Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1006 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 64 64 526 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H29N3)] C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 198.15919999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5486,3.7543,1.4591;-1.335,4.5336,1.085;-3.0803,6.0041,1.3778;.1999,-1.9118,-.0843;1.3085,-1.2734,-.9147;-1.2008,-1.414,-.429;2.7058,-1.8032,-.6019;-1.4512,.0577,-.1187;2.9322,-3.2581,-.9976;-2.8846,.4759,-.4275;4.3568,-3.7295,-.7355;-3.1767,1.9567,-.209;4.5988,-5.1764,-1.1463;-3.1323,2.386,1.2563;6.0244,-5.6366,-.8816;-2.6817,4.6858,1.308;.3979,-1.7349,.9788;.2227,-2.9968,-.2173;1.3028,-.1913,-.7585;1.095,-1.4248,-1.979;-1.9334,-2.015,.1193;-1.3977,-1.5977,-1.4911;2.9098,-1.6804,.4676;3.4429,-1.182,-1.1205;-1.2205,.2435,.9353;-.7672,.6888,-.6952;2.2371,-3.9097,-.4593;2.7,-3.3806,-2.0614;-3.1045,.2244,-1.4697;-3.576,-.122,.1767;4.5884,-3.6122,.3289;5.0588,-3.08,-1.2701;-4.1713,2.1866,-.6007;-2.4719,2.5575,-.7945;4.3679,-5.2938,-2.2095;3.8996,-5.8267,-.6119;-3.817,1.7386,1.8121;-2.1407,2.1702,1.6758;6.274,-5.5644,.1788;6.1751,-6.6739,-1.1836;6.7462,-5.0276,-1.4294;-.8599,5.3181,.6671;-1.031,3.6512,.7083;-2.3901,6.649,1.7332;-3.9784,6.1273,1.8175; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499964/Gau-2204018.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499964/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF1006 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 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 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4445 1.2814 1.3736 1.0079 1.0064 1.379 1.0093 1.0075 1.5251 1.526 1.0958 1.0934 1.5267 1.0933 1.096 1.5248 1.0947 1.0957 1.5246 1.0957 1.0946 1.5248 1.0948 1.0947 1.5233 1.0943 1.0958 1.5251 1.0945 1.0957 1.5234 1.0956 1.0956 1.5275 1.0934 1.0957 1.5213 1.0943 1.0942 1.094 1.0982 1.0918 1.0908 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 118.4933 116.3142 117.0048 112.635 115.5325 113.3699 112.1917 114.0608 109.2261 109.5068 109.4138 108.384 105.9313 114.111 109.4305 109.227 108.5964 109.2283 105.9264 114.807 108.7836 109.2211 108.5482 109.2431 105.8582 114.4465 109.3593 108.8042 109.4276 108.5775 105.8717 112.1999 108.9728 110.2838 110.2732 108.8189 106.114 112.9275 110.2628 109.0966 108.9727 109.3056 106.0402 114.666 108.5842 109.3825 108.732 109.2686 105.8348 113.334 109.3703 109.3781 109.2732 109.2516 105.9697 113.8776 109.0889 109.4261 108.1215 109.868 106.1619 112.9063 109.2922 109.345 109.535 109.5115 106.0175 113.112 107.9857 113.1253 107.6319 109.7245 104.759 111.3036 111.6498 111.3138 107.4719 107.4146 107.4677 127.0078 119.5671 113.4226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 -84.5757 156.4247 40.9644 -6.406 174.2137 158.677 -21.9104 21.4605 -159.1268 149.0261 -30.4347 17.5427 -161.9181 -178.137 59.9684 -55.5747 59.0953 -62.7992 -178.3424 -56.4957 -178.3902 66.0666 -65.4102 172.7629 57.6599 57.2551 -64.5718 -179.6749 172.3305 50.5035 -64.5995 67.4071 -55.7541 -170.9591 -170.2406 66.5983 -48.6067 -55.1545 -178.3157 66.4793 -177.4493 -55.035 61.0664 -55.4946 66.9197 -176.9789 59.4924 -178.0933 -61.9918 177.0773 -60.7517 55.3206 -59.7984 62.3726 178.4449 55.3192 177.4902 -66.4375 -176.8431 -55.0244 60.0289 61.4834 -176.6979 -61.6446 -54.5231 67.2956 -177.651 -179.1638 58.6481 -56.9978 57.9443 -64.2438 -179.8897 -57.525 -179.7131 64.641 -67.8406 171.2869 55.5413 170.4213 49.5488 -66.1968 55.3485 -65.524 178.7304 179.9525 57.777 -57.864 -57.8054 -179.9809 64.3781 57.7161 -64.4594 179.8996 -173.832 -54.6282 58.8204 -52.4205 66.7833 -179.7681 63.0266 -177.7695 -64.3209 59.9417 -179.9588 -59.8577 -178.0192 -57.9197 62.1814 -62.1483 57.9512 178.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 542 A 526 A 808 542 1060.2944567463 45 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= 526 RedAO= T EigKep= 2.96D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00189 0.00343 0.00397 0.00415 0.00440 0.00453 0.00457 0.00471 0.00484 0.00539 0.01096 0.01708 0.01738 0.02895 0.03355 0.03384 0.03415 0.03497 0.03509 0.03529 0.03560 0.03573 0.03591 0.03644 0.03871 0.04029 0.04297 0.04785 0.04832 0.04837 0.04850 0.04866 0.04877 0.04880 0.04893 0.04952 0.05041 0.05262 0.05532 0.05608 0.05950 0.08428 0.08454 0.08479 0.08530 0.08626 0.08631 0.08647 0.08687 0.08711 0.08845 0.11756 0.12202 0.12278 0.12286 0.12330 0.12347 0.12368 0.12399 0.12437 0.12451 0.12469 0.13978 0.14997 0.15572 0.15986 0.15998 0.16018 0.16073 0.16116 0.21028 0.21392 0.21849 0.21905 0.21920 0.21942 0.22052 0.22170 0.22365 0.24471 0.24808 0.26563 0.28411 0.29681 0.29747 0.29863 0.29921 0.29951 0.30037 0.30093 0.30204 0.30427 0.30918 0.32632 0.33700 0.33862 0.34135 0.34148 0.34153 0.34160 0.34162 0.34169 0.34173 0.34220 0.34264 0.34282 0.34293 0.34307 0.34315 0.34326 0.34333 0.34336 0.34427 0.34454 0.34530 0.34595 0.34612 0.34739 0.35861 0.37117 0.45363 0.45782 0.46362 0.46554 0.50421 0.51264 0.56482 0.77857 -1.75451839e-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 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 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 2.76473 2.43762 2.61752 1.91132 1.90795 2.63016 1.91435 1.91167 2.89931 2.90183 2.07569 2.06930 2.90207 2.06927 2.07580 2.89659 2.07322 2.07523 2.89689 2.07519 2.07314 2.89865 2.07178 2.07126 2.89379 2.07085 2.07522 2.89987 2.07221 2.07497 2.89422 2.07499 2.07491 2.90356 2.07033 2.07284 2.89179 2.07292 2.07286 2.06653 2.07405 2.06962 2.06788 2.06963 2.05481 2.02427 2.03562 1.96775 2.00928 1.97481 1.95889 1.99326 1.90220 1.90855 1.90646 1.89352 1.85483 1.99414 1.90750 1.90279 1.89426 1.90550 1.85455 2.00080 1.89905 1.90475 1.89448 1.90566 1.85342 2.00089 1.90532 1.89873 1.90604 1.89377 1.85338 1.96914 1.89854 1.92058 1.92189 1.89457 1.85580 1.97459 1.92024 1.90262 1.90049 1.90660 1.85549 1.99073 1.89423 1.91087 1.89969 1.90988 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-0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00006 -0.00010 -0.00007 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00012 -0.00011 -0.00014 -0.00012 -0.00011 -0.00014 -0.00014 -0.00013 -0.00016 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 2.76472 2.43764 2.61751 1.91131 1.90794 2.63018 1.91436 1.91168 2.89931 2.90183 2.07569 2.06930 2.90207 2.06926 2.07580 2.89658 2.07322 2.07523 2.89689 2.07519 2.07313 2.89866 2.07178 2.07126 2.89379 2.07085 2.07522 2.89989 2.07221 2.07496 2.89422 2.07499 2.07490 2.90356 2.07032 2.07284 2.89179 2.07292 2.07286 2.06653 2.07404 2.06962 2.06788 2.06963 2.05481 2.02423 2.03564 1.96777 2.00917 1.97470 1.95879 1.99327 1.90219 1.90855 1.90646 1.89351 1.85483 1.99414 1.90750 1.90279 1.89426 1.90550 1.85455 2.00080 1.89904 1.90475 1.89448 1.90567 1.85341 2.00091 1.90532 1.89873 1.90603 1.89377 1.85337 1.96915 1.89853 1.92057 1.92188 1.89456 1.85580 1.97459 1.92024 1.90262 1.90049 1.90660 1.85549 1.99072 1.89423 1.91088 1.89968 1.90989 1.85336 1.98112 1.90682 1.90803 1.90461 1.90479 1.85418 1.98318 1.91490 1.90560 1.88680 1.91258 1.85650 1.97227 1.90453 1.90486 1.91154 1.91159 1.85536 1.97522 1.88053 1.95272 1.88586 1.92039 1.84258 1.93748 1.94727 1.93752 1.88043 1.87798 1.88028 2.20930 2.09100 1.98283 -1.44116 2.75812 0.74030 -0.11048 3.04334 2.78487 -0.36831 0.40229 -2.75088 2.62110 -0.50978 0.33642 -2.79446 -3.12480 1.03242 -0.98778 1.02117 -1.10480 -3.12500 -0.99961 -3.12558 1.13741 -1.14328 3.01540 1.00013 0.99160 -1.13290 3.13501 3.00646 0.88196 -1.13331 1.16597 -0.97843 -2.99379 -2.98400 1.15479 -0.86057 -0.96958 -3.11397 1.15385 -3.09086 -0.95295 1.07359 -0.96387 1.17404 -3.08260 1.04941 -3.09587 -1.06933 3.08340 -1.06991 0.95842 -1.05577 1.07411 3.10244 0.95727 3.08715 -1.16771 -3.08758 -0.96674 1.04915 1.07083 -3.09151 -1.07562 -0.95417 1.16668 -3.10062 -3.14127 1.01202 -1.01027 1.00102 -1.12887 3.13202 -1.01853 3.13476 1.11247 -1.24723 2.92170 0.89346 2.91813 0.80388 -1.22437 0.89976 -1.21449 3.04045 3.14017 1.00906 -1.01161 -1.01190 3.14018 1.11951 1.00737 -1.12373 3.13878 3.07719 -1.12515 0.87837 -1.07608 1.00476 3.00828 0.94035 3.02119 -1.25847 1.04471 -3.14083 -1.04334 -3.11131 -1.01366 1.08383 -1.08292 1.01473 3.11222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001367 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.624024e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.463 1.2899 1.3851 1.0114 1.0096 1.3918 1.013 1.0116 1.5342 1.5356 1.0984 1.095 1.5357 1.095 1.0985 1.5328 1.0971 1.0982 1.533 1.0981 1.0971 1.5339 1.0963 1.0961 1.5313 1.0958 1.0982 1.5345 1.0966 1.098 1.5316 1.098 1.098 1.5365 1.0956 1.0969 1.5303 1.0969 1.0969 1.0936 1.0975 1.0952 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.7319 115.9818 116.6322 112.7439 115.1231 113.1482 112.236 114.2051 108.9882 109.3518 109.2324 108.4908 106.274 114.2558 109.2919 109.0218 108.5329 109.1771 106.258 114.6374 108.8075 109.1342 108.5455 109.1865 106.1929 114.6428 109.1669 108.7891 109.2081 108.5052 106.1906 112.8232 108.7781 110.0409 110.1159 108.5508 106.3292 113.1354 110.0216 109.0123 108.89 109.2401 106.3119 114.0607 108.5312 109.485 108.8441 109.4279 106.1898 113.5098 109.253 109.3215 109.1266 109.1362 106.2371 113.6278 109.7149 109.1828 108.107 109.5813 106.3706 113.0025 109.1215 109.1408 109.5234 109.5261 106.3046 113.1721 107.7454 111.8815 108.053 110.0301 105.5727 111.0096 111.5703 111.0121 107.7403 107.6004 107.7318 126.5824 119.8055 113.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 -82.5771 158.0229 42.4105 -6.3223 174.3722 159.5585 -21.0992 23.0472 -157.6104 150.2096 -29.1818 19.287 -160.1044 -179.0476 59.1433 -56.6055 58.4988 -63.3102 -179.059 -57.2836 -179.0926 65.1586 -65.516 172.7588 57.2917 56.8041 -64.921 179.6119 172.2476 50.5225 -64.9446 66.802 -56.0632 -171.5351 -170.9732 66.1617 -49.3102 -55.5554 -178.4206 66.1075 -177.1048 -54.6117 61.5005 -55.2368 67.2563 -176.6315 60.1157 -177.3912 -61.2791 176.6618 -61.3052 54.9098 -60.4952 61.5377 177.7527 54.844 176.877 -66.9081 -176.9081 -55.392 60.1094 61.3513 -177.1326 -61.6311 -54.6724 66.8437 -177.6548 -179.9791 57.9868 -57.8823 57.3568 -64.6773 179.4536 -58.3549 179.611 63.7419 -71.4553 167.4055 51.1951 167.2017 46.0626 -70.1479 51.5581 -69.5811 174.2085 179.9194 57.8162 -57.9602 -57.9763 179.9205 64.1441 57.7198 -64.3834 179.8402 176.3169 -64.46 50.3347 -61.6481 57.575 172.3697 53.8862 173.1093 -72.096 59.8598 -179.9541 -59.777 -178.2626 -58.0765 62.1005 -62.0444 58.1417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0383990755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5486,3.7543,1.4591;-1.335,4.5336,1.085;-3.0803,6.0041,1.3778;.1999,-1.9118,-.0843;1.3085,-1.2734,-.9147;-1.2009,-1.414,-.429;2.7058,-1.8032,-.6019;-1.4512,.0577,-.1187;2.9322,-3.2581,-.9976;-2.8846,.4759,-.4275;4.3568,-3.7295,-.7355;-3.1767,1.9567,-.209;4.5988,-5.1764,-1.1464;-3.1323,2.386,1.2562;6.0244,-5.6366,-.8816;-2.6817,4.6858,1.308;.3979,-1.7349,.9788;.2227,-2.9968,-.2173;1.3028,-.1913,-.7585;1.095,-1.4248,-1.979;-1.9334,-2.015,.1193;-1.3977,-1.5977,-1.4912;2.9098,-1.6804,.4676;3.4429,-1.182,-1.1205;-1.2205,.2435,.9353;-.7672,.6888,-.6952;2.2371,-3.9098,-.4593;2.7,-3.3806,-2.0614;-3.1045,.2244,-1.4697;-3.576,-.122,.1767;4.5884,-3.6123,.3289;5.0588,-3.08,-1.2701;-4.1713,2.1866,-.6007;-2.4719,2.5575,-.7945;4.3679,-5.2937,-2.2095;3.8996,-5.8267,-.6119;-3.817,1.7386,1.8121;-2.1407,2.1702,1.6758;6.274,-5.5644,.1788;6.1751,-6.6739,-1.1836;6.7462,-5.0276,-1.4294;-.8599,5.3181,.6671;-1.031,3.6512,.7083;-2.3901,6.649,1.7332;-3.9784,6.1274,1.8175; 0.000000 2.376461 0.000000 2.299489 2.300948 0.000000 6.966889 6.728009 8.692457 0.000000 7.382706 6.686442 8.802273 1.525131 0.000000 5.982316 6.138763 7.862916 1.526014 2.559787 0.000000 8.616903 7.702504 9.917283 2.561126 1.526743 3.929817 0.000000 4.533557 4.636369 6.344529 2.570254 3.165666 1.524786 4.580079 0.000000 9.859464 9.124468 11.295157 3.179946 2.565538 4.561359 1.524612 5.566052 0.000000 3.840281 4.599340 5.818786 3.915755 4.569453 2.531184 6.039681 1.524791 6.935638 0.000000 11.104928 10.197548 12.430634 4.583489 3.918756 6.028548 2.540553 6.961080 1.523309 8.379686 0.000000 2.480306 3.421505 4.348385 5.136367 5.572175 3.913338 6.992526 2.567439 8.070606 1.525069 9.453289 0.000000 12.366277 11.596204 13.796485 5.579940 5.110031 6.950234 3.906158 8.065600 2.545489 9.405660 1.523389 10.593296 0.000000 1.444519 2.805726 3.620528 5.601036 6.150235 4.583749 7.421987 3.183959 8.585660 2.558282 9.871879 1.527450 11.078440 0.000000 13.612852 12.706718 14.950138 6.959510 6.424786 8.380896 5.078013 9.428236 3.902889 10.813867 2.537537 11.948692 1.521286 12.360332 0.000000 1.281400 1.373570 1.379037 7.332804 7.508304 6.512880 8.647551 4.996855 9.996824 4.558068 11.159501 3.161310 12.501667 2.344075 13.679999 0.000000 6.777641 6.504455 8.494056 1.095774 2.151136 2.154311 2.798166 2.799489 3.556513 4.200045 4.752952 5.274138 5.831599 5.433326 7.095197 7.128620 0.000000 7.912673 7.799328 9.719613 1.093381 2.152942 2.139310 2.781786 3.484517 2.831660 4.664718 4.230389 6.007793 4.976291 6.511702 6.408522 8.353710 1.747547 0.000000 6.634892 5.716763 7.884104 2.151933 1.093333 2.805673 2.142652 2.838272 3.480924 4.253161 4.673985 4.998226 5.988682 5.511096 7.208278 6.628212 2.493867 3.054500 0.000000 7.759262 7.127075 9.159133 2.151348 1.096044 2.770094 2.152778 3.484460 2.774818 4.675148 4.183032 5.728432 5.200424 6.546682 6.575945 7.899805 3.054636 2.517063 1.747668 0.000000 6.139094 6.646411 8.197877 2.145433 3.482619 1.094698 4.699678 2.141326 5.144547 2.721847 6.575474 4.174688 7.366488 4.700938 8.800218 6.846404 2.500437 2.392908 3.816923 3.731215 0.000000 6.478716 6.650807 8.297547 2.151803 2.785875 1.095717 4.203809 2.151009 4.663559 2.764425 6.183083 4.176434 6.991704 5.140700 8.471854 6.997555 3.056773 2.491187 3.131697 2.545865 1.747710 0.000000 8.498828 7.550707 9.785793 2.775224 2.154174 4.215757 1.095667 4.731086 2.153178 6.247116 2.782119 7.122649 4.204669 7.325641 5.212711 8.514686 2.563987 3.069618 2.510549 3.056934 4.867220 4.732698 0.000000 8.938833 7.769217 10.021701 3.481873 2.146252 4.700693 1.094584 5.147102 2.141467 6.577735 2.733714 7.382540 4.158310 7.849420 5.154074 8.822696 3.739623 3.805092 2.385898 2.511719 5.579892 4.872555 1.747735 0.000000 4.244989 4.294239 6.069531 2.775311 3.481293 2.146879 4.686997 1.094821 5.765579 2.163443 7.048629 2.840965 8.220244 2.889342 9.506064 4.691249 2.556395 3.729749 3.070013 4.078943 2.504961 3.051060 4.580370 5.292056 0.000000 4.666291 4.274822 6.156323 2.841056 2.864838 2.163483 4.275616 1.094700 5.418032 2.144817 6.766036 2.765788 7.962284 3.504620 9.282878 4.863542 3.167675 3.846044 2.250293 3.095673 3.055100 2.501793 4.526149 4.626686 1.749939 0.000000 9.792465 9.297049 11.398896 2.877992 2.831924 4.248454 2.162779 5.427754 1.094320 6.742951 2.145214 7.986721 2.766544 8.450478 4.183751 10.059906 3.190778 2.224820 3.845640 3.128743 4.617131 4.429716 2.506349 3.054771 5.581193 5.498048 0.000000 10.116565 9.424167 11.546092 3.509527 2.773300 4.663535 2.149042 5.729581 1.095801 6.980678 2.150576 8.151911 2.769072 8.847369 4.187314 10.265561 4.153418 3.112030 3.717652 2.531385 5.299818 4.504993 3.054595 2.504174 6.122448 5.517956 1.749571 0.000000 4.608176 5.312933 6.443146 4.171537 4.693219 2.718693 6.214832 2.141612 6.985158 1.094452 8.476086 2.143760 9.413477 3.479120 10.864354 5.272419 4.701173 4.797405 4.483670 4.540357 2.985170 2.496709 6.599514 6.705864 3.055139 2.505655 6.829721 6.858417 0.000000 4.083036 5.246196 6.262438 4.186762 5.135716 2.770841 6.549368 2.152816 7.319207 1.095745 8.762217 2.151605 9.701775 2.766339 11.121995 5.019436 4.363144 4.780184 4.968151 5.306837 2.506973 3.115163 6.676797 7.216086 2.501535 3.050734 6.967364 7.417241 1.747267 0.000000 11.034234 10.100161 12.344396 4.724554 4.215954 6.238777 2.771867 7.081370 2.151251 8.551696 1.095598 9.570780 2.150081 9.820832 2.761373 11.075697 4.637589 4.442554 4.866216 4.723933 6.717796 6.573033 2.563010 3.052707 6.998441 6.944851 2.497664 3.055073 8.782704 8.880489 0.000000 11.324451 10.217313 12.481081 5.136134 4.177883 6.531946 2.759210 7.317847 2.151379 8.743712 1.095636 9.711752 2.149833 10.166314 2.760360 11.263638 5.347035 4.950043 4.765867 4.353655 7.207988 6.628191 3.097811 2.497155 7.439022 6.962552 3.050868 2.506142 8.809009 9.241388 1.749649 0.000000 2.662355 4.049060 4.435986 6.014255 6.488394 4.670952 7.950711 3.487658 8.958928 2.147592 10.380193 1.093439 11.464133 2.137212 12.854364 3.479624 6.225038 6.806079 5.970418 6.532681 4.814606 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4.294696 1.096064 5.451481 2.150344 6.804201 2.765970 8.011780 3.560236 9.337827 4.679626 3.173400 3.858141 2.258424 3.127450 3.062053 2.501886 4.531955 4.649629 1.754716 0.000000 9.751416 8.841208 11.086059 2.896308 2.850117 4.288985 2.168220 5.461009 1.095847 6.801424 2.152308 8.029467 2.777017 8.504748 4.204301 9.802864 3.187598 2.253222 3.860822 3.155317 4.656670 4.488241 2.503633 3.061478 5.590202 5.530286 0.000000 10.089331 9.037875 11.253296 3.518877 2.786809 4.695051 2.157029 5.766700 1.098159 7.042684 2.158522 8.205556 2.791099 8.923565 4.215316 10.042312 4.153043 3.113383 3.736748 2.548697 5.326961 4.548066 3.062120 2.515098 6.140688 5.557204 1.755799 0.000000 4.650305 5.211682 6.461552 4.207003 4.734124 2.746608 6.263560 2.150461 7.059505 1.096568 8.554989 2.155070 9.511055 3.490070 10.966607 5.258415 4.726513 4.840940 4.504466 4.599967 3.013253 2.534044 6.632586 6.752333 3.063330 2.507781 6.911318 6.939604 0.000000 4.145095 5.089251 6.300681 4.219376 5.173942 2.798847 6.591465 2.163822 7.378779 1.098028 8.827763 2.163658 9.777398 2.751281 11.204425 4.998400 4.385936 4.820270 4.991525 5.360131 2.537916 3.151487 6.704180 7.258581 2.510845 3.059108 7.030389 7.480582 1.754867 0.000000 10.939491 9.578769 11.901385 4.760962 4.238544 6.286516 2.782271 7.114757 2.158597 8.602984 1.098036 9.595177 2.157172 9.871746 2.776207 10.739040 4.662783 4.492986 4.883903 4.746178 6.770965 6.629053 2.577096 3.054321 7.012115 6.973028 2.506888 3.063555 8.852748 8.940560 0.000000 11.255069 9.775183 12.072120 5.170537 4.205317 6.577852 2.782510 7.362257 2.159444 8.804937 1.097993 9.754628 2.157265 10.247055 2.774344 10.972287 5.377280 4.984139 4.798057 4.373793 7.254679 6.676227 3.132281 2.517850 7.469306 7.005764 3.058915 2.507947 8.883942 9.307795 1.756558 0.000000 2.752967 4.118354 4.582961 6.044870 6.504249 4.706006 7.965816 3.499055 9.004053 2.165498 10.424549 1.095570 11.530931 2.146496 12.921422 3.584505 6.248117 6.850285 5.961196 6.566635 4.870296 4.811990 8.137447 8.348136 3.869846 3.703960 8.904221 9.017560 2.399026 2.557485 10.578972 10.685811 0.000000 2.718093 2.897787 4.037602 5.230472 5.359370 4.178719 6.736937 2.751099 7.937097 2.159676 9.271581 1.096900 10.498205 2.166498 11.813681 2.925396 5.408551 6.188502 4.622843 5.491975 4.694353 4.365264 6.897942 6.972094 3.090664 2.489716 8.004769 7.996929 2.545344 3.064092 9.406529 9.412257 1.755242 0.000000 12.546978 11.423963 13.687138 5.798102 5.249041 7.064136 4.213831 8.228967 2.784663 9.515922 2.156295 10.722398 1.096940 11.363164 2.160316 12.481228 6.222564 5.160133 6.165699 5.111776 7.515774 6.950751 4.750870 4.385370 8.499925 8.084621 3.092521 2.563914 9.421890 9.853054 3.060440 2.507344 11.541652 10.544513 0.000000 12.266826 11.257883 13.538397 5.438873 5.277808 6.796733 4.215089 8.010916 2.786063 9.332190 2.156520 10.580059 1.096909 11.028295 2.160327 12.278469 5.619235 4.690853 6.234452 5.436053 7.053355 6.908591 4.405794 4.714524 8.103556 8.058527 2.551134 3.111737 9.395400 9.509964 2.505879 3.060635 11.445445 10.541633 1.755590 0.000000 2.076440 3.815779 4.385537 5.980687 6.767797 4.869767 8.042432 3.674056 9.102372 2.828317 10.417191 2.144323 11.547696 1.093562 12.861353 3.215210 5.767468 6.778019 6.259349 7.186080 4.725812 5.453215 7.898036 8.590279 3.356361 4.257204 8.832704 9.387482 3.733673 2.570921 10.331757 10.821323 2.431966 3.051833 11.773113 11.327384 0.000000 2.131180 2.553070 3.966037 5.010828 5.580917 4.226572 6.724957 2.854779 7.931796 2.752671 9.146979 2.172703 10.391389 1.097541 11.624246 2.595408 4.670589 5.954433 4.931131 6.148010 4.376123 4.965822 6.492523 7.187418 2.232091 3.206643 7.783935 8.312288 3.798377 2.952136 8.998625 9.471796 3.058064 2.583544 10.684620 10.269731 1.744966 0.000000 13.517113 12.160849 14.484175 7.135551 6.688383 8.629922 5.267273 9.604580 4.247061 11.055042 2.818303 12.125445 2.177823 12.421205 1.095195 13.328451 7.087381 6.640080 7.411589 7.010107 9.003680 8.869392 5.170761 5.396440 9.533020 9.500467 4.427679 4.773748 11.235241 11.327773 2.593790 3.133544 13.083642 11.959265 3.077190 2.522920 12.829334 11.546933 0.000000 14.455864 13.218194 15.529892 7.760699 7.317874 9.151825 6.042401 10.284252 4.739291 11.648253 3.506938 12.827697 2.184128 13.291582 1.094273 14.339792 7.926898 7.107836 8.164791 7.395709 9.500167 9.201304 6.222335 6.169756 10.376014 10.189734 4.886132 4.899097 11.675753 11.911415 3.782264 3.780593 13.711518 12.675381 2.505580 2.506012 13.670710 12.502726 1.768396 0.000000 13.773112 12.315228 14.623676 7.414600 6.665178 8.843261 5.265795 9.788092 4.245853 11.211340 2.817704 12.250321 2.177858 12.721057 1.095201 13.516202 7.577549 6.981613 7.352991 6.759723 9.372629 8.902325 5.469207 5.108814 9.874055 9.522370 4.762266 4.433595 11.257315 11.619013 3.135650 2.591137 13.168128 11.961411 2.523298 3.077224 13.226832 11.919491 1.767567 1.768305 0.000000 3.226285 1.011429 2.445565 6.830240 6.575794 6.440873 7.437006 4.997381 8.925866 5.199910 9.891986 4.148168 11.348722 3.762736 12.380703 2.041830 6.590356 7.923544 5.533791 7.054446 7.071409 6.939332 7.249989 7.379308 4.660336 4.457238 9.200648 9.258769 5.854839 5.942172 9.758986 9.828932 4.821968 3.456483 11.614758 11.556878 4.794483 3.539354 12.317456 13.390654 12.371530 0.000000 2.638331 1.009645 3.210317 5.332056 5.308196 4.832898 6.332241 3.367117 7.745400 3.642507 8.845501 2.820605 10.233994 2.503451 11.372757 2.047378 5.107794 6.411229 4.361412 5.819072 5.405760 5.400989 6.172229 6.476645 2.998736 2.985348 7.888821 8.077257 4.407211 4.354335 8.743860 8.928362 3.721649 2.308691 10.488881 10.333943 3.553998 2.091743 11.335600 12.335054 11.477442 1.682847 0.000000 3.153215 2.463307 1.013029 8.776438 8.720351 8.203499 9.630913 6.688671 11.100161 6.501434 12.084516 5.144746 13.530917 4.379932 14.566207 2.039761 8.463461 9.848913 7.719092 9.202025 8.649040 8.725781 9.377815 9.634893 6.280642 6.363345 11.288006 11.455531 7.193365 7.034056 11.893234 12.067605 5.476077 4.722391 13.826146 13.675570 5.152099 4.485736 14.450363 15.573159 14.593300 2.287183 3.459232 0.000000 2.461864 3.192444 1.011611 9.108411 9.273142 8.289963 10.353838 6.771682 11.745601 6.224824 12.860939 4.754845 14.240236 3.916184 15.378846 2.016805 8.845430 10.130859 8.358539 9.691607 8.575071 8.769717 10.150907 10.487557 6.432548 6.644417 11.815517 12.049485 6.886574 6.586913 12.712702 12.945062 4.798935 4.607250 14.493497 14.288087 4.434435 4.370379 15.296579 16.340350 15.489374 3.436161 4.025999 1.680831 0.000000 C13H29N3 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4674,-.0634,.5237;4.1378,-1.9762,-.0109;6.4514,-2.0284,-.2221;-1.373,1.083,.4365;-1.7634,.0774,-.6544;-.1546,1.9499,.0869;-2.9956,-.7742,-.3157;1.1627,1.1773,-.0446;-4.3107,.0091,-.2326;2.3628,2.0907,-.3242;-5.5276,-.8838,.0263;3.6845,1.3401,-.5354;-6.8465,-.1098,.1103;4.2536,.7213,.7506;-8.0546,-1.0132,.3673;5.3284,-1.2806,.1197;-1.174,.5388,1.3696;-2.2218,1.7436,.6416;-.9193,-.593,-.8473;-1.9461,.6194,-1.5922;-.033,2.7178,.861;-.3525,2.4879,-.8498;-2.824,-1.2941,.6363;-3.1041,-1.5571,-1.0765;1.3302,.6059,.876;1.0879,.4422,-.8542;-4.2489,.7631,.5601;-4.4591,.5597,-1.1711;2.1466,2.686,-1.2194;2.4775,2.8074,.4997;-5.3764,-1.4397,.9611;-5.6019,-1.6363,-.7698;4.4361,2.0235,-.946;3.537,.5551,-1.2872;-6.9967,.4466,-.823;-6.7733,.6401,.9075;4.5063,1.5355,1.4355;3.478,.1365,1.2616;-7.9438,-1.5582,1.3108;-8.9833,-.4371,.4222;-8.1682,-1.7537,-.4316;4.1592,-2.7798,-.6247;3.3003,-1.4232,-.1208;6.365,-3.0267,-.0729;7.3094,-1.6565,.1636; 1.1262401 0.1046123 0.0976723 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 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= 526 RedAO= T EigKep= 3.40D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 -6.03741435e-01 -1.42977589e+00 -5.37301460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 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 1 1 1 -0.008522229 -0.000610928 0.003551214 0.007738298 -0.002576016 0.000031083 -0.002662072 0.008723506 -0.001389120 -0.000161486 -0.002718221 0.001093492 0.000270898 0.002825205 -0.001017252 -0.001669585 -0.001772104 -0.000177932 0.001512767 0.001759763 0.000218600 0.001575755 0.001353188 0.000721960 -0.001044117 -0.001219897 -0.000204098 -0.001801348 -0.001225448 -0.001066179 0.000916742 0.000710336 0.000400644 -0.000800052 0.001421447 -0.003323582 -0.000786345 -0.001468412 -0.000645007 0.001298853 -0.009196210 0.001901554 0.002791431 -0.001849387 0.000207948 0.001142600 0.001993082 -0.000360790 0.000429534 0.000737644 0.001675306 0.000249508 -0.001213184 -0.000394379 -0.000189504 0.001233467 0.000473218 -0.000447696 -0.000592763 -0.001598293 -0.001304849 -0.000745761 0.001019078 -0.000007087 -0.000075655 -0.001797886 -0.000003285 -0.000083994 0.001792930 0.001310350 0.000748741 -0.001018378 0.000103664 -0.000087770 0.001138611 0.000521900 0.000561057 -0.000769547 -0.000568691 -0.000521407 0.000816418 -0.000207327 0.000029914 -0.001664931 -0.000092752 -0.000306037 -0.001670413 -0.000944693 -0.000804045 0.001216580 0.000168327 -0.000009649 0.001705608 0.001034540 0.000824461 -0.001072147 -0.001673059 0.000554712 -0.000266308 0.000836549 0.000787611 -0.000326655 -0.000329781 0.000121508 -0.001882956 -0.001272124 -0.000848031 0.001173446 -0.000922506 -0.000122898 0.000364474 0.000587654 0.001440505 0.000262299 0.000178916 0.000394335 0.002374189 0.000270359 -0.002366584 -0.000702879 0.001267054 0.001621209 -0.001292517 0.001320996 0.002628802 -0.000827028 0.000615031 -0.002629475 -0.000750233 0.002279381 0.002121641 0.000740045 -0.003010518 0.000451742 0.001339812 0.009196210 0.001958831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -677.380830192679 -677.380831693650 -0.000001500971 -677.380831699239 -0.000000005589 -677.380831709624 -0.000000010384 -677.380831710119 -0.000000000495 -677.380831710250 -0.000000000131 -677.380831710 6 6.740449742608e+02 -3.692295862562e+03 1.280466972338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 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) PT77775.700S Mon Oct 7 18:37:02 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 N N N 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 H H H -0.368155 -0.490103 -0.445558 -0.278622 -0.258497 -0.479026 -0.425178 0.089461 0.004499 -0.506253 -0.358912 -0.127076 -0.198034 -0.446234 -0.643656 0.170902 0.142572 0.141478 0.142286 0.141338 0.146356 0.150825 0.148079 0.144355 0.143925 0.143310 0.141506 0.140404 0.148953 0.150906 0.145351 0.144377 0.143083 0.151069 0.142121 0.141803 0.144676 0.141105 0.140938 0.144291 0.141037 0.292119 0.301485 0.279799 0.280894 -0.00000 -14.32078 -14.31479 -14.27069 -10.26676 -10.17890 -10.15431 -10.15397 -10.15357 -10.15184 -10.15183 -10.15147 -10.15098 -10.15076 -10.15041 -10.15025 -10.14838 -0.97573 -0.86937 -0.86227 -0.80689 -0.79382 -0.77345 -0.74621 -0.71244 -0.68163 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2.46094 2.47794 2.50307 2.51658 2.52065 2.52707 2.52906 2.53554 2.54255 2.55131 2.56301 2.56564 2.56944 2.57716 2.58909 2.59055 2.59741 2.60996 2.62131 2.62594 2.63480 2.64301 2.64662 2.65638 2.66742 2.67327 2.68132 2.68474 2.69513 2.70230 2.70671 2.71687 2.72692 2.72829 2.73532 2.74825 2.76144 2.76796 2.77186 2.77545 2.78004 2.78373 2.79459 2.80000 2.81208 2.81872 2.82043 2.82425 2.83817 2.84028 2.85910 2.87118 2.87802 2.90523 2.91485 2.93108 2.93690 2.93901 2.95338 2.95723 2.97000 2.99047 3.00031 3.01468 3.02954 3.04288 3.06671 3.08059 3.10341 3.11445 3.16968 3.22404 3.28681 3.34704 3.39654 3.40371 3.43645 3.46413 3.46949 3.48233 3.55527 3.66459 3.78270 3.79156 3.79463 3.81659 3.81997 3.83767 3.84230 3.85172 3.85894 3.86713 3.87939 3.88595 3.88743 3.97283 3.99309 4.01568 4.03954 4.06297 4.08520 4.11858 4.17817 4.22099 4.27171 4.31056 4.34782 4.38043 4.40024 4.43276 4.69135 4.76553 4.79249 5.10185 5.12972 23.84014 23.88197 23.89048 23.89296 23.89772 23.91487 23.92003 23.92144 23.93682 23.94257 23.95352 23.96680 23.98180 35.53845 35.67024 35.70829 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 N N N 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 H H H -0.365589 -0.489142 -0.449370 -0.226002 -0.264229 -0.557863 -0.409961 0.102014 -0.002327 -0.462562 -0.363228 -0.170151 -0.197659 -0.451856 -0.645394 0.166585 0.142434 0.143015 0.142956 0.141898 0.148107 0.153091 0.148637 0.144863 0.144239 0.145425 0.142142 0.141116 0.148613 0.148850 0.145472 0.145395 0.144220 0.150700 0.142825 0.142516 0.150819 0.143253 0.141892 0.145409 0.141935 0.292265 0.302838 0.280397 0.281413 -0.00000 -9.11679363e-01 -1.32372304e+00 -4.18125905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3173 -3.3646 -1.0628 4.2213 -127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473 -17.0637 14.6846 2.3790 -20.6604 -2.4779 2.0473 -53.8116 -47.1926 -1.3217 75.7569 -116.9565 -6.1110 -13.4710 0.6620 -6.3796 -0.0080 -14222.7381 -1149.8572 -316.6931 -943.0387 95.7120 -274.0443 30.3501 -1.4172 -0.3360 -2126.8940 -2415.8160 -261.4032 -26.7815 -8.7857 9.8952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -677.3808317 7.846E-9 3.583E-6 -14.4579865,12.5790536,1.8789329,13.6092186,2.9604417,1.979341 C01 [X(C13H29N3)] 1.6233944 0.2643019 -0.2301444 -0.000003118 -0.000006206 -0.000000010 0.000002024 -0.000005030 -0.000007241 0.000006290 0.000008199 -0.000010155 -0.000000462 -0.000000548 -0.000000934 0.000001401 0.000003679 0.000000366 -0.000001785 0.000005116 -0.000001853 0.000000466 -0.000001252 0.000000396 0.000004241 -0.000002939 -0.000002264 0.000002179 -0.000000972 0.000000833 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-0.000001359 -0.000000114 -0.000002838 -0.000004245 -0.000006810 -0.000004197 -0.000004824 -0.000002285 -0.000000526 -0.000000127 -0.000000005 0.000001382 0.000002049 -0.000001627 -0.000000866 0.000004076 -0.000007588 -0.000002703 0.000006129 -0.000000989 0.000010211 0.000006774 -0.000001484 -0.000003355 0.000012466 -0.000004167 -0.000002624 0.000002624 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5042,3.8039,1.4351;-1.1556,4.1566,1.1668;-2.6196,5.9487,1.3786;.1331,-1.8952,-.1146;1.2259,-1.247,-.9745;-1.2913,-1.4303,-.4509;2.6487,-1.7283,-.6548;-1.5665,.0489,-.1578;2.9181,-3.1983,-.9964;-3.0191,.4515,-.4419;4.3678,-3.6197,-.74;-3.3078,1.9436,-.2295;4.6465,-5.087,-1.0789;-3.3132,2.3655,1.2479;6.0985,-5.4951,-.8203;-2.4692,4.5661,1.3258;.341,-1.6877,.9438;.1792,-2.9833,-.2288;1.1893,-.16,-.8471;1.0092,-1.4398,-2.034;-2.0054,-2.0377,.119;-1.495,-1.6321,-1.5109;2.8549,-1.5614,.4108;3.3645,-1.106,-1.2061;-1.3166,.2535,.8899;-.905,.6808,-.7615;2.2522,-3.8465,-.4157;2.6725,-3.3709,-2.0527;-3.2569,.1889,-1.4797;-3.694,-.1442,.1869;4.6157,-3.4406,.3146;5.041,-2.9806,-1.3264;-4.2833,2.1961,-.6594;-2.5654,2.536,-.7783;4.3975,-5.2661,-2.1321;3.976,-5.7256,-.491;-4.1416,1.852,1.7439;-2.4034,2.0056,1.745;6.3642,-5.3548,.2329;6.2718,-6.5461,-1.0707;6.7887,-4.8913,-1.4191;-.5206,4.8441,.7833;-1.0125,3.2348,.7806;-1.8249,6.4539,1.7521;-3.491,6.2381,1.8033; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1006 water EM64L-G16RevC.01 129 C1[X(C13H29N3)] 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5042,3.8039,1.4351;-1.1556,4.1566,1.1668;-2.6196,5.9487,1.3786;.1331,-1.8953,-.1146;1.2259,-1.247,-.9745;-1.2913,-1.4303,-.4509;2.6487,-1.7283,-.6548;-1.5665,.0489,-.1578;2.9181,-3.1983,-.9964;-3.0191,.4515,-.4419;4.3678,-3.6197,-.74;-3.3078,1.9436,-.2295;4.6465,-5.087,-1.0789;-3.3132,2.3655,1.2479;6.0985,-5.4951,-.8203;-2.4692,4.5661,1.3258;.341,-1.6877,.9438;.1792,-2.9833,-.2288;1.1893,-.16,-.8471;1.0092,-1.4398,-2.034;-2.0054,-2.0377,.119;-1.495,-1.6321,-1.5109;2.8549,-1.5614,.4108;3.3645,-1.106,-1.2061;-1.3166,.2535,.8899;-.905,.6808,-.7615;2.2522,-3.8465,-.4157;2.6725,-3.3709,-2.0527;-3.2569,.1889,-1.4797;-3.694,-.1442,.1869;4.6157,-3.4406,.3146;5.041,-2.9806,-1.3264;-4.2833,2.1961,-.6594;-2.5654,2.536,-.7783;4.3975,-5.2661,-2.1321;3.976,-5.7256,-.491;-4.1416,1.852,1.7439;-2.4034,2.0056,1.745;6.3642,-5.3548,.2329;6.2718,-6.5461,-1.0707;6.7887,-4.8913,-1.4191;-.5206,4.8441,.7833;-1.0125,3.2348,.7806;-1.8249,6.4539,1.7521;-3.491,6.2381,1.8033; Optimization CONF1006 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 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 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 4.5500000 4.5500000 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 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 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.463 1.2899 1.3851 1.0114 1.0096 1.3918 1.013 1.0116 1.5342 1.5356 1.0984 1.095 1.5357 1.095 1.0985 1.5328 1.0971 1.0982 1.533 1.0981 1.0971 1.5339 1.0963 1.0961 1.5313 1.0958 1.0982 1.5345 1.0966 1.098 1.5316 1.098 1.098 1.5365 1.0956 1.0969 1.5303 1.0969 1.0969 1.0936 1.0975 1.0952 1.0943 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.7319 115.9818 116.6322 112.7439 115.1231 113.1482 112.236 114.2051 108.9882 109.3518 109.2324 108.4908 106.274 114.2558 109.2919 109.0218 108.5329 109.1771 106.258 114.6374 108.8075 109.1342 108.5455 109.1865 106.1929 114.6428 109.1669 108.7891 109.2081 108.5052 106.1906 112.8232 108.7781 110.0409 110.1159 108.5508 106.3292 113.1354 110.0216 109.0123 108.89 109.2401 106.3119 114.0607 108.5312 109.485 108.8441 109.4279 106.1898 113.5098 109.253 109.3215 109.1266 109.1362 106.2371 113.6278 109.7149 109.1828 108.107 109.5813 106.3706 113.0025 109.1215 109.1408 109.5234 109.5261 106.3046 113.1721 107.7454 111.8815 108.053 110.0301 105.5727 111.0096 111.5703 111.0121 107.7403 107.6004 107.7318 126.5824 119.8055 113.6089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 -82.5771 158.0229 42.4105 -6.3223 174.3722 159.5585 -21.0992 23.0472 -157.6104 150.2096 -29.1818 19.287 -160.1044 -179.0476 59.1433 -56.6055 58.4988 -63.3102 -179.059 -57.2836 -179.0926 65.1586 -65.516 172.7588 57.2917 56.8041 -64.921 179.6119 172.2476 50.5225 -64.9446 66.802 -56.0632 -171.5351 -170.9732 66.1617 -49.3102 -55.5554 -178.4206 66.1075 -177.1048 -54.6117 61.5005 -55.2368 67.2563 -176.6315 60.1157 -177.3912 -61.2791 176.6618 -61.3052 54.9098 -60.4952 61.5377 177.7527 54.844 176.877 -66.9081 -176.9081 -55.392 60.1094 61.3513 -177.1326 -61.6311 -54.6724 66.8437 -177.6548 -179.9791 57.9868 -57.8823 57.3568 -64.6773 179.4536 -58.3549 179.611 63.7419 -71.4553 167.4055 51.1951 167.2017 46.0626 -70.1479 51.5581 -69.5811 174.2085 179.9194 57.8162 -57.9602 -57.9763 179.9205 64.1441 57.7198 -64.3834 179.8402 176.3169 -64.46 50.3347 -61.6481 57.575 172.3697 53.8862 173.1093 -72.096 59.8598 -179.9541 -59.777 -178.2626 -58.0765 62.1005 -62.0444 58.1417 178.3188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00142 0.00175 0.00223 0.00242 0.00270 0.00312 0.00333 0.00363 0.00376 0.00447 0.00481 0.00930 0.01162 0.01332 0.01950 0.03226 0.03291 0.03420 0.03452 0.03591 0.03666 0.03733 0.03752 0.03761 0.03779 0.03800 0.03810 0.03856 0.03864 0.03908 0.03930 0.03955 0.04042 0.04167 0.04255 0.04484 0.04514 0.04536 0.04808 0.05210 0.06278 0.06906 0.06991 0.07047 0.07111 0.07171 0.07270 0.07348 0.07421 0.07483 0.07541 0.09438 0.09648 0.10094 0.10190 0.10714 0.11460 0.11866 0.11940 0.12172 0.12497 0.12889 0.12966 0.13464 0.13593 0.13601 0.14548 0.14872 0.15368 0.15632 0.16554 0.17591 0.18509 0.19251 0.20891 0.21598 0.21852 0.22330 0.22522 0.22787 0.23034 0.23266 0.26061 0.26785 0.26940 0.27247 0.27540 0.27896 0.28635 0.29116 0.29627 0.30545 0.31279 0.31670 0.31737 0.31775 0.31808 0.31853 0.31895 0.31907 0.31995 0.32036 0.32087 0.32200 0.32372 0.32514 0.32610 0.32670 0.32726 0.32844 0.32928 0.33069 0.33248 0.33424 0.33508 0.33743 0.33807 0.33910 0.34124 0.34360 0.39464 0.44355 0.45845 0.46208 0.46346 0.46552 0.50372 0.72137 Angle between quadratic step and forces= 73.28 degrees. 1 2 0.00037204 0.00000013 0.00000006 0.00000001 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 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 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 2.76473 2.43762 2.61752 1.91132 1.90795 2.63016 1.91435 1.91167 2.89931 2.90183 2.07569 2.06930 2.90207 2.06927 2.07580 2.89659 2.07322 2.07523 2.89689 2.07519 2.07314 2.89865 2.07178 2.07126 2.89379 2.07085 2.07522 2.89987 2.07221 2.07497 2.89422 2.07499 2.07491 2.90356 2.07033 2.07284 2.89179 2.07292 2.07286 2.06653 2.07405 2.06962 2.06788 2.06963 2.05481 2.02427 2.03562 1.96775 2.00928 1.97481 1.95889 1.99326 1.90220 1.90855 1.90646 1.89352 1.85483 1.99414 1.90750 1.90279 1.89426 1.90550 1.85455 2.00080 1.89905 1.90475 1.89448 1.90566 1.85342 2.00089 1.90532 1.89873 1.90604 1.89377 1.85338 1.96914 1.89854 1.92058 1.92189 1.89457 1.85580 1.97459 1.92024 1.90262 1.90049 1.90660 1.85549 1.99073 1.89423 1.91087 1.89969 1.90988 1.85336 1.98112 1.90682 1.90802 1.90462 1.90479 1.85419 1.98318 1.91489 1.90560 1.88682 1.91255 1.85652 1.97227 1.90453 1.90487 1.91154 1.91159 1.85537 1.97523 1.88051 1.95270 1.88588 1.92039 1.84259 1.93748 1.94727 1.93753 1.88042 1.87798 1.88027 2.20928 2.09100 1.98285 -1.44124 2.75802 0.74020 -0.11034 3.04337 2.78482 -0.36825 0.40225 -2.75082 2.62165 -0.50932 0.33662 -2.79435 -3.12497 1.03225 -0.98795 1.02100 -1.10497 -3.12517 -0.99979 -3.12576 1.13723 -1.14347 3.01521 0.99993 0.99142 -1.13309 3.13482 3.00629 0.88178 -1.13350 1.16591 -0.97849 -2.99385 -2.98404 1.15474 -0.86063 -0.96963 -3.11403 1.15379 -3.09106 -0.95315 1.07339 -0.96406 1.17384 -3.08280 1.04922 -3.09606 -1.06952 3.08333 -1.06998 0.95836 -1.05584 1.07404 3.10237 0.95721 3.08709 -1.16777 -3.08763 -0.96677 1.04911 1.07078 -3.09155 -1.07567 -0.95421 1.16664 -3.10066 -3.14123 1.01206 -1.01024 1.00107 -1.12883 3.13206 -1.01849 3.13480 1.11251 -1.24713 2.92178 0.89352 2.91822 0.80394 -1.22431 0.89986 -1.21442 3.04051 3.14019 1.00908 -1.01160 -1.01188 3.14021 1.11953 1.00740 -1.12370 3.13880 3.07731 -1.12504 0.87851 -1.07596 1.00487 3.00842 0.94049 3.02133 -1.25831 1.04475 -3.14079 -1.04331 -3.11127 -1.01363 1.08386 -1.08288 1.01476 3.11225 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00004 -0.00003 0.00005 0.00006 -0.00018 -0.00020 -0.00017 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00000 -0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00004 -0.00013 -0.00015 -0.00027 -0.00028 -0.00107 -0.00106 -0.00047 -0.00045 0.00021 0.00023 0.00022 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 0.00030 0.00032 0.00033 0.00030 0.00031 0.00033 0.00029 0.00030 0.00032 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00047 0.00046 0.00047 0.00043 0.00042 0.00043 0.00044 0.00043 0.00044 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00007 -0.00011 -0.00010 -0.00008 -0.00012 -0.00011 -0.00010 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00022 -0.00021 -0.00024 -0.00021 -0.00020 -0.00024 -0.00023 -0.00022 -0.00025 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00008 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00005 0.00006 -0.00018 -0.00020 -0.00017 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00000 -0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00004 -0.00013 -0.00015 -0.00027 -0.00028 -0.00107 -0.00106 -0.00047 -0.00045 0.00021 0.00023 0.00022 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 0.00030 0.00032 0.00033 0.00030 0.00031 0.00033 0.00029 0.00030 0.00032 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00047 0.00046 0.00047 0.00043 0.00042 0.00043 0.00044 0.00043 0.00044 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00007 -0.00011 -0.00010 -0.00008 -0.00012 -0.00011 -0.00010 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00022 -0.00021 -0.00024 -0.00021 -0.00020 -0.00024 -0.00023 -0.00022 -0.00025 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 2.76472 2.43762 2.61748 1.91130 1.90792 2.63023 1.91437 1.91169 2.89930 2.90183 2.07569 2.06930 2.90207 2.06926 2.07579 2.89657 2.07322 2.07523 2.89689 2.07518 2.07313 2.89866 2.07178 2.07125 2.89379 2.07084 2.07521 2.89988 2.07220 2.07496 2.89422 2.07498 2.07490 2.90359 2.07032 2.07283 2.89179 2.07291 2.07285 2.06653 2.07404 2.06961 2.06787 2.06962 2.05485 2.02423 2.03567 1.96782 2.00910 1.97461 1.95872 1.99329 1.90219 1.90855 1.90644 1.89351 1.85484 1.99414 1.90749 1.90280 1.89425 1.90550 1.85456 2.00080 1.89901 1.90476 1.89448 1.90568 1.85342 2.00093 1.90531 1.89872 1.90603 1.89376 1.85338 1.96916 1.89852 1.92058 1.92187 1.89456 1.85581 1.97458 1.92024 1.90263 1.90048 1.90660 1.85549 1.99071 1.89424 1.91087 1.89970 1.90988 1.85337 1.98113 1.90682 1.90802 1.90461 1.90479 1.85419 1.98316 1.91491 1.90563 1.88681 1.91253 1.85652 1.97227 1.90453 1.90486 1.91154 1.91159 1.85536 1.97523 1.88053 1.95273 1.88586 1.92036 1.84258 1.93747 1.94728 1.93752 1.88043 1.87798 1.88028 2.20932 2.09100 1.98281 -1.44122 2.75805 0.74022 -0.11040 3.04333 2.78469 -0.36840 0.40198 -2.75110 2.62058 -0.51038 0.33616 -2.79480 -3.12476 1.03247 -0.98773 1.02122 -1.10473 -3.12494 -0.99957 -3.12551 1.13746 -1.14317 3.01553 1.00026 0.99172 -1.13277 3.13515 3.00657 0.88208 -1.13318 1.16592 -0.97849 -2.99384 -2.98406 1.15472 -0.86063 -0.96963 -3.11404 1.15379 -3.09059 -0.95270 1.07385 -0.96363 1.17426 -3.08237 1.04966 -3.09563 -1.06908 3.08333 -1.06999 0.95835 -1.05584 1.07403 3.10237 0.95721 3.08707 -1.16777 -3.08772 -0.96686 1.04903 1.07070 -3.09162 -1.07573 -0.95430 1.16657 -3.10073 -3.14131 1.01198 -1.01031 1.00099 -1.12891 3.13199 -1.01857 3.13473 1.11243 -1.24722 2.92170 0.89341 2.91812 0.80386 -1.22443 0.89975 -1.21451 3.04038 3.14018 1.00907 -1.01160 -1.01189 3.14019 1.11952 1.00738 -1.12372 3.13879 3.07709 -1.12524 0.87826 -1.07617 1.00468 3.00818 0.94026 3.02111 -1.25857 1.04469 -3.14085 -1.04336 -3.11133 -1.01368 1.08381 -1.08294 1.01471 3.11220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001454 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.616088e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.463 1.2899 1.3851 1.0114 1.0096 1.3918 1.013 1.0116 1.5342 1.5356 1.0984 1.095 1.5357 1.095 1.0985 1.5328 1.0971 1.0982 1.533 1.0981 1.0971 1.5339 1.0963 1.0961 1.5313 1.0958 1.0982 1.5345 1.0966 1.098 1.5316 1.098 1.098 1.5365 1.0956 1.0969 1.5303 1.0969 1.0969 1.0936 1.0975 1.0952 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.7319 115.9818 116.6322 112.7439 115.1231 113.1482 112.236 114.2051 108.9882 109.3518 109.2324 108.4908 106.274 114.2558 109.2919 109.0218 108.5329 109.1771 106.258 114.6374 108.8075 109.1342 108.5455 109.1865 106.1929 114.6428 109.1669 108.7891 109.2081 108.5052 106.1906 112.8232 108.7781 110.0409 110.1159 108.5508 106.3292 113.1354 110.0216 109.0123 108.89 109.2401 106.3119 114.0607 108.5312 109.485 108.8441 109.4279 106.1898 113.5098 109.253 109.3215 109.1266 109.1362 106.2371 113.6278 109.7149 109.1828 108.107 109.5813 106.3706 113.0025 109.1215 109.1408 109.5234 109.5261 106.3046 113.1721 107.7454 111.8815 108.053 110.0301 105.5727 111.0096 111.5703 111.0121 107.7403 107.6004 107.7318 126.5824 119.8055 113.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 -82.5771 158.0229 42.4105 -6.3223 174.3722 159.5585 -21.0992 23.0472 -157.6104 150.2096 -29.1818 19.287 -160.1044 -179.0476 59.1433 -56.6055 58.4988 -63.3102 -179.059 -57.2836 -179.0926 65.1586 -65.516 172.7588 57.2917 56.8041 -64.921 179.6119 172.2476 50.5225 -64.9446 66.802 -56.0632 -171.5351 -170.9732 66.1617 -49.3102 -55.5554 -178.4206 66.1075 -177.1048 -54.6117 61.5005 -55.2368 67.2563 -176.6315 60.1157 -177.3912 -61.2791 176.6618 -61.3052 54.9098 -60.4952 61.5377 177.7527 54.844 176.877 -66.9081 -176.9081 -55.392 60.1094 61.3513 -177.1326 -61.6311 -54.6724 66.8437 -177.6548 -179.9791 57.9868 -57.8823 57.3568 -64.6773 179.4536 -58.3549 179.611 63.7419 -71.4553 167.4055 51.1951 167.2017 46.0626 -70.1479 51.5581 -69.5811 174.2085 179.9194 57.8162 -57.9602 -57.9763 179.9205 64.1441 57.7198 -64.3834 179.8402 176.3169 -64.46 50.3347 -61.6481 57.575 172.3697 53.8862 173.1093 -72.096 59.8598 -179.9541 -59.777 -178.2626 -58.0765 62.1005 -62.0444 58.1417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1060.4367998649 45 45 45 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 -0.0385997311 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.390027 0.000000 2.320750 2.323777 0.000000 6.936275 6.318837 8.446024 0.000000 7.327444 6.281357 8.491385 1.534250 0.000000 5.987544 5.817944 7.717608 1.535584 2.577568 0.000000 8.534160 7.240415 9.530356 2.578411 1.535709 3.956515 0.000000 4.515785 4.335530 6.186934 2.582628 3.184911 1.532811 4.601472 0.000000 9.807573 8.681508 10.953299 3.198696 2.582944 4.598050 1.532967 5.599878 0.000000 3.872656 4.448437 5.804661 3.943385 4.603052 2.554673 6.076255 1.533901 6.991279 0.000000 11.036697 9.726979 12.036063 4.614916 3.944148 6.074697 2.557271 7.000913 1.531330 8.439717 0.000000 2.504075 3.388050 4.370477 5.156452 5.593602 3.936752 7.010223 2.574302 8.110956 1.534547 9.493367 0.000000 12.320861 11.142384 13.439665 5.611480 5.143716 7.001711 3.930900 8.113429 2.561594 9.478530 1.531557 10.649953 0.000000 1.463030 2.805330 3.652056 5.646933 6.212328 4.624105 7.478306 3.223967 8.649982 2.570150 9.938433 1.536499 11.149567 0.000000 13.556198 12.236252 14.553425 7.003113 6.466301 8.442070 5.110482 9.482987 3.927046 10.892003 2.553250 12.006697 1.530270 12.435762 0.000000 1.289934 1.385134 1.391820 7.113068 7.262042 6.364006 8.350814 4.839553 9.731453 4.511918 10.863654 3.162247 12.231087 2.358126 13.388029 0.000000 6.722019 6.037056 8.201849 1.098410 2.158030 2.162342 2.807596 2.804962 3.561895 4.217429 4.773050 5.279831 5.846689 5.465827 7.124363 6.866861 0.000000 7.899564 7.396502 9.497336 1.095028 2.160192 2.150277 2.802654 3.499547 2.852470 4.698138 4.267323 6.036012 5.010489 6.556563 6.457315 8.150152 1.754910 0.000000 6.553618 5.309189 7.535158 2.159411 1.095008 2.814902 2.150918 2.848354 3.498852 4.271825 4.699304 5.002980 6.023422 5.571364 7.250116 6.359440 2.502100 3.061605 0.000000 7.739683 6.800870 8.910996 2.158503 1.098466 2.792631 2.161783 3.517236 2.795080 4.726433 4.207866 5.774078 5.238727 6.628392 6.619615 7.710997 3.061886 2.515945 1.754755 0.000000 6.172751 6.339497 8.108445 2.155900 3.501727 1.097102 4.728143 2.150084 5.179928 2.745537 6.622529 4.203322 7.414974 4.730035 8.860575 6.729134 2.511671 2.405800 3.829465 3.752439 0.000000 6.501266 6.387073 8.190474 2.160899 2.799849 1.098167 4.232319 2.159139 4.710920 2.794096 6.238338 4.208762 7.059852 5.186368 8.547593 6.885792 3.065879 2.504516 3.132587 2.565490 1.755441 0.000000 8.382946 7.025030 9.343924 2.792120 2.161412 4.236798 1.098142 4.739717 2.159536 6.267569 2.801717 7.118492 4.226028 7.359853 5.245055 8.168812 2.572860 3.096815 2.514007 3.065669 4.892302 4.756007 0.000000 8.846556 7.331873 9.605160 3.500909 2.155739 4.727761 1.097056 5.171777 2.149667 6.615109 2.746386 7.400819 4.184335 7.916147 5.185377 8.521448 3.755209 3.824316 2.399001 2.518779 5.608889 4.897390 1.755358 0.000000 4.205779 3.916247 5.862830 2.779859 3.491648 2.152528 4.694397 1.096340 5.779711 2.170609 7.068926 2.841538 8.243543 2.928418 9.537009 4.485216 2.553209 3.737107 3.076922 4.101963 2.513609 3.058004 4.574332 5.306003 0.000000 4.618905 3.982718 5.938931 2.851690 2.881407 2.168489 4.294696 1.096064 5.451481 2.150344 6.804201 2.765970 8.011780 3.560236 9.337827 4.679626 3.173400 3.858141 2.258424 3.127450 3.062053 2.501886 4.531955 4.649629 1.754716 0.000000 9.751416 8.841208 11.086059 2.896308 2.850117 4.288985 2.168220 5.461009 1.095847 6.801424 2.152308 8.029467 2.777017 8.504748 4.204301 9.802864 3.187598 2.253222 3.860822 3.155317 4.656670 4.488241 2.503633 3.061478 5.590202 5.530286 0.000000 10.089331 9.037875 11.253296 3.518877 2.786809 4.695051 2.157029 5.766700 1.098159 7.042684 2.158522 8.205556 2.791099 8.923565 4.215316 10.042312 4.153043 3.113383 3.736748 2.548697 5.326961 4.548066 3.062120 2.515098 6.140688 5.557204 1.755799 0.000000 4.650305 5.211682 6.461552 4.207003 4.734124 2.746608 6.263560 2.150461 7.059505 1.096568 8.554989 2.155070 9.511055 3.490070 10.966607 5.258415 4.726513 4.840940 4.504466 4.599967 3.013253 2.534044 6.632586 6.752333 3.063330 2.507781 6.911318 6.939604 0.000000 4.145095 5.089251 6.300681 4.219376 5.173942 2.798847 6.591465 2.163822 7.378779 1.098028 8.827763 2.163658 9.777398 2.751281 11.204425 4.998400 4.385936 4.820270 4.991525 5.360131 2.537916 3.151487 6.704180 7.258581 2.510845 3.059108 7.030389 7.480582 1.754867 0.000000 10.939491 9.578769 11.901385 4.760962 4.238544 6.286516 2.782271 7.114757 2.158597 8.602984 1.098036 9.595177 2.157172 9.871746 2.776207 10.739040 4.662783 4.492986 4.883903 4.746178 6.770965 6.629053 2.577096 3.054321 7.012115 6.973028 2.506888 3.063555 8.852748 8.940560 0.000000 11.255069 9.775183 12.072120 5.170537 4.205317 6.577852 2.782510 7.362257 2.159444 8.804937 1.097993 9.754628 2.157265 10.247055 2.774344 10.972287 5.377280 4.984139 4.798057 4.373793 7.254679 6.676227 3.132281 2.517850 7.469306 7.005764 3.058915 2.507947 8.883942 9.307795 1.756558 0.000000 2.752967 4.118354 4.582961 6.044870 6.504249 4.706006 7.965816 3.499055 9.004053 2.165498 10.424549 1.095570 11.530931 2.146496 12.921422 3.584505 6.248117 6.850285 5.961196 6.566635 4.870296 4.811990 8.137447 8.348136 3.869846 3.703960 8.904221 9.017560 2.399026 2.557485 10.578972 10.685811 0.000000 2.718093 2.897787 4.037602 5.230472 5.359370 4.178719 6.736937 2.751099 7.937097 2.159676 9.271581 1.096900 10.498205 2.166498 11.813681 2.925396 5.408551 6.188502 4.622843 5.491975 4.694353 4.365264 6.897942 6.972094 3.090664 2.489716 8.004769 7.996929 2.545344 3.064092 9.406529 9.412257 1.755242 0.000000 12.546978 11.423963 13.687138 5.798102 5.249041 7.064136 4.213831 8.228967 2.784663 9.515922 2.156295 10.722398 1.096940 11.363164 2.160316 12.481228 6.222564 5.160133 6.165699 5.111776 7.515774 6.950751 4.750870 4.385370 8.499925 8.084621 3.092521 2.563914 9.421890 9.853054 3.060440 2.507344 11.541652 10.544513 0.000000 12.266826 11.257883 13.538397 5.438873 5.277808 6.796733 4.215089 8.010916 2.786063 9.332190 2.156520 10.580059 1.096909 11.028295 2.160327 12.278469 5.619235 4.690853 6.234452 5.436053 7.053355 6.908591 4.405794 4.714524 8.103556 8.058527 2.551134 3.111737 9.395400 9.509964 2.505879 3.060635 11.445445 10.541633 1.755590 0.000000 2.076440 3.815779 4.385537 5.980687 6.767797 4.869767 8.042432 3.674056 9.102372 2.828317 10.417191 2.144323 11.547696 1.093562 12.861353 3.215210 5.767468 6.778019 6.259349 7.186080 4.725812 5.453215 7.898036 8.590279 3.356361 4.257204 8.832704 9.387482 3.733673 2.570921 10.331757 10.821323 2.431966 3.051833 11.773113 11.327384 0.000000 2.131180 2.553070 3.966037 5.010828 5.580917 4.226572 6.724957 2.854779 7.931796 2.752671 9.146979 2.172703 10.391389 1.097541 11.624246 2.595408 4.670589 5.954433 4.931131 6.148010 4.376123 4.965822 6.492523 7.187418 2.232091 3.206643 7.783935 8.312288 3.798377 2.952136 8.998625 9.471796 3.058064 2.583544 10.684620 10.269731 1.744966 0.000000 13.517113 12.160849 14.484175 7.135551 6.688383 8.629922 5.267273 9.604580 4.247061 11.055042 2.818303 12.125445 2.177823 12.421205 1.095195 13.328451 7.087381 6.640080 7.411589 7.010107 9.003680 8.869392 5.170761 5.396440 9.533020 9.500467 4.427679 4.773748 11.235241 11.327773 2.593790 3.133544 13.083642 11.959265 3.077190 2.522920 12.829334 11.546933 0.000000 14.455864 13.218194 15.529892 7.760699 7.317874 9.151825 6.042401 10.284252 4.739291 11.648253 3.506938 12.827697 2.184128 13.291582 1.094273 14.339792 7.926898 7.107836 8.164791 7.395709 9.500167 9.201304 6.222335 6.169756 10.376014 10.189734 4.886132 4.899097 11.675753 11.911415 3.782264 3.780593 13.711518 12.675381 2.505580 2.506012 13.670710 12.502726 1.768396 0.000000 13.773112 12.315228 14.623676 7.414600 6.665178 8.843261 5.265795 9.788092 4.245853 11.211340 2.817704 12.250321 2.177858 12.721057 1.095201 13.516202 7.577549 6.981613 7.352991 6.759723 9.372629 8.902325 5.469207 5.108814 9.874055 9.522370 4.762266 4.433595 11.257315 11.619013 3.135650 2.591137 13.168128 11.961411 2.523298 3.077224 13.226832 11.919491 1.767567 1.768305 0.000000 3.226285 1.011429 2.445565 6.830240 6.575794 6.440873 7.437006 4.997381 8.925866 5.199910 9.891986 4.148168 11.348722 3.762736 12.380703 2.041830 6.590356 7.923544 5.533791 7.054446 7.071409 6.939332 7.249989 7.379308 4.660336 4.457238 9.200648 9.258769 5.854839 5.942172 9.758986 9.828932 4.821968 3.456483 11.614758 11.556878 4.794483 3.539354 12.317456 13.390654 12.371530 0.000000 2.638331 1.009645 3.210317 5.332056 5.308196 4.832898 6.332241 3.367117 7.745400 3.642507 8.845501 2.820605 10.233994 2.503451 11.372757 2.047378 5.107794 6.411229 4.361412 5.819072 5.405760 5.400989 6.172229 6.476645 2.998736 2.985348 7.888821 8.077257 4.407211 4.354335 8.743860 8.928362 3.721649 2.308691 10.488881 10.333943 3.553998 2.091743 11.335600 12.335054 11.477442 1.682847 0.000000 3.153215 2.463307 1.013029 8.776438 8.720351 8.203499 9.630913 6.688671 11.100161 6.501434 12.084516 5.144746 13.530917 4.379932 14.566207 2.039761 8.463461 9.848913 7.719092 9.202025 8.649040 8.725781 9.377815 9.634893 6.280642 6.363345 11.288006 11.455531 7.193365 7.034056 11.893234 12.067605 5.476077 4.722391 13.826146 13.675570 5.152099 4.485736 14.450363 15.573159 14.593300 2.287183 3.459232 0.000000 2.461864 3.192444 1.011611 9.108411 9.273142 8.289963 10.353838 6.771682 11.745601 6.224824 12.860939 4.754845 14.240236 3.916184 15.378846 2.016805 8.845430 10.130859 8.358539 9.691607 8.575071 8.769717 10.150907 10.487557 6.432548 6.644417 11.815517 12.049485 6.886574 6.586913 12.712702 12.945062 4.798935 4.607250 14.493497 14.288087 4.434435 4.370379 15.296579 16.340350 15.489374 3.436161 4.025999 1.680831 0.000000 C13H29N3 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4674,-.0634,.5237;4.1378,-1.9762,-.0109;6.4514,-2.0284,-.2221;-1.373,1.083,.4365;-1.7634,.0774,-.6544;-.1546,1.9499,.0869;-2.9956,-.7742,-.3157;1.1627,1.1773,-.0446;-4.3107,.0091,-.2326;2.3628,2.0907,-.3242;-5.5276,-.8838,.0263;3.6845,1.3401,-.5354;-6.8465,-.1098,.1103;4.2536,.7213,.7506;-8.0546,-1.0132,.3673;5.3284,-1.2806,.1197;-1.174,.5388,1.3696;-2.2218,1.7436,.6416;-.9193,-.593,-.8473;-1.9461,.6194,-1.5922;-.033,2.7178,.861;-.3525,2.4879,-.8498;-2.824,-1.2941,.6363;-3.1041,-1.5571,-1.0765;1.3302,.6059,.876;1.0879,.4422,-.8542;-4.2489,.7631,.5601;-4.4591,.5597,-1.1711;2.1466,2.686,-1.2194;2.4775,2.8074,.4997;-5.3764,-1.4397,.9611;-5.6019,-1.6363,-.7698;4.4361,2.0235,-.946;3.537,.5551,-1.2872;-6.9967,.4466,-.823;-6.7733,.6401,.9075;4.5063,1.5355,1.4355;3.478,.1365,1.2616;-7.9438,-1.5582,1.3108;-8.9833,-.4371,.4222;-8.1682,-1.7537,-.4316;4.1592,-2.7798,-.6247;3.3003,-1.4232,-.1208;6.365,-3.0267,-.0729;7.3094,-1.6565,.1636; 1.1262401 0.1046123 0.0976723 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= 526 RedAO= T EigKep= 3.40D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.380831710252 -677.380831710 1 6.740449794528e+02 -3.692295860844e+03 1.280466965427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14048 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= 710000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.39D+02 2.71D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 8.58D+00 3.91D-01. 135 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 7.36D-02 2.33D-02. 135 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.91D-04 1.86D-03. 135 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.26D-07 4.99D-05. 77 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.40D-10 2.45D-06. 7 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 6.17D-13 1.24D-07. 3 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 7.17D-16 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 762 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.121 -1.914 271.867 -3.960 7.755 234.897 247.948 -0.653 265.657 -2.271 9.296 233.083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45419.600S Mon Oct 7 21:48:52 2024 -14.32078 -14.31479 -14.27069 -10.26676 -10.17890 -10.15431 -10.15397 -10.15357 -10.15184 -10.15183 -10.15147 -10.15098 -10.15076 -10.15041 -10.15025 -10.14838 -0.97573 -0.86937 -0.86227 -0.80689 -0.79382 -0.77345 -0.74621 -0.71244 -0.68163 -0.64592 -0.62040 -0.58890 -0.57948 -0.57021 -0.56571 -0.55105 -0.52888 -0.52117 -0.46939 -0.46163 -0.46099 -0.45175 -0.44556 -0.43620 -0.43111 -0.42219 -0.41065 -0.40228 -0.39897 -0.38667 -0.38004 -0.37394 -0.36332 -0.35855 -0.34815 -0.34316 -0.33131 -0.32667 -0.32001 -0.31813 -0.31356 -0.31129 -0.30796 -0.29892 -0.29302 -0.27619 -0.25483 -0.22647 0.00402 0.01493 0.01847 0.01897 0.02249 0.02703 0.03156 0.03523 0.03749 0.04299 0.04996 0.05280 0.05458 0.05626 0.06364 0.06692 0.07062 0.07352 0.07568 0.07730 0.08212 0.08768 0.09067 0.09558 0.09827 0.09969 0.10173 0.11045 0.11616 0.11928 0.12013 0.12324 0.12957 0.13077 0.13662 0.14154 0.14376 0.14710 0.14967 0.15770 0.15935 0.16142 0.16621 0.16916 0.17030 0.17451 0.17769 0.18257 0.18418 0.18656 0.19024 0.19357 0.19743 0.19824 0.20061 0.20733 0.20761 0.20983 0.21158 0.21489 0.21794 0.22171 0.22647 0.22769 0.22852 0.23058 0.23294 0.24073 0.24362 0.24566 0.24724 0.24872 0.25155 0.25194 0.25780 0.25848 0.26641 0.26693 0.27139 0.27439 0.27930 0.28198 0.28358 0.28556 0.28810 0.29200 0.29416 0.29572 0.29899 0.30286 0.30754 0.30893 0.31417 0.31797 0.32239 0.32859 0.33087 0.33665 0.33994 0.34742 0.34909 0.36228 0.36910 0.37110 0.38014 0.38673 0.39626 0.40761 0.41770 0.41864 0.43370 0.44066 0.45144 0.45566 0.46358 0.47498 0.48553 0.48845 0.49455 0.50229 0.50540 0.51741 0.52911 0.53411 0.54503 0.55695 0.56006 0.56895 0.57732 0.58431 0.58543 0.60328 0.60358 0.61031 0.61922 0.62836 0.63130 0.63556 0.64460 0.64902 0.65381 0.66013 0.66591 0.67157 0.67843 0.68040 0.68834 0.69365 0.69416 0.69718 0.69875 0.70081 0.70256 0.70927 0.71391 0.71585 0.72184 0.72864 0.74133 0.74358 0.74647 0.74948 0.75558 0.75927 0.76473 0.77002 0.77198 0.77655 0.78392 0.78673 0.79099 0.79466 0.80172 0.80598 0.81380 0.81724 0.83075 0.84069 0.85042 0.86265 0.87293 0.87790 0.88997 0.89701 0.90585 0.93145 0.94865 0.96195 0.96964 0.97762 0.98123 0.99282 1.01611 1.02386 1.02691 1.04028 1.04420 1.04833 1.05901 1.10975 1.12094 1.14246 1.16031 1.17253 1.18127 1.19067 1.19615 1.19862 1.22004 1.23997 1.24209 1.25893 1.26206 1.27483 1.27886 1.28974 1.31253 1.32153 1.32899 1.34772 1.35995 1.37716 1.42717 1.44194 1.46805 1.47102 1.47943 1.49132 1.50574 1.51680 1.54016 1.54427 1.54902 1.55493 1.56750 1.57041 1.57854 1.58068 1.58313 1.58712 1.59933 1.60200 1.60697 1.61483 1.61752 1.61891 1.62529 1.63191 1.63644 1.63965 1.64902 1.65282 1.65852 1.66938 1.66959 1.68403 1.69135 1.70126 1.70443 1.70962 1.71048 1.73064 1.73688 1.73987 1.74137 1.74444 1.74748 1.75152 1.75453 1.75992 1.77567 1.78435 1.79189 1.79614 1.80024 1.81729 1.82728 1.83757 1.85171 1.85383 1.85881 1.87092 1.87420 1.88807 1.90936 1.92126 1.93338 1.94719 1.96482 1.97513 1.98430 2.00228 2.02933 2.04222 2.04854 2.06188 2.06795 2.08160 2.08924 2.10460 2.11080 2.12024 2.12549 2.15079 2.15772 2.17792 2.18799 2.19563 2.20622 2.21630 2.23450 2.24317 2.25083 2.26149 2.27646 2.30128 2.30264 2.31806 2.32360 2.33223 2.33756 2.36330 2.37069 2.37220 2.37878 2.40354 2.40710 2.41791 2.42290 2.44980 2.45927 2.46094 2.47794 2.50307 2.51658 2.52065 2.52707 2.52906 2.53554 2.54255 2.55131 2.56301 2.56564 2.56944 2.57716 2.58909 2.59055 2.59741 2.60996 2.62131 2.62594 2.63480 2.64301 2.64662 2.65638 2.66742 2.67327 2.68132 2.68474 2.69513 2.70230 2.70671 2.71687 2.72692 2.72829 2.73532 2.74825 2.76144 2.76796 2.77186 2.77545 2.78004 2.78373 2.79459 2.80000 2.81208 2.81872 2.82043 2.82425 2.83817 2.84028 2.85910 2.87118 2.87802 2.90523 2.91485 2.93108 2.93690 2.93901 2.95338 2.95723 2.97000 2.99047 3.00031 3.01468 3.02954 3.04288 3.06671 3.08059 3.10341 3.11445 3.16968 3.22404 3.28681 3.34704 3.39654 3.40371 3.43645 3.46413 3.46949 3.48233 3.55527 3.66459 3.78270 3.79156 3.79463 3.81659 3.81997 3.83767 3.84230 3.85172 3.85894 3.86713 3.87939 3.88595 3.88743 3.97283 3.99309 4.01568 4.03954 4.06297 4.08520 4.11858 4.17817 4.22099 4.27171 4.31056 4.34782 4.38043 4.40024 4.43276 4.69135 4.76553 4.79249 5.10185 5.12972 23.84014 23.88197 23.89048 23.89296 23.89772 23.91487 23.92003 23.92144 23.93682 23.94257 23.95352 23.96680 23.98180 35.53845 35.67024 35.70829 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 N N N 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 H H H -0.365590 -0.489142 -0.449371 -0.226002 -0.264229 -0.557864 -0.409961 0.102014 -0.002327 -0.462562 -0.363228 -0.170152 -0.197660 -0.451856 -0.645393 0.166586 0.142434 0.143015 0.142956 0.141898 0.148107 0.153091 0.148637 0.144863 0.144239 0.145425 0.142142 0.141116 0.148613 0.148850 0.145472 0.145395 0.144221 0.150700 0.142825 0.142516 0.150819 0.143254 0.141892 0.145409 0.141935 0.292265 0.302838 0.280397 0.281414 -0.00000 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 N N N C C C C C C C C C C C C C -0.365590 0.105961 0.112440 0.059447 0.020625 -0.256666 -0.116461 0.391678 0.280931 -0.165099 -0.072361 0.124769 0.087681 -0.157783 -0.216157 0.166586 0.00000 -9.11680326e-01 -1.32372347e+00 -4.18125446e-01 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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 1 1 1 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 227.23615 0.99999 0.00481 -0.00159 -0.0048 0.99999 0.00198 0.0016 -0.00198 1.0 asymmetric 1 0.05405 0.00502 0.00469 1.12624 0.10461 0.09767 1091130.2 23.46 31.76 49.51 61.46 75.02 103.78 126.73 149.62 164.24 175.07 195.55 222.35 232.40 327.49 350.37 370.64 391.20 407.77 436.82 496.40 499.42 528.32 567.29 617.59 672.95 687.75 740.86 754.56 801.89 884.28 946.76 1057.48 1064.51 1069.78 1080.74 1105.04 1141.83 1178.42 1221.07 1275.00 1296.47 1305.47 1310.74 1373.59 1401.57 1417.25 1454.18 1470.86 1507.17 1523.89 1524.62 1536.29 1548.88 1550.32 1568.54 1572.50 1599.64 1639.46 1660.10 1714.60 1733.72 1775.82 1779.65 1818.16 1838.12 1848.31 1866.98 1875.40 1901.51 1902.68 1911.02 1920.80 1926.74 1939.56 1939.93 1949.50 1976.63 1991.69 2012.01 2013.28 2016.45 2017.59 2020.59 2023.01 2104.82 2107.73 2111.45 2116.63 2123.17 2128.16 2131.28 2138.58 2138.90 2143.61 2148.61 2154.36 2197.68 2325.30 2354.42 2396.04 4301.08 4301.51 4304.21 4305.80 4308.55 4311.92 4312.27 4314.92 4320.17 4326.64 4331.81 4331.97 4333.19 4343.36 4345.65 4357.68 4363.71 4367.08 4368.66 4384.58 4390.56 4395.69 4399.89 4418.87 4424.99 5092.44 5125.81 5232.23 5267.18 0.415590 0.435956 0.436900 0.363401 -676.965242 -676.944876 -676.943932 -677.017430 273.566 74.739 154.691 0.000 0.000 0.000 0.889 2.981 42.165 0.889 2.981 34.590 271.789 68.778 77.936 1 0.593 1.986 7.040 2 0.593 1.985 6.438 3 0.594 1.983 5.557 4 0.595 1.980 5.129 5 0.596 1.977 4.734 6 0.598 1.967 4.094 7 0.601 1.958 3.702 8 0.605 1.946 3.378 9 0.607 1.938 3.197 10 0.609 1.931 3.073 11 0.614 1.917 2.861 12 0.620 1.898 2.616 13 0.622 1.890 2.532 14 0.651 1.799 1.898 15 0.659 1.773 1.777 16 0.667 1.750 1.678 17 0.675 1.725 1.584 18 0.682 1.704 1.513 19 0.695 1.667 1.397 20 0.723 1.585 1.189 21 0.725 1.581 1.179 22 0.740 1.540 1.091 23 0.761 1.482 0.984 24 0.791 1.407 0.861 25 0.825 1.322 0.744 26 0.835 1.299 0.715 27 0.870 1.217 0.622 28 0.879 1.196 0.600 29 0.913 1.124 0.529 30 0.974 1.001 0.425 0.101129e+25 24.004877 55.273272 0.928393e+09 8.967732 20.648965 0.100000e+01 0.000000 0.000000 0.134639e+09 8.129170 18.718106 0.809050e+07 6.907975 15.906201 Optimization CONF1006 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3173 -3.3646 -1.0628 4.2213 -127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473 -17.0637 14.6846 2.3790 -20.6604 -2.4779 2.0473 -53.8116 -47.1926 -1.3217 75.7570 -116.9565 -6.1109 -13.4709 0.6620 -6.3796 -0.0080 -14222.7380 -1149.8570 -316.6930 -943.0385 95.7122 -274.0443 30.3501 -1.4172 -0.3360 -2126.8938 -2415.8158 -261.4032 -26.7816 -8.7857 9.8952 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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) 0 1-A -677.3808317 2.677E-9 3.588E-6 0.4155896 0.4359557 -676.944876 -676.9439318 -677.0174303 -14.4579869,12.5790463,1.8789406,13.6092271,2.9604412,1.9793445 C01 [X(C13H29N3)] 1.6233953 0.2643014 -0.230144 -1.3802962 -0.7697625 -0.0097101 -0.4234926 -1.5444503 -0.0567602 0.1842719 0.0303774 -0.7089604 -1.7169905 -0.0066945 -0.0157037 0.3064791 -0.6076606 -0.0140992 -0.1666431 -0.0182487 -0.5916252 -0.4898516 0.0790553 0.00194 -0.0887092 -1.8326712 0.0399902 0.0573808 0.3083834 -0.6262145 0.0444925 0.0280707 0.0166425 0.0464251 0.1231045 0.0356349 0.0118859 0.0489089 0.2360086 0.0453441 0.0277215 0.0158245 0.0497737 0.1279402 0.0350166 0.0156844 0.0475231 0.2367916 0.098727 0.0712666 -0.0000359 0.0317168 0.1716934 0.0094929 0.0010586 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5042,3.8039,1.4351;-1.1556,4.1566,1.1668;-2.6196,5.9487,1.3786;.1331,-1.8953,-.1146;1.2259,-1.247,-.9745;-1.2913,-1.4303,-.4509;2.6487,-1.7283,-.6548;-1.5665,.0489,-.1578;2.9181,-3.1983,-.9964;-3.0191,.4515,-.4419;4.3678,-3.6197,-.74;-3.3078,1.9436,-.2295;4.6465,-5.087,-1.0789;-3.3132,2.3655,1.2479;6.0985,-5.4951,-.8203;-2.4692,4.5661,1.3258;.341,-1.6877,.9438;.1792,-2.9833,-.2288;1.1893,-.16,-.8471;1.0092,-1.4398,-2.034;-2.0054,-2.0377,.119;-1.495,-1.6321,-1.5109;2.8549,-1.5614,.4108;3.3645,-1.106,-1.2061;-1.3166,.2535,.8899;-.905,.6808,-.7615;2.2522,-3.8465,-.4157;2.6725,-3.3709,-2.0527;-3.2569,.1889,-1.4797;-3.694,-.1442,.1869;4.6157,-3.4406,.3146;5.041,-2.9806,-1.3264;-4.2833,2.1961,-.6594;-2.5654,2.536,-.7783;4.3975,-5.2661,-2.1321;3.976,-5.7256,-.491;-4.1416,1.852,1.7439;-2.4034,2.0056,1.745;6.3642,-5.3548,.2329;6.2718,-6.5461,-1.0707;6.7887,-4.8913,-1.4191;-.5206,4.8441,.7833;-1.0125,3.2348,.7806;-1.8249,6.4539,1.7521;-3.491,6.2381,1.8033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF1006 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 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 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 4.5500000 4.5500000 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 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 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 542 A 526 A 526 808 542 64 64 1060.4367998649 45 45 45 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 -0.0385997311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.390027 0.000000 2.320750 2.323777 0.000000 6.936275 6.318837 8.446024 0.000000 7.327444 6.281357 8.491385 1.534250 0.000000 5.987544 5.817944 7.717608 1.535584 2.577568 0.000000 8.534160 7.240415 9.530356 2.578411 1.535709 3.956515 0.000000 4.515785 4.335530 6.186934 2.582628 3.184911 1.532811 4.601472 0.000000 9.807573 8.681508 10.953299 3.198696 2.582944 4.598050 1.532967 5.599878 0.000000 3.872656 4.448437 5.804661 3.943385 4.603052 2.554673 6.076255 1.533901 6.991279 0.000000 11.036697 9.726979 12.036063 4.614916 3.944148 6.074697 2.557271 7.000913 1.531330 8.439717 0.000000 2.504075 3.388050 4.370477 5.156452 5.593602 3.936752 7.010223 2.574302 8.110956 1.534547 9.493367 0.000000 12.320861 11.142384 13.439665 5.611480 5.143716 7.001711 3.930900 8.113429 2.561594 9.478530 1.531557 10.649953 0.000000 1.463030 2.805330 3.652056 5.646933 6.212328 4.624105 7.478306 3.223967 8.649982 2.570150 9.938433 1.536499 11.149567 0.000000 13.556198 12.236252 14.553425 7.003113 6.466301 8.442070 5.110482 9.482987 3.927046 10.892003 2.553250 12.006697 1.530270 12.435762 0.000000 1.289934 1.385134 1.391820 7.113068 7.262042 6.364006 8.350814 4.839553 9.731453 4.511918 10.863654 3.162247 12.231087 2.358126 13.388029 0.000000 6.722019 6.037056 8.201849 1.098410 2.158030 2.162342 2.807596 2.804962 3.561895 4.217429 4.773050 5.279831 5.846689 5.465827 7.124363 6.866861 0.000000 7.899564 7.396502 9.497336 1.095028 2.160192 2.150277 2.802654 3.499547 2.852470 4.698138 4.267323 6.036012 5.010489 6.556563 6.457315 8.150152 1.754910 0.000000 6.553618 5.309189 7.535158 2.159411 1.095008 2.814902 2.150918 2.848354 3.498852 4.271825 4.699304 5.002980 6.023422 5.571364 7.250116 6.359440 2.502100 3.061605 0.000000 7.739683 6.800870 8.910996 2.158503 1.098466 2.792631 2.161783 3.517236 2.795080 4.726433 4.207866 5.774078 5.238727 6.628392 6.619615 7.710997 3.061886 2.515945 1.754755 0.000000 6.172751 6.339497 8.108445 2.155900 3.501727 1.097102 4.728143 2.150084 5.179928 2.745537 6.622529 4.203322 7.414974 4.730035 8.860575 6.729134 2.511671 2.405800 3.829465 3.752439 0.000000 6.501266 6.387073 8.190474 2.160899 2.799849 1.098167 4.232319 2.159139 4.710920 2.794096 6.238338 4.208762 7.059852 5.186368 8.547593 6.885792 3.065879 2.504516 3.132587 2.565490 1.755441 0.000000 8.382946 7.025030 9.343924 2.792120 2.161412 4.236798 1.098142 4.739717 2.159536 6.267569 2.801717 7.118492 4.226028 7.359853 5.245055 8.168812 2.572860 3.096815 2.514007 3.065669 4.892302 4.756007 0.000000 8.846556 7.331873 9.605160 3.500909 2.155739 4.727761 1.097056 5.171777 2.149667 6.615109 2.746386 7.400819 4.184335 7.916147 5.185377 8.521448 3.755209 3.824316 2.399001 2.518779 5.608889 4.897390 1.755358 0.000000 4.205779 3.916247 5.862830 2.779859 3.491648 2.152528 4.694397 1.096340 5.779711 2.170609 7.068926 2.841538 8.243543 2.928418 9.537009 4.485216 2.553209 3.737107 3.076922 4.101963 2.513609 3.058004 4.574332 5.306003 0.000000 4.618905 3.982718 5.938931 2.851690 2.881407 2.168489 4.294696 1.096064 5.451481 2.150344 6.804201 2.765970 8.011780 3.560236 9.337827 4.679626 3.173400 3.858141 2.258424 3.127450 3.062053 2.501886 4.531955 4.649629 1.754716 0.000000 9.751416 8.841208 11.086059 2.896308 2.850117 4.288985 2.168220 5.461009 1.095847 6.801424 2.152308 8.029467 2.777017 8.504748 4.204301 9.802864 3.187598 2.253222 3.860822 3.155317 4.656670 4.488241 2.503633 3.061478 5.590202 5.530286 0.000000 10.089331 9.037875 11.253296 3.518877 2.786809 4.695051 2.157029 5.766700 1.098159 7.042684 2.158522 8.205556 2.791099 8.923565 4.215316 10.042312 4.153043 3.113383 3.736748 2.548697 5.326961 4.548066 3.062120 2.515098 6.140688 5.557204 1.755799 0.000000 4.650305 5.211682 6.461552 4.207003 4.734124 2.746608 6.263560 2.150461 7.059505 1.096568 8.554989 2.155070 9.511055 3.490070 10.966607 5.258415 4.726513 4.840940 4.504466 4.599967 3.013253 2.534044 6.632586 6.752333 3.063330 2.507781 6.911318 6.939604 0.000000 4.145095 5.089251 6.300681 4.219376 5.173942 2.798847 6.591465 2.163822 7.378779 1.098028 8.827763 2.163658 9.777398 2.751281 11.204425 4.998400 4.385936 4.820270 4.991525 5.360131 2.537916 3.151487 6.704180 7.258581 2.510845 3.059108 7.030389 7.480582 1.754867 0.000000 10.939491 9.578769 11.901385 4.760962 4.238544 6.286516 2.782271 7.114757 2.158597 8.602984 1.098036 9.595177 2.157172 9.871746 2.776207 10.739040 4.662783 4.492986 4.883903 4.746178 6.770965 6.629053 2.577096 3.054321 7.012115 6.973028 2.506888 3.063555 8.852748 8.940560 0.000000 11.255069 9.775183 12.072120 5.170537 4.205317 6.577852 2.782510 7.362257 2.159444 8.804937 1.097993 9.754628 2.157265 10.247055 2.774344 10.972287 5.377280 4.984139 4.798057 4.373793 7.254679 6.676227 3.132281 2.517850 7.469306 7.005764 3.058915 2.507947 8.883942 9.307795 1.756558 0.000000 2.752967 4.118354 4.582961 6.044870 6.504249 4.706006 7.965816 3.499055 9.004053 2.165498 10.424549 1.095570 11.530931 2.146496 12.921422 3.584505 6.248117 6.850285 5.961196 6.566635 4.870296 4.811990 8.137447 8.348136 3.869846 3.703960 8.904221 9.017560 2.399026 2.557485 10.578972 10.685811 0.000000 2.718093 2.897787 4.037602 5.230472 5.359370 4.178719 6.736937 2.751099 7.937097 2.159676 9.271581 1.096900 10.498205 2.166498 11.813681 2.925396 5.408551 6.188502 4.622843 5.491975 4.694353 4.365264 6.897942 6.972094 3.090664 2.489716 8.004769 7.996929 2.545344 3.064092 9.406529 9.412257 1.755242 0.000000 12.546978 11.423963 13.687138 5.798102 5.249041 7.064136 4.213831 8.228967 2.784663 9.515922 2.156295 10.722398 1.096940 11.363164 2.160316 12.481228 6.222564 5.160133 6.165699 5.111776 7.515774 6.950751 4.750870 4.385370 8.499925 8.084621 3.092521 2.563914 9.421890 9.853054 3.060440 2.507344 11.541652 10.544513 0.000000 12.266826 11.257883 13.538397 5.438873 5.277808 6.796733 4.215089 8.010916 2.786063 9.332190 2.156520 10.580059 1.096909 11.028295 2.160327 12.278469 5.619235 4.690853 6.234452 5.436053 7.053355 6.908591 4.405794 4.714524 8.103556 8.058527 2.551134 3.111737 9.395400 9.509964 2.505879 3.060635 11.445445 10.541633 1.755590 0.000000 2.076440 3.815779 4.385537 5.980687 6.767797 4.869767 8.042432 3.674056 9.102372 2.828317 10.417191 2.144323 11.547696 1.093562 12.861353 3.215210 5.767468 6.778019 6.259349 7.186080 4.725812 5.453215 7.898036 8.590279 3.356361 4.257204 8.832704 9.387482 3.733673 2.570921 10.331757 10.821323 2.431966 3.051833 11.773113 11.327384 0.000000 2.131180 2.553070 3.966037 5.010828 5.580917 4.226572 6.724957 2.854779 7.931796 2.752671 9.146979 2.172703 10.391389 1.097541 11.624246 2.595408 4.670589 5.954433 4.931131 6.148010 4.376123 4.965822 6.492523 7.187418 2.232091 3.206643 7.783935 8.312288 3.798377 2.952136 8.998625 9.471796 3.058064 2.583544 10.684620 10.269731 1.744966 0.000000 13.517113 12.160849 14.484175 7.135551 6.688383 8.629922 5.267273 9.604580 4.247061 11.055042 2.818303 12.125445 2.177823 12.421205 1.095195 13.328451 7.087381 6.640080 7.411589 7.010107 9.003680 8.869392 5.170761 5.396440 9.533020 9.500467 4.427679 4.773748 11.235241 11.327773 2.593790 3.133544 13.083642 11.959265 3.077190 2.522920 12.829334 11.546933 0.000000 14.455864 13.218194 15.529892 7.760699 7.317874 9.151825 6.042401 10.284252 4.739291 11.648253 3.506938 12.827697 2.184128 13.291582 1.094273 14.339792 7.926898 7.107836 8.164791 7.395709 9.500167 9.201304 6.222335 6.169756 10.376014 10.189734 4.886132 4.899097 11.675753 11.911415 3.782264 3.780593 13.711518 12.675381 2.505580 2.506012 13.670710 12.502726 1.768396 0.000000 13.773112 12.315228 14.623676 7.414600 6.665178 8.843261 5.265795 9.788092 4.245853 11.211340 2.817704 12.250321 2.177858 12.721057 1.095201 13.516202 7.577549 6.981613 7.352991 6.759723 9.372629 8.902325 5.469207 5.108814 9.874055 9.522370 4.762266 4.433595 11.257315 11.619013 3.135650 2.591137 13.168128 11.961411 2.523298 3.077224 13.226832 11.919491 1.767567 1.768305 0.000000 3.226285 1.011429 2.445565 6.830240 6.575794 6.440873 7.437006 4.997381 8.925866 5.199910 9.891986 4.148168 11.348722 3.762736 12.380703 2.041830 6.590356 7.923544 5.533791 7.054446 7.071409 6.939332 7.249989 7.379308 4.660336 4.457238 9.200648 9.258769 5.854839 5.942172 9.758986 9.828932 4.821968 3.456483 11.614758 11.556878 4.794483 3.539354 12.317456 13.390654 12.371530 0.000000 2.638331 1.009645 3.210317 5.332056 5.308196 4.832898 6.332241 3.367117 7.745400 3.642507 8.845501 2.820605 10.233994 2.503451 11.372757 2.047378 5.107794 6.411229 4.361412 5.819072 5.405760 5.400989 6.172229 6.476645 2.998736 2.985348 7.888821 8.077257 4.407211 4.354335 8.743860 8.928362 3.721649 2.308691 10.488881 10.333943 3.553998 2.091743 11.335600 12.335054 11.477442 1.682847 0.000000 3.153215 2.463307 1.013029 8.776438 8.720351 8.203499 9.630913 6.688671 11.100161 6.501434 12.084516 5.144746 13.530917 4.379932 14.566207 2.039761 8.463461 9.848913 7.719092 9.202025 8.649040 8.725781 9.377815 9.634893 6.280642 6.363345 11.288006 11.455531 7.193365 7.034056 11.893234 12.067605 5.476077 4.722391 13.826146 13.675570 5.152099 4.485736 14.450363 15.573159 14.593300 2.287183 3.459232 0.000000 2.461864 3.192444 1.011611 9.108411 9.273142 8.289963 10.353838 6.771682 11.745601 6.224824 12.860939 4.754845 14.240236 3.916184 15.378846 2.016805 8.845430 10.130859 8.358539 9.691607 8.575071 8.769717 10.150907 10.487557 6.432548 6.644417 11.815517 12.049485 6.886574 6.586913 12.712702 12.945062 4.798935 4.607250 14.493497 14.288087 4.434435 4.370379 15.296579 16.340350 15.489374 3.436161 4.025999 1.680831 0.000000 C13H29N3 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4674,-.0634,.5237;4.1378,-1.9762,-.0109;6.4514,-2.0284,-.2221;-1.373,1.083,.4365;-1.7634,.0774,-.6544;-.1546,1.9499,.0869;-2.9956,-.7742,-.3157;1.1627,1.1773,-.0446;-4.3107,.0091,-.2326;2.3628,2.0907,-.3242;-5.5276,-.8838,.0263;3.6845,1.3401,-.5354;-6.8465,-.1098,.1103;4.2536,.7213,.7506;-8.0546,-1.0132,.3673;5.3284,-1.2806,.1197;-1.174,.5388,1.3696;-2.2218,1.7436,.6416;-.9193,-.593,-.8473;-1.9461,.6194,-1.5922;-.033,2.7178,.861;-.3525,2.4879,-.8498;-2.824,-1.2941,.6363;-3.1041,-1.5571,-1.0765;1.3302,.6059,.876;1.0879,.4422,-.8542;-4.2489,.7631,.5601;-4.4591,.5597,-1.1711;2.1466,2.686,-1.2194;2.4775,2.8074,.4997;-5.3764,-1.4397,.9611;-5.6019,-1.6363,-.7698;4.4361,2.0235,-.946;3.537,.5551,-1.2872;-6.9967,.4466,-.823;-6.7733,.6401,.9075;4.5063,1.5355,1.4355;3.478,.1365,1.2616;-7.9438,-1.5582,1.3108;-8.9833,-.4371,.4222;-8.1682,-1.7537,-.4316;4.1592,-2.7798,-.6247;3.3003,-1.4232,-.1208;6.365,-3.0267,-.0729;7.3094,-1.6565,.1636; 1.1262401 0.1046123 0.0976723 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= 526 RedAO= T EigKep= 3.40D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.380831710245 -677.380831710 1 6.740449727366e+02 -3.692295861954e+03 1.280466973254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 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. PT629.300S Mon Oct 7 21:51:40 2024 -14.32078 -14.31479 -14.27069 -10.26676 -10.17890 -10.15431 -10.15397 -10.15357 -10.15184 -10.15183 -10.15147 -10.15098 -10.15076 -10.15041 -10.15025 -10.14838 -0.97573 -0.86937 -0.86227 -0.80689 -0.79382 -0.77345 -0.74621 -0.71244 -0.68163 -0.64592 -0.62040 -0.58890 -0.57948 -0.57021 -0.56571 -0.55105 -0.52888 -0.52117 -0.46939 -0.46163 -0.46099 -0.45175 -0.44556 -0.43620 -0.43111 -0.42219 -0.41065 -0.40228 -0.39897 -0.38667 -0.38004 -0.37394 -0.36332 -0.35855 -0.34815 -0.34316 -0.33131 -0.32667 -0.32001 -0.31813 -0.31356 -0.31129 -0.30796 -0.29892 -0.29302 -0.27619 -0.25483 -0.22647 0.00402 0.01493 0.01847 0.01897 0.02249 0.02703 0.03156 0.03523 0.03749 0.04299 0.04996 0.05280 0.05458 0.05626 0.06364 0.06692 0.07062 0.07352 0.07568 0.07730 0.08212 0.08768 0.09067 0.09558 0.09827 0.09969 0.10173 0.11045 0.11616 0.11928 0.12013 0.12324 0.12957 0.13077 0.13662 0.14154 0.14376 0.14710 0.14967 0.15770 0.15935 0.16142 0.16621 0.16916 0.17030 0.17451 0.17769 0.18257 0.18418 0.18656 0.19024 0.19357 0.19743 0.19824 0.20061 0.20733 0.20761 0.20983 0.21158 0.21489 0.21794 0.22171 0.22647 0.22769 0.22852 0.23058 0.23294 0.24073 0.24362 0.24566 0.24724 0.24872 0.25155 0.25194 0.25780 0.25848 0.26641 0.26693 0.27139 0.27439 0.27930 0.28198 0.28358 0.28556 0.28810 0.29200 0.29416 0.29572 0.29899 0.30286 0.30754 0.30893 0.31417 0.31797 0.32239 0.32859 0.33087 0.33665 0.33994 0.34742 0.34909 0.36228 0.36910 0.37110 0.38014 0.38673 0.39626 0.40761 0.41770 0.41864 0.43370 0.44066 0.45144 0.45566 0.46358 0.47498 0.48553 0.48845 0.49455 0.50229 0.50540 0.51741 0.52911 0.53411 0.54503 0.55695 0.56006 0.56895 0.57732 0.58431 0.58543 0.60328 0.60358 0.61031 0.61922 0.62836 0.63130 0.63556 0.64460 0.64902 0.65381 0.66013 0.66591 0.67157 0.67843 0.68040 0.68834 0.69365 0.69416 0.69718 0.69875 0.70081 0.70256 0.70927 0.71391 0.71585 0.72184 0.72864 0.74133 0.74358 0.74647 0.74948 0.75558 0.75927 0.76473 0.77002 0.77198 0.77655 0.78392 0.78673 0.79099 0.79466 0.80172 0.80598 0.81380 0.81724 0.83075 0.84069 0.85042 0.86265 0.87293 0.87790 0.88997 0.89701 0.90585 0.93145 0.94865 0.96195 0.96964 0.97762 0.98123 0.99282 1.01611 1.02386 1.02691 1.04028 1.04420 1.04833 1.05901 1.10975 1.12094 1.14246 1.16031 1.17253 1.18127 1.19067 1.19615 1.19862 1.22004 1.23997 1.24209 1.25893 1.26206 1.27483 1.27886 1.28974 1.31253 1.32153 1.32899 1.34772 1.35995 1.37716 1.42717 1.44194 1.46805 1.47102 1.47943 1.49132 1.50574 1.51680 1.54016 1.54427 1.54902 1.55493 1.56750 1.57041 1.57854 1.58068 1.58313 1.58712 1.59933 1.60200 1.60697 1.61483 1.61752 1.61891 1.62529 1.63191 1.63644 1.63965 1.64902 1.65282 1.65852 1.66938 1.66959 1.68403 1.69135 1.70126 1.70443 1.70962 1.71048 1.73064 1.73688 1.73987 1.74137 1.74444 1.74748 1.75152 1.75453 1.75992 1.77567 1.78435 1.79189 1.79614 1.80024 1.81729 1.82728 1.83757 1.85171 1.85383 1.85881 1.87092 1.87420 1.88807 1.90936 1.92126 1.93338 1.94719 1.96482 1.97513 1.98430 2.00228 2.02933 2.04222 2.04854 2.06188 2.06795 2.08160 2.08924 2.10460 2.11080 2.12024 2.12549 2.15079 2.15772 2.17792 2.18799 2.19563 2.20622 2.21630 2.23450 2.24317 2.25083 2.26149 2.27646 2.30128 2.30264 2.31806 2.32360 2.33223 2.33756 2.36330 2.37069 2.37220 2.37878 2.40354 2.40710 2.41791 2.42290 2.44980 2.45927 2.46094 2.47794 2.50307 2.51658 2.52065 2.52707 2.52906 2.53554 2.54255 2.55131 2.56301 2.56564 2.56944 2.57716 2.58909 2.59055 2.59741 2.60996 2.62131 2.62594 2.63480 2.64301 2.64662 2.65638 2.66742 2.67327 2.68132 2.68474 2.69513 2.70230 2.70671 2.71687 2.72692 2.72829 2.73532 2.74825 2.76144 2.76796 2.77186 2.77545 2.78004 2.78373 2.79459 2.80000 2.81208 2.81872 2.82043 2.82425 2.83817 2.84028 2.85910 2.87118 2.87802 2.90523 2.91485 2.93108 2.93690 2.93901 2.95338 2.95723 2.97000 2.99047 3.00031 3.01468 3.02954 3.04288 3.06671 3.08059 3.10341 3.11445 3.16968 3.22404 3.28681 3.34704 3.39654 3.40371 3.43645 3.46413 3.46949 3.48233 3.55527 3.66459 3.78270 3.79156 3.79463 3.81659 3.81997 3.83767 3.84230 3.85172 3.85894 3.86713 3.87939 3.88595 3.88743 3.97283 3.99309 4.01568 4.03954 4.06297 4.08520 4.11858 4.17817 4.22099 4.27171 4.31056 4.34782 4.38043 4.40024 4.43276 4.69135 4.76553 4.79249 5.10185 5.12972 23.84014 23.88197 23.89048 23.89296 23.89772 23.91487 23.92003 23.92144 23.93682 23.94257 23.95352 23.96680 23.98180 35.53845 35.67024 35.70829 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 N N N 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 H H H -0.365589 -0.489142 -0.449370 -0.226001 -0.264229 -0.557863 -0.409961 0.102014 -0.002327 -0.462562 -0.363228 -0.170151 -0.197659 -0.451856 -0.645394 0.166584 0.142434 0.143015 0.142956 0.141898 0.148107 0.153091 0.148637 0.144863 0.144239 0.145425 0.142142 0.141116 0.148613 0.148850 0.145472 0.145395 0.144220 0.150699 0.142825 0.142516 0.150819 0.143253 0.141892 0.145409 0.141935 0.292265 0.302838 0.280397 0.281413 -0.00000 -2.3173 -3.3646 -1.0628 4.2213 -127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473 -17.0637 14.6846 2.3790 -20.6604 -2.4779 2.0473 -53.8115 -47.1926 -1.3217 75.7569 -116.9565 -6.1110 -13.4710 0.6620 -6.3796 -0.0080 -14222.7378 -1149.8572 -316.6931 -943.0387 95.7120 -274.0442 30.3501 -1.4172 -0.3360 -2126.8941 -2415.8161 -261.4032 -26.7815 -8.7857 9.8952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF1006 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3808317 RMSD=3.095e-09 Dipole=1.6233936,0.264302,-0.2301444 Quadrupole=-14.4579821,12.5790527,1.8789294,13.6092126,2.9604394,1.979341 PG=C01 [X(C13H29N3)] 0 -3.5042023336 3.803933504 1.4350693004 0 -1.1556167902 4.156614358 1.1667608809 0 -2.6196246998 5.9487451578 1.3786263588 0 0.1330562162 -1.8952499889 -0.1146287609 0 1.2258551727 -1.246980829 -0.974546892 0 -1.2912893773 -1.4302758808 -0.4508664933 0 2.648706983 -1.7283212695 -0.6548484154 0 -1.5665117872 0.0488626361 -0.157762541 0 2.9180595181 -3.1982793337 -0.996403069 0 -3.0191048001 0.4514600559 -0.4419132893 0 4.3677622862 -3.6196798658 -0.7399758646 0 -3.3077613578 1.9435737876 -0.2295225892 0 4.6465360196 -5.0870153868 -1.0789135979 0 -3.3132476944 2.3655469861 1.2478869093 0 6.0985460598 -5.4950539754 -0.8202695777 0 -2.4692479416 4.5660800763 1.3258425543 0 0.3410256067 -1.6877311807 0.9437615815 0 0.1792268315 -2.9833276715 -0.2288259374 0 1.1892680601 -0.1600321229 -0.847083122 0 1.0092106377 -1.4398405858 -2.0340272426 0 -2.0054118582 -2.0376755855 0.1189812734 0 -1.4950117285 -1.6321251802 -1.5109251914 0 2.8548976123 -1.5613652249 0.4107630024 0 3.3644791589 -1.105958405 -1.2060902831 0 -1.3165832883 0.2534824215 0.8899152968 0 -0.9050415739 0.6808112357 -0.7614631329 0 2.2521519374 -3.846508273 -0.4156725097 0 2.6724748394 -3.3709178336 -2.0527345953 0 -3.2568815128 0.1889236345 -1.4796981192 0 -3.6939646372 -0.1442141579 0.1868959851 0 4.6157197322 -3.4406431857 0.3146077505 0 5.0410067163 -2.9806158163 -1.3264292101 0 -4.2833138088 2.1961265488 -0.6593926823 0 -2.5653954205 2.5359741288 -0.7782882678 0 4.3974550494 -5.2661234246 -2.1320787728 0 3.9759538991 -5.725636308 -0.4909568965 0 -4.1415632523 1.8520162243 1.7439290947 0 -2.4033695865 2.0055956945 1.7450324574 0 6.3641746056 -5.3547960922 0.2329265377 0 6.2717793599 -6.5461019719 -1.0707138108 0 6.7887398145 -4.8913296564 -1.4191138853 0 -0.52055489 4.8440924429 0.7832789006 0 -1.0125033626 3.2347590929 0.7806475079 0 -1.8248816149 6.4538683833 1.7520723398 0 -3.4910155541 6.2380708672 1.8032739834 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5042,3.8039,1.4351;-1.1556,4.1566,1.1668;-2.6196,5.9487,1.3786;.1331,-1.8953,-.1146;1.2259,-1.247,-.9745;-1.2913,-1.4303,-.4509;2.6487,-1.7283,-.6548;-1.5665,.0489,-.1578;2.9181,-3.1983,-.9964;-3.0191,.4515,-.4419;4.3678,-3.6197,-.74;-3.3078,1.9436,-.2295;4.6465,-5.087,-1.0789;-3.3132,2.3655,1.2479;6.0985,-5.4951,-.8203;-2.4692,4.5661,1.3258;.341,-1.6877,.9438;.1792,-2.9833,-.2288;1.1893,-.16,-.8471;1.0092,-1.4398,-2.034;-2.0054,-2.0377,.119;-1.495,-1.6321,-1.5109;2.8549,-1.5614,.4108;3.3645,-1.106,-1.2061;-1.3166,.2535,.8899;-.905,.6808,-.7615;2.2522,-3.8465,-.4157;2.6725,-3.3709,-2.0527;-3.2569,.1889,-1.4797;-3.694,-.1442,.1869;4.6157,-3.4406,.3146;5.041,-2.9806,-1.3264;-4.2833,2.1961,-.6594;-2.5654,2.536,-.7783;4.3975,-5.2661,-2.1321;3.976,-5.7256,-.491;-4.1416,1.852,1.7439;-2.4034,2.0056,1.745;6.3642,-5.3548,.2329;6.2718,-6.5461,-1.0707;6.7887,-4.8913,-1.4191;-.5206,4.8441,.7833;-1.0125,3.2348,.7806;-1.8249,6.4539,1.7521;-3.491,6.2381,1.8033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF1006 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 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 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 4.5500000 4.5500000 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 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 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 542 A 526 A 526 808 542 64 64 1060.4367998649 45 45 45 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 -0.0385997311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.390027 0.000000 2.320750 2.323777 0.000000 6.936275 6.318837 8.446024 0.000000 7.327444 6.281357 8.491385 1.534250 0.000000 5.987544 5.817944 7.717608 1.535584 2.577568 0.000000 8.534160 7.240415 9.530356 2.578411 1.535709 3.956515 0.000000 4.515785 4.335530 6.186934 2.582628 3.184911 1.532811 4.601472 0.000000 9.807573 8.681508 10.953299 3.198696 2.582944 4.598050 1.532967 5.599878 0.000000 3.872656 4.448437 5.804661 3.943385 4.603052 2.554673 6.076255 1.533901 6.991279 0.000000 11.036697 9.726979 12.036063 4.614916 3.944148 6.074697 2.557271 7.000913 1.531330 8.439717 0.000000 2.504075 3.388050 4.370477 5.156452 5.593602 3.936752 7.010223 2.574302 8.110956 1.534547 9.493367 0.000000 12.320861 11.142384 13.439665 5.611480 5.143716 7.001711 3.930900 8.113429 2.561594 9.478530 1.531557 10.649953 0.000000 1.463030 2.805330 3.652056 5.646933 6.212328 4.624105 7.478306 3.223967 8.649982 2.570150 9.938433 1.536499 11.149567 0.000000 13.556198 12.236252 14.553425 7.003113 6.466301 8.442070 5.110482 9.482987 3.927046 10.892003 2.553250 12.006697 1.530270 12.435762 0.000000 1.289934 1.385134 1.391820 7.113068 7.262042 6.364006 8.350814 4.839553 9.731453 4.511918 10.863654 3.162247 12.231087 2.358126 13.388029 0.000000 6.722019 6.037056 8.201849 1.098410 2.158030 2.162342 2.807596 2.804962 3.561895 4.217429 4.773050 5.279831 5.846689 5.465827 7.124363 6.866861 0.000000 7.899564 7.396502 9.497336 1.095028 2.160192 2.150277 2.802654 3.499547 2.852470 4.698138 4.267323 6.036012 5.010489 6.556563 6.457315 8.150152 1.754910 0.000000 6.553618 5.309189 7.535158 2.159411 1.095008 2.814902 2.150918 2.848354 3.498852 4.271825 4.699304 5.002980 6.023422 5.571364 7.250116 6.359440 2.502100 3.061605 0.000000 7.739683 6.800870 8.910996 2.158503 1.098466 2.792631 2.161783 3.517236 2.795080 4.726433 4.207866 5.774078 5.238727 6.628392 6.619615 7.710997 3.061886 2.515945 1.754755 0.000000 6.172751 6.339497 8.108445 2.155900 3.501727 1.097102 4.728143 2.150084 5.179928 2.745537 6.622529 4.203322 7.414974 4.730035 8.860575 6.729134 2.511671 2.405800 3.829465 3.752439 0.000000 6.501266 6.387073 8.190474 2.160899 2.799849 1.098167 4.232319 2.159139 4.710920 2.794096 6.238338 4.208762 7.059852 5.186368 8.547593 6.885792 3.065879 2.504516 3.132587 2.565490 1.755441 0.000000 8.382946 7.025030 9.343924 2.792120 2.161412 4.236798 1.098142 4.739717 2.159536 6.267569 2.801717 7.118492 4.226028 7.359853 5.245055 8.168812 2.572860 3.096815 2.514007 3.065669 4.892302 4.756007 0.000000 8.846556 7.331873 9.605160 3.500909 2.155739 4.727761 1.097056 5.171777 2.149667 6.615109 2.746386 7.400819 4.184335 7.916147 5.185377 8.521448 3.755209 3.824316 2.399001 2.518779 5.608889 4.897390 1.755358 0.000000 4.205779 3.916247 5.862830 2.779859 3.491648 2.152528 4.694397 1.096340 5.779711 2.170609 7.068926 2.841538 8.243543 2.928418 9.537009 4.485216 2.553209 3.737107 3.076922 4.101963 2.513609 3.058004 4.574332 5.306003 0.000000 4.618905 3.982718 5.938931 2.851690 2.881407 2.168489 4.294696 1.096064 5.451481 2.150344 6.804201 2.765970 8.011780 3.560236 9.337827 4.679626 3.173400 3.858141 2.258424 3.127450 3.062053 2.501886 4.531955 4.649629 1.754716 0.000000 9.751416 8.841208 11.086059 2.896308 2.850117 4.288985 2.168220 5.461009 1.095847 6.801424 2.152308 8.029467 2.777017 8.504748 4.204301 9.802864 3.187598 2.253222 3.860822 3.155317 4.656670 4.488241 2.503633 3.061478 5.590202 5.530286 0.000000 10.089331 9.037875 11.253296 3.518877 2.786809 4.695051 2.157029 5.766700 1.098159 7.042684 2.158522 8.205556 2.791099 8.923565 4.215316 10.042312 4.153043 3.113383 3.736748 2.548697 5.326961 4.548066 3.062120 2.515098 6.140688 5.557204 1.755799 0.000000 4.650305 5.211682 6.461552 4.207003 4.734124 2.746608 6.263560 2.150461 7.059505 1.096568 8.554989 2.155070 9.511055 3.490070 10.966607 5.258415 4.726513 4.840940 4.504466 4.599967 3.013253 2.534044 6.632586 6.752333 3.063330 2.507781 6.911318 6.939604 0.000000 4.145095 5.089251 6.300681 4.219376 5.173942 2.798847 6.591465 2.163822 7.378779 1.098028 8.827763 2.163658 9.777398 2.751281 11.204425 4.998400 4.385936 4.820270 4.991525 5.360131 2.537916 3.151487 6.704180 7.258581 2.510845 3.059108 7.030389 7.480582 1.754867 0.000000 10.939491 9.578769 11.901385 4.760962 4.238544 6.286516 2.782271 7.114757 2.158597 8.602984 1.098036 9.595177 2.157172 9.871746 2.776207 10.739040 4.662783 4.492986 4.883903 4.746178 6.770965 6.629053 2.577096 3.054321 7.012115 6.973028 2.506888 3.063555 8.852748 8.940560 0.000000 11.255069 9.775183 12.072120 5.170537 4.205317 6.577852 2.782510 7.362257 2.159444 8.804937 1.097993 9.754628 2.157265 10.247055 2.774344 10.972287 5.377280 4.984139 4.798057 4.373793 7.254679 6.676227 3.132281 2.517850 7.469306 7.005764 3.058915 2.507947 8.883942 9.307795 1.756558 0.000000 2.752967 4.118354 4.582961 6.044870 6.504249 4.706006 7.965816 3.499055 9.004053 2.165498 10.424549 1.095570 11.530931 2.146496 12.921422 3.584505 6.248117 6.850285 5.961196 6.566635 4.870296 4.811990 8.137447 8.348136 3.869846 3.703960 8.904221 9.017560 2.399026 2.557485 10.578972 10.685811 0.000000 2.718093 2.897787 4.037602 5.230472 5.359370 4.178719 6.736937 2.751099 7.937097 2.159676 9.271581 1.096900 10.498205 2.166498 11.813681 2.925396 5.408551 6.188502 4.622843 5.491975 4.694353 4.365264 6.897942 6.972094 3.090664 2.489716 8.004769 7.996929 2.545344 3.064092 9.406529 9.412257 1.755242 0.000000 12.546978 11.423963 13.687138 5.798102 5.249041 7.064136 4.213831 8.228967 2.784663 9.515922 2.156295 10.722398 1.096940 11.363164 2.160316 12.481228 6.222564 5.160133 6.165699 5.111776 7.515774 6.950751 4.750870 4.385370 8.499925 8.084621 3.092521 2.563914 9.421890 9.853054 3.060440 2.507344 11.541652 10.544513 0.000000 12.266826 11.257883 13.538397 5.438873 5.277808 6.796733 4.215089 8.010916 2.786063 9.332190 2.156520 10.580059 1.096909 11.028295 2.160327 12.278469 5.619235 4.690853 6.234452 5.436053 7.053355 6.908591 4.405794 4.714524 8.103556 8.058527 2.551134 3.111737 9.395400 9.509964 2.505879 3.060635 11.445445 10.541633 1.755590 0.000000 2.076440 3.815779 4.385537 5.980687 6.767797 4.869767 8.042432 3.674056 9.102372 2.828317 10.417191 2.144323 11.547696 1.093562 12.861353 3.215210 5.767468 6.778019 6.259349 7.186080 4.725812 5.453215 7.898036 8.590279 3.356361 4.257204 8.832704 9.387482 3.733673 2.570921 10.331757 10.821323 2.431966 3.051833 11.773113 11.327384 0.000000 2.131180 2.553070 3.966037 5.010828 5.580917 4.226572 6.724957 2.854779 7.931796 2.752671 9.146979 2.172703 10.391389 1.097541 11.624246 2.595408 4.670589 5.954433 4.931131 6.148010 4.376123 4.965822 6.492523 7.187418 2.232091 3.206643 7.783935 8.312288 3.798377 2.952136 8.998625 9.471796 3.058064 2.583544 10.684620 10.269731 1.744966 0.000000 13.517113 12.160849 14.484175 7.135551 6.688383 8.629922 5.267273 9.604580 4.247061 11.055042 2.818303 12.125445 2.177823 12.421205 1.095195 13.328451 7.087381 6.640080 7.411589 7.010107 9.003680 8.869392 5.170761 5.396440 9.533020 9.500467 4.427679 4.773748 11.235241 11.327773 2.593790 3.133544 13.083642 11.959265 3.077190 2.522920 12.829334 11.546933 0.000000 14.455864 13.218194 15.529892 7.760699 7.317874 9.151825 6.042401 10.284252 4.739291 11.648253 3.506938 12.827697 2.184128 13.291582 1.094273 14.339792 7.926898 7.107836 8.164791 7.395709 9.500167 9.201304 6.222335 6.169756 10.376014 10.189734 4.886132 4.899097 11.675753 11.911415 3.782264 3.780593 13.711518 12.675381 2.505580 2.506012 13.670710 12.502726 1.768396 0.000000 13.773112 12.315228 14.623676 7.414600 6.665178 8.843261 5.265795 9.788092 4.245853 11.211340 2.817704 12.250321 2.177858 12.721057 1.095201 13.516202 7.577549 6.981613 7.352991 6.759723 9.372629 8.902325 5.469207 5.108814 9.874055 9.522370 4.762266 4.433595 11.257315 11.619013 3.135650 2.591137 13.168128 11.961411 2.523298 3.077224 13.226832 11.919491 1.767567 1.768305 0.000000 3.226285 1.011429 2.445565 6.830240 6.575794 6.440873 7.437006 4.997381 8.925866 5.199910 9.891986 4.148168 11.348722 3.762736 12.380703 2.041830 6.590356 7.923544 5.533791 7.054446 7.071409 6.939332 7.249989 7.379308 4.660336 4.457238 9.200648 9.258769 5.854839 5.942172 9.758986 9.828932 4.821968 3.456483 11.614758 11.556878 4.794483 3.539354 12.317456 13.390654 12.371530 0.000000 2.638331 1.009645 3.210317 5.332056 5.308196 4.832898 6.332241 3.367117 7.745400 3.642507 8.845501 2.820605 10.233994 2.503451 11.372757 2.047378 5.107794 6.411229 4.361412 5.819072 5.405760 5.400989 6.172229 6.476645 2.998736 2.985348 7.888821 8.077257 4.407211 4.354335 8.743860 8.928362 3.721649 2.308691 10.488881 10.333943 3.553998 2.091743 11.335600 12.335054 11.477442 1.682847 0.000000 3.153215 2.463307 1.013029 8.776438 8.720351 8.203499 9.630913 6.688671 11.100161 6.501434 12.084516 5.144746 13.530917 4.379932 14.566207 2.039761 8.463461 9.848913 7.719092 9.202025 8.649040 8.725781 9.377815 9.634893 6.280642 6.363345 11.288006 11.455531 7.193365 7.034056 11.893234 12.067605 5.476077 4.722391 13.826146 13.675570 5.152099 4.485736 14.450363 15.573159 14.593300 2.287183 3.459232 0.000000 2.461864 3.192444 1.011611 9.108411 9.273142 8.289963 10.353838 6.771682 11.745601 6.224824 12.860939 4.754845 14.240236 3.916184 15.378846 2.016805 8.845430 10.130859 8.358539 9.691607 8.575071 8.769717 10.150907 10.487557 6.432548 6.644417 11.815517 12.049485 6.886574 6.586913 12.712702 12.945062 4.798935 4.607250 14.493497 14.288087 4.434435 4.370379 15.296579 16.340350 15.489374 3.436161 4.025999 1.680831 0.000000 C13H29N3 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4674,-.0634,.5237;4.1378,-1.9762,-.0109;6.4514,-2.0284,-.2221;-1.373,1.083,.4365;-1.7634,.0774,-.6544;-.1546,1.9499,.0869;-2.9956,-.7742,-.3157;1.1627,1.1773,-.0446;-4.3107,.0091,-.2326;2.3628,2.0907,-.3242;-5.5276,-.8838,.0263;3.6845,1.3401,-.5354;-6.8465,-.1098,.1103;4.2536,.7213,.7506;-8.0546,-1.0132,.3673;5.3284,-1.2806,.1197;-1.174,.5388,1.3696;-2.2218,1.7436,.6416;-.9193,-.593,-.8473;-1.9461,.6194,-1.5922;-.033,2.7178,.861;-.3525,2.4879,-.8498;-2.824,-1.2941,.6363;-3.1041,-1.5571,-1.0765;1.3302,.6059,.876;1.0879,.4422,-.8542;-4.2489,.7631,.5601;-4.4591,.5597,-1.1711;2.1466,2.686,-1.2194;2.4775,2.8074,.4997;-5.3764,-1.4397,.9611;-5.6019,-1.6363,-.7698;4.4361,2.0235,-.946;3.537,.5551,-1.2872;-6.9967,.4466,-.823;-6.7733,.6401,.9075;4.5063,1.5355,1.4355;3.478,.1365,1.2616;-7.9438,-1.5582,1.3108;-8.9833,-.4371,.4222;-8.1682,-1.7537,-.4316;4.1592,-2.7798,-.6247;3.3003,-1.4232,-.1208;6.365,-3.0267,-.0729;7.3094,-1.6565,.1636; 1.1262401 0.1046123 0.0976723 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= 526 RedAO= T EigKep= 3.40D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.380831710244 -677.380831710 1 6.740449727366e+02 -3.692295861954e+03 1.280466973254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 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 5.3959 229.78 0.0067 0.000 64 65 0.68743 64 66 -0.10510 -677.182537744 2 Singlet-A 5.9301 209.08 0.0460 0.000 64 65 -0.12636 64 66 -0.37312 64 68 0.50581 64 69 -0.11966 64 71 -0.21548 3 Singlet-A 6.0504 204.92 0.0194 0.000 64 67 0.50895 64 69 -0.38940 64 70 -0.13062 64 71 0.11178 64 72 0.14742 64 73 0.10303 4 Singlet-A 6.0762 204.05 0.0142 0.000 63 65 0.10543 64 66 0.34795 64 67 -0.20829 64 68 0.15737 64 69 -0.33202 64 70 0.30584 64 71 -0.18930 64 72 0.19375 5 Singlet-A 6.2406 198.67 0.0226 0.000 63 65 0.65750 64 69 0.10650 6 Singlet-A 6.3405 195.54 0.0049 0.000 64 66 0.42600 64 68 0.29038 64 70 -0.38612 64 72 -0.14532 64 73 0.18910 7 Singlet-A 6.4130 193.33 0.0204 0.000 63 66 0.14016 63 68 -0.28871 63 69 0.16423 63 71 0.28662 63 73 -0.11199 63 74 0.18148 64 67 -0.17446 64 68 0.13689 64 69 -0.14275 64 71 0.29965 64 74 0.17138 8 Singlet-A 6.4379 192.58 0.0122 0.000 63 68 -0.11391 63 71 0.10965 64 66 0.18578 64 67 0.38871 64 68 0.14922 64 69 0.27705 64 70 0.28721 64 72 -0.15370 64 73 -0.22379 9 Singlet-A 6.5265 189.97 0.0945 0.000 63 65 0.11531 63 68 0.18761 63 69 -0.15388 63 71 -0.16512 63 74 -0.12032 64 68 0.17979 64 70 0.19059 64 71 0.47460 64 72 -0.10207 64 74 0.10709 10 Singlet-A 6.6101 187.57 0.0342 0.000 62 65 0.45185 64 68 -0.16977 64 69 -0.24389 64 72 -0.32745 64 74 0.10543 64 75 0.16060 64 77 0.12518 PT15391.900S Mon Oct 7 22:55:42 2024 -14.32078 -14.31479 -14.27069 -10.26676 -10.17890 -10.15431 -10.15397 -10.15357 -10.15184 -10.15183 -10.15147 -10.15098 -10.15076 -10.15041 -10.15025 -10.14838 -0.97573 -0.86937 -0.86227 -0.80689 -0.79382 -0.77345 -0.74621 -0.71244 -0.68163 -0.64592 -0.62040 -0.58890 -0.57948 -0.57021 -0.56571 -0.55105 -0.52888 -0.52117 -0.46939 -0.46163 -0.46099 -0.45175 -0.44556 -0.43620 -0.43111 -0.42219 -0.41065 -0.40228 -0.39897 -0.38667 -0.38004 -0.37394 -0.36332 -0.35855 -0.34815 -0.34316 -0.33131 -0.32667 -0.32001 -0.31813 -0.31356 -0.31129 -0.30796 -0.29892 -0.29302 -0.27619 -0.25483 -0.22647 0.00402 0.01493 0.01847 0.01897 0.02249 0.02703 0.03156 0.03523 0.03749 0.04299 0.04996 0.05280 0.05458 0.05626 0.06364 0.06692 0.07062 0.07352 0.07568 0.07730 0.08212 0.08768 0.09067 0.09558 0.09827 0.09969 0.10173 0.11045 0.11616 0.11928 0.12013 0.12324 0.12957 0.13077 0.13662 0.14154 0.14376 0.14710 0.14967 0.15770 0.15935 0.16142 0.16621 0.16916 0.17030 0.17451 0.17769 0.18257 0.18418 0.18656 0.19024 0.19357 0.19743 0.19824 0.20061 0.20733 0.20761 0.20983 0.21158 0.21489 0.21794 0.22171 0.22647 0.22769 0.22852 0.23058 0.23294 0.24073 0.24362 0.24566 0.24724 0.24872 0.25155 0.25194 0.25780 0.25848 0.26641 0.26693 0.27139 0.27439 0.27930 0.28198 0.28358 0.28556 0.28810 0.29200 0.29416 0.29572 0.29899 0.30286 0.30754 0.30893 0.31417 0.31797 0.32239 0.32859 0.33087 0.33665 0.33994 0.34742 0.34909 0.36228 0.36910 0.37110 0.38014 0.38673 0.39626 0.40761 0.41770 0.41864 0.43370 0.44066 0.45144 0.45566 0.46358 0.47498 0.48553 0.48845 0.49455 0.50229 0.50540 0.51741 0.52911 0.53411 0.54503 0.55695 0.56006 0.56895 0.57732 0.58431 0.58543 0.60328 0.60358 0.61031 0.61922 0.62836 0.63130 0.63556 0.64460 0.64902 0.65381 0.66013 0.66591 0.67157 0.67843 0.68040 0.68834 0.69365 0.69416 0.69718 0.69875 0.70081 0.70256 0.70927 0.71391 0.71585 0.72184 0.72864 0.74133 0.74358 0.74647 0.74948 0.75558 0.75927 0.76473 0.77002 0.77198 0.77655 0.78392 0.78673 0.79099 0.79466 0.80172 0.80598 0.81380 0.81724 0.83075 0.84069 0.85042 0.86265 0.87293 0.87790 0.88997 0.89701 0.90585 0.93145 0.94865 0.96195 0.96964 0.97762 0.98123 0.99282 1.01611 1.02386 1.02691 1.04028 1.04420 1.04833 1.05901 1.10975 1.12094 1.14246 1.16031 1.17253 1.18127 1.19067 1.19615 1.19862 1.22004 1.23997 1.24209 1.25893 1.26206 1.27483 1.27886 1.28974 1.31253 1.32153 1.32899 1.34772 1.35995 1.37716 1.42717 1.44194 1.46805 1.47102 1.47943 1.49132 1.50574 1.51680 1.54016 1.54427 1.54902 1.55493 1.56750 1.57041 1.57854 1.58068 1.58313 1.58712 1.59933 1.60200 1.60697 1.61483 1.61752 1.61891 1.62529 1.63191 1.63644 1.63965 1.64902 1.65282 1.65852 1.66938 1.66959 1.68403 1.69135 1.70126 1.70443 1.70962 1.71048 1.73064 1.73688 1.73987 1.74137 1.74444 1.74748 1.75152 1.75453 1.75992 1.77567 1.78435 1.79189 1.79614 1.80024 1.81729 1.82728 1.83757 1.85171 1.85383 1.85881 1.87092 1.87420 1.88807 1.90936 1.92126 1.93338 1.94719 1.96482 1.97513 1.98430 2.00228 2.02933 2.04222 2.04854 2.06188 2.06795 2.08160 2.08924 2.10460 2.11080 2.12024 2.12549 2.15079 2.15772 2.17792 2.18799 2.19563 2.20622 2.21630 2.23450 2.24317 2.25083 2.26149 2.27646 2.30128 2.30264 2.31806 2.32360 2.33223 2.33756 2.36330 2.37069 2.37220 2.37878 2.40354 2.40710 2.41791 2.42290 2.44980 2.45927 2.46094 2.47794 2.50307 2.51658 2.52065 2.52707 2.52906 2.53554 2.54255 2.55131 2.56301 2.56564 2.56944 2.57716 2.58909 2.59055 2.59741 2.60996 2.62131 2.62594 2.63480 2.64301 2.64662 2.65638 2.66742 2.67327 2.68132 2.68474 2.69513 2.70230 2.70671 2.71687 2.72692 2.72829 2.73532 2.74825 2.76144 2.76796 2.77186 2.77545 2.78004 2.78373 2.79459 2.80000 2.81208 2.81872 2.82043 2.82425 2.83817 2.84028 2.85910 2.87118 2.87802 2.90523 2.91485 2.93108 2.93690 2.93901 2.95338 2.95723 2.97000 2.99047 3.00031 3.01468 3.02954 3.04288 3.06671 3.08059 3.10341 3.11445 3.16968 3.22404 3.28681 3.34704 3.39654 3.40371 3.43645 3.46413 3.46949 3.48233 3.55527 3.66459 3.78270 3.79156 3.79463 3.81659 3.81997 3.83767 3.84230 3.85172 3.85894 3.86713 3.87939 3.88595 3.88743 3.97283 3.99309 4.01568 4.03954 4.06297 4.08520 4.11858 4.17817 4.22099 4.27171 4.31056 4.34782 4.38043 4.40024 4.43276 4.69135 4.76553 4.79249 5.10185 5.12972 23.84014 23.88197 23.89048 23.89296 23.89772 23.91487 23.92003 23.92144 23.93682 23.94257 23.95352 23.96680 23.98180 35.53845 35.67024 35.70829 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 N N N 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 H H H -0.365589 -0.489142 -0.449370 -0.226001 -0.264229 -0.557863 -0.409961 0.102014 -0.002327 -0.462562 -0.363228 -0.170151 -0.197659 -0.451856 -0.645394 0.166584 0.142434 0.143015 0.142956 0.141898 0.148107 0.153091 0.148637 0.144863 0.144239 0.145425 0.142142 0.141116 0.148613 0.148850 0.145472 0.145395 0.144220 0.150699 0.142825 0.142516 0.150819 0.143253 0.141892 0.145409 0.141935 0.292265 0.302838 0.280397 0.281413 -0.00000 -2.3173 -3.3646 -1.0628 4.2213 -127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473 -17.0637 14.6846 2.3790 -20.6604 -2.4779 2.0473 -53.8115 -47.1926 -1.3217 75.7569 -116.9565 -6.1110 -13.4710 0.6620 -6.3796 -0.0080 -14222.7378 -1149.8572 -316.6931 -943.0387 95.7120 -274.0442 30.3501 -1.4172 -0.3360 -2126.8941 -2415.8161 -261.4032 -26.7815 -8.7857 9.8952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronicspectrum CONF1006 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3808317 RMSD=3.116e-09 PG=C01 [X(C13H29N3)] 0 -3.5042023336 3.803933504 1.4350693004 0 -1.1556167902 4.156614358 1.1667608809 0 -2.6196246998 5.9487451578 1.3786263588 0 0.1330562162 -1.8952499889 -0.1146287609 0 1.2258551727 -1.246980829 -0.974546892 0 -1.2912893773 -1.4302758808 -0.4508664933 0 2.648706983 -1.7283212695 -0.6548484154 0 -1.5665117872 0.0488626361 -0.157762541 0 2.9180595181 -3.1982793337 -0.996403069 0 -3.0191048001 0.4514600559 -0.4419132893 0 4.3677622862 -3.6196798658 -0.7399758646 0 -3.3077613578 1.9435737876 -0.2295225892 0 4.6465360196 -5.0870153868 -1.0789135979 0 -3.3132476944 2.3655469861 1.2478869093 0 6.0985460598 -5.4950539754 -0.8202695777 0 -2.4692479416 4.5660800763 1.3258425543 0 0.3410256067 -1.6877311807 0.9437615815 0 0.1792268315 -2.9833276715 -0.2288259374 0 1.1892680601 -0.1600321229 -0.847083122 0 1.0092106377 -1.4398405858 -2.0340272426 0 -2.0054118582 -2.0376755855 0.1189812734 0 -1.4950117285 -1.6321251802 -1.5109251914 0 2.8548976123 -1.5613652249 0.4107630024 0 3.3644791589 -1.105958405 -1.2060902831 0 -1.3165832883 0.2534824215 0.8899152968 0 -0.9050415739 0.6808112357 -0.7614631329 0 2.2521519374 -3.846508273 -0.4156725097 0 2.6724748394 -3.3709178336 -2.0527345953 0 -3.2568815128 0.1889236345 -1.4796981192 0 -3.6939646372 -0.1442141579 0.1868959851 0 4.6157197322 -3.4406431857 0.3146077505 0 5.0410067163 -2.9806158163 -1.3264292101 0 -4.2833138088 2.1961265488 -0.6593926823 0 -2.5653954205 2.5359741288 -0.7782882678 0 4.3974550494 -5.2661234246 -2.1320787728 0 3.9759538991 -5.725636308 -0.4909568965 0 -4.1415632523 1.8520162243 1.7439290947 0 -2.4033695865 2.0055956945 1.7450324574 0 6.3641746056 -5.3547960922 0.2329265377 0 6.2717793599 -6.5461019719 -1.0707138108 0 6.7887398145 -4.8913296564 -1.4191138853 0 -0.52055489 4.8440924429 0.7832789006 0 -1.0125033626 3.2347590929 0.7806475079 0 -1.8248816149 6.4538683833 1.7520723398 0 -3.4910155541 6.2380708672 1.8032739834 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5042,3.8039,1.4351;-1.1556,4.1566,1.1668;-2.6196,5.9487,1.3786;.1331,-1.8953,-.1146;1.2259,-1.247,-.9745;-1.2913,-1.4303,-.4509;2.6487,-1.7283,-.6548;-1.5665,.0489,-.1578;2.9181,-3.1983,-.9964;-3.0191,.4515,-.4419;4.3678,-3.6197,-.74;-3.3078,1.9436,-.2295;4.6465,-5.087,-1.0789;-3.3132,2.3655,1.2479;6.0985,-5.4951,-.8203;-2.4692,4.5661,1.3258;.341,-1.6877,.9438;.1792,-2.9833,-.2288;1.1893,-.16,-.8471;1.0092,-1.4398,-2.034;-2.0054,-2.0377,.119;-1.495,-1.6321,-1.5109;2.8549,-1.5614,.4108;3.3645,-1.106,-1.2061;-1.3166,.2535,.8899;-.905,.6808,-.7615;2.2522,-3.8465,-.4157;2.6725,-3.3709,-2.0527;-3.2569,.1889,-1.4797;-3.694,-.1442,.1869;4.6157,-3.4406,.3146;5.041,-2.9806,-1.3264;-4.2833,2.1961,-.6594;-2.5654,2.536,-.7783;4.3975,-5.2661,-2.1321;3.976,-5.7256,-.491;-4.1416,1.852,1.7439;-2.4034,2.0056,1.745;6.3642,-5.3548,.2329;6.2718,-6.5461,-1.0707;6.7887,-4.8913,-1.4191;-.5206,4.8441,.7833;-1.0125,3.2348,.7806;-1.8249,6.4539,1.7521;-3.491,6.2381,1.8033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF1006 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 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 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 4.5500000 4.5500000 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 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 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 981 A 885 A 885 1247 981 64 64 1060.4367998649 45 45 45 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 -0.0385997311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.390027 0.000000 2.320750 2.323777 0.000000 6.936275 6.318837 8.446024 0.000000 7.327444 6.281357 8.491385 1.534250 0.000000 5.987544 5.817944 7.717608 1.535584 2.577568 0.000000 8.534160 7.240415 9.530356 2.578411 1.535709 3.956515 0.000000 4.515785 4.335530 6.186934 2.582628 3.184911 1.532811 4.601472 0.000000 9.807573 8.681508 10.953299 3.198696 2.582944 4.598050 1.532967 5.599878 0.000000 3.872656 4.448437 5.804661 3.943385 4.603052 2.554673 6.076255 1.533901 6.991279 0.000000 11.036697 9.726979 12.036063 4.614916 3.944148 6.074697 2.557271 7.000913 1.531330 8.439717 0.000000 2.504075 3.388050 4.370477 5.156452 5.593602 3.936752 7.010223 2.574302 8.110956 1.534547 9.493367 0.000000 12.320861 11.142384 13.439665 5.611480 5.143716 7.001711 3.930900 8.113429 2.561594 9.478530 1.531557 10.649953 0.000000 1.463030 2.805330 3.652056 5.646933 6.212328 4.624105 7.478306 3.223967 8.649982 2.570150 9.938433 1.536499 11.149567 0.000000 13.556198 12.236252 14.553425 7.003113 6.466301 8.442070 5.110482 9.482987 3.927046 10.892003 2.553250 12.006697 1.530270 12.435762 0.000000 1.289934 1.385134 1.391820 7.113068 7.262042 6.364006 8.350814 4.839553 9.731453 4.511918 10.863654 3.162247 12.231087 2.358126 13.388029 0.000000 6.722019 6.037056 8.201849 1.098410 2.158030 2.162342 2.807596 2.804962 3.561895 4.217429 4.773050 5.279831 5.846689 5.465827 7.124363 6.866861 0.000000 7.899564 7.396502 9.497336 1.095028 2.160192 2.150277 2.802654 3.499547 2.852470 4.698138 4.267323 6.036012 5.010489 6.556563 6.457315 8.150152 1.754910 0.000000 6.553618 5.309189 7.535158 2.159411 1.095008 2.814902 2.150918 2.848354 3.498852 4.271825 4.699304 5.002980 6.023422 5.571364 7.250116 6.359440 2.502100 3.061605 0.000000 7.739683 6.800870 8.910996 2.158503 1.098466 2.792631 2.161783 3.517236 2.795080 4.726433 4.207866 5.774078 5.238727 6.628392 6.619615 7.710997 3.061886 2.515945 1.754755 0.000000 6.172751 6.339497 8.108445 2.155900 3.501727 1.097102 4.728143 2.150084 5.179928 2.745537 6.622529 4.203322 7.414974 4.730035 8.860575 6.729134 2.511671 2.405800 3.829465 3.752439 0.000000 6.501266 6.387073 8.190474 2.160899 2.799849 1.098167 4.232319 2.159139 4.710920 2.794096 6.238338 4.208762 7.059852 5.186368 8.547593 6.885792 3.065879 2.504516 3.132587 2.565490 1.755441 0.000000 8.382946 7.025030 9.343924 2.792120 2.161412 4.236798 1.098142 4.739717 2.159536 6.267569 2.801717 7.118492 4.226028 7.359853 5.245055 8.168812 2.572860 3.096815 2.514007 3.065669 4.892302 4.756007 0.000000 8.846556 7.331873 9.605160 3.500909 2.155739 4.727761 1.097056 5.171777 2.149667 6.615109 2.746386 7.400819 4.184335 7.916147 5.185377 8.521448 3.755209 3.824316 2.399001 2.518779 5.608889 4.897390 1.755358 0.000000 4.205779 3.916247 5.862830 2.779859 3.491648 2.152528 4.694397 1.096340 5.779711 2.170609 7.068926 2.841538 8.243543 2.928418 9.537009 4.485216 2.553209 3.737107 3.076922 4.101963 2.513609 3.058004 4.574332 5.306003 0.000000 4.618905 3.982718 5.938931 2.851690 2.881407 2.168489 4.294696 1.096064 5.451481 2.150344 6.804201 2.765970 8.011780 3.560236 9.337827 4.679626 3.173400 3.858141 2.258424 3.127450 3.062053 2.501886 4.531955 4.649629 1.754716 0.000000 9.751416 8.841208 11.086059 2.896308 2.850117 4.288985 2.168220 5.461009 1.095847 6.801424 2.152308 8.029467 2.777017 8.504748 4.204301 9.802864 3.187598 2.253222 3.860822 3.155317 4.656670 4.488241 2.503633 3.061478 5.590202 5.530286 0.000000 10.089331 9.037875 11.253296 3.518877 2.786809 4.695051 2.157029 5.766700 1.098159 7.042684 2.158522 8.205556 2.791099 8.923565 4.215316 10.042312 4.153043 3.113383 3.736748 2.548697 5.326961 4.548066 3.062120 2.515098 6.140688 5.557204 1.755799 0.000000 4.650305 5.211682 6.461552 4.207003 4.734124 2.746608 6.263560 2.150461 7.059505 1.096568 8.554989 2.155070 9.511055 3.490070 10.966607 5.258415 4.726513 4.840940 4.504466 4.599967 3.013253 2.534044 6.632586 6.752333 3.063330 2.507781 6.911318 6.939604 0.000000 4.145095 5.089251 6.300681 4.219376 5.173942 2.798847 6.591465 2.163822 7.378779 1.098028 8.827763 2.163658 9.777398 2.751281 11.204425 4.998400 4.385936 4.820270 4.991525 5.360131 2.537916 3.151487 6.704180 7.258581 2.510845 3.059108 7.030389 7.480582 1.754867 0.000000 10.939491 9.578769 11.901385 4.760962 4.238544 6.286516 2.782271 7.114757 2.158597 8.602984 1.098036 9.595177 2.157172 9.871746 2.776207 10.739040 4.662783 4.492986 4.883903 4.746178 6.770965 6.629053 2.577096 3.054321 7.012115 6.973028 2.506888 3.063555 8.852748 8.940560 0.000000 11.255069 9.775183 12.072120 5.170537 4.205317 6.577852 2.782510 7.362257 2.159444 8.804937 1.097993 9.754628 2.157265 10.247055 2.774344 10.972287 5.377280 4.984139 4.798057 4.373793 7.254679 6.676227 3.132281 2.517850 7.469306 7.005764 3.058915 2.507947 8.883942 9.307795 1.756558 0.000000 2.752967 4.118354 4.582961 6.044870 6.504249 4.706006 7.965816 3.499055 9.004053 2.165498 10.424549 1.095570 11.530931 2.146496 12.921422 3.584505 6.248117 6.850285 5.961196 6.566635 4.870296 4.811990 8.137447 8.348136 3.869846 3.703960 8.904221 9.017560 2.399026 2.557485 10.578972 10.685811 0.000000 2.718093 2.897787 4.037602 5.230472 5.359370 4.178719 6.736937 2.751099 7.937097 2.159676 9.271581 1.096900 10.498205 2.166498 11.813681 2.925396 5.408551 6.188502 4.622843 5.491975 4.694353 4.365264 6.897942 6.972094 3.090664 2.489716 8.004769 7.996929 2.545344 3.064092 9.406529 9.412257 1.755242 0.000000 12.546978 11.423963 13.687138 5.798102 5.249041 7.064136 4.213831 8.228967 2.784663 9.515922 2.156295 10.722398 1.096940 11.363164 2.160316 12.481228 6.222564 5.160133 6.165699 5.111776 7.515774 6.950751 4.750870 4.385370 8.499925 8.084621 3.092521 2.563914 9.421890 9.853054 3.060440 2.507344 11.541652 10.544513 0.000000 12.266826 11.257883 13.538397 5.438873 5.277808 6.796733 4.215089 8.010916 2.786063 9.332190 2.156520 10.580059 1.096909 11.028295 2.160327 12.278469 5.619235 4.690853 6.234452 5.436053 7.053355 6.908591 4.405794 4.714524 8.103556 8.058527 2.551134 3.111737 9.395400 9.509964 2.505879 3.060635 11.445445 10.541633 1.755590 0.000000 2.076440 3.815779 4.385537 5.980687 6.767797 4.869767 8.042432 3.674056 9.102372 2.828317 10.417191 2.144323 11.547696 1.093562 12.861353 3.215210 5.767468 6.778019 6.259349 7.186080 4.725812 5.453215 7.898036 8.590279 3.356361 4.257204 8.832704 9.387482 3.733673 2.570921 10.331757 10.821323 2.431966 3.051833 11.773113 11.327384 0.000000 2.131180 2.553070 3.966037 5.010828 5.580917 4.226572 6.724957 2.854779 7.931796 2.752671 9.146979 2.172703 10.391389 1.097541 11.624246 2.595408 4.670589 5.954433 4.931131 6.148010 4.376123 4.965822 6.492523 7.187418 2.232091 3.206643 7.783935 8.312288 3.798377 2.952136 8.998625 9.471796 3.058064 2.583544 10.684620 10.269731 1.744966 0.000000 13.517113 12.160849 14.484175 7.135551 6.688383 8.629922 5.267273 9.604580 4.247061 11.055042 2.818303 12.125445 2.177823 12.421205 1.095195 13.328451 7.087381 6.640080 7.411589 7.010107 9.003680 8.869392 5.170761 5.396440 9.533020 9.500467 4.427679 4.773748 11.235241 11.327773 2.593790 3.133544 13.083642 11.959265 3.077190 2.522920 12.829334 11.546933 0.000000 14.455864 13.218194 15.529892 7.760699 7.317874 9.151825 6.042401 10.284252 4.739291 11.648253 3.506938 12.827697 2.184128 13.291582 1.094273 14.339792 7.926898 7.107836 8.164791 7.395709 9.500167 9.201304 6.222335 6.169756 10.376014 10.189734 4.886132 4.899097 11.675753 11.911415 3.782264 3.780593 13.711518 12.675381 2.505580 2.506012 13.670710 12.502726 1.768396 0.000000 13.773112 12.315228 14.623676 7.414600 6.665178 8.843261 5.265795 9.788092 4.245853 11.211340 2.817704 12.250321 2.177858 12.721057 1.095201 13.516202 7.577549 6.981613 7.352991 6.759723 9.372629 8.902325 5.469207 5.108814 9.874055 9.522370 4.762266 4.433595 11.257315 11.619013 3.135650 2.591137 13.168128 11.961411 2.523298 3.077224 13.226832 11.919491 1.767567 1.768305 0.000000 3.226285 1.011429 2.445565 6.830240 6.575794 6.440873 7.437006 4.997381 8.925866 5.199910 9.891986 4.148168 11.348722 3.762736 12.380703 2.041830 6.590356 7.923544 5.533791 7.054446 7.071409 6.939332 7.249989 7.379308 4.660336 4.457238 9.200648 9.258769 5.854839 5.942172 9.758986 9.828932 4.821968 3.456483 11.614758 11.556878 4.794483 3.539354 12.317456 13.390654 12.371530 0.000000 2.638331 1.009645 3.210317 5.332056 5.308196 4.832898 6.332241 3.367117 7.745400 3.642507 8.845501 2.820605 10.233994 2.503451 11.372757 2.047378 5.107794 6.411229 4.361412 5.819072 5.405760 5.400989 6.172229 6.476645 2.998736 2.985348 7.888821 8.077257 4.407211 4.354335 8.743860 8.928362 3.721649 2.308691 10.488881 10.333943 3.553998 2.091743 11.335600 12.335054 11.477442 1.682847 0.000000 3.153215 2.463307 1.013029 8.776438 8.720351 8.203499 9.630913 6.688671 11.100161 6.501434 12.084516 5.144746 13.530917 4.379932 14.566207 2.039761 8.463461 9.848913 7.719092 9.202025 8.649040 8.725781 9.377815 9.634893 6.280642 6.363345 11.288006 11.455531 7.193365 7.034056 11.893234 12.067605 5.476077 4.722391 13.826146 13.675570 5.152099 4.485736 14.450363 15.573159 14.593300 2.287183 3.459232 0.000000 2.461864 3.192444 1.011611 9.108411 9.273142 8.289963 10.353838 6.771682 11.745601 6.224824 12.860939 4.754845 14.240236 3.916184 15.378846 2.016805 8.845430 10.130859 8.358539 9.691607 8.575071 8.769717 10.150907 10.487557 6.432548 6.644417 11.815517 12.049485 6.886574 6.586913 12.712702 12.945062 4.798935 4.607250 14.493497 14.288087 4.434435 4.370379 15.296579 16.340350 15.489374 3.436161 4.025999 1.680831 0.000000 C13H29N3 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4674,-.0634,.5237;4.1378,-1.9762,-.0109;6.4514,-2.0284,-.2221;-1.373,1.083,.4365;-1.7634,.0774,-.6544;-.1546,1.9499,.0869;-2.9956,-.7742,-.3157;1.1627,1.1773,-.0446;-4.3107,.0091,-.2326;2.3628,2.0907,-.3242;-5.5276,-.8838,.0263;3.6845,1.3401,-.5354;-6.8465,-.1098,.1103;4.2536,.7213,.7506;-8.0546,-1.0132,.3673;5.3284,-1.2806,.1197;-1.174,.5388,1.3696;-2.2218,1.7436,.6416;-.9193,-.593,-.8473;-1.9461,.6194,-1.5922;-.033,2.7178,.861;-.3525,2.4879,-.8498;-2.824,-1.2941,.6363;-3.1041,-1.5571,-1.0765;1.3302,.6059,.876;1.0879,.4422,-.8542;-4.2489,.7631,.5601;-4.4591,.5597,-1.1711;2.1466,2.686,-1.2194;2.4775,2.8074,.4997;-5.3764,-1.4397,.9611;-5.6019,-1.6363,-.7698;4.4361,2.0235,-.946;3.537,.5551,-1.2872;-6.9967,.4466,-.823;-6.7733,.6401,.9075;4.5063,1.5355,1.4355;3.478,.1365,1.2616;-7.9438,-1.5582,1.3108;-8.9833,-.4371,.4222;-8.1682,-1.7537,-.4316;4.1592,-2.7798,-.6247;3.3003,-1.4232,-.1208;6.365,-3.0267,-.0729;7.3094,-1.6565,.1636; 1.1262401 0.1046123 0.0976723 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= 885 RedAO= T EigKep= 2.39D-06 NBF= 885 NBsUse= 885 1.00D-06 EigRej= -1.00D+00 NBFU= 885 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= 921 921 921 921 921 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.388305432618 -677.421927509350 -0.033622076733 -677.421944818204 -0.000017308854 -677.422033077333 -0.000088259129 -677.422035214261 -0.000002136928 -677.422035626700 -0.000000412439 -677.422035678552 -0.000000051851 -677.422035684176 -0.000000005625 -677.422035684170 0.000000000007 -677.422035684 9 6.739200992019e+02 -3.692385954983e+03 1.280640735844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413635374 LenY= 1412672032 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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4.87668 4.88498 4.88665 4.89430 4.89760 4.91850 4.92511 4.93848 4.97088 4.98938 5.00762 5.07757 5.11664 5.17088 5.18297 5.26203 5.28147 5.32581 5.33892 5.37050 5.40898 5.45378 5.50891 5.54696 5.55461 5.56321 5.56821 5.57514 5.58017 5.59313 5.59996 5.62544 5.66384 5.71308 5.71686 5.77171 5.78372 5.80001 5.82633 5.83325 5.85585 5.86303 5.87412 5.88360 5.89639 5.90593 5.92458 5.99712 6.18731 6.30528 6.35074 6.36683 6.55057 7.15674 7.17463 7.19003 7.19988 7.22332 7.23696 7.24587 7.25907 7.27062 7.29799 7.31292 7.31739 7.33451 7.34918 7.35095 7.36027 7.37450 7.38162 7.39122 7.40420 7.42846 7.46746 7.55395 7.56868 7.60279 7.60821 7.62923 7.68104 7.72711 7.74674 7.76529 7.77559 7.80154 7.83352 7.83660 7.88096 7.90899 7.92877 7.97455 8.01493 8.02413 8.06473 8.07208 8.09450 8.11573 8.13274 8.17927 8.19581 8.20382 8.22513 8.26272 8.27841 8.30721 8.32955 8.34889 8.36284 8.38451 8.42108 8.50017 8.54080 8.55641 8.70044 8.73073 8.75931 8.80603 10.33933 10.35114 10.40161 10.40548 10.44423 10.50760 10.67722 10.69816 10.76606 10.83023 11.11726 11.19876 11.32563 11.34310 11.50696 24.22124 24.26773 24.31993 24.36371 24.40982 24.45237 24.48723 24.51367 24.53718 24.54447 24.54902 24.55494 25.17447 36.01779 36.04308 36.35031 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 N N N 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 H H H -1.062328 -0.900335 -0.922776 -0.224501 -0.241658 -0.345725 -0.267813 -0.365728 -0.250488 -0.256632 -0.436823 -0.177823 -0.143288 -0.155360 -0.608614 1.551792 0.150370 0.139423 0.139413 0.147735 0.139872 0.158597 0.155896 0.136765 0.155061 0.158990 0.154622 0.150465 0.138020 0.156570 0.155931 0.156922 0.126347 0.159318 0.148822 0.149150 0.136280 0.175025 0.156038 0.146434 0.155369 0.256772 0.290055 0.260240 0.253598 -0.00000 -2.2296 -3.3675 -1.0633 4.1763 -127.2965 -96.1111 -108.1750 -20.7213 -2.5492 2.0171 -16.7689 14.4164 2.3525 -20.7213 -2.5492 2.0171 -45.9065 -47.2007 -1.3783 75.4892 -115.8732 -7.5032 -12.7574 0.3919 -6.2482 0.2365 -14194.4399 -1149.9456 -315.8817 -945.9774 88.2426 -273.5994 29.8119 -1.6350 -0.3018 -2126.5258 -2407.1057 -260.8924 -23.0731 -8.8868 8.1888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF1006 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.4220357 RMSD=9.265e-09 Dipole=1.601626,0.2903816,-0.2241104 Quadrupole=-14.5283002,12.6759091,1.8523912,13.4049402,2.9481228,1.972664 PG=C01 [X(C13H29N3)] 0 -3.5042023336 3.803933504 1.4350693004 0 -1.1556167902 4.156614358 1.1667608809 0 -2.6196246998 5.9487451578 1.3786263588 0 0.1330562162 -1.8952499889 -0.1146287609 0 1.2258551727 -1.246980829 -0.974546892 0 -1.2912893773 -1.4302758808 -0.4508664933 0 2.648706983 -1.7283212695 -0.6548484154 0 -1.5665117872 0.0488626361 -0.157762541 0 2.9180595181 -3.1982793337 -0.996403069 0 -3.0191048001 0.4514600559 -0.4419132893 0 4.3677622862 -3.6196798658 -0.7399758646 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