547 3.13852 3.10810 3.15937 -1.33207 2.83628 0.79052 0.25196 -1.86288 2.37454 2.82409 0.70926 -1.33650 -3.07236 1.14531 -0.95664 1.20451 -0.86101 -2.96296 -0.94868 -3.01421 1.16703 0.71147 -1.51125 2.65378 0.43106 -1.76284 2.29763 -1.25975 1.82996 0.83277 -2.36071 2.86735 -0.32613 3.03911 -0.09299 -0.05111 3.09997 -3.07100 0.06601 0.01985 -3.12633 0.04756 -3.09710 -3.10307 0.03545 3.11211 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-0.00000 0.00001 -0.00000 0.00001 0.00007 0.00066 0.00006 2.78305 2.77065 4.84641 1.91700 2.86083 2.06482 2.07919 2.71158 2.60174 2.71248 2.66846 2.66934 2.69534 2.94498 2.92413 2.91949 2.74962 2.57941 2.04564 2.04784 2.66978 2.04933 2.62517 2.04324 2.06345 2.06680 2.08016 2.60039 2.04876 2.04792 2.59572 2.05009 2.06209 2.06474 2.06250 2.06200 2.06277 2.06414 2.06349 2.06147 2.06400 2.65118 2.04744 2.66794 2.04847 2.04747 2.30534 2.59937 2.05638 4.64701 4.66970 1.97604 2.03495 1.90181 1.40410 1.90778 2.17361 1.93184 1.88981 1.95590 1.92730 1.89843 1.85941 2.11366 2.09298 2.07541 2.08026 2.14287 2.06001 2.08745 2.08252 2.11321 1.91168 1.91603 1.86133 1.93374 1.91549 1.92419 2.11143 2.12221 2.04763 2.12269 2.08199 2.07850 2.11605 2.08953 2.07748 1.91059 1.91457 1.98038 1.88509 1.89184 1.87885 2.09574 2.08196 2.10546 2.10358 2.08342 2.09614 2.11469 2.06830 2.09958 1.94204 1.88788 1.94210 1.89538 1.90139 1.89388 1.93780 1.94134 1.90292 1.89607 1.89171 1.89283 1.93986 1.93740 1.90740 1.89421 1.89103 1.89277 2.10844 2.08341 2.08694 2.10578 2.08675 2.08997 2.08676 2.10290 2.09348 2.15988 2.06897 2.05423 1.61464 1.94235 2.58986 2.52436 0.86332 2.49350 3.20535 3.13834 3.10805 3.15936 -1.33211 2.83625 0.79048 0.25154 -1.86329 2.37413 2.82420 0.70938 -1.33639 -3.07213 1.14550 -0.95642 1.20485 -0.86071 -2.96263 -0.94861 -3.01417 1.16710 0.71264 -1.51110 2.65476 0.43102 -1.76213 2.29732 -1.25958 1.83018 0.83292 -2.36051 2.86753 -0.32590 3.03915 -0.09297 -0.05112 3.09995 -3.07105 0.06598 0.01984 -3.12632 0.04756 -3.09712 -3.10306 0.03545 3.11216 -0.01206 -0.02006 3.13890 -0.01201 3.12198 3.13273 -0.01646 -0.03533 -3.13945 3.10313 -0.00099 1.01223 -1.06829 3.13619 3.13915 1.05863 -1.02008 -1.05955 -3.14006 1.06441 -3.13133 -1.01761 1.06890 1.03560 -3.13387 -1.04735 -1.09342 1.02029 3.10681 1.01995 3.13003 -1.06629 3.13364 -1.03947 1.04740 -1.02562 1.08446 -3.11186 -1.71663 1.39165 2.50962 -0.66528 0.34834 -2.82656 3.13410 0.09343 -0.07595 -3.11662 0.01637 -3.11525 -3.12067 0.03090 0.00319 3.10497 3.12753 -0.05387 0.89568 -1.18562 3.05818 -0.02014 3.11140 3.12916 -0.02248 -2.12385 1.02768 0.01820 -3.11433 3.12165 -0.01088 -0.20217 -2.34230 1.88749 -3.09025 0.06765 -0.04978 3.10812 1.14227 2.71367 -1.89965 -0.32825 -0.00188 3.13070 -3.10359 0.02899 -0.58578 -2.86167 1.11095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001448 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.306581e-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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 30 33 2 10 44 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 44 38 1.4727 1.4661 2.5643 1.0144 1.5139 1.0927 1.1003 1.4349 1.3768 1.4354 1.4121 1.4126 1.4263 1.5584 1.5474 1.5449 1.455 1.365 1.0825 1.0837 1.4128 1.0845 1.3892 1.0812 1.0919 1.0937 1.1008 1.3761 1.0842 1.0837 1.3736 1.0849 1.0912 1.0926 1.0914 1.0912 1.0916 1.0923 1.0919 1.0909 1.0922 1.403 1.0835 1.4118 1.084 1.0835 1.2199 1.3755 1.0882 2.4597 2.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 10 10 44 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 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 10 12 15 1 1 17 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 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 30 33 38 44 44 44 10 44 48 44 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 28 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 44 38 33 17 30 30 113.221 116.5937 108.9687 80.466 109.3115 124.5193 110.6877 108.2786 112.0646 110.4253 108.771 106.5358 121.1052 119.9172 118.9123 119.1901 122.7776 118.0301 119.6023 119.3195 121.078 109.53 109.7784 106.6436 110.7953 109.7506 110.2524 120.9772 121.5934 117.3192 121.6217 119.2889 119.0888 121.2406 119.7209 119.0311 109.4697 109.696 113.4677 108.0059 108.394 107.6518 120.0771 119.2868 120.6347 120.5263 119.3702 120.1011 121.1628 118.5052 120.2971 111.2708 108.1671 111.2737 108.5975 108.9416 108.5116 111.0316 111.2292 109.029 108.6361 108.3859 108.4508 111.1457 111.0056 109.2846 108.5303 108.3486 108.4475 120.8028 119.3723 119.5734 120.6524 119.5628 119.7456 119.5628 120.4878 119.9473 123.7559 118.5409 117.6968 92.4913 111.2997 148.3665 144.6575 49.4613 142.835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 6 20 6 20 22 20 22 21 22 8 1 8 -1 -1 -2 183.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8239 178.0809 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 10 10 10 44 44 44 48 48 48 2 2 2 44 44 44 48 48 48 2 2 10 10 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 3 3 27 27 4 4 28 28 1 29 31 5 5 32 32 8 11 5 5 34 34 6 39 40 7 7 44 44 7 7 21 21 9 9 45 45 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 30 30 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 44 44 44 44 44 44 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 12 12 12 12 18 18 18 18 30 30 30 12 12 12 12 33 33 19 19 19 19 38 38 38 21 21 21 21 44 44 44 44 19 19 19 19 44 44 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 17 30 17 30 17 30 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 11 33 11 33 19 45 19 45 44 44 44 8 33 8 33 38 38 18 46 18 46 33 33 33 22 47 22 47 1 30 1 30 13 46 13 46 1 17 -76.3219 162.5071 45.2935 14.436 -106.735 136.0514 161.8087 40.6377 -76.576 -176.033 65.6214 -54.8116 69.0132 -49.3324 -169.7654 -54.3556 -172.7013 66.8658 40.7645 -86.588 152.0503 24.6978 -101.0032 131.6443 -72.1782 104.8491 47.7143 -135.2585 164.2871 -18.6856 174.1281 -5.3282 -2.9285 177.6153 -175.9551 3.7823 1.1372 -179.1254 2.7252 -177.4508 -177.7927 2.0313 178.3105 -0.6932 -1.1517 179.8446 -0.6893 178.8762 179.4899 -0.9445 -2.0222 -179.8761 177.7991 -0.0548 57.9979 -61.207 179.6917 179.8595 60.6547 -58.4466 -60.7052 -179.9101 60.9886 -179.4046 -58.2968 61.25 59.3458 -179.5464 -59.9995 -62.6446 58.4632 178.01 58.4413 179.3401 -61.0915 179.5443 -59.5569 60.0115 -58.7594 62.1394 -178.2922 -98.3353 79.7479 143.8181 -38.0987 19.9785 -161.9383 179.5701 5.356 -4.3488 -178.5629 0.9364 -178.4925 -178.8015 1.7696 0.1849 177.9041 179.1953 -3.0855 51.3155 -67.9334 175.2187 -1.1521 178.2726 179.2883 -1.287 -121.6812 58.8874 1.0404 -178.4395 178.8561 -0.6238 -11.5724 -134.1932 108.1572 -177.0632 3.8755 -2.8606 178.0781 65.5011 155.5136 -108.785 -18.7725 -0.1074 179.3753 -177.8225 1.6603 -33.5668 -163.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0604510847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.000000 1.454412 0.000000 2.435448 1.505588 0.000000 3.138825 2.553738 1.427856 0.000000 4.405908 3.849629 2.461474 1.424258 0.000000 5.887313 6.043172 5.167321 5.523759 5.147971 0.000000 4.163520 4.810912 4.426848 3.515251 3.869353 6.268529 0.000000 3.395936 2.491126 1.368166 2.407274 2.785904 4.420981 5.389456 0.000000 3.250246 2.963360 2.484449 1.404932 2.426513 6.635550 2.927220 3.709830 0.000000 1.450176 2.423131 3.077488 3.973203 4.986949 5.021229 4.758161 3.532213 4.396208 0.000000 5.000389 4.325438 2.821045 2.448725 1.407973 4.390083 4.991993 2.410538 3.715885 5.268563 0.000000 4.596212 3.801868 2.425084 2.796572 2.402922 3.988994 5.642187 1.409343 4.200117 4.656514 1.366920 0.000000 5.409008 5.009047 3.758032 2.457034 1.420596 6.002512 3.690049 4.206390 2.785164 6.084360 2.460147 3.705021 0.000000 6.812883 7.216338 6.474867 6.758850 6.408655 1.543139 6.830094 5.864354 7.727012 5.805263 5.786243 5.502659 7.101635 0.000000 6.941344 6.829584 5.733130 5.994148 5.316305 1.534497 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4.848486 6.544146 4.155952 5.592547 3.296094 4.913064 6.261640 5.246512 5.211164 4.888107 6.247967 5.681106 5.668756 6.630513 3.105193 4.621867 3.787151 0.000000 1.014429 2.041857 3.312192 3.969330 5.306715 6.878469 4.571949 4.303025 3.837205 2.040190 5.966666 5.555467 6.233279 7.736902 7.987793 6.288225 4.180408 5.041288 6.134907 6.026091 5.276243 5.537598 2.255627 2.532890 4.136739 5.616042 4.378733 3.109726 2.348912 2.939788 2.488783 7.018814 6.391157 7.240583 8.343480 8.490909 7.257558 7.710241 8.575226 8.726161 5.662001 5.883851 7.200398 3.248568 5.357603 7.083213 6.202609 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:1.4191,2.8189,.7519;1.6453,2.6813,-.6968;1.1242,1.3502,-1.1955;1.8013,.1246,-.882;1.2048,-1.123,-1.2667;-3.574,-.3484,.2256;2.2441,-.7757,2.5772;-.0507,1.2973,-1.9113;3.0348,.0866,-.1956;.0273,3.1293,1.0927;-.0051,-1.1225,-1.9956;-.6136,.0681,-2.3213;1.848,-2.3446,-.9085;-4.5385,-.5362,1.4352;-3.9838,-1.3085,-.9166;-3.6139,1.1204,-.2516;1.0172,-.3781,2.1304;3.6457,-1.1199,.1221;3.0473,-2.3467,-.2387;-2.2408,-.6882,.6991;.0728,-1.3184,1.692;-1.1574,-.9828,1.1762;2.7182,2.7657,-.8857;1.1622,3.4874,-1.269;2.9774,-.0521,2.9097;2.5011,-1.8241,2.6729;-.56,2.2208,-2.1639;3.5098,1.0103,.1048;-.0571,3.2871,2.1699;-.6151,2.2861,.8232;-.361,4.0222,.5794;-.4417,-2.0672,-2.2995;-1.5269,.07,-2.9045;1.3867,-3.2798,-1.2077;-4.5312,-1.5678,1.791;-5.5504,-.2884,1.1058;-4.2713,.1253,2.2612;-3.3166,-1.2046,-1.7738;-3.9657,-2.3482,-.5846;-4.9989,-1.066,-1.2387;-3.3333,1.8037,.5526;-2.936,1.2771,-1.0919;-4.6276,1.3673,-.5747;.8067,.6796,2.0264;4.609,-1.1171,.6192;3.5387,-3.2808,.0059;.3149,-2.3761,1.7753;2.0237,3.5495,1.1121; 0.3932283 0.2258793 0.2064745 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= 1.68D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.21D-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 2.81212666e-01 -3.98429999e-01 1.02999964e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0.002936405 -0.000033547 -0.006047853 0.005619688 -0.001506887 0.006310028 0.001455020 -0.001425833 0.000483739 0.002383526 -0.003412264 -0.001274986 -0.001529031 0.003927624 0.002862807 0.003414744 0.000591211 -0.001466993 0.002160566 -0.000504083 -0.005852560 -0.003563965 -0.002981824 0.003565594 0.002566687 -0.005283642 -0.000118933 -0.009106575 -0.000521330 -0.002087557 -0.000071391 0.005005266 0.001250761 -0.003784375 -0.002442683 0.003757694 -0.001330664 0.004323249 0.002066112 -0.005240375 0.000857445 -0.003725463 -0.000907628 0.003149443 0.005079448 0.000141450 -0.005711186 0.001976388 -0.000459745 -0.000998377 -0.001377789 0.004633914 0.002257131 -0.002787185 0.003362796 0.003546150 -0.001779156 -0.000556588 -0.000117117 0.001120888 -0.004605034 0.001366749 0.001543581 0.001785354 0.001315612 -0.002069955 0.000845278 0.000280675 -0.000316458 -0.000978749 -0.000886060 0.000176271 0.001036336 -0.000940037 -0.000255454 0.000189225 0.000986624 0.000733737 -0.000523660 -0.000790681 0.000268440 -0.000368171 -0.000555744 -0.000100354 -0.000491079 -0.000138440 -0.001896273 -0.000238584 0.001269091 0.000796813 0.000170756 -0.001693817 0.001512406 -0.000367920 0.001026798 0.000065582 -0.000964997 -0.000091349 0.000674878 -0.000731852 0.000805801 0.000489343 0.000376892 0.001746268 -0.000217978 -0.001262219 -0.000584957 0.001213074 0.000609731 -0.001085483 -0.001255369 0.001532347 -0.000454370 0.000493411 0.000124433 0.001571695 -0.000895011 -0.001572450 -0.000715693 0.000504360 0.000308692 -0.000591205 -0.001535231 0.001452365 0.000271229 0.000863002 -0.001547608 -0.000130367 0.000802841 -0.000211021 -0.000699407 0.000094319 0.000469832 0.000041483 -0.000914800 0.000441778 0.001076307 -0.000695605 0.000536227 0.000681529 -0.000052577 0.001859640 -0.001800998 -0.001981976 0.009106575 0.002274965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.596214192177 -870.596214961401 -0.000000769224 -870.596214921111 0.000000040291 -870.596214977146 -0.000000056036 -870.596214979012 -0.000000001865 -870.596214979405 -0.000000000393 -870.596214979475 -0.000000000070 -870.596214979456 0.000000000019 -870.596214979545 -0.000000000089 -870.596214980 9 8.665099839215e+02 -5.628653487020e+03 2.076406318602e+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) PT264133S Fri Nov 1 08:04:33 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 -0.245085 -0.532515 0.509430 0.715081 0.337020 0.137604 -0.401119 -0.139516 -0.471179 -0.407467 -0.507355 -0.160348 -0.013508 -0.478839 -0.598255 -0.362810 0.088214 -0.552377 -0.404895 0.430792 -0.251967 -0.002883 0.174771 0.151600 0.201302 0.185267 0.136718 0.150969 0.163446 0.130856 0.147390 0.137704 0.148198 0.144913 0.170022 0.174191 0.164189 0.138619 0.168398 0.170772 0.157492 0.133147 0.172215 0.216328 0.167346 0.158106 0.189604 0.258413 1.00000 -14.41573 -10.37905 -10.35305 -10.34319 -10.33652 -10.33129 -10.31931 -10.31473 -10.31208 -10.31206 -10.31184 -10.30948 -10.30806 -10.30805 -10.30370 -10.30176 -10.29942 -10.29555 -10.29397 -10.28199 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2.57720 2.59749 2.60565 2.61460 2.62417 2.62845 2.63526 2.63920 2.64634 2.64852 2.66104 2.66231 2.66569 2.67593 2.68668 2.69963 2.70742 2.71016 2.72379 2.72741 2.73197 2.74943 2.75755 2.76367 2.77902 2.78572 2.79025 2.79403 2.79684 2.80756 2.81623 2.82313 2.83168 2.84011 2.85142 2.86891 2.87754 2.88105 2.89158 2.91752 2.92222 2.92594 2.93566 2.94076 2.95155 2.97490 2.99560 3.00933 3.01304 3.03555 3.04736 3.07410 3.08629 3.10729 3.11737 3.12208 3.12854 3.15623 3.17174 3.22707 3.26176 3.30060 3.31928 3.33540 3.37483 3.37757 3.42059 3.43093 3.45387 3.47839 3.49279 3.50371 3.50652 3.58329 3.60445 3.62215 3.65887 3.67776 3.68247 3.69078 3.70878 3.71011 3.71598 3.72380 3.72963 3.75277 3.75686 3.90847 3.91870 3.92963 3.95218 4.01414 4.09521 4.10330 4.12595 4.16437 4.17499 4.23545 4.26834 4.32371 4.67664 4.70156 4.72182 4.76242 23.40377 23.48158 23.67184 23.71165 23.74957 23.77857 23.83014 23.84230 23.84868 23.85773 23.85780 23.87140 23.89158 23.90100 23.92050 23.98243 24.00838 24.01624 24.05990 24.07059 24.99600 35.46989 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 -0.252154 -0.501830 0.520364 0.733395 0.310396 0.074610 -0.411433 -0.172641 -0.500226 -0.404551 -0.467781 -0.174476 -0.053129 -0.478895 -0.590944 -0.357898 0.097113 -0.527984 -0.394581 0.461158 -0.216502 -0.009380 0.172159 0.153762 0.201650 0.183051 0.138841 0.148604 0.163453 0.131885 0.148757 0.139664 0.150654 0.144868 0.171485 0.175941 0.165880 0.139428 0.168917 0.171911 0.158553 0.129804 0.173174 0.215683 0.165033 0.157706 0.188894 0.257615 1.00000 1.61034623e-01 -3.87388220e-01 1.10199011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4093 -0.9846 2.8010 2.9971 -85.4221 -104.9874 -118.6549 -0.6804 11.0002 -2.1699 17.5994 -1.9659 -15.6334 -0.6804 11.0002 -2.1699 -36.2516 18.2398 25.9405 34.1839 -12.6573 36.0780 2.7644 -1.5714 9.8533 -6.6340 -4079.3530 -1952.5230 -1606.7543 6.9046 106.8173 24.2964 32.0275 101.7830 0.9225 -1056.1836 -1014.0934 -590.1452 -26.0333 30.7133 -3.2160 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -870.596215 5.92E-9 6.871E-6 8.0230699,-1.4034148,-6.6196551,0.3536589,-12.8898846,-1.6160375 C01 [X(C21H26N1)] -0.1013218 0.406489 -1.102218 0.000013451 0.000018527 -0.000029442 0.000009879 -0.000002586 0.000028279 -0.000004080 0.000002672 0.000004553 0.000006701 0.000001957 -0.000002062 0.000000301 0.000000213 -0.000003226 -0.000005959 0.000013942 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0.000003072 0.000005005 0.000004635 -0.000000878 -0.000000604 -0.000000087 0.000000198 -0.000001048 0.000000485 0.000002289 0.000000113 -0.000000373 0.000000075 0.000001131 0.000001292 0.000005855 -0.000005507 -0.000016555 0.000002249 0.000000895 0.000001011 0.000002303 0.000002770 -0.000007194 -0.000000198 0.000001981 0.000000318 -0.000002331 0.000001868 -0.000001775 0.000000159 0.000000831 -0.000000295 -0.000018753 0.000001737 -0.000007349 -0.000000119 0.000000908 0.000000334 0.000000945 -0.000000674 0.000000757 0.000001865 -0.000001044 0.000003063 0.000001936 -0.000010199 0.000010829 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:1.1679,-2.8115,-1.1324;1.7259,-2.6968,.2257;1.3337,-1.377,.8552;1.9171,-.1427,.4137;1.4251,1.0951,.9487;-3.569,.3191,.6;1.5386,.8173,-3.037;.3584,-1.3425,1.8264;2.9562,-.0865,-.5408;-.2645,-3.1239,-1.1443;.4188,1.0758,1.9399;-.095,-.1233,2.3778;1.965,2.326,.4716;-4.7895,.5216,-.3475;-3.702,1.2578,1.8229;-3.4941,-1.1577,1.0478;.4505,.4056,-2.3231;3.4742,1.1284,-.9713;2.9747,2.3457,-.4595;-2.3836,.674,-.1656;-.3668,1.3333,-1.66;-1.442,.9825,-.8772;2.8134,-2.7784,.1573;1.391,-3.5149,.8807;2.175,.1034,-3.544;1.7645,1.8686,-3.1718;-.0765,-2.2728,2.1749;3.3492,-1.0025,-.9599;-.5979,-3.2643,-2.1745;-.8275,-2.2889,-.7176;-.521,-4.0274,-.5701;.0639,2.0129,2.3536;-.8469,-.1399,3.158;1.585,3.2535,.8865;-4.867,1.5589,-.6771;-5.6961,.2628,.2047;-4.7216,-.1246,-1.2245;-2.853,1.1434,2.4987;-3.7636,2.303,1.514;-4.6135,1.0045,2.3689;-3.4081,-1.8259,.1885;-2.6385,-1.3245,1.7037;-4.404,-1.4155,1.5942;.2716,-.6548,-2.1913;4.2948,1.1392,-1.6795;3.3941,3.2865,-.7957;-.1525,2.3935,-1.7792;1.6727,-3.5327,-1.6365; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization terbinafine CONF105 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:1.1679,-2.8115,-1.1324;1.7259,-2.6968,.2257;1.3337,-1.377,.8552;1.9171,-.1427,.4137;1.4251,1.0951,.9487;-3.569,.3191,.6;1.5386,.8173,-3.037;.3584,-1.3425,1.8264;2.9562,-.0865,-.5408;-.2645,-3.1239,-1.1443;.4188,1.0758,1.9399;-.095,-.1233,2.3778;1.965,2.326,.4716;-4.7895,.5216,-.3475;-3.702,1.2578,1.8229;-3.4941,-1.1577,1.0478;.4505,.4056,-2.3231;3.4742,1.1284,-.9713;2.9747,2.3457,-.4595;-2.3836,.674,-.1656;-.3668,1.3333,-1.66;-1.442,.9825,-.8772;2.8134,-2.7784,.1573;1.391,-3.5149,.8807;2.175,.1034,-3.544;1.7645,1.8686,-3.1718;-.0765,-2.2728,2.1749;3.3492,-1.0025,-.9599;-.5979,-3.2643,-2.1745;-.8275,-2.2889,-.7176;-.521,-4.0274,-.5701;.0639,2.0129,2.3536;-.8469,-.1399,3.158;1.585,3.2535,.8865;-4.867,1.5589,-.6771;-5.6961,.2628,.2047;-4.7216,-.1246,-1.2245;-2.853,1.1434,2.4987;-3.7636,2.303,1.514;-4.6135,1.0045,2.3689;-3.4081,-1.8259,.1885;-2.6385,-1.3245,1.7037;-4.404,-1.4155,1.5942;.2716,-.6548,-2.1913;4.2948,1.1392,-1.6795;3.3941,3.2865,-.7957;-.1525,2.3935,-1.7792;1.6727,-3.5327,-1.6365; Optimization terbinafine CONF105 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 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 30 33 2 10 44 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 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 44 38 1.4727 1.4661 2.5643 1.0144 1.5139 1.0927 1.1003 1.4349 1.3768 1.4354 1.4121 1.4126 1.4263 1.5584 1.5474 1.5449 1.455 1.365 1.0825 1.0837 1.4128 1.0845 1.3892 1.0812 1.0919 1.0937 1.1008 1.3761 1.0842 1.0837 1.3736 1.0849 1.0912 1.0926 1.0914 1.0912 1.0916 1.0923 1.0919 1.0909 1.0922 1.403 1.0835 1.4118 1.084 1.0835 1.2199 1.3755 1.0882 2.4597 2.471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 10 10 44 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 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 10 12 15 1 1 17 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 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 30 33 38 44 44 44 10 44 48 44 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 28 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 44 38 33 17 30 30 113.221 116.5937 108.9687 80.466 109.3115 124.5193 110.6877 108.2786 112.0646 110.4253 108.771 106.5358 121.1052 119.9172 118.9123 119.1901 122.7776 118.0301 119.6023 119.3195 121.078 109.53 109.7784 106.6436 110.7953 109.7506 110.2524 120.9772 121.5934 117.3192 121.6217 119.2889 119.0888 121.2406 119.7209 119.0311 109.4697 109.696 113.4677 108.0059 108.394 107.6518 120.0771 119.2868 120.6347 120.5263 119.3702 120.1011 121.1628 118.5052 120.2971 111.2708 108.1671 111.2737 108.5975 108.9416 108.5116 111.0316 111.2292 109.029 108.6361 108.3859 108.4508 111.1457 111.0056 109.2846 108.5303 108.3486 108.4475 120.8028 119.3723 119.5734 120.6524 119.5628 119.7456 119.5628 120.4878 119.9473 123.7559 118.5409 117.6968 92.4913 111.2997 148.3665 144.6575 49.4613 142.835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 6 20 6 20 20 22 20 22 22 21 22 21 8 1 8 1 -1 -1 -2 -2 183.6596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8239 178.0809 181.0185 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 10 10 10 44 44 44 48 48 48 2 2 2 44 44 44 48 48 48 2 2 10 10 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 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 3 3 27 27 4 4 28 28 1 29 31 5 5 32 32 8 11 5 5 34 34 6 39 40 7 7 44 44 7 7 21 21 9 9 45 45 10 10 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 13 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 30 30 33 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 44 44 44 44 44 44 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 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 12 12 12 12 18 18 18 18 30 30 30 12 12 12 12 33 33 19 19 19 19 38 38 38 21 21 21 21 44 44 44 44 19 19 19 19 44 44 38 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 17 30 17 30 17 30 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 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 11 33 11 33 19 45 19 45 44 44 44 8 33 8 33 38 38 18 46 18 46 33 33 33 22 47 22 47 1 30 1 30 13 46 13 46 1 17 15 -76.3219 162.5071 45.2935 14.436 -106.735 136.0514 161.8087 40.6377 -76.576 -176.033 65.6214 -54.8116 69.0132 -49.3324 -169.7654 -54.3556 -172.7013 66.8658 40.7645 -86.588 152.0503 24.6978 -101.0032 131.6443 -72.1782 104.8491 47.7143 -135.2585 164.2871 -18.6856 174.1281 -5.3282 -2.9285 177.6153 -175.9551 3.7823 1.1372 -179.1254 2.7252 -177.4508 -177.7927 2.0313 178.3105 -0.6932 -1.1517 179.8446 -0.6893 178.8762 179.4899 -0.9445 -2.0222 -179.8761 177.7991 -0.0548 57.9979 -61.207 179.6917 179.8595 60.6547 -58.4466 -60.7052 -179.9101 60.9886 -179.4046 -58.2968 61.25 59.3458 -179.5464 -59.9995 -62.6446 58.4632 178.01 58.4413 179.3401 -61.0915 179.5443 -59.5569 60.0115 -58.7594 62.1394 -178.2922 -98.3353 79.7479 143.8181 -38.0987 19.9785 -161.9383 179.5701 5.356 -4.3488 -178.5629 0.9364 -178.4925 -178.8015 1.7696 0.1849 177.9041 179.1953 -3.0855 51.3155 -67.9334 175.2187 -1.1521 178.2726 179.2883 -1.287 -121.6812 58.8874 1.0404 -178.4395 178.8561 -0.6238 -11.5724 -134.1932 108.1572 -177.0632 3.8755 -2.8606 178.0781 65.5011 155.5136 -108.785 -18.7725 -0.1074 179.3753 -177.8225 1.6603 -33.5668 -163.9995 63.6491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00057 0.00097 0.00152 0.00158 0.00235 0.00269 0.00358 0.00368 0.00538 0.00598 0.00647 0.00960 0.01302 0.01354 0.01612 0.01660 0.01695 0.01786 0.01827 0.01913 0.02069 0.02180 0.02208 0.02306 0.02399 0.02430 0.02460 0.02567 0.02705 0.02724 0.02812 0.03208 0.03383 0.03562 0.03766 0.03960 0.04295 0.04305 0.04360 0.04513 0.04548 0.04591 0.04613 0.04673 0.04750 0.05067 0.05375 0.05519 0.06113 0.06950 0.07322 0.07543 0.07805 0.08430 0.08934 0.10090 0.10173 0.10597 0.10807 0.11235 0.11407 0.11524 0.11858 0.11891 0.12165 0.12260 0.12304 0.12339 0.12356 0.12524 0.12611 0.12657 0.12790 0.13958 0.14650 0.14747 0.15582 0.16054 0.17197 0.17674 0.18113 0.18350 0.18675 0.19039 0.19673 0.19877 0.20259 0.23143 0.26162 0.26335 0.27092 0.27290 0.27668 0.28409 0.28956 0.29027 0.30260 0.31840 0.32530 0.32951 0.33301 0.33530 0.33560 0.33710 0.33741 0.33897 0.33995 0.34138 0.34355 0.34459 0.34614 0.34844 0.34922 0.35427 0.35523 0.35628 0.35693 0.35731 0.35841 0.36046 0.36219 0.36451 0.36786 0.37783 0.38569 0.39208 0.42196 0.44415 0.44940 0.47386 0.47680 0.48145 0.49703 0.50555 0.54148 0.62435 0.96641 Angle between quadratic step and forces= 77.80 degrees. 1 2 3 0.00161368 0.00000412 0.00000000 0.00000241 0.00000068 0.00000068 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 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 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 2.78302 2.77062 4.84590 1.91699 2.86085 2.06482 2.07920 2.71158 2.60175 2.71249 2.66846 2.66935 2.69535 2.94501 2.92415 2.91950 2.74959 2.57940 2.04564 2.04785 2.66979 2.04932 2.62516 2.04324 2.06346 2.06679 2.08016 2.60039 2.04876 2.04793 2.59572 2.05009 2.06209 2.06474 2.06250 2.06201 2.06278 2.06414 2.06349 2.06147 2.06400 2.65121 2.04744 2.66796 2.04847 2.04747 2.30535 2.59935 2.05638 4.64808 4.66955 1.97608 2.03494 1.90186 1.40440 1.90785 2.17327 1.93187 1.88982 1.95590 1.92729 1.89841 1.85940 2.11368 2.09295 2.07541 2.08026 2.14287 2.06001 2.08745 2.08252 2.11321 1.91166 1.91599 1.86128 1.93374 1.91551 1.92427 2.11145 2.12221 2.04761 2.12270 2.08198 2.07849 2.11605 2.08952 2.07749 1.91061 1.91456 1.98039 1.88506 1.89183 1.87888 2.09574 2.08195 2.10547 2.10358 2.08340 2.09616 2.11469 2.06831 2.09958 1.94204 1.88787 1.94209 1.89538 1.90139 1.89389 1.93787 1.94132 1.90291 1.89606 1.89169 1.89282 1.93986 1.93741 1.90738 1.89421 1.89104 1.89277 2.10841 2.08344 2.08695 2.10578 2.08676 2.08996 2.08677 2.10291 2.09348 2.15995 2.06893 2.05420 1.61428 1.94255 2.58948 2.52475 0.86326 2.49294 3.20547 3.13852 3.10810 3.15937 -1.33207 2.83628 0.79052 0.25196 -1.86288 2.37454 2.82409 0.70926 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4.828797 1.402960 3.907642 3.692151 2.595358 0.000000 4.612059 4.978832 4.034025 3.770437 3.401032 2.673240 3.684543 3.994554 4.538742 4.280181 3.377488 3.692184 3.902857 3.420378 3.531884 3.535064 2.450499 4.919309 4.641195 1.219939 1.375517 0.000000 2.090971 1.092654 2.154145 2.795752 4.190181 7.108067 4.975797 3.297646 2.784630 3.359642 4.875081 4.520912 5.183938 8.303580 7.843232 6.572956 4.676956 4.119974 5.163679 6.247579 5.506613 5.772600 0.000000 2.144028 1.100265 2.138798 3.444838 4.610603 6.275276 5.842793 2.584587 4.027948 2.644610 4.810573 3.994059 5.883258 7.483354 7.043144 5.426632 5.149660 5.415755 6.217032 5.734892 5.748933 5.598416 1.757500 0.000000 3.914980 4.717306 4.717305 3.973748 4.661626 7.086101 1.082508 5.850805 3.108923 4.703802 5.839783 6.346031 4.594444 7.674479 8.042165 7.403610 2.134465 3.059010 3.896400 5.702693 3.394533 4.579027 4.734181 5.769276 0.000000 5.139896 5.690895 5.190032 4.113885 4.206210 6.713685 1.083674 6.104890 3.487736 5.757853 5.344956 6.182477 3.677412 7.262700 7.429889 7.390245 2.141797 2.883209 3.008102 5.260384 2.667271 4.041305 5.811859 6.748601 1.850120 0.000000 3.574439 2.688460 2.128951 3.407856 3.885920 4.625479 6.270625 1.084456 4.620808 3.431667 3.393139 2.159107 5.312007 6.031894 5.072847 3.767455 5.261470 5.837309 6.130288 4.414050 5.272060 4.666509 3.560528 2.317610 6.589456 7.009033 0.000000 2.839084 2.628887 2.738091 2.162630 3.427094 7.213917 3.302192 4.101674 1.081235 4.194448 4.616849 4.876023 3.878623 8.302819 7.910313 7.133381 3.499072 2.134642 3.406076 6.025508 4.444618 5.186757 2.165470 3.678920 3.046185 3.955564 4.814104 0.000000 2.099791 3.388703 4.058642 4.771674 5.731593 5.418993 4.686975 4.540431 5.039716 1.091934 6.066161 5.553584 6.694874 5.936354 6.787085 4.817551 3.819549 6.109500 6.868573 4.768043 4.632054 4.519970 4.160616 3.654151 4.572272 5.737737 4.491351 4.708552 0.000000 2.103958 2.752414 2.824179 3.663175 4.393372 4.006660 4.541650 2.962069 4.381525 1.093698 4.465014 3.848054 5.523505 4.871742 5.224611 3.392191 3.386915 5.499739 6.000262 3.391887 3.771076 3.332407 3.776347 2.996476 4.767260 5.479616 2.988360 4.376971 1.768280 0.000000 2.155623 2.729893 3.534951 4.690758 5.686249 5.436081 5.813662 3.704766 5.255656 1.100774 5.764158 4.910525 6.901477 6.242062 6.616585 4.437580 4.864984 6.534917 7.269723 5.073042 5.472567 5.103053 3.634136 2.454146 5.759855 6.837738 3.287996 4.927469 1.778366 1.771443 0.000000 6.053658 5.428799 3.917847 3.441567 2.160790 4.375165 5.715183 3.409325 4.599041 6.223376 1.084157 2.142281 2.693416 5.751214 3.877404 4.941384 4.960353 4.844369 4.061704 3.758971 4.093525 3.710539 5.944788 5.872644 6.548705 5.783004 4.291738 5.555684 6.985077 5.360283 6.736153 0.000000 5.441019 4.664308 3.404185 3.895022 3.401180 3.763435 6.707110 2.161538 5.305485 5.268115 2.136311 1.083716 4.604853 5.317017 3.447891 3.535024 5.658946 6.110023 5.819788 3.751028 5.061085 4.230475 5.418823 4.645993 7.355855 7.135820 2.471701 5.942119 6.185452 4.431554 5.396061 2.472121 0.000000 6.405815 5.988487 4.637429 3.444952 2.165228 5.937671 4.618572 4.848768 3.882437 6.943771 2.685496 4.055718 1.084861 7.044202 5.728178 6.729120 4.438402 3.396558 2.137103 4.848798 3.739159 4.175045 6.198758 6.771176 5.468175 4.291847 5.912679 4.963386 7.524369 6.253875 7.718015 2.450518 4.752780 0.000000 7.465149 7.898914 7.029746 7.078838 6.515293 2.203023 6.866635 6.480056 7.995557 6.582553 5.917940 5.910548 6.970286 1.091213 2.774496 3.498586 5.684663 8.357530 7.884131 2.685518 4.611856 3.478943 8.859885 8.205676 7.741323 7.092021 6.764975 8.610861 6.612924 5.579028 7.078601 5.805645 5.809938 6.851617 0.000000 7.638971 7.990377 7.247834 7.626905 7.208181 2.164327 7.947134 6.470281 8.691412 6.541507 6.408143 6.020313 7.938611 1.092612 2.754107 2.752718 6.647631 9.285892 8.942245 3.358383 5.746759 4.448140 9.036750 8.059462 8.719696 8.345093 6.472319 9.207326 6.640213 5.573646 6.766682 6.392107 5.692017 7.900868 1.773421 0.000000 6.474101 7.091490 6.523857 6.837879 6.632654 2.203222 6.585004 6.049601 7.708269 5.372835 6.154499 5.863592 7.320735 1.091430 3.498157 2.781546 5.313999 8.294931 8.119203 2.687935 4.613007 3.478780 8.107274 7.299939 7.279810 7.059380 6.143851 8.122693 5.269215 4.483896 5.771044 6.346105 5.849737 7.459277 1.776277 1.772641 0.000000 6.707744 6.393751 5.155797 5.362402 4.550473 2.190209 7.073647 4.116413 6.670721 6.179080 3.319891 3.037405 5.359245 3.498250 1.091171 2.794803 5.891295 7.216317 6.645250 2.745739 4.848973 3.662461 7.278085 6.506090 7.929510 7.348602 4.414077 7.418499 6.808223 5.121302 6.449234 3.047234 2.471018 5.171797 3.783463 3.757816 4.354460 0.000000 7.581637 7.536046 6.321321 6.281904 5.357313 2.192991 7.143657 5.511623 7.422111 6.982896 4.379469 4.482363 5.822747 2.773329 1.091574 3.502304 6.006833 7.742241 7.021504 2.716439 4.749011 3.584894 8.421267 7.798627 8.104867 7.259847 5.913457 8.224235 7.390609 5.889498 7.411585 3.929218 4.144559 5.468480 2.563624 3.100246 3.782904 1.772972 0.000000 7.761808 7.647309 6.582760 6.912905 6.204029 2.165575 8.191887 5.524768 8.182774 6.949768 5.051112 4.657186 6.973090 2.764571 1.092294 2.770072 6.929480 8.751244 8.208576 3.391921 5.863035 4.538293 8.623247 7.661197 9.047577 8.492656 5.600261 8.860802 7.415510 5.891243 7.120822 4.784963 4.014956 6.758488 3.106368 2.530942 3.768079 1.770772 1.771822 0.000000 4.863726 5.207491 4.809481 5.589476 5.698241 2.190046 6.469957 4.135621 6.637914 3.652789 5.112016 4.320736 6.796268 2.776070 3.502488 1.091950 5.116307 7.578923 7.652679 2.724777 4.758963 3.590039 6.294049 5.134482 6.987504 7.190068 3.904481 6.903465 3.943326 2.773985 3.709084 5.610684 4.268543 7.156726 3.786177 3.098075 2.572191 3.802899 4.351031 3.770719 0.000000 4.974280 4.807926 4.062204 4.880044 4.789279 2.187484 6.671575 2.999537 6.153988 4.121223 3.894165 2.892562 6.003082 3.498909 2.795312 1.090881 5.361941 7.109038 7.046905 2.748274 4.851762 3.662622 5.850506 4.659640 7.262754 7.304307 2.772236 6.561344 4.792438 3.173722 4.118213 4.343288 2.593879 6.282021 4.352996 3.757038 3.788524 2.601628 3.802685 3.125262 1.771867 0.000000 6.358356 6.410151 5.785212 6.555138 6.379443 2.166639 7.857942 4.768621 7.777955 5.249049 5.439224 4.566299 7.471489 2.769693 2.773401 1.092220 6.498254 8.667143 8.532866 3.397698 5.868979 4.542159 7.484126 6.204678 8.484763 8.458721 4.449624 8.173452 5.666325 4.347230 5.155933 5.682680 4.089651 7.626773 3.771007 2.533181 3.116410 3.125927 3.774082 2.549567 1.770928 1.771164 0.000000 2.564342 3.482233 3.306191 3.123448 3.775225 4.846633 2.118423 4.077017 3.202166 2.734954 4.481429 4.614457 4.340925 5.513511 5.963383 4.992466 1.083459 3.863303 4.394239 3.594372 2.154665 2.709987 4.060310 4.343922 2.455150 3.091573 4.669251 3.332936 2.750531 2.459661 3.824980 5.274125 5.489185 5.145164 5.796478 6.495896 5.113521 5.915467 6.225813 6.885706 4.535982 4.907968 6.063778 0.000000 5.068034 4.994310 4.639428 3.417328 3.891683 8.228477 3.089218 5.826243 2.142614 6.264820 5.303554 6.109504 3.385798 9.202246 8.731033 8.566238 3.966261 1.084003 2.164937 6.863689 4.665677 5.794779 4.573419 6.053684 3.007099 3.026738 6.753208 2.449234 6.601051 6.238157 7.149527 5.910212 7.174634 4.289323 9.226066 10.204767 9.115918 8.279444 8.745916 9.786042 8.462641 8.098588 9.639102 4.434677 0.000000 6.500401 6.294857 5.359030 3.924699 3.423821 7.696601 3.816157 6.125196 3.410860 7.389197 4.606856 5.819930 2.137951 8.649708 7.831203 8.402131 4.392867 2.166660 1.083477 6.372167 4.325034 5.357519 6.166747 7.285722 4.378501 3.211139 7.195462 4.292369 7.794194 6.993745 8.298873 4.757162 6.734873 2.470619 8.440633 9.632009 8.813842 7.380551 7.585143 8.907552 8.565947 7.993802 9.414352 5.218366 2.490679 0.000000 5.408732 5.784354 4.833853 3.940085 3.408264 4.651506 2.631750 5.217184 4.165091 5.554979 3.986769 4.859858 3.091008 5.201583 5.183088 5.636410 2.147397 3.925048 3.394587 3.246355 1.088190 2.113677 6.268610 6.660828 3.711670 2.426876 6.116749 4.946285 5.689049 4.848486 6.544146 4.155952 5.592547 3.296094 4.913064 6.261640 5.246512 5.211164 4.888107 6.247967 5.681106 5.668756 6.630513 3.105193 4.621867 3.787151 0.000000 1.014429 2.041857 3.312192 3.969330 5.306715 6.878469 4.571949 4.303025 3.837205 2.040190 5.966666 5.555467 6.233279 7.736902 7.987793 6.288225 4.180408 5.041288 6.134907 6.026091 5.276243 5.537598 2.255627 2.532890 4.136739 5.616042 4.378733 3.109726 2.348912 2.939788 2.488783 7.018814 6.391157 7.240583 8.343480 8.490909 7.257558 7.710241 8.575226 8.726161 5.662001 5.883851 7.200398 3.248568 5.357603 7.083213 6.202609 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:1.4191,2.8189,.7519;1.6453,2.6813,-.6968;1.1242,1.3502,-1.1955;1.8013,.1246,-.882;1.2048,-1.123,-1.2667;-3.574,-.3484,.2256;2.2441,-.7757,2.5772;-.0507,1.2973,-1.9113;3.0348,.0866,-.1956;.0273,3.1293,1.0927;-.0051,-1.1225,-1.9956;-.6136,.0681,-2.3213;1.848,-2.3446,-.9085;-4.5385,-.5362,1.4352;-3.9838,-1.3085,-.9166;-3.6139,1.1204,-.2516;1.0172,-.3781,2.1304;3.6457,-1.1199,.1221;3.0473,-2.3467,-.2387;-2.2408,-.6882,.6991;.0728,-1.3184,1.692;-1.1574,-.9828,1.1762;2.7182,2.7657,-.8857;1.1622,3.4874,-1.269;2.9774,-.0521,2.9097;2.5011,-1.8241,2.6729;-.56,2.2208,-2.1639;3.5098,1.0103,.1048;-.0571,3.2871,2.1699;-.6151,2.2861,.8232;-.361,4.0222,.5794;-.4417,-2.0672,-2.2995;-1.5269,.07,-2.9045;1.3867,-3.2798,-1.2077;-4.5312,-1.5678,1.791;-5.5504,-.2884,1.1058;-4.2713,.1253,2.2612;-3.3166,-1.2046,-1.7738;-3.9657,-2.3482,-.5846;-4.9989,-1.066,-1.2387;-3.3333,1.8037,.5526;-2.936,1.2771,-1.0919;-4.6276,1.3673,-.5747;.8067,.6796,2.0264;4.609,-1.1171,.6192;3.5387,-3.2808,.0059;.3149,-2.3761,1.7753;2.0237,3.5495,1.1121; 0.3932283 0.2258793 0.2064745 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= 1.68D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.21D-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 -870.596214979499 -870.596214979 1 8.665099850553e+02 -5.628653480954e+03 2.076406311403e+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= 820000000 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 80.41% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 8.55D+02 1.86D+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= 2.40D+02 2.03D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 3.16D+00 2.58D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 8.05D-03 5.94D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.49D-05 2.54D-04. 116 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.83D-08 7.96D-06. 28 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 2.20D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 3.06D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 867 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.789 -14.710 240.803 19.764 -8.823 242.325 665.159 -30.057 400.917 85.602 -30.521 450.864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106867.700S Fri Nov 1 19:06:40 2024 -14.41573 -10.37905 -10.35305 -10.34319 -10.33652 -10.33129 -10.31931 -10.31473 -10.31208 -10.31206 -10.31184 -10.30948 -10.30806 -10.30805 -10.30370 -10.30176 -10.29942 -10.29555 -10.29397 -10.28199 -10.27988 -10.27939 -1.02319 -1.00264 -0.98313 -0.96358 -0.95219 -0.91051 -0.90486 -0.87147 -0.85931 -0.84202 -0.81215 -0.80875 -0.80777 -0.76086 -0.74694 -0.74317 -0.73914 -0.71951 -0.69885 -0.67064 -0.64189 -0.63437 -0.62345 -0.61287 -0.60993 -0.60222 -0.58323 -0.57028 -0.56682 -0.56456 -0.56401 -0.55407 -0.54916 -0.54306 -0.53445 -0.52827 -0.52615 -0.51932 -0.51370 -0.51332 -0.50018 -0.48867 -0.48742 -0.48632 -0.48274 -0.47951 -0.46804 -0.46688 -0.46222 -0.45946 -0.45296 -0.42355 -0.41203 -0.39700 -0.37921 -0.35079 -0.34585 -0.26918 -0.17701 -0.15618 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 -0.252154 -0.501830 0.520364 0.733394 0.310396 0.074609 -0.411433 -0.172642 -0.500226 -0.404551 -0.467781 -0.174476 -0.053130 -0.478895 -0.590945 -0.357898 0.097113 -0.527983 -0.394581 0.461158 -0.216502 -0.009381 0.172159 0.153762 0.201650 0.183051 0.138841 0.148604 0.163453 0.131885 0.148757 0.139664 0.150654 0.144868 0.171485 0.175941 0.165880 0.139428 0.168917 0.171911 0.158553 0.129804 0.173174 0.215683 0.165033 0.157706 0.188894 0.257615 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 0.005462 -0.175910 0.520364 0.733394 0.310396 0.074609 -0.026732 -0.033801 -0.351621 0.039545 -0.328117 -0.023823 0.091739 0.034411 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5701 48.0856 52.7363 60.6884 63.6197 81.4904 87.0574 93.8783 110.2090 129.2916 155.2257 172.8141 180.2487 187.4579 201.0923 218.1233 224.0289 251.3034 267.9504 278.3802 285.1485 309.7565 339.0654 351.9445 360.8362 388.1935 405.6020 405.7262 437.7503 458.9433 475.9699 488.7731 515.7850 521.8719 563.6149 572.7556 592.2358 601.2778 645.7062 659.0690 695.2578 709.0874 759.0779 785.0334 801.9192 816.5580 827.6069 837.8871 868.4769 895.9873 906.9671 928.6324 929.7664 938.6181 940.2038 977.8975 980.2051 983.3158 985.1691 1002.5380 1008.2024 1017.0119 1026.1740 1038.0881 1044.3173 1054.7936 1062.9301 1098.5922 1119.6822 1152.7351 1162.9800 1169.0198 1174.6537 1197.4549 1198.9833 1204.3391 1213.5247 1246.6665 1263.8881 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Gaussian 16 1-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 CONF105 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 1815.2008227945 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 -0.0598532780 0.000000 1.472712 0.000000 2.456835 1.513896 0.000000 3.174063 2.568134 1.434908 0.000000 4.433827 3.871856 2.475546 1.435390 0.000000 5.936297 6.105006 5.194057 5.508630 5.065981 0.000000 4.115054 4.798850 4.472909 3.601727 3.997042 6.289921 0.000000 3.401154 2.503299 1.376785 2.421723 2.801709 4.437244 5.450717 0.000000 3.312654 2.985697 2.499373 1.412091 2.441183 6.636549 3.009580 3.732240 0.000000 1.466149 2.453801 3.099055 4.009339 5.003523 5.080914 4.729383 3.519448 4.468001 0.000000 5.011121 4.345026 2.833698 2.461465 1.412558 4.274356 5.107864 2.421671 3.734084 5.255132 0.000000 4.598133 3.817074 2.435404 2.811864 2.416027 3.927415 5.733536 1.412792 4.222501 4.630035 1.376068 0.000000 5.440782 5.034421 3.775968 2.469773 1.426316 5.888067 3.842930 4.227785 2.797769 6.105992 2.471791 3.725093 0.000000 6.871443 7.289555 6.522725 6.782344 6.374229 1.558430 6.882286 5.890875 7.771991 5.865148 5.715450 5.466452 7.039268 0.000000 7.000702 6.903107 5.765236 5.960061 5.203657 1.547396 7.160786 4.821738 7.192140 6.310319 4.126531 3.902093 5.923083 2.536824 0.000000 5.405769 5.503918 4.836625 5.541967 5.411349 1.544932 6.775958 3.934757 6.728830 4.370466 4.592914 3.793767 6.501518 2.538691 2.545336 0.000000 3.504624 4.212785 3.749650 3.153072 3.482861 4.970726 1.364957 4.503634 3.114055 3.789233 4.315485 4.761911 3.713768 5.601280 5.929526 5.419060 0.000000 4.568217 4.372806 3.767681 2.441015 2.808333 7.261587 2.847942 4.862175 1.389175 5.664879 4.220597 5.051992 2.406990 8.309478 7.702160 7.606595 3.390130 0.000000 5.505904 5.239821 4.275564 2.841334 2.439012 6.931804 3.322988 5.066877 2.433698 6.393660 3.728621 4.854851 1.373595 7.976480 7.139489 7.509412 3.689056 1.411825 0.000000 5.069195 5.329476 4.366636 4.415773 3.990666 1.455019 4.863062 3.943729 5.406763 4.457815 3.528201 3.513163 4.695337 2.417584 2.456255 2.461737 3.572004 5.930464 5.620805 0.000000 4.451238 4.916994 4.069941 3.419824 3.173839 4.048524 2.406796 4.454334 3.782961 4.488140 3.693632 4.301124 3.311569 4.684285 4.822919 4.828797 1.402960 3.907642 3.692151 2.595358 0.000000 4.612059 4.978832 4.034025 3.770437 3.401032 2.673240 3.684543 3.994554 4.538742 4.280181 3.377488 3.692184 3.902857 3.420378 3.531884 3.535064 2.450499 4.919309 4.641195 1.219939 1.375517 0.000000 2.090971 1.092654 2.154145 2.795752 4.190181 7.108067 4.975797 3.297646 2.784630 3.359642 4.875081 4.520912 5.183938 8.303580 7.843232 6.572956 4.676956 4.119974 5.163679 6.247579 5.506613 5.772600 0.000000 2.144028 1.100265 2.138798 3.444838 4.610603 6.275276 5.842793 2.584587 4.027948 2.644610 4.810573 3.994059 5.883258 7.483354 7.043144 5.426632 5.149660 5.415755 6.217032 5.734892 5.748933 5.598416 1.757500 0.000000 3.914980 4.717306 4.717305 3.973748 4.661626 7.086101 1.082508 5.850805 3.108923 4.703802 5.839783 6.346031 4.594444 7.674479 8.042165 7.403610 2.134465 3.059010 3.896400 5.702693 3.394533 4.579027 4.734181 5.769276 0.000000 5.139896 5.690895 5.190032 4.113885 4.206210 6.713685 1.083674 6.104890 3.487736 5.757853 5.344956 6.182477 3.677412 7.262700 7.429889 7.390245 2.141797 2.883209 3.008102 5.260384 2.667271 4.041305 5.811859 6.748601 1.850120 0.000000 3.574439 2.688460 2.128951 3.407856 3.885920 4.625479 6.270625 1.084456 4.620808 3.431667 3.393139 2.159107 5.312007 6.031894 5.072847 3.767455 5.261470 5.837309 6.130288 4.414050 5.272060 4.666509 3.560528 2.317610 6.589456 7.009033 0.000000 2.839084 2.628887 2.738091 2.162630 3.427094 7.213917 3.302192 4.101674 1.081235 4.194448 4.616849 4.876023 3.878623 8.302819 7.910313 7.133381 3.499072 2.134642 3.406076 6.025508 4.444618 5.186757 2.165470 3.678920 3.046185 3.955564 4.814104 0.000000 2.099791 3.388703 4.058642 4.771674 5.731593 5.418993 4.686975 4.540431 5.039716 1.091934 6.066161 5.553584 6.694874 5.936354 6.787085 4.817551 3.819549 6.109500 6.868573 4.768043 4.632054 4.519970 4.160616 3.654151 4.572272 5.737737 4.491351 4.708552 0.000000 2.103958 2.752414 2.824179 3.663175 4.393372 4.006660 4.541650 2.962069 4.381525 1.093698 4.465014 3.848054 5.523505 4.871742 5.224611 3.392191 3.386915 5.499739 6.000262 3.391887 3.771076 3.332407 3.776347 2.996476 4.767260 5.479616 2.988360 4.376971 1.768280 0.000000 2.155623 2.729893 3.534951 4.690758 5.686249 5.436081 5.813662 3.704766 5.255656 1.100774 5.764158 4.910525 6.901477 6.242062 6.616585 4.437580 4.864984 6.534917 7.269723 5.073042 5.472567 5.103053 3.634136 2.454146 5.759855 6.837738 3.287996 4.927469 1.778366 1.771443 0.000000 6.053658 5.428799 3.917847 3.441567 2.160790 4.375165 5.715183 3.409325 4.599041 6.223376 1.084157 2.142281 2.693416 5.751214 3.877404 4.941384 4.960353 4.844369 4.061704 3.758971 4.093525 3.710539 5.944788 5.872644 6.548705 5.783004 4.291738 5.555684 6.985077 5.360283 6.736153 0.000000 5.441019 4.664308 3.404185 3.895022 3.401180 3.763435 6.707110 2.161538 5.305485 5.268115 2.136311 1.083716 4.604853 5.317017 3.447891 3.535024 5.658946 6.110023 5.819788 3.751028 5.061085 4.230475 5.418823 4.645993 7.355855 7.135820 2.471701 5.942119 6.185452 4.431554 5.396061 2.472121 0.000000 6.405815 5.988487 4.637429 3.444952 2.165228 5.937671 4.618572 4.848768 3.882437 6.943771 2.685496 4.055718 1.084861 7.044202 5.728178 6.729120 4.438402 3.396558 2.137103 4.848798 3.739159 4.175045 6.198758 6.771176 5.468175 4.291847 5.912679 4.963386 7.524369 6.253875 7.718015 2.450518 4.752780 0.000000 7.465149 7.898914 7.029746 7.078838 6.515293 2.203023 6.866635 6.480056 7.995557 6.582553 5.917940 5.910548 6.970286 1.091213 2.774496 3.498586 5.684663 8.357530 7.884131 2.685518 4.611856 3.478943 8.859885 8.205676 7.741323 7.092021 6.764975 8.610861 6.612924 5.579028 7.078601 5.805645 5.809938 6.851617 0.000000 7.638971 7.990377 7.247834 7.626905 7.208181 2.164327 7.947134 6.470281 8.691412 6.541507 6.408143 6.020313 7.938611 1.092612 2.754107 2.752718 6.647631 9.285892 8.942245 3.358383 5.746759 4.448140 9.036750 8.059462 8.719696 8.345093 6.472319 9.207326 6.640213 5.573646 6.766682 6.392107 5.692017 7.900868 1.773421 0.000000 6.474101 7.091490 6.523857 6.837879 6.632654 2.203222 6.585004 6.049601 7.708269 5.372835 6.154499 5.863592 7.320735 1.091430 3.498157 2.781546 5.313999 8.294931 8.119203 2.687935 4.613007 3.478780 8.107274 7.299939 7.279810 7.059380 6.143851 8.122693 5.269215 4.483896 5.771044 6.346105 5.849737 7.459277 1.776277 1.772641 0.000000 6.707744 6.393751 5.155797 5.362402 4.550473 2.190209 7.073647 4.116413 6.670721 6.179080 3.319891 3.037405 5.359245 3.498250 1.091171 2.794803 5.891295 7.216317 6.645250 2.745739 4.848973 3.662461 7.278085 6.506090 7.929510 7.348602 4.414077 7.418499 6.808223 5.121302 6.449234 3.047234 2.471018 5.171797 3.783463 3.757816 4.354460 0.000000 7.581637 7.536046 6.321321 6.281904 5.357313 2.192991 7.143657 5.511623 7.422111 6.982896 4.379469 4.482363 5.822747 2.773329 1.091574 3.502304 6.006833 7.742241 7.021504 2.716439 4.749011 3.584894 8.421267 7.798627 8.104867 7.259847 5.913457 8.224235 7.390609 5.889498 7.411585 3.929218 4.144559 5.468480 2.563624 3.100246 3.782904 1.772972 0.000000 7.761808 7.647309 6.582760 6.912905 6.204029 2.165575 8.191887 5.524768 8.182774 6.949768 5.051112 4.657186 6.973090 2.764571 1.092294 2.770072 6.929480 8.751244 8.208576 3.391921 5.863035 4.538293 8.623247 7.661197 9.047577 8.492656 5.600261 8.860802 7.415510 5.891243 7.120822 4.784963 4.014956 6.758488 3.106368 2.530942 3.768079 1.770772 1.771822 0.000000 4.863726 5.207491 4.809481 5.589476 5.698241 2.190046 6.469957 4.135621 6.637914 3.652789 5.112016 4.320736 6.796268 2.776070 3.502488 1.091950 5.116307 7.578923 7.652679 2.724777 4.758963 3.590039 6.294049 5.134482 6.987504 7.190068 3.904481 6.903465 3.943326 2.773985 3.709084 5.610684 4.268543 7.156726 3.786177 3.098075 2.572191 3.802899 4.351031 3.770719 0.000000 4.974280 4.807926 4.062204 4.880044 4.789279 2.187484 6.671575 2.999537 6.153988 4.121223 3.894165 2.892562 6.003082 3.498909 2.795312 1.090881 5.361941 7.109038 7.046905 2.748274 4.851762 3.662622 5.850506 4.659640 7.262754 7.304307 2.772236 6.561344 4.792438 3.173722 4.118213 4.343288 2.593879 6.282021 4.352996 3.757038 3.788524 2.601628 3.802685 3.125262 1.771867 0.000000 6.358356 6.410151 5.785212 6.555138 6.379443 2.166639 7.857942 4.768621 7.777955 5.249049 5.439224 4.566299 7.471489 2.769693 2.773401 1.092220 6.498254 8.667143 8.532866 3.397698 5.868979 4.542159 7.484126 6.204678 8.484763 8.458721 4.449624 8.173452 5.666325 4.347230 5.155933 5.682680 4.089651 7.626773 3.771007 2.533181 3.116410 3.125927 3.774082 2.549567 1.770928 1.771164 0.000000 2.564342 3.482233 3.306191 3.123448 3.775225 4.846633 2.118423 4.077017 3.202166 2.734954 4.481429 4.614457 4.340925 5.513511 5.963383 4.992466 1.083459 3.863303 4.394239 3.594372 2.154665 2.709987 4.060310 4.343922 2.455150 3.091573 4.669251 3.332936 2.750531 2.459661 3.824980 5.274125 5.489185 5.145164 5.796478 6.495896 5.113521 5.915467 6.225813 6.885706 4.535982 4.907968 6.063778 0.000000 5.068034 4.994310 4.639428 3.417328 3.891683 8.228477 3.089218 5.826243 2.142614 6.264820 5.303554 6.109504 3.385798 9.202246 8.731033 8.566238 3.966261 1.084003 2.164937 6.863689 4.665677 5.794779 4.573419 6.053684 3.007099 3.026738 6.753208 2.449234 6.601051 6.238157 7.149527 5.910212 7.174634 4.289323 9.226066 10.204767 9.115918 8.279444 8.745916 9.786042 8.462641 8.098588 9.639102 4.434677 0.000000 6.500401 6.294857 5.359030 3.924699 3.423821 7.696601 3.816157 6.125196 3.410860 7.389197 4.606856 5.819930 2.137951 8.649708 7.831203 8.402131 4.392867 2.166660 1.083477 6.372167 4.325034 5.357519 6.166747 7.285722 4.378501 3.211139 7.195462 4.292369 7.794194 6.993745 8.298873 4.757162 6.734873 2.470619 8.440633 9.632009 8.813842 7.380551 7.585143 8.907552 8.565947 7.993802 9.414352 5.218366 2.490679 0.000000 5.408732 5.784354 4.833853 3.940085 3.408264 4.651506 2.631750 5.217184 4.165091 5.554979 3.986769 4.859858 3.091008 5.201583 5.183088 5.636410 2.147397 3.925048 3.394587 3.246355 1.088190 2.113677 6.268610 6.660828 3.711670 2.426876 6.116749 4.946285 5.689049 4.848486 6.544146 4.155952 5.592547 3.296094 4.913064 6.261640 5.246512 5.211164 4.888107 6.247967 5.681106 5.668756 6.630513 3.105193 4.621867 3.787151 0.000000 1.014429 2.041857 3.312192 3.969330 5.306715 6.878469 4.571949 4.303025 3.837205 2.040190 5.966666 5.555467 6.233279 7.736902 7.987793 6.288225 4.180408 5.041288 6.134907 6.026091 5.276243 5.537598 2.255627 2.532890 4.136739 5.616042 4.378733 3.109726 2.348912 2.939788 2.488783 7.018814 6.391157 7.240583 8.343480 8.490909 7.257558 7.710241 8.575226 8.726161 5.662001 5.883851 7.200398 3.248568 5.357603 7.083213 6.202609 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:1.4191,2.8189,.7519;1.6453,2.6813,-.6968;1.1242,1.3502,-1.1955;1.8013,.1246,-.882;1.2048,-1.123,-1.2667;-3.574,-.3484,.2256;2.2441,-.7757,2.5772;-.0507,1.2973,-1.9113;3.0348,.0866,-.1956;.0273,3.1293,1.0927;-.0051,-1.1225,-1.9956;-.6136,.0681,-2.3213;1.848,-2.3446,-.9085;-4.5385,-.5362,1.4352;-3.9838,-1.3085,-.9166;-3.6139,1.1204,-.2516;1.0172,-.3781,2.1304;3.6457,-1.1199,.1221;3.0473,-2.3467,-.2387;-2.2408,-.6882,.6991;.0728,-1.3184,1.692;-1.1574,-.9828,1.1762;2.7182,2.7657,-.8857;1.1622,3.4874,-1.269;2.9774,-.0521,2.9097;2.5011,-1.8241,2.6729;-.56,2.2208,-2.1639;3.5098,1.0103,.1048;-.0571,3.2871,2.1699;-.6151,2.2861,.8232;-.361,4.0222,.5794;-.4417,-2.0672,-2.2995;-1.5269,.07,-2.9045;1.3867,-3.2798,-1.2077;-4.5312,-1.5678,1.791;-5.5504,-.2884,1.1058;-4.2713,.1253,2.2612;-3.3166,-1.2046,-1.7738;-3.9657,-2.3482,-.5846;-4.9989,-1.066,-1.2387;-3.3333,1.8037,.5526;-2.936,1.2771,-1.0919;-4.6276,1.3673,-.5747;.8067,.6796,2.0264;4.609,-1.1171,.6192;3.5387,-3.2808,.0059;.3149,-2.3761,1.7753;2.0237,3.5495,1.1121; 0.3932283 0.2258793 0.2064745 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= 1.68D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.21D-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 -870.596214979414 -870.596214979567 -0.000000000154 -870.596214980 2 8.665099841705e+02 -5.628653473935e+03 2.076406305268e+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. PT1337S Fri Nov 1 19:14:19 2024 -14.41573 -10.37905 -10.35305 -10.34319 -10.33652 -10.33129 -10.31931 -10.31473 -10.31208 -10.31206 -10.31184 -10.30948 -10.30806 -10.30805 -10.30370 -10.30176 -10.29942 -10.29555 -10.29397 -10.28199 -10.27988 -10.27939 -1.02319 -1.00264 -0.98313 -0.96358 -0.95219 -0.91051 -0.90486 -0.87147 -0.85931 -0.84202 -0.81215 -0.80875 -0.80777 -0.76086 -0.74694 -0.74317 -0.73914 -0.71951 -0.69885 -0.67064 -0.64189 -0.63437 -0.62345 -0.61287 -0.60993 -0.60222 -0.58323 -0.57028 -0.56682 -0.56456 -0.56401 -0.55407 -0.54916 -0.54306 -0.53445 -0.52827 -0.52615 -0.51932 -0.51370 -0.51332 -0.50018 -0.48867 -0.48742 -0.48632 -0.48274 -0.47951 -0.46804 -0.46688 -0.46222 -0.45946 -0.45296 -0.42355 -0.41203 -0.39700 -0.37921 -0.35079 -0.34585 -0.26918 -0.17701 -0.15618 -0.12177 -0.11575 -0.10918 -0.10184 -0.09777 -0.09098 -0.08289 -0.07634 -0.07491 -0.06964 -0.06506 -0.06116 -0.05398 -0.05304 -0.05120 -0.04827 -0.04583 -0.04399 -0.03847 -0.03478 -0.03373 -0.03141 -0.02588 -0.02404 -0.01839 -0.01653 -0.01386 -0.01083 -0.00914 -0.00406 -0.00214 0.00205 0.00798 0.01248 0.01454 0.01599 0.01745 0.02120 0.02494 0.02919 0.03275 0.03572 0.03824 0.04268 0.04460 0.04926 0.05215 0.05519 0.05675 0.05736 0.06217 0.06573 0.06847 0.07078 0.07212 0.07676 0.07818 0.08075 0.08251 0.08360 0.08671 0.09249 0.09442 0.09757 0.09897 0.10109 0.10288 0.10515 0.11052 0.11106 0.11259 0.11531 0.12110 0.12284 0.12587 0.12652 0.12829 0.13215 0.13459 0.13548 0.13609 0.13695 0.14031 0.14319 0.14506 0.14619 0.14744 0.15078 0.15257 0.15625 0.15688 0.15802 0.16028 0.16275 0.16535 0.16940 0.17337 0.17610 0.17859 0.18068 0.18283 0.18360 0.19049 0.19292 0.19356 0.19759 0.19776 0.20177 0.20653 0.20815 0.21122 0.21369 0.21977 0.22065 0.22544 0.23072 0.23524 0.23981 0.24738 0.24976 0.25475 0.25814 0.26636 0.27077 0.27248 0.27700 0.28521 0.29113 0.29510 0.30359 0.32961 0.33977 0.35197 0.35982 0.36830 0.37064 0.37402 0.38141 0.38826 0.38984 0.40167 0.40582 0.41684 0.41908 0.42654 0.42937 0.43424 0.44137 0.44530 0.44728 0.45780 0.45918 0.46453 0.47082 0.47729 0.48549 0.49006 0.49303 0.50306 0.50535 0.51128 0.51222 0.52005 0.52259 0.52453 0.52727 0.53345 0.54001 0.54356 0.54837 0.55397 0.55869 0.56458 0.56956 0.57432 0.57633 0.57787 0.58297 0.58667 0.58873 0.59266 0.59689 0.59781 0.60778 0.60828 0.61011 0.61187 0.61731 0.61955 0.62310 0.62710 0.62869 0.63367 0.63751 0.63871 0.64325 0.64601 0.65147 0.65603 0.66242 0.66677 0.67030 0.67693 0.68144 0.68520 0.68982 0.69836 0.70397 0.71149 0.72083 0.72444 0.73413 0.73836 0.74401 0.74986 0.75294 0.76195 0.76603 0.77772 0.79189 0.79700 0.79806 0.80712 0.81634 0.82257 0.83553 0.83762 0.84725 0.85691 0.86355 0.86989 0.87542 0.88233 0.89503 0.90213 0.90779 0.92002 0.92643 0.93238 0.93461 0.94548 0.95474 0.96150 0.97690 0.97787 0.98645 0.99844 1.00540 1.01636 1.01994 1.03065 1.03636 1.04031 1.05126 1.05316 1.07862 1.08182 1.08391 1.09890 1.10796 1.11056 1.12739 1.14574 1.14888 1.16195 1.17688 1.20596 1.22205 1.24476 1.26498 1.27730 1.27947 1.29039 1.31660 1.32439 1.32944 1.33333 1.33728 1.34995 1.35358 1.35685 1.36517 1.37500 1.38398 1.38598 1.38820 1.39156 1.40249 1.41176 1.41804 1.42193 1.42933 1.43681 1.44703 1.45382 1.45995 1.46167 1.47125 1.47341 1.48191 1.48965 1.49622 1.50392 1.50614 1.50959 1.51992 1.52182 1.52906 1.53488 1.54271 1.54704 1.55702 1.56444 1.57094 1.57433 1.58418 1.58982 1.59455 1.60165 1.61337 1.61722 1.62525 1.63073 1.64166 1.64488 1.64897 1.65340 1.65600 1.66739 1.66960 1.67899 1.68688 1.69522 1.70276 1.71176 1.72016 1.72788 1.73032 1.73904 1.74644 1.75417 1.76329 1.77649 1.78517 1.78805 1.80318 1.80613 1.81539 1.82116 1.82704 1.83157 1.84051 1.84991 1.85504 1.85937 1.87786 1.88353 1.88600 1.88800 1.88990 1.91320 1.92236 1.92414 1.93378 1.95863 1.96702 1.98884 1.99156 2.00231 2.01366 2.02666 2.03728 2.04146 2.04917 2.05860 2.06307 2.07701 2.08493 2.08919 2.09297 2.09791 2.09875 2.10463 2.12048 2.13070 2.17005 2.18712 2.19394 2.20908 2.23734 2.25988 2.27534 2.28418 2.28973 2.31155 2.31581 2.32567 2.33116 2.33799 2.36252 2.37439 2.37922 2.38406 2.38629 2.39127 2.39997 2.41107 2.41378 2.42829 2.43496 2.43749 2.44587 2.44871 2.45258 2.46095 2.48542 2.49061 2.49723 2.50732 2.52348 2.53223 2.53390 2.54227 2.54857 2.55542 2.57583 2.57720 2.59749 2.60565 2.61460 2.62417 2.62845 2.63526 2.63920 2.64634 2.64852 2.66104 2.66231 2.66569 2.67593 2.68668 2.69963 2.70742 2.71016 2.72379 2.72741 2.73197 2.74943 2.75755 2.76367 2.77902 2.78572 2.79025 2.79403 2.79684 2.80756 2.81623 2.82313 2.83168 2.84011 2.85142 2.86891 2.87754 2.88105 2.89158 2.91752 2.92222 2.92594 2.93566 2.94076 2.95155 2.97490 2.99560 3.00933 3.01304 3.03555 3.04736 3.07410 3.08629 3.10729 3.11737 3.12208 3.12854 3.15623 3.17174 3.22707 3.26176 3.30060 3.31928 3.33540 3.37483 3.37757 3.42059 3.43093 3.45387 3.47839 3.49279 3.50371 3.50652 3.58329 3.60445 3.62215 3.65887 3.67776 3.68247 3.69078 3.70878 3.71011 3.71598 3.72380 3.72963 3.75277 3.75686 3.90847 3.91870 3.92963 3.95218 4.01414 4.09521 4.10330 4.12595 4.16437 4.17499 4.23545 4.26834 4.32371 4.67664 4.70156 4.72182 4.76242 23.40377 23.48158 23.67184 23.71165 23.74957 23.77857 23.83014 23.84230 23.84868 23.85773 23.85780 23.87140 23.89158 23.90100 23.92050 23.98243 24.00838 24.01624 24.05990 24.07059 24.99600 35.46989 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 -0.252154 -0.501830 0.520364 0.733395 0.310396 0.074610 -0.411433 -0.172641 -0.500226 -0.404551 -0.467781 -0.174476 -0.053130 -0.478895 -0.590945 -0.357898 0.097113 -0.527983 -0.394581 0.461158 -0.216502 -0.009381 0.172159 0.153762 0.201650 0.183051 0.138841 0.148604 0.163453 0.131885 0.148757 0.139664 0.150654 0.144868 0.171485 0.175941 0.165880 0.139428 0.168917 0.171911 0.158553 0.129804 0.173174 0.215683 0.165033 0.157706 0.188894 0.257615 1.00000 0.4093 -0.9846 2.8010 2.9971 -85.4221 -104.9874 -118.6549 -0.6805 11.0002 -2.1699 17.5994 -1.9659 -15.6334 -0.6805 11.0002 -2.1699 -36.2516 18.2398 25.9405 34.1839 -12.6573 36.0780 2.7644 -1.5714 9.8533 -6.6340 -4079.3528 -1952.5229 -1606.7543 6.9046 106.8173 24.2964 32.0275 101.7831 0.9225 -1056.1835 -1014.0933 -590.1452 -26.0333 30.7133 -3.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-11-01T00:00:00.000 0 Wavefunction terbinafine CONF105 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.596215 RMSD=7.062e-09 Dipole=-0.1013208,0.4064892,-1.1022182 Quadrupole=8.0230736,-1.4034169,-6.6196567,0.3536623,-12.889889,-1.6160371 PG=C01 [X(C21H26N1)] 0 1.1678941556 -2.8115352582 -1.1323933575 0 1.7259342198 -2.6967524422 0.2256555322 0 1.3337399813 -1.3770246071 0.8552463231 0 1.9171312745 -0.142659549 0.4137063859 0 1.425082309 1.0950687287 0.9487411165 0 -3.5689514352 0.319060847 0.6000280678 0 1.5385610474 0.8173291579 -3.0370246318 0 0.3584480588 -1.3424652919 1.826403987 0 2.9562065137 -0.0865237923 -0.5408468045 0 -0.2645432279 -3.1239056466 -1.1442631159 0 0.4188117507 1.0757922887 1.9398856235 0 -0.0949797122 -0.1233007882 2.3777873907 0 1.9650476109 2.3259707518 0.4715679009 0 -4.7895459276 0.5215714746 -0.34751768 0 -3.7020414106 1.257835865 1.8229028566 0 -3.4940708978 -1.1576685152 1.0477770021 0 0.4504803952 0.4055870169 -2.3231213812 0 3.4742311689 1.1284480438 -0.9713136699 0 2.974736434 2.3457436907 -0.4595066675 0 -2.3836382115 0.6739538023 -0.16558477 0 -0.366778366 1.3333277258 -1.6600369014 0 -1.4420107432 0.9824556708 -0.8772143461 0 2.8133886584 -2.7784191056 0.1573402986 0 1.3909915154 -3.5149056619 0.8806528976 0 2.1750141721 0.1033941151 -3.5440240845 0 1.7645332217 1.8685797024 -3.1717752708 0 -0.0764754069 -2.2727705519 2.174854392 0 3.3491864138 -1.0024979766 -0.9599258991 0 -0.5979147729 -3.2642563426 -2.1745466111 0 -0.8274516892 -2.2888998117 -0.7175611068 0 -0.520961284 -4.0273829732 -0.5700831352 0 0.0639103381 2.012943482 2.3536366796 0 -0.8469143787 -0.1399036927 3.1580168785 0 1.5849787648 3.2534881846 0.886517691 0 -4.8670172804 1.5589344771 -0.677096879 0 -5.6961223369 0.262768854 0.2046978148 0 -4.7215956884 -0.1246376793 -1.2244526039 0 -2.8530127721 1.1433729754 2.4987002803 0 -3.7635784547 2.3029845706 1.5140172512 0 -4.6135466647 1.0044640055 2.3688572982 0 -3.4080974364 -1.8259497693 0.1884962277 0 -2.6385241703 -1.3245063447 1.7036934121 0 -4.4039558829 -1.4155070372 1.5941947244 0 0.2716238541 -0.6548415228 -2.1912696698 0 4.29481555 1.1391559728 -1.6795437798 0 3.3940804254 3.2864951692 -0.7957486446 0 -0.1524616114 2.3935294456 -1.7791921399 0 1.672715301 -3.5327437373 -1.6364574605 Gaussian 16 1-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:1.1679,-2.8115,-1.1324;1.7259,-2.6968,.2257;1.3337,-1.377,.8552;1.9171,-.1427,.4137;1.4251,1.0951,.9487;-3.569,.3191,.6;1.5386,.8173,-3.037;.3584,-1.3425,1.8264;2.9562,-.0865,-.5408;-.2645,-3.1239,-1.1443;.4188,1.0758,1.9399;-.095,-.1233,2.3778;1.965,2.326,.4716;-4.7895,.5216,-.3475;-3.702,1.2578,1.8229;-3.4941,-1.1577,1.0478;.4505,.4056,-2.3231;3.4742,1.1284,-.9713;2.9747,2.3457,-.4595;-2.3836,.674,-.1656;-.3668,1.3333,-1.66;-1.442,.9825,-.8772;2.8134,-2.7784,.1573;1.391,-3.5149,.8807;2.175,.1034,-3.544;1.7645,1.8686,-3.1718;-.0765,-2.2728,2.1749;3.3492,-1.0025,-.9599;-.5979,-3.2643,-2.1745;-.8275,-2.2889,-.7176;-.521,-4.0274,-.5701;.0639,2.0129,2.3536;-.8469,-.1399,3.158;1.585,3.2535,.8865;-4.867,1.5589,-.6771;-5.6961,.2628,.2047;-4.7216,-.1246,-1.2245;-2.853,1.1434,2.4987;-3.7636,2.303,1.514;-4.6135,1.0045,2.3689;-3.4081,-1.8259,.1885;-2.6385,-1.3245,1.7037;-4.404,-1.4155,1.5942;.2716,-.6548,-2.1913;4.2948,1.1392,-1.6795;3.3941,3.2865,-.7957;-.1525,2.3935,-1.7792;1.6727,-3.5327,-1.6365; 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 CONF105 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 1815.2008227945 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 -0.0598532780 0.000000 1.472712 0.000000 2.456835 1.513896 0.000000 3.174063 2.568134 1.434908 0.000000 4.433827 3.871856 2.475546 1.435390 0.000000 5.936297 6.105006 5.194057 5.508630 5.065981 0.000000 4.115054 4.798850 4.472909 3.601727 3.997042 6.289921 0.000000 3.401154 2.503299 1.376785 2.421723 2.801709 4.437244 5.450717 0.000000 3.312654 2.985697 2.499373 1.412091 2.441183 6.636549 3.009580 3.732240 0.000000 1.466149 2.453801 3.099055 4.009339 5.003523 5.080914 4.729383 3.519448 4.468001 0.000000 5.011121 4.345026 2.833698 2.461465 1.412558 4.274356 5.107864 2.421671 3.734084 5.255132 0.000000 4.598133 3.817074 2.435404 2.811864 2.416027 3.927415 5.733536 1.412792 4.222501 4.630035 1.376068 0.000000 5.440782 5.034421 3.775968 2.469773 1.426316 5.888067 3.842930 4.227785 2.797769 6.105992 2.471791 3.725093 0.000000 6.871443 7.289555 6.522725 6.782344 6.374229 1.558430 6.882286 5.890875 7.771991 5.865148 5.715450 5.466452 7.039268 0.000000 7.000702 6.903107 5.765236 5.960061 5.203657 1.547396 7.160786 4.821738 7.192140 6.310319 4.126531 3.902093 5.923083 2.536824 0.000000 5.405769 5.503918 4.836625 5.541967 5.411349 1.544932 6.775958 3.934757 6.728830 4.370466 4.592914 3.793767 6.501518 2.538691 2.545336 0.000000 3.504624 4.212785 3.749650 3.153072 3.482861 4.970726 1.364957 4.503634 3.114055 3.789233 4.315485 4.761911 3.713768 5.601280 5.929526 5.419060 0.000000 4.568217 4.372806 3.767681 2.441015 2.808333 7.261587 2.847942 4.862175 1.389175 5.664879 4.220597 5.051992 2.406990 8.309478 7.702160 7.606595 3.390130 0.000000 5.505904 5.239821 4.275564 2.841334 2.439012 6.931804 3.322988 5.066877 2.433698 6.393660 3.728621 4.854851 1.373595 7.976480 7.139489 7.509412 3.689056 1.411825 0.000000 5.069195 5.329476 4.366636 4.415773 3.990666 1.455019 4.863062 3.943729 5.406763 4.457815 3.528201 3.513163 4.695337 2.417584 2.456255 2.461737 3.572004 5.930464 5.620805 0.000000 4.451238 4.916994 4.069941 3.419824 3.173839 4.048524 2.406796 4.454334 3.782961 4.488140 3.693632 4.301124 3.311569 4.684285 4.822919 4.828797 1.402960 3.907642 3.692151 2.595358 0.000000 4.612059 4.978832 4.034025 3.770437 3.401032 2.673240 3.684543 3.994554 4.538742 4.280181 3.377488 3.692184 3.902857 3.420378 3.531884 3.535064 2.450499 4.919309 4.641195 1.219939 1.375517 0.000000 2.090971 1.092654 2.154145 2.795752 4.190181 7.108067 4.975797 3.297646 2.784630 3.359642 4.875081 4.520912 5.183938 8.303580 7.843232 6.572956 4.676956 4.119974 5.163679 6.247579 5.506613 5.772600 0.000000 2.144028 1.100265 2.138798 3.444838 4.610603 6.275276 5.842793 2.584587 4.027948 2.644610 4.810573 3.994059 5.883258 7.483354 7.043144 5.426632 5.149660 5.415755 6.217032 5.734892 5.748933 5.598416 1.757500 0.000000 3.914980 4.717306 4.717305 3.973748 4.661626 7.086101 1.082508 5.850805 3.108923 4.703802 5.839783 6.346031 4.594444 7.674479 8.042165 7.403610 2.134465 3.059010 3.896400 5.702693 3.394533 4.579027 4.734181 5.769276 0.000000 5.139896 5.690895 5.190032 4.113885 4.206210 6.713685 1.083674 6.104890 3.487736 5.757853 5.344956 6.182477 3.677412 7.262700 7.429889 7.390245 2.141797 2.883209 3.008102 5.260384 2.667271 4.041305 5.811859 6.748601 1.850120 0.000000 3.574439 2.688460 2.128951 3.407856 3.885920 4.625479 6.270625 1.084456 4.620808 3.431667 3.393139 2.159107 5.312007 6.031894 5.072847 3.767455 5.261470 5.837309 6.130288 4.414050 5.272060 4.666509 3.560528 2.317610 6.589456 7.009033 0.000000 2.839084 2.628887 2.738091 2.162630 3.427094 7.213917 3.302192 4.101674 1.081235 4.194448 4.616849 4.876023 3.878623 8.302819 7.910313 7.133381 3.499072 2.134642 3.406076 6.025508 4.444618 5.186757 2.165470 3.678920 3.046185 3.955564 4.814104 0.000000 2.099791 3.388703 4.058642 4.771674 5.731593 5.418993 4.686975 4.540431 5.039716 1.091934 6.066161 5.553584 6.694874 5.936354 6.787085 4.817551 3.819549 6.109500 6.868573 4.768043 4.632054 4.519970 4.160616 3.654151 4.572272 5.737737 4.491351 4.708552 0.000000 2.103958 2.752414 2.824179 3.663175 4.393372 4.006660 4.541650 2.962069 4.381525 1.093698 4.465014 3.848054 5.523505 4.871742 5.224611 3.392191 3.386915 5.499739 6.000262 3.391887 3.771076 3.332407 3.776347 2.996476 4.767260 5.479616 2.988360 4.376971 1.768280 0.000000 2.155623 2.729893 3.534951 4.690758 5.686249 5.436081 5.813662 3.704766 5.255656 1.100774 5.764158 4.910525 6.901477 6.242062 6.616585 4.437580 4.864984 6.534917 7.269723 5.073042 5.472567 5.103053 3.634136 2.454146 5.759855 6.837738 3.287996 4.927469 1.778366 1.771443 0.000000 6.053658 5.428799 3.917847 3.441567 2.160790 4.375165 5.715183 3.409325 4.599041 6.223376 1.084157 2.142281 2.693416 5.751214 3.877404 4.941384 4.960353 4.844369 4.061704 3.758971 4.093525 3.710539 5.944788 5.872644 6.548705 5.783004 4.291738 5.555684 6.985077 5.360283 6.736153 0.000000 5.441019 4.664308 3.404185 3.895022 3.401180 3.763435 6.707110 2.161538 5.305485 5.268115 2.136311 1.083716 4.604853 5.317017 3.447891 3.535024 5.658946 6.110023 5.819788 3.751028 5.061085 4.230475 5.418823 4.645993 7.355855 7.135820 2.471701 5.942119 6.185452 4.431554 5.396061 2.472121 0.000000 6.405815 5.988487 4.637429 3.444952 2.165228 5.937671 4.618572 4.848768 3.882437 6.943771 2.685496 4.055718 1.084861 7.044202 5.728178 6.729120 4.438402 3.396558 2.137103 4.848798 3.739159 4.175045 6.198758 6.771176 5.468175 4.291847 5.912679 4.963386 7.524369 6.253875 7.718015 2.450518 4.752780 0.000000 7.465149 7.898914 7.029746 7.078838 6.515293 2.203023 6.866635 6.480056 7.995557 6.582553 5.917940 5.910548 6.970286 1.091213 2.774496 3.498586 5.684663 8.357530 7.884131 2.685518 4.611856 3.478943 8.859885 8.205676 7.741323 7.092021 6.764975 8.610861 6.612924 5.579028 7.078601 5.805645 5.809938 6.851617 0.000000 7.638971 7.990377 7.247834 7.626905 7.208181 2.164327 7.947134 6.470281 8.691412 6.541507 6.408143 6.020313 7.938611 1.092612 2.754107 2.752718 6.647631 9.285892 8.942245 3.358383 5.746759 4.448140 9.036750 8.059462 8.719696 8.345093 6.472319 9.207326 6.640213 5.573646 6.766682 6.392107 5.692017 7.900868 1.773421 0.000000 6.474101 7.091490 6.523857 6.837879 6.632654 2.203222 6.585004 6.049601 7.708269 5.372835 6.154499 5.863592 7.320735 1.091430 3.498157 2.781546 5.313999 8.294931 8.119203 2.687935 4.613007 3.478780 8.107274 7.299939 7.279810 7.059380 6.143851 8.122693 5.269215 4.483896 5.771044 6.346105 5.849737 7.459277 1.776277 1.772641 0.000000 6.707744 6.393751 5.155797 5.362402 4.550473 2.190209 7.073647 4.116413 6.670721 6.179080 3.319891 3.037405 5.359245 3.498250 1.091171 2.794803 5.891295 7.216317 6.645250 2.745739 4.848973 3.662461 7.278085 6.506090 7.929510 7.348602 4.414077 7.418499 6.808223 5.121302 6.449234 3.047234 2.471018 5.171797 3.783463 3.757816 4.354460 0.000000 7.581637 7.536046 6.321321 6.281904 5.357313 2.192991 7.143657 5.511623 7.422111 6.982896 4.379469 4.482363 5.822747 2.773329 1.091574 3.502304 6.006833 7.742241 7.021504 2.716439 4.749011 3.584894 8.421267 7.798627 8.104867 7.259847 5.913457 8.224235 7.390609 5.889498 7.411585 3.929218 4.144559 5.468480 2.563624 3.100246 3.782904 1.772972 0.000000 7.761808 7.647309 6.582760 6.912905 6.204029 2.165575 8.191887 5.524768 8.182774 6.949768 5.051112 4.657186 6.973090 2.764571 1.092294 2.770072 6.929480 8.751244 8.208576 3.391921 5.863035 4.538293 8.623247 7.661197 9.047577 8.492656 5.600261 8.860802 7.415510 5.891243 7.120822 4.784963 4.014956 6.758488 3.106368 2.530942 3.768079 1.770772 1.771822 0.000000 4.863726 5.207491 4.809481 5.589476 5.698241 2.190046 6.469957 4.135621 6.637914 3.652789 5.112016 4.320736 6.796268 2.776070 3.502488 1.091950 5.116307 7.578923 7.652679 2.724777 4.758963 3.590039 6.294049 5.134482 6.987504 7.190068 3.904481 6.903465 3.943326 2.773985 3.709084 5.610684 4.268543 7.156726 3.786177 3.098075 2.572191 3.802899 4.351031 3.770719 0.000000 4.974280 4.807926 4.062204 4.880044 4.789279 2.187484 6.671575 2.999537 6.153988 4.121223 3.894165 2.892562 6.003082 3.498909 2.795312 1.090881 5.361941 7.109038 7.046905 2.748274 4.851762 3.662622 5.850506 4.659640 7.262754 7.304307 2.772236 6.561344 4.792438 3.173722 4.118213 4.343288 2.593879 6.282021 4.352996 3.757038 3.788524 2.601628 3.802685 3.125262 1.771867 0.000000 6.358356 6.410151 5.785212 6.555138 6.379443 2.166639 7.857942 4.768621 7.777955 5.249049 5.439224 4.566299 7.471489 2.769693 2.773401 1.092220 6.498254 8.667143 8.532866 3.397698 5.868979 4.542159 7.484126 6.204678 8.484763 8.458721 4.449624 8.173452 5.666325 4.347230 5.155933 5.682680 4.089651 7.626773 3.771007 2.533181 3.116410 3.125927 3.774082 2.549567 1.770928 1.771164 0.000000 2.564342 3.482233 3.306191 3.123448 3.775225 4.846633 2.118423 4.077017 3.202166 2.734954 4.481429 4.614457 4.340925 5.513511 5.963383 4.992466 1.083459 3.863303 4.394239 3.594372 2.154665 2.709987 4.060310 4.343922 2.455150 3.091573 4.669251 3.332936 2.750531 2.459661 3.824980 5.274125 5.489185 5.145164 5.796478 6.495896 5.113521 5.915467 6.225813 6.885706 4.535982 4.907968 6.063778 0.000000 5.068034 4.994310 4.639428 3.417328 3.891683 8.228477 3.089218 5.826243 2.142614 6.264820 5.303554 6.109504 3.385798 9.202246 8.731033 8.566238 3.966261 1.084003 2.164937 6.863689 4.665677 5.794779 4.573419 6.053684 3.007099 3.026738 6.753208 2.449234 6.601051 6.238157 7.149527 5.910212 7.174634 4.289323 9.226066 10.204767 9.115918 8.279444 8.745916 9.786042 8.462641 8.098588 9.639102 4.434677 0.000000 6.500401 6.294857 5.359030 3.924699 3.423821 7.696601 3.816157 6.125196 3.410860 7.389197 4.606856 5.819930 2.137951 8.649708 7.831203 8.402131 4.392867 2.166660 1.083477 6.372167 4.325034 5.357519 6.166747 7.285722 4.378501 3.211139 7.195462 4.292369 7.794194 6.993745 8.298873 4.757162 6.734873 2.470619 8.440633 9.632009 8.813842 7.380551 7.585143 8.907552 8.565947 7.993802 9.414352 5.218366 2.490679 0.000000 5.408732 5.784354 4.833853 3.940085 3.408264 4.651506 2.631750 5.217184 4.165091 5.554979 3.986769 4.859858 3.091008 5.201583 5.183088 5.636410 2.147397 3.925048 3.394587 3.246355 1.088190 2.113677 6.268610 6.660828 3.711670 2.426876 6.116749 4.946285 5.689049 4.848486 6.544146 4.155952 5.592547 3.296094 4.913064 6.261640 5.246512 5.211164 4.888107 6.247967 5.681106 5.668756 6.630513 3.105193 4.621867 3.787151 0.000000 1.014429 2.041857 3.312192 3.969330 5.306715 6.878469 4.571949 4.303025 3.837205 2.040190 5.966666 5.555467 6.233279 7.736902 7.987793 6.288225 4.180408 5.041288 6.134907 6.026091 5.276243 5.537598 2.255627 2.532890 4.136739 5.616042 4.378733 3.109726 2.348912 2.939788 2.488783 7.018814 6.391157 7.240583 8.343480 8.490909 7.257558 7.710241 8.575226 8.726161 5.662001 5.883851 7.200398 3.248568 5.357603 7.083213 6.202609 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:1.4191,2.8189,.7519;1.6453,2.6813,-.6968;1.1242,1.3502,-1.1955;1.8013,.1246,-.882;1.2048,-1.123,-1.2667;-3.574,-.3484,.2256;2.2441,-.7757,2.5772;-.0507,1.2973,-1.9113;3.0348,.0866,-.1956;.0273,3.1293,1.0927;-.0051,-1.1225,-1.9956;-.6136,.0681,-2.3213;1.848,-2.3446,-.9085;-4.5385,-.5362,1.4352;-3.9838,-1.3085,-.9166;-3.6139,1.1204,-.2516;1.0172,-.3781,2.1304;3.6457,-1.1199,.1221;3.0473,-2.3467,-.2387;-2.2408,-.6882,.6991;.0728,-1.3184,1.692;-1.1574,-.9828,1.1762;2.7182,2.7657,-.8857;1.1622,3.4874,-1.269;2.9774,-.0521,2.9097;2.5011,-1.8241,2.6729;-.56,2.2208,-2.1639;3.5098,1.0103,.1048;-.0571,3.2871,2.1699;-.6151,2.2861,.8232;-.361,4.0222,.5794;-.4417,-2.0672,-2.2995;-1.5269,.07,-2.9045;1.3867,-3.2798,-1.2077;-4.5312,-1.5678,1.791;-5.5504,-.2884,1.1058;-4.2713,.1253,2.2612;-3.3166,-1.2046,-1.7738;-3.9657,-2.3482,-.5846;-4.9989,-1.066,-1.2387;-3.3333,1.8037,.5526;-2.936,1.2771,-1.0919;-4.6276,1.3673,-.5747;.8067,.6796,2.0264;4.609,-1.1171,.6192;3.5387,-3.2808,.0059;.3149,-2.3761,1.7753;2.0237,3.5495,1.1121; 0.3932283 0.2258793 0.2064745 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= 1.68D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.21D-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 -870.596214979413 -870.596214979467 -0.000000000055 -870.596214979 2 8.665099841705e+02 -5.628653473935e+03 2.076406305268e+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 1.4529 853.35 0.0024 0.000 78 80 0.22111 79 80 0.66905 -870.542821285 2 Singlet-A 1.7169 722.16 0.0306 0.000 77 80 0.22729 78 80 0.64225 79 80 -0.19373 3 Singlet-A 2.5293 490.19 0.1147 0.000 76 80 0.10346 77 80 0.65553 78 80 -0.19556 79 80 0.12307 4 Singlet-A 2.7506 450.76 0.0003 0.000 75 80 0.70146 5 Singlet-A 3.0806 402.47 0.1568 0.000 74 80 0.21390 76 80 0.64797 77 80 -0.11327 6 Singlet-A 3.7389 331.60 0.1008 0.000 74 80 0.64046 76 80 -0.18978 7 Singlet-A 3.8862 319.04 0.0077 0.000 78 81 0.32387 79 81 0.61856 8 Singlet-A 4.1921 295.76 0.0428 0.000 77 81 0.13200 77 82 -0.12803 78 81 0.59404 78 82 0.14147 79 81 -0.27925 9 Singlet-A 4.2747 290.04 0.0010 0.000 73 80 0.69863 10 Singlet-A 4.4056 281.43 0.0129 0.000 77 81 -0.37682 78 81 0.11889 78 82 -0.17458 79 82 0.53794 PT36239.200S Fri Nov 1 22:46:34 2024 -14.41573 -10.37905 -10.35305 -10.34319 -10.33652 -10.33129 -10.31931 -10.31473 -10.31208 -10.31206 -10.31184 -10.30948 -10.30806 -10.30805 -10.30370 -10.30176 -10.29942 -10.29555 -10.29397 -10.28199 -10.27988 -10.27939 -1.02319 -1.00264 -0.98313 -0.96358 -0.95219 -0.91051 -0.90486 -0.87147 -0.85931 -0.84202 -0.81215 -0.80875 -0.80777 -0.76086 -0.74694 -0.74317 -0.73914 -0.71951 -0.69885 -0.67064 -0.64189 -0.63437 -0.62345 -0.61287 -0.60993 -0.60222 -0.58323 -0.57028 -0.56682 -0.56456 -0.56401 -0.55407 -0.54916 -0.54306 -0.53445 -0.52827 -0.52615 -0.51932 -0.51370 -0.51332 -0.50018 -0.48867 -0.48742 -0.48632 -0.48274 -0.47951 -0.46804 -0.46688 -0.46222 -0.45946 -0.45296 -0.42355 -0.41203 -0.39700 -0.37921 -0.35079 -0.34585 -0.26918 -0.17701 -0.15618 -0.12177 -0.11575 -0.10918 -0.10184 -0.09777 -0.09098 -0.08289 -0.07634 -0.07491 -0.06964 -0.06506 -0.06116 -0.05398 -0.05304 -0.05120 -0.04827 -0.04583 -0.04399 -0.03847 -0.03478 -0.03373 -0.03141 -0.02588 -0.02404 -0.01839 -0.01653 -0.01386 -0.01083 -0.00914 -0.00406 -0.00214 0.00205 0.00798 0.01248 0.01454 0.01599 0.01745 0.02120 0.02494 0.02919 0.03275 0.03572 0.03824 0.04268 0.04460 0.04926 0.05215 0.05519 0.05675 0.05736 0.06217 0.06573 0.06847 0.07078 0.07212 0.07676 0.07818 0.08075 0.08251 0.08360 0.08671 0.09249 0.09442 0.09757 0.09897 0.10109 0.10288 0.10515 0.11052 0.11106 0.11259 0.11531 0.12110 0.12284 0.12587 0.12652 0.12829 0.13215 0.13459 0.13548 0.13609 0.13695 0.14031 0.14319 0.14506 0.14619 0.14744 0.15078 0.15257 0.15625 0.15688 0.15802 0.16028 0.16275 0.16535 0.16940 0.17337 0.17610 0.17859 0.18068 0.18283 0.18360 0.19049 0.19292 0.19356 0.19759 0.19776 0.20177 0.20653 0.20815 0.21122 0.21369 0.21977 0.22065 0.22544 0.23072 0.23524 0.23981 0.24738 0.24976 0.25475 0.25814 0.26636 0.27077 0.27248 0.27700 0.28521 0.29113 0.29510 0.30359 0.32961 0.33977 0.35197 0.35982 0.36830 0.37064 0.37402 0.38141 0.38826 0.38984 0.40167 0.40582 0.41684 0.41908 0.42654 0.42937 0.43424 0.44137 0.44530 0.44728 0.45780 0.45918 0.46453 0.47082 0.47729 0.48549 0.49006 0.49303 0.50306 0.50535 0.51128 0.51222 0.52005 0.52259 0.52453 0.52727 0.53345 0.54001 0.54356 0.54837 0.55397 0.55869 0.56458 0.56956 0.57432 0.57633 0.57787 0.58297 0.58667 0.58873 0.59266 0.59689 0.59781 0.60778 0.60828 0.61011 0.61187 0.61731 0.61955 0.62310 0.62710 0.62869 0.63367 0.63751 0.63871 0.64325 0.64601 0.65147 0.65603 0.66242 0.66677 0.67030 0.67693 0.68144 0.68520 0.68982 0.69836 0.70397 0.71149 0.72083 0.72444 0.73413 0.73836 0.74401 0.74986 0.75294 0.76195 0.76603 0.77772 0.79189 0.79700 0.79806 0.80712 0.81634 0.82257 0.83553 0.83762 0.84725 0.85691 0.86355 0.86989 0.87542 0.88233 0.89503 0.90213 0.90779 0.92002 0.92643 0.93238 0.93461 0.94548 0.95474 0.96150 0.97690 0.97787 0.98645 0.99844 1.00540 1.01636 1.01994 1.03065 1.03636 1.04031 1.05126 1.05316 1.07862 1.08182 1.08391 1.09890 1.10796 1.11056 1.12739 1.14574 1.14888 1.16195 1.17688 1.20596 1.22205 1.24476 1.26498 1.27730 1.27947 1.29039 1.31660 1.32439 1.32944 1.33333 1.33728 1.34995 1.35358 1.35685 1.36517 1.37500 1.38398 1.38598 1.38820 1.39156 1.40249 1.41176 1.41804 1.42193 1.42933 1.43681 1.44703 1.45382 1.45995 1.46167 1.47125 1.47341 1.48191 1.48965 1.49622 1.50392 1.50614 1.50959 1.51992 1.52182 1.52906 1.53488 1.54271 1.54704 1.55702 1.56444 1.57094 1.57433 1.58418 1.58982 1.59455 1.60165 1.61337 1.61722 1.62525 1.63073 1.64166 1.64488 1.64897 1.65340 1.65600 1.66739 1.66960 1.67899 1.68688 1.69522 1.70276 1.71176 1.72016 1.72788 1.73032 1.73904 1.74644 1.75417 1.76329 1.77649 1.78517 1.78805 1.80318 1.80613 1.81539 1.82116 1.82704 1.83157 1.84051 1.84991 1.85504 1.85937 1.87786 1.88353 1.88600 1.88800 1.88990 1.91320 1.92236 1.92414 1.93378 1.95863 1.96702 1.98884 1.99156 2.00231 2.01366 2.02666 2.03728 2.04146 2.04917 2.05860 2.06307 2.07701 2.08493 2.08919 2.09297 2.09791 2.09875 2.10463 2.12048 2.13070 2.17005 2.18712 2.19394 2.20908 2.23734 2.25988 2.27534 2.28418 2.28973 2.31155 2.31581 2.32567 2.33116 2.33799 2.36252 2.37439 2.37922 2.38406 2.38629 2.39127 2.39997 2.41107 2.41378 2.42829 2.43496 2.43749 2.44587 2.44871 2.45258 2.46095 2.48542 2.49061 2.49723 2.50732 2.52348 2.53223 2.53390 2.54227 2.54857 2.55542 2.57583 2.57720 2.59749 2.60565 2.61460 2.62417 2.62845 2.63526 2.63920 2.64634 2.64852 2.66104 2.66231 2.66569 2.67593 2.68668 2.69963 2.70742 2.71016 2.72379 2.72741 2.73197 2.74943 2.75755 2.76367 2.77902 2.78572 2.79025 2.79403 2.79684 2.80756 2.81623 2.82313 2.83168 2.84011 2.85142 2.86891 2.87754 2.88105 2.89158 2.91752 2.92222 2.92594 2.93566 2.94076 2.95155 2.97490 2.99560 3.00933 3.01304 3.03555 3.04736 3.07410 3.08629 3.10729 3.11737 3.12208 3.12854 3.15623 3.17174 3.22707 3.26176 3.30060 3.31928 3.33540 3.37483 3.37757 3.42059 3.43093 3.45387 3.47839 3.49279 3.50371 3.50652 3.58329 3.60445 3.62215 3.65887 3.67776 3.68247 3.69078 3.70878 3.71011 3.71598 3.72380 3.72963 3.75277 3.75686 3.90847 3.91870 3.92963 3.95218 4.01414 4.09521 4.10330 4.12595 4.16437 4.17499 4.23545 4.26834 4.32371 4.67664 4.70156 4.72182 4.76242 23.40377 23.48158 23.67184 23.71165 23.74957 23.77857 23.83014 23.84230 23.84868 23.85773 23.85780 23.87140 23.89158 23.90100 23.92050 23.98243 24.00838 24.01624 24.05990 24.07059 24.99600 35.46989 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 -0.252154 -0.501830 0.520364 0.733395 0.310396 0.074610 -0.411433 -0.172641 -0.500226 -0.404551 -0.467781 -0.174476 -0.053130 -0.478895 -0.590945 -0.357898 0.097113 -0.527983 -0.394581 0.461158 -0.216502 -0.009381 0.172159 0.153762 0.201650 0.183051 0.138841 0.148604 0.163453 0.131885 0.148757 0.139664 0.150654 0.144868 0.171485 0.175941 0.165880 0.139428 0.168917 0.171911 0.158553 0.129804 0.173174 0.215683 0.165033 0.157706 0.188894 0.257615 1.00000 0.4093 -0.9846 2.8010 2.9971 -85.4221 -104.9874 -118.6549 -0.6805 11.0002 -2.1699 17.5994 -1.9659 -15.6334 -0.6805 11.0002 -2.1699 -36.2516 18.2398 25.9405 34.1839 -12.6573 36.0780 2.7644 -1.5714 9.8533 -6.6340 -4079.3528 -1952.5229 -1606.7543 6.9046 106.8173 24.2964 32.0275 101.7831 0.9225 -1056.1835 -1014.0933 -590.1452 -26.0333 30.7133 -3.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-11-01T00:00:00.000 0 Electronic spectrum terbinafineCONF105 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.596215 RMSD=7.060e-09 PG=C01 [X(C21H26N1)] 0 1.1678941556 -2.8115352582 -1.1323933575 0 1.7259342198 -2.6967524422 0.2256555322 0 1.3337399813 -1.3770246071 0.8552463231 0 1.9171312745 -0.142659549 0.4137063859 0 1.425082309 1.0950687287 0.9487411165 0 -3.5689514352 0.319060847 0.6000280678 0 1.5385610474 0.8173291579 -3.0370246318 0 0.3584480588 -1.3424652919 1.826403987 0 2.9562065137 -0.0865237923 -0.5408468045 0 -0.2645432279 -3.1239056466 -1.1442631159 0 0.4188117507 1.0757922887 1.9398856235 0 -0.0949797122 -0.1233007882 2.3777873907 0 1.9650476109 2.3259707518 0.4715679009 0 -4.7895459276 0.5215714746 -0.34751768 0 -3.7020414106 1.257835865 1.8229028566 0 -3.4940708978 -1.1576685152 1.0477770021 0 0.4504803952 0.4055870169 -2.3231213812 0 3.4742311689 1.1284480438 -0.9713136699 0 2.974736434 2.3457436907 -0.4595066675 0 -2.3836382115 0.6739538023 -0.16558477 0 -0.366778366 1.3333277258 -1.6600369014 0 -1.4420107432 0.9824556708 -0.8772143461 0 2.8133886584 -2.7784191056 0.1573402986 0 1.3909915154 -3.5149056619 0.8806528976 0 2.1750141721 0.1033941151 -3.5440240845 0 1.7645332217 1.8685797024 -3.1717752708 0 -0.0764754069 -2.2727705519 2.174854392 0 3.3491864138 -1.0024979766 -0.9599258991 0 -0.5979147729 -3.2642563426 -2.1745466111 0 -0.8274516892 -2.2888998117 -0.7175611068 0 -0.520961284 -4.0273829732 -0.5700831352 0 0.0639103381 2.012943482 2.3536366796 0 -0.8469143787 -0.1399036927 3.1580168785 0 1.5849787648 3.2534881846 0.886517691 0 -4.8670172804 1.5589344771 -0.677096879 0 -5.6961223369 0.262768854 0.2046978148 0 -4.7215956884 -0.1246376793 -1.2244526039 0 -2.8530127721 1.1433729754 2.4987002803 0 -3.7635784547 2.3029845706 1.5140172512 0 -4.6135466647 1.0044640055 2.3688572982 0 -3.4080974364 -1.8259497693 0.1884962277 0 -2.6385241703 -1.3245063447 1.7036934121 0 -4.4039558829 -1.4155070372 1.5941947244 0 0.2716238541 -0.6548415228 -2.1912696698 0 4.29481555 1.1391559728 -1.6795437798 0 3.3940804254 3.2864951692 -0.7957486446 0 -0.1524616114 2.3935294456 -1.7791921399 0 1.672715301 -3.5327437373 -1.6364574605 Gaussian 16 1-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:1.1679,-2.8115,-1.1324;1.7259,-2.6968,.2257;1.3337,-1.377,.8552;1.9171,-.1427,.4137;1.4251,1.0951,.9487;-3.569,.3191,.6;1.5386,.8173,-3.037;.3584,-1.3425,1.8264;2.9562,-.0865,-.5408;-.2645,-3.1239,-1.1443;.4188,1.0758,1.9399;-.095,-.1233,2.3778;1.965,2.326,.4716;-4.7895,.5216,-.3475;-3.702,1.2578,1.8229;-3.4941,-1.1577,1.0478;.4505,.4056,-2.3231;3.4742,1.1284,-.9713;2.9747,2.3457,-.4595;-2.3836,.674,-.1656;-.3668,1.3333,-1.66;-1.442,.9825,-.8772;2.8134,-2.7784,.1573;1.391,-3.5149,.8807;2.175,.1034,-3.544;1.7645,1.8686,-3.1718;-.0765,-2.2728,2.1749;3.3492,-1.0025,-.9599;-.5979,-3.2643,-2.1745;-.8275,-2.2889,-.7176;-.521,-4.0274,-.5701;.0639,2.0129,2.3536;-.8469,-.1399,3.158;1.585,3.2535,.8865;-4.867,1.5589,-.6771;-5.6961,.2628,.2047;-4.7216,-.1246,-1.2245;-2.853,1.1434,2.4987;-3.7636,2.303,1.514;-4.6135,1.0045,2.3689;-3.4081,-1.8259,.1885;-2.6385,-1.3245,1.7037;-4.404,-1.4155,1.5942;.2716,-.6548,-2.1913;4.2948,1.1392,-1.6795;3.3941,3.2865,-.7957;-.1525,2.3935,-1.7792;1.6727,-3.5327,-1.6365; 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 CONF105 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 1815.2008227945 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 -0.0598532780 0.000000 1.472712 0.000000 2.456835 1.513896 0.000000 3.174063 2.568134 1.434908 0.000000 4.433827 3.871856 2.475546 1.435390 0.000000 5.936297 6.105006 5.194057 5.508630 5.065981 0.000000 4.115054 4.798850 4.472909 3.601727 3.997042 6.289921 0.000000 3.401154 2.503299 1.376785 2.421723 2.801709 4.437244 5.450717 0.000000 3.312654 2.985697 2.499373 1.412091 2.441183 6.636549 3.009580 3.732240 0.000000 1.466149 2.453801 3.099055 4.009339 5.003523 5.080914 4.729383 3.519448 4.468001 0.000000 5.011121 4.345026 2.833698 2.461465 1.412558 4.274356 5.107864 2.421671 3.734084 5.255132 0.000000 4.598133 3.817074 2.435404 2.811864 2.416027 3.927415 5.733536 1.412792 4.222501 4.630035 1.376068 0.000000 5.440782 5.034421 3.775968 2.469773 1.426316 5.888067 3.842930 4.227785 2.797769 6.105992 2.471791 3.725093 0.000000 6.871443 7.289555 6.522725 6.782344 6.374229 1.558430 6.882286 5.890875 7.771991 5.865148 5.715450 5.466452 7.039268 0.000000 7.000702 6.903107 5.765236 5.960061 5.203657 1.547396 7.160786 4.821738 7.192140 6.310319 4.126531 3.902093 5.923083 2.536824 0.000000 5.405769 5.503918 4.836625 5.541967 5.411349 1.544932 6.775958 3.934757 6.728830 4.370466 4.592914 3.793767 6.501518 2.538691 2.545336 0.000000 3.504624 4.212785 3.749650 3.153072 3.482861 4.970726 1.364957 4.503634 3.114055 3.789233 4.315485 4.761911 3.713768 5.601280 5.929526 5.419060 0.000000 4.568217 4.372806 3.767681 2.441015 2.808333 7.261587 2.847942 4.862175 1.389175 5.664879 4.220597 5.051992 2.406990 8.309478 7.702160 7.606595 3.390130 0.000000 5.505904 5.239821 4.275564 2.841334 2.439012 6.931804 3.322988 5.066877 2.433698 6.393660 3.728621 4.854851 1.373595 7.976480 7.139489 7.509412 3.689056 1.411825 0.000000 5.069195 5.329476 4.366636 4.415773 3.990666 1.455019 4.863062 3.943729 5.406763 4.457815 3.528201 3.513163 4.695337 2.417584 2.456255 2.461737 3.572004 5.930464 5.620805 0.000000 4.451238 4.916994 4.069941 3.419824 3.173839 4.048524 2.406796 4.454334 3.782961 4.488140 3.693632 4.301124 3.311569 4.684285 4.822919 4.828797 1.402960 3.907642 3.692151 2.595358 0.000000 4.612059 4.978832 4.034025 3.770437 3.401032 2.673240 3.684543 3.994554 4.538742 4.280181 3.377488 3.692184 3.902857 3.420378 3.531884 3.535064 2.450499 4.919309 4.641195 1.219939 1.375517 0.000000 2.090971 1.092654 2.154145 2.795752 4.190181 7.108067 4.975797 3.297646 2.784630 3.359642 4.875081 4.520912 5.183938 8.303580 7.843232 6.572956 4.676956 4.119974 5.163679 6.247579 5.506613 5.772600 0.000000 2.144028 1.100265 2.138798 3.444838 4.610603 6.275276 5.842793 2.584587 4.027948 2.644610 4.810573 3.994059 5.883258 7.483354 7.043144 5.426632 5.149660 5.415755 6.217032 5.734892 5.748933 5.598416 1.757500 0.000000 3.914980 4.717306 4.717305 3.973748 4.661626 7.086101 1.082508 5.850805 3.108923 4.703802 5.839783 6.346031 4.594444 7.674479 8.042165 7.403610 2.134465 3.059010 3.896400 5.702693 3.394533 4.579027 4.734181 5.769276 0.000000 5.139896 5.690895 5.190032 4.113885 4.206210 6.713685 1.083674 6.104890 3.487736 5.757853 5.344956 6.182477 3.677412 7.262700 7.429889 7.390245 2.141797 2.883209 3.008102 5.260384 2.667271 4.041305 5.811859 6.748601 1.850120 0.000000 3.574439 2.688460 2.128951 3.407856 3.885920 4.625479 6.270625 1.084456 4.620808 3.431667 3.393139 2.159107 5.312007 6.031894 5.072847 3.767455 5.261470 5.837309 6.130288 4.414050 5.272060 4.666509 3.560528 2.317610 6.589456 7.009033 0.000000 2.839084 2.628887 2.738091 2.162630 3.427094 7.213917 3.302192 4.101674 1.081235 4.194448 4.616849 4.876023 3.878623 8.302819 7.910313 7.133381 3.499072 2.134642 3.406076 6.025508 4.444618 5.186757 2.165470 3.678920 3.046185 3.955564 4.814104 0.000000 2.099791 3.388703 4.058642 4.771674 5.731593 5.418993 4.686975 4.540431 5.039716 1.091934 6.066161 5.553584 6.694874 5.936354 6.787085 4.817551 3.819549 6.109500 6.868573 4.768043 4.632054 4.519970 4.160616 3.654151 4.572272 5.737737 4.491351 4.708552 0.000000 2.103958 2.752414 2.824179 3.663175 4.393372 4.006660 4.541650 2.962069 4.381525 1.093698 4.465014 3.848054 5.523505 4.871742 5.224611 3.392191 3.386915 5.499739 6.000262 3.391887 3.771076 3.332407 3.776347 2.996476 4.767260 5.479616 2.988360 4.376971 1.768280 0.000000 2.155623 2.729893 3.534951 4.690758 5.686249 5.436081 5.813662 3.704766 5.255656 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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:1.4191,2.8189,.7519;1.6453,2.6813,-.6968;1.1242,1.3502,-1.1955;1.8013,.1246,-.882;1.2048,-1.123,-1.2667;-3.574,-.3484,.2256;2.2441,-.7757,2.5772;-.0507,1.2973,-1.9113;3.0348,.0866,-.1956;.0273,3.1293,1.0927;-.0051,-1.1225,-1.9956;-.6136,.0681,-2.3213;1.848,-2.3446,-.9085;-4.5385,-.5362,1.4352;-3.9838,-1.3085,-.9166;-3.6139,1.1204,-.2516;1.0172,-.3781,2.1304;3.6457,-1.1199,.1221;3.0473,-2.3467,-.2387;-2.2408,-.6882,.6991;.0728,-1.3184,1.692;-1.1574,-.9828,1.1762;2.7182,2.7657,-.8857;1.1622,3.4874,-1.269;2.9774,-.0521,2.9097;2.5011,-1.8241,2.6729;-.56,2.2208,-2.1639;3.5098,1.0103,.1048;-.0571,3.2871,2.1699;-.6151,2.2861,.8232;-.361,4.0222,.5794;-.4417,-2.0672,-2.2995;-1.5269,.07,-2.9045;1.3867,-3.2798,-1.2077;-4.5312,-1.5678,1.791;-5.5504,-.2884,1.1058;-4.2713,.1253,2.2612;-3.3166,-1.2046,-1.7738;-3.9657,-2.3482,-.5846;-4.9989,-1.066,-1.2387;-3.3333,1.8037,.5526;-2.936,1.2771,-1.0919;-4.6276,1.3673,-.5747;.8067,.6796,2.0264;4.609,-1.1171,.6192;3.5387,-3.2808,.0059;.3149,-2.3761,1.7753;2.0237,3.5495,1.1121; 0.3932283 0.2258793 0.2064745 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= 1.09D-06 NBF= 1092 NBsUse= 1084 1.00D-06 EigRej= 9.68D-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 -870.603336452770 -870.629061933437 -0.025725480667 -870.655162885602 -0.026100952165 -870.655273697095 -0.000110811493 -870.655291543205 -0.000017846110 -870.655301199503 -0.000009656298 -870.655301899848 -0.000000700345 -870.655301984160 -0.000000084312 -870.655301990151 -0.000000005992 -870.655301991547 -0.000000001396 -870.655301991611 -0.000000000064 -870.655301991646 -0.000000000035 -870.655301992 12 8.662715346279e+02 -5.628699645810e+03 2.076631839674e+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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0.33456 0.34008 0.34166 0.34685 0.35084 0.35553 0.35961 0.36207 0.36689 0.36763 0.37104 0.37554 0.37766 0.38306 0.38647 0.39088 0.39311 0.39741 0.40231 0.40434 0.40803 0.41428 0.41676 0.41855 0.42039 0.42403 0.42933 0.43390 0.43615 0.44004 0.44401 0.44928 0.44993 0.45357 0.45485 0.45930 0.46399 0.46805 0.47152 0.47246 0.47555 0.47825 0.47960 0.48417 0.48710 0.48952 0.49172 0.49179 0.49669 0.50022 0.50336 0.50513 0.50892 0.51059 0.51361 0.51731 0.51931 0.52249 0.52428 0.53128 0.53394 0.53587 0.53913 0.54550 0.54810 0.55242 0.55685 0.55861 0.56214 0.56312 0.57026 0.57226 0.57522 0.58239 0.58355 0.58800 0.58980 0.59251 0.59646 0.60163 0.60393 0.60761 0.61270 0.61809 0.62041 0.62719 0.62781 0.63184 0.63431 0.63836 0.64054 0.64254 0.64838 0.65116 0.65502 0.66324 0.66869 0.67686 0.67838 0.68206 0.68456 0.68662 0.69351 0.70099 0.70406 0.70794 0.71402 0.71681 0.72099 0.72712 0.72844 0.73403 0.73576 0.74502 0.74852 0.75041 0.76022 0.76161 0.76521 0.77460 0.78079 0.78497 0.79558 0.80115 0.80766 0.81264 0.81637 0.82099 0.82351 0.83570 0.83748 0.84594 0.84884 0.85271 0.85626 0.86083 0.86637 0.87938 0.88523 0.88753 0.88942 0.89263 0.90046 0.90662 0.91386 0.92362 0.92467 0.93087 0.93364 0.94471 0.94487 0.94913 0.95400 0.96052 0.96332 0.96551 0.97578 0.97899 0.98462 0.98506 0.98641 0.99125 1.00160 1.00679 1.00953 1.01315 1.01788 1.02621 1.03425 1.03875 1.04276 1.04478 1.05051 1.05322 1.05782 1.05929 1.06684 1.06766 1.07548 1.08059 1.08395 1.09139 1.09878 1.10238 1.10731 1.11192 1.11652 1.11852 1.12254 1.12496 1.12960 1.13152 1.13515 1.14001 1.14833 1.14909 1.15175 1.16311 1.16473 1.17035 1.17456 1.17984 1.18031 1.18420 1.19175 1.19247 1.19831 1.20277 1.20358 1.20504 1.21219 1.21561 1.21978 1.22840 1.23231 1.23512 1.24152 1.24806 1.25022 1.25358 1.25867 1.26274 1.26462 1.27068 1.27113 1.27386 1.27912 1.28377 1.28706 1.28862 1.29956 1.30657 1.31094 1.31423 1.31841 1.32111 1.32750 1.33214 1.33569 1.34014 1.34270 1.34919 1.35437 1.35707 1.36179 1.36359 1.36827 1.37681 1.38136 1.38943 1.39290 1.39926 1.40190 1.40621 1.41489 1.41776 1.42069 1.42507 1.43009 1.43737 1.43816 1.43957 1.44766 1.45372 1.45433 1.46166 1.46303 1.47011 1.47616 1.48738 1.49329 1.49652 1.50140 1.50793 1.50842 1.51284 1.51601 1.52477 1.54091 1.54428 1.55003 1.55732 1.56177 1.56759 1.57700 1.58086 1.58684 1.59270 1.59566 1.60697 1.61687 1.62181 1.62876 1.63652 1.64844 1.65124 1.66958 1.67285 1.68069 1.68282 1.69281 1.70415 1.70587 1.71706 1.72157 1.73225 1.73722 1.75252 1.75822 1.76640 1.77426 1.77814 1.78475 1.79006 1.80098 1.81178 1.81801 1.81995 1.82583 1.83153 1.83774 1.84719 1.85970 1.86456 1.87169 1.88007 1.89653 1.90151 1.90349 1.91185 1.91381 1.92716 1.93145 1.93371 1.95157 1.96248 1.96779 1.97163 1.98022 1.98205 1.98442 2.00090 2.00502 2.00938 2.02085 2.02596 2.03385 2.04069 2.04624 2.05069 2.05462 2.06244 2.07422 2.08067 2.09170 2.11512 2.12707 2.13722 2.14613 2.15747 2.16155 2.17567 2.18918 2.20672 2.22437 2.22708 2.24003 2.25206 2.26279 2.26702 2.28004 2.30456 2.30962 2.31417 2.32382 2.32986 2.33950 2.35302 2.37106 2.38764 2.39290 2.39501 2.42546 2.43156 2.43880 2.45087 2.46251 2.46963 2.51666 2.52178 2.52807 2.53452 2.54875 2.55093 2.56159 2.56351 2.57761 2.58431 2.60381 2.60427 2.61998 2.63098 2.64798 2.65096 2.66274 2.66312 2.67648 2.68738 2.69726 2.70329 2.70671 2.71459 2.72532 2.73103 2.74056 2.74370 2.74528 2.75790 2.77100 2.77535 2.78013 2.78258 2.79132 2.79437 2.79769 2.80139 2.80388 2.81808 2.82174 2.82317 2.83445 2.84205 2.84370 2.84810 2.85434 2.86055 2.86473 2.87425 2.87714 2.88747 2.89660 2.89989 2.90386 2.90823 2.91779 2.92676 2.93187 2.93454 2.94220 2.95569 2.96299 2.96567 2.96750 2.97880 2.98728 2.99257 2.99908 3.00918 3.00966 3.01793 3.02043 3.03040 3.03385 3.03913 3.04669 3.05568 3.05626 3.05855 3.06568 3.07674 3.08598 3.09285 3.09940 3.10518 3.11674 3.12100 3.12958 3.13591 3.13969 3.14372 3.14962 3.15630 3.16518 3.16697 3.17239 3.17842 3.18019 3.18645 3.18851 3.19241 3.19796 3.20846 3.21287 3.22135 3.22358 3.23523 3.23937 3.24478 3.24725 3.25583 3.26335 3.27233 3.27999 3.28639 3.29325 3.29652 3.30409 3.30515 3.31736 3.32867 3.33283 3.34430 3.34458 3.34655 3.36017 3.36280 3.36647 3.37380 3.39017 3.39847 3.41254 3.41848 3.42304 3.43760 3.44473 3.45381 3.46276 3.46884 3.47606 3.47764 3.49027 3.49564 3.49922 3.50438 3.50662 3.51815 3.52960 3.54362 3.54917 3.56207 3.56943 3.57463 3.58382 3.59286 3.60386 3.61054 3.62682 3.63688 3.64777 3.65125 3.65822 3.67022 3.67557 3.69340 3.70516 3.71639 3.72871 3.73279 3.73918 3.74535 3.75536 3.76752 3.77696 3.78392 3.80054 3.80729 3.81835 3.82483 3.83880 3.85055 3.86013 3.87510 3.88203 3.89646 3.90624 3.92313 3.93054 3.94320 3.95110 3.96634 3.98069 4.00243 4.01793 4.02262 4.02858 4.04250 4.05097 4.06198 4.08510 4.10735 4.11543 4.12953 4.13504 4.14186 4.14456 4.15211 4.16955 4.17742 4.18574 4.18942 4.19883 4.20473 4.20960 4.21236 4.22542 4.22879 4.23647 4.24055 4.24520 4.25001 4.25419 4.25547 4.25806 4.27152 4.27752 4.28484 4.28744 4.29013 4.29079 4.29777 4.31532 4.32005 4.32312 4.33608 4.33846 4.35171 4.35673 4.35806 4.36836 4.37524 4.37935 4.38481 4.39529 4.39905 4.41439 4.42588 4.43149 4.43801 4.44491 4.45605 4.46029 4.47018 4.47130 4.47801 4.47932 4.48965 4.49277 4.49912 4.50631 4.51003 4.52241 4.53486 4.55360 4.56527 4.57133 4.58389 4.59413 4.61439 4.62226 4.63355 4.64753 4.65450 4.66181 4.67596 4.69298 4.69849 4.70385 4.71803 4.74456 4.74882 4.77017 4.78369 4.81764 4.82313 4.84263 4.87076 4.88724 4.89686 4.91257 4.92616 4.95213 5.00120 5.00983 5.01906 5.12776 5.16167 5.20650 5.24943 5.33061 5.34466 5.35504 5.36185 5.39270 5.47385 5.51432 5.53541 5.65570 5.66991 5.68027 5.69508 5.70098 5.71270 5.72316 5.73198 5.74854 5.75756 5.78398 5.78748 5.79604 5.80304 5.81635 5.84500 5.86564 5.88636 5.94322 6.00846 6.01432 6.02661 6.11427 6.11806 6.18913 6.28404 6.43246 6.47463 6.92824 6.96785 6.98402 7.00792 7.01942 7.03651 7.04280 7.05130 7.05675 7.06572 7.07586 7.09350 7.09908 7.11481 7.13356 7.13995 7.15231 7.16277 7.17886 7.18763 7.19883 7.20373 7.20614 7.21105 7.21186 7.22397 7.24136 7.24683 7.25076 7.27402 7.29713 7.30279 7.31895 7.33806 7.34181 7.34983 7.36690 7.37214 7.37654 7.38964 7.40606 7.41766 7.43955 7.44914 7.46288 7.47480 7.47913 7.48134 7.50132 7.51236 7.52815 7.53150 7.53787 7.55473 7.56759 7.58264 7.59691 7.64489 7.67661 7.67972 7.71529 7.73350 7.74138 7.76122 7.78695 7.79710 7.81160 7.81554 7.82772 7.84196 7.86208 7.86958 7.88244 7.89024 7.90192 7.90638 7.91237 7.92851 7.93126 7.94041 8.04110 8.04287 8.09122 8.09939 8.11751 8.12136 8.13554 8.20137 8.21744 8.22330 8.22833 8.24427 8.30102 8.32417 8.33739 8.35912 8.37617 8.42754 8.54251 8.60621 8.61172 8.61766 8.85736 9.19916 9.31102 10.36944 10.48712 10.60243 11.09463 11.15991 23.85014 23.97122 24.24698 24.25151 24.27852 24.28909 24.29876 24.36619 24.40379 24.67948 24.72291 24.83030 25.00113 25.15395 25.26261 25.29933 25.33359 25.51413 25.55861 25.68885 26.91628 35.87012 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 -0.755264 -0.439457 0.463496 0.222098 0.606258 -0.662058 -0.437157 -0.283648 -0.444651 -0.234872 -0.344364 0.086813 -0.271389 -0.367360 -0.501851 -0.414384 -0.094228 -0.217785 -0.284864 0.282170 0.220950 0.470441 0.174131 0.151403 0.187072 0.177937 0.142209 0.140408 0.153407 0.243570 0.148350 0.151369 0.141319 0.147553 0.176915 0.171805 0.173686 0.165819 0.175821 0.164022 0.178010 0.159822 0.163733 0.210613 0.147416 0.156869 0.174121 0.223727 1.00000 0.4084 -1.0017 2.7758 2.9791 -85.0905 -105.0436 -118.1884 -0.6646 10.7225 -2.1543 17.6837 -2.2694 -15.4143 -0.6646 10.7225 -2.1543 -36.8740 18.2512 25.5082 33.7461 -13.1196 35.6692 3.1248 -1.7120 9.6825 -6.3453 -4070.4259 -1952.7311 -1601.2093 6.8791 101.8308 24.3028 31.5723 100.5588 0.2312 -1054.6852 -1010.9414 -589.6508 -25.1042 29.9016 -3.0417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-11-05T00:00:00.000 0 Single Point terbinafine CONF105 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.655302 RMSD=5.119e-09 Dipole=-0.0993626,0.4130311,-1.0923817 Quadrupole=8.1850023,-1.6294987,-6.5555036,0.341866,-12.6833902,-1.6067309 PG=C01 [X(C21H26N1)] 0 1.1678941556 -2.8115352582 -1.1323933575 0 1.7259342198 -2.6967524422 0.2256555322 0 1.3337399813 -1.3770246071 0.8552463231 0 1.9171312745 -0.142659549 0.4137063859 0 1.425082309 1.0950687287 0.9487411165 0 -3.5689514352 0.319060847 0.6000280678 0 1.5385610474 0.8173291579 -3.0370246318 0 0.3584480588 -1.3424652919 1.826403987 0 2.9562065137 -0.0865237923 -0.5408468045 0 -0.2645432279 -3.1239056466 -1.1442631159 0 0.4188117507 1.0757922887 1.9398856235 0 -0.0949797122 -0.1233007882 2.3777873907 0 1.9650476109 2.3259707518 0.4715679009 0 -4.7895459276 0.5215714746 -0.34751768 0 -3.7020414106 1.257835865 1.8229028566 0 -3.4940708978 -1.1576685152 1.0477770021 0 0.4504803952 0.4055870169 -2.3231213812 0 3.4742311689 1.1284480438 -0.9713136699 0 2.974736434 2.3457436907 -0.4595066675 0 -2.3836382115 0.6739538023 -0.16558477 0 -0.366778366 1.3333277258 -1.6600369014 0 -1.4420107432 0.9824556708 -0.8772143461 0 2.8133886584 -2.7784191056 0.1573402986 0 1.3909915154 -3.5149056619 0.8806528976 0 2.1750141721 0.1033941151 -3.5440240845 0 1.7645332217 1.8685797024 -3.1717752708 0 -0.0764754069 -2.2727705519 2.174854392 0 3.3491864138 -1.0024979766 -0.9599258991 0 -0.5979147729 -3.2642563426 -2.1745466111 0 -0.8274516892 -2.2888998117 -0.7175611068 0 -0.520961284 -4.0273829732 -0.5700831352 0 0.0639103381 2.012943482 2.3536366796 0 -0.8469143787 -0.1399036927 3.1580168785 0 1.5849787648 3.2534881846 0.886517691 0 -4.8670172804 1.5589344771 -0.677096879 0 -5.6961223369 0.262768854 0.2046978148 0 -4.7215956884 -0.1246376793 -1.2244526039 0 -2.8530127721 1.1433729754 2.4987002803 0 -3.7635784547 2.3029845706 1.5140172512 0 -4.6135466647 1.0044640055 2.3688572982 0 -3.4080974364 -1.8259497693 0.1884962277 0 -2.6385241703 -1.3245063447 1.7036934121 0 -4.4039558829 -1.4155070372 1.5941947244 0 0.2716238541 -0.6548415228 -2.1912696698 0 4.29481555 1.1391559728 -1.6795437798 0 3.3940804254 3.2864951692 -0.7957486446 0 -0.1524616114 2.3935294456 -1.7791921399 0 1.672715301 -3.5327437373 -1.6364574605