Gaussian 16 GINC-HER2-W067 THABETS TS1 guess1 ES64L-G16RevA.03 6-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 72 72 585 (5D, 7F) 6-311++G(d,p) 129 129 C1[X(C13H27NO4)] C1[X(C13H27NO4)] RwB97XD 6-311++G(d,p) FTS #p opt(ts,calcfc,noeigentest) wb97xd/6-311++g(d,p) 234.14339999999993 0 1 AuxInfo=1/0/N:27,10,14,7,24,21,2,1,6,18,3,5,4;41,38,35,32,31/E:(2,3);/CRV:7.3,10.4,11.1,12.1;/rA:45CC3O1OO1CCHHCHHHCHHHN4HHCHHCHHCHHHOCHHCHHCHHCHHHH/rB:;s2;s1s2;;s1s5;s6;s7;s7;s1;s10;s10;s10;s1;s14;s14;s14;s2s6;s7;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;;s31;s32;s32;s32;s35;s35;s35;s38;s38;s38;s41;s41;s41;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/g16 Output=saddle3-al.log chk=saddle3-al.chk nprocshared=8 #p opt(ts,calcfc,noeigentest) wb97xd/6-311++g(d,p) 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS1 guess 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 12 12 16 16 16 12 12 1 1 12 1 1 1 12 1 1 1 14 1 1 12 1 1 12 1 1 12 1 1 1 16 12 1 1 12 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 2 1 1 0 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 0 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 /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 5 5 6 6 7 7 7 10 10 10 14 14 14 18 18 20 21 21 21 24 24 24 27 27 27 31 31 32 32 32 35 35 35 38 38 38 41 41 41 4 6 10 14 3 4 18 6 45 7 18 8 9 19 11 12 13 15 16 17 20 21 31 22 23 24 25 26 27 28 29 30 32 45 33 34 35 36 37 38 39 40 41 42 43 44 1.46 1.5886 1.5151 1.5159 1.1983 1.3406 1.4607 1.2926 1.386 1.5223 1.6514 1.1005 1.0921 1.0986 1.1018 1.0959 1.1014 1.1 1.0979 1.0968 1.2475 1.4925 1.3554 1.1112 1.117 1.5346 1.1081 1.1125 1.5249 1.0972 1.0964 1.0962 1.409 1.1493 1.1066 1.1043 1.5296 1.1069 1.1115 1.5308 1.1072 1.1064 1.5287 1.0953 1.096 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 4 6 6 10 3 3 4 1 6 1 1 1 5 5 7 6 6 6 8 8 9 1 1 1 11 11 12 1 1 1 15 15 16 2 2 2 6 6 20 18 18 18 18 22 22 23 21 21 21 25 25 26 24 24 24 28 28 29 20 20 32 31 31 31 33 33 34 32 32 32 36 36 37 35 35 35 39 39 40 38 38 38 42 42 43 5 1 1 1 1 1 1 2 2 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 45 6 10 14 10 14 14 4 18 18 2 45 5 7 18 7 18 18 8 9 19 9 19 19 11 12 13 12 13 13 15 16 17 16 17 17 6 20 21 20 21 21 31 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 45 45 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 31 106.313 106.7142 103.9703 111.7137 114.6671 112.6174 124.0932 124.9836 110.909 113.2372 111.856 113.9175 114.4557 97.6918 113.465 105.4997 110.1827 109.1801 113.4711 110.9454 108.5354 105.448 108.9245 110.6084 112.133 112.2332 108.3297 106.4829 106.7798 111.0204 110.8444 112.4035 107.5499 106.4227 108.3726 106.2452 109.0059 112.0335 101.8843 118.0086 108.9737 153.199 110.144 108.9677 110.2018 106.4963 110.8035 110.1464 110.3921 110.3567 110.2348 105.1765 110.1785 110.3982 110.9534 111.8328 111.8391 107.1758 107.0763 107.7113 116.6859 83.0135 113.3768 104.5298 106.7071 111.1064 109.1565 112.1034 112.7804 110.2025 110.013 111.1008 104.3143 110.4876 110.5222 109.9949 110.4061 110.7099 105.9136 109.9696 109.7381 111.328 111.46 111.4351 107.5588 107.4996 107.3434 151.7725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 10 14 4 4 4 10 10 10 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 10 10 10 3 18 3 3 3 4 4 4 45 45 45 6 1 1 1 5 5 5 18 18 18 1 1 1 5 5 5 7 7 7 2 6 21 2 2 2 6 6 6 20 20 20 18 18 18 18 18 22 22 22 23 23 23 21 21 21 25 25 25 26 26 26 20 20 20 45 45 45 20 32 31 31 31 33 33 33 34 34 34 32 32 32 36 36 36 37 37 37 35 35 35 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 18 18 18 18 18 18 6 6 6 45 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 31 31 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 45 45 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 2 2 2 5 7 18 5 7 18 5 7 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 1 1 6 20 21 6 20 21 1 7 18 31 8 9 19 8 9 19 8 9 19 2 20 21 2 20 21 2 20 21 31 31 31 22 23 24 22 23 24 22 23 24 32 45 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 5 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18.5172 -100.8481 139.9109 -133.1815 93.9571 -22.3949 -17.1353 -149.9967 93.6514 112.5374 -20.324 -136.6759 169.9337 -69.0247 51.1707 54.1322 175.1738 -64.6308 -76.6023 44.4393 164.6347 63.174 -177.3559 -55.9052 178.817 -61.7129 59.7378 -51.9578 67.5123 -171.0369 174.6839 -4.0067 169.6504 -81.2487 39.4399 -11.6732 97.4278 -141.8836 70.9322 -155.7358 -35.0259 29.521 67.9628 -53.2336 -176.2443 -65.1117 173.6918 50.6811 176.8575 55.6611 -67.3497 20.4752 -93.6015 147.1716 137.9912 23.9145 -95.3124 -99.1762 146.7471 27.5202 -98.0076 14.0073 139.4449 70.1681 -46.3126 -167.279 -53.6868 -170.1674 68.8662 -169.1247 74.3947 -46.5717 -139.4547 -26.761 67.4634 -48.3748 -170.5822 -170.3723 73.7895 -48.4179 -52.7954 -168.6336 69.1591 -178.2809 -58.6728 62.2329 -56.2002 63.4079 -175.6864 59.5362 179.1444 -59.9499 -148.5598 -32.9829 90.3288 117.486 -126.9371 -3.6254 0.3841 116.4847 77.3411 -37.1409 -159.8561 -39.2116 -153.6936 83.5912 -162.9018 82.6163 -40.0989 -62.9062 53.6245 175.3515 59.732 176.2627 -62.0103 174.6729 -68.7964 52.9306 178.1557 -61.7466 58.1502 56.3985 176.4962 -63.607 -59.7255 60.3722 -179.731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 603 A 585 A 891 603 1578.0839710426 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 585 RedAO= T EigKep= 2.04D-06 NBF= 585 NBsUse= 585 1.00D-06 EigRej= -1.00D+00 NBFU= 585 Berny optimization. saddle point Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05552 0.00143 0.00189 0.00218 0.00246 0.00258 0.00276 0.00304 0.00336 0.00431 0.00449 0.00531 0.00550 0.00796 0.01173 0.01601 0.01953 0.02635 0.03157 0.03253 0.03579 0.03753 0.03844 0.03933 0.03963 0.03977 0.04019 0.04098 0.04236 0.04288 0.04355 0.04390 0.04444 0.04489 0.04502 0.04538 0.04564 0.04593 0.04622 0.04693 0.04885 0.05107 0.05521 0.05764 0.06720 0.06850 0.07018 0.07127 0.07154 0.07679 0.08125 0.08504 0.08686 0.09357 0.09644 0.09971 0.10538 0.10777 0.11858 0.11920 0.12109 0.12131 0.12252 0.12321 0.12833 0.13535 0.13694 0.13761 0.13989 0.14056 0.14369 0.14570 0.14955 0.15786 0.15852 0.15950 0.16076 0.16985 0.17347 0.17606 0.19392 0.20074 0.21170 0.22108 0.22587 0.24994 0.25300 0.26301 0.26528 0.27193 0.28145 0.28344 0.28433 0.29423 0.29860 0.29935 0.30019 0.30518 0.30617 0.30783 0.30814 0.30879 0.30946 0.31021 0.31515 0.31963 0.32426 0.32573 0.32717 0.32913 0.33073 0.33119 0.33154 0.33178 0.33225 0.33262 0.33450 0.33583 0.33673 0.33786 0.33943 0.33985 0.34123 0.34460 0.38014 0.39072 0.42977 0.54181 0.89763 2.104192480e-10 -1.49863147e-08 Linear search 1 2 0.00028098 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 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0.00054 0.00054 0.00054 0.00054 0.00021 0.00021 0.00021 0.00021 0.00022 0.00021 0.00022 0.00022 0.00021 0.00011 0.00011 0.00010 0.00023 0.00023 0.00023 0.00013 -0.00007 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00006 0.00006 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 -0.00018 -0.00021 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 2.76706 2.98859 2.87275 2.86861 2.25128 2.48550 2.74926 2.50982 2.34983 2.88235 3.03592 2.05928 2.06742 2.05939 2.06106 2.06355 2.05949 2.06281 2.06432 2.05974 2.14532 2.81100 2.68155 2.06421 2.06244 2.87754 2.06452 2.06384 2.88272 2.06311 2.06758 2.06778 2.66008 2.21127 2.07523 2.08119 2.87875 2.07173 2.07130 2.88432 2.07192 2.07289 2.88420 2.06552 2.06795 2.06750 1.82334 1.88089 1.86136 1.96913 1.99100 1.92845 2.19480 2.16474 1.92338 1.97503 1.86842 2.00175 1.97207 1.70052 1.95812 1.92138 1.89007 1.88593 1.97984 1.91457 1.89696 1.87296 1.91039 1.90576 1.90315 1.96109 1.90809 1.87715 1.90798 1.91439 1.90738 1.95702 1.89021 1.89146 1.90217 1.85655 1.95225 1.95787 1.74016 2.07725 1.86928 2.68604 1.88883 1.85603 1.97298 1.87049 1.93605 1.93475 1.90682 1.92312 1.92870 1.85623 1.91669 1.93084 1.93296 1.94444 1.94094 1.88117 1.88056 1.88113 2.24383 1.42949 2.06559 1.89844 1.91883 1.96566 1.85599 1.91142 1.91024 1.89836 1.90594 1.96611 1.85380 1.91881 1.91731 1.90923 1.90813 1.96775 1.85326 1.91142 1.91054 1.94610 1.93681 1.93638 1.88248 1.88243 1.87691 2.76912 0.37880 -1.71945 2.49283 -2.49906 1.51010 -0.47134 -0.46093 -2.73494 1.56680 1.75842 -0.51559 -2.49704 -3.13954 -1.05570 1.06247 1.13993 -3.05941 -0.94124 -1.11212 0.97172 3.08989 1.15627 -3.05716 -0.94608 -3.12349 -1.05373 1.05735 -0.88328 1.18648 -2.98563 3.09258 -0.07314 2.85616 -1.54407 0.55688 -0.26181 1.62115 -2.56109 1.38117 -2.62120 -0.51507 0.23682 1.19974 -0.90464 -3.04683 -1.09611 3.08270 0.94051 3.06295 0.95857 -1.18362 0.44456 -1.58616 2.67505 2.53464 0.50393 -1.51804 -1.60198 2.65050 0.62852 -2.18694 -0.22991 1.94436 1.16622 -0.83850 -2.96538 -1.01622 -3.02094 1.13536 -2.96855 1.30992 -0.81696 -2.15114 -0.05676 1.17459 -0.85872 -2.99791 -2.98335 1.26653 -0.87266 -0.90744 -2.94074 1.20325 -3.10336 -1.00972 1.08927 -0.99855 1.09509 -3.08911 1.04515 3.13879 -1.04541 -2.28480 -0.25905 1.87615 2.20015 -2.05729 0.07791 0.10200 2.36560 1.02626 -0.98975 -3.12507 -1.08858 -3.10459 1.04327 -3.11688 1.15029 -0.98503 -1.00464 1.01795 -3.13589 1.11563 3.13822 -1.01562 -3.13355 -1.11096 1.01838 -3.13943 -1.04041 1.04511 1.01374 3.11276 -1.08491 -1.01145 1.08757 -3.11010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001621 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.387991e-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 R45 R46 1 1 1 1 2 2 2 5 5 6 6 7 7 7 10 10 10 14 14 14 18 18 20 21 21 21 24 24 24 27 27 27 31 31 32 32 32 35 35 35 38 38 38 41 41 41 4 6 10 14 3 4 18 6 45 7 18 8 9 19 11 12 13 15 16 17 20 21 31 22 23 24 25 26 27 28 29 30 32 45 33 34 35 36 37 38 39 40 41 42 43 44 1.4643 1.5815 1.5202 1.518 1.1913 1.3153 1.4549 1.3281 1.2434 1.5253 1.6065 1.0897 1.094 1.0898 1.0907 1.092 1.0898 1.0916 1.0924 1.09 1.1352 1.4875 1.419 1.0923 1.0914 1.5227 1.0925 1.0921 1.5255 1.0918 1.0941 1.0942 1.4076 1.1702 1.0982 1.1013 1.5234 1.0963 1.0961 1.5263 1.0964 1.0969 1.5263 1.093 1.0943 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 4 6 6 10 3 3 4 1 6 1 1 1 5 5 7 6 6 6 8 8 9 1 1 1 11 11 12 1 1 1 15 15 16 2 2 2 6 6 20 18 18 18 18 22 22 23 21 21 21 25 25 26 24 24 24 28 28 29 20 20 32 31 31 31 33 33 34 32 32 32 36 36 37 35 35 35 39 39 40 38 38 38 42 42 43 5 1 1 1 1 1 1 2 2 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 20 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 45 6 10 14 10 14 14 4 18 18 2 45 5 7 18 7 18 18 8 9 19 9 19 19 11 12 13 12 13 13 15 16 17 16 17 17 6 20 21 20 21 21 31 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 45 45 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 31 104.469 107.7672 106.6487 112.8232 114.0755 110.4922 125.7526 124.0305 110.2015 113.16 107.051 114.6916 112.9909 97.4326 112.1922 110.0878 108.293 108.0554 113.4363 109.6968 108.6877 107.3128 109.4577 109.1921 109.0421 112.3628 109.3254 107.5527 109.3196 109.6867 109.2848 112.1285 108.3012 108.3725 108.9863 106.3717 111.8552 112.1771 99.7042 119.0184 107.1028 153.8971 108.2217 106.3425 113.0443 107.1714 110.9277 110.8523 109.2524 110.1874 110.5061 106.3542 109.8185 110.6288 110.75 111.4082 111.2082 107.7832 107.7479 107.781 128.5725 81.9032 118.3502 108.7729 109.9408 112.6239 106.3402 109.5159 109.4488 108.7681 109.2028 112.6495 106.215 109.9398 109.8539 109.3905 109.3278 112.7438 106.184 109.5161 109.466 111.5035 110.9712 110.9464 107.8584 107.8551 107.5392 158.6612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 10 14 4 4 4 10 10 10 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 10 10 10 3 18 3 3 3 4 4 4 45 45 45 6 1 1 1 5 5 5 18 18 18 1 1 1 5 5 5 7 7 7 2 6 21 2 2 2 6 6 6 20 20 20 18 18 18 18 18 22 22 22 23 23 23 21 21 21 25 25 25 26 26 26 20 20 20 45 45 45 20 32 31 31 31 33 33 33 34 34 34 32 32 32 36 36 36 37 37 37 35 35 35 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 18 18 18 18 18 18 6 6 6 45 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 31 31 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 45 45 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 2 2 2 5 7 18 5 7 18 5 7 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 1 1 6 20 21 6 20 21 1 7 18 31 8 9 19 8 9 19 8 9 19 2 20 21 2 20 21 2 20 21 31 31 31 22 23 24 22 23 24 22 23 24 32 45 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 5 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 21.7087 -98.5127 142.8333 -143.1902 86.5188 -27.0094 -26.4139 -156.7049 89.7669 100.7459 -29.5452 -143.0734 -179.877 -60.4816 60.8807 65.3195 -175.2851 -53.9228 -63.7137 55.6816 177.044 66.2535 -175.1576 -54.2021 -178.9593 -60.3704 60.5851 -50.6043 67.9846 -171.0599 177.1873 -4.1949 163.6474 -88.4668 31.9089 -14.9991 92.8867 -146.7376 79.1354 -150.1843 -29.5118 13.5746 68.7417 -51.8302 -174.5689 -62.7999 176.6282 53.8894 175.4957 54.9238 -67.8149 25.4726 -90.8781 153.2698 145.2261 28.8754 -86.9767 -91.7846 151.8647 36.0126 -125.3114 -13.1825 111.3949 66.8266 -48.0354 -169.8958 -58.2172 -173.0793 65.0604 -170.0787 75.0592 -46.8011 -123.2438 -3.2414 67.2674 -49.2322 -171.7988 -170.9642 72.5362 -50.0304 -52.0235 -168.5232 68.9102 -177.8214 -57.8647 62.3987 -57.225 62.7316 -177.0049 59.8704 179.827 -59.9095 -130.9153 -14.8488 107.49 126.0459 -117.8876 4.4512 5.8368 135.5429 58.7971 -56.7118 -179.057 -62.3747 -177.8836 59.7712 -178.5874 65.9037 -56.4415 -57.551 58.3349 -179.6625 63.9315 179.8174 -58.18 -179.5289 -63.6431 58.3596 -179.8643 -59.5995 59.8919 58.095 178.3598 -62.1488 -57.9396 62.3252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0427491721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999993 AuxInfo=1/0/N:27,10,14,7,24,21,2,1,6,18,3,5,4;41,38,35,32,31/E:(2,3);/CRV:7.3,10.4,11.1,12.1;/rA:45CC3O1OO1CCHHCHHHCHHHN4HHCHHCHHCHHHOCHHCHHCHHCHHHH/rB:;s2;s1s2;;s1s5;s6;s7;s7;s1;s10;s10;s10;s1;s14;s14;s14;s2s6;s7;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;;s31;s32;s32;s32;s35;s35;s35;s38;s38;s38;s41;s41;s41;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339502 0.000000 3.483511 1.198254 0.000000 1.460048 1.340556 2.243596 0.000000 2.420625 3.449646 4.563792 3.462669 0.000000 1.588579 2.492023 3.653778 2.440960 1.292612 0.000000 2.615979 3.366097 4.396166 3.326103 2.356984 1.522316 0.000000 2.915971 4.243069 5.330725 3.916975 2.683673 2.151589 1.100495 0.000000 2.863288 3.203176 4.072704 3.162117 3.298704 2.198756 1.092123 1.779874 0.000000 1.515118 3.189833 4.209621 2.387413 2.710095 2.569068 3.873603 4.034083 4.318572 0.000000 2.164380 4.059153 5.145012 3.354712 2.463246 2.767923 3.972710 3.918163 4.634268 1.101751 0.000000 2.178927 3.773643 4.653711 2.735387 3.785812 3.538838 4.712665 4.779550 5.013676 1.095898 1.781648 0.000000 2.184351 3.006819 3.872249 2.595729 2.856456 2.876886 4.354045 4.717698 4.811740 1.101367 1.765060 1.763775 0.000000 1.515872 3.464024 4.495047 2.344834 3.475363 2.613706 2.892833 2.752970 2.892131 2.521900 2.921020 2.695384 3.474593 0.000000 2.168883 3.921996 4.809033 2.620978 4.370902 3.567178 3.975724 3.835122 3.873443 2.730579 3.259634 2.444162 3.683226 1.099984 0.000000 2.165093 4.346721 5.450556 3.326832 3.438471 2.887105 2.990092 2.460494 3.246788 2.847326 2.822884 3.073008 3.893751 1.097891 1.773031 0.000000 2.183642 3.516818 4.431943 2.579258 3.971471 2.894944 2.677228 2.615037 2.297701 3.481296 3.930684 3.700714 4.318893 1.096837 1.759325 1.779757 0.000000 2.439840 1.460684 2.361444 2.308320 2.353446 1.651365 2.603673 3.566545 2.835513 3.251237 3.781333 4.154236 3.039931 3.717577 4.470445 4.307963 3.832350 0.000000 3.567015 3.951102 4.873200 4.200028 2.611629 2.172587 1.098619 1.749895 1.782681 4.695209 4.693901 5.626385 5.025189 3.983640 5.069152 3.999865 3.750365 2.899042 0.000000 2.950963 2.208310 2.919813 2.973549 2.311024 2.265322 3.517233 4.349106 3.971843 3.173414 3.583565 4.126903 2.603098 4.416803 5.079740 4.900738 4.772017 1.247478 3.693050 0.000000 3.778863 2.448881 2.848019 3.528987 3.296883 2.696215 2.952690 4.038938 3.007267 4.726300 5.174819 5.632681 4.506548 4.837274 5.670398 5.383894 4.679533 1.492540 2.771376 2.234864 0.000000 3.939549 2.799121 3.190703 3.682216 3.743792 2.904953 2.608039 3.684592 2.347661 5.145636 5.599985 5.988313 5.134675 4.684352 5.555463 5.227721 4.285903 2.145876 2.417398 3.177949 1.111208 0.000000 4.463162 2.598186 2.498854 3.882519 4.237989 3.633092 3.997593 5.093149 3.894038 5.314567 5.895977 6.133988 4.936455 5.571157 6.280952 6.244168 5.393208 2.135243 3.866103 2.636332 1.117038 1.785351 0.000000 4.648771 3.784005 4.260751 4.757247 3.286537 3.242549 3.422399 4.361250 3.834014 5.380974 5.555439 6.409582 5.104804 5.743721 6.676085 6.054920 5.694319 2.482818 2.807886 2.650535 1.534551 2.191092 2.187097 0.000000 5.017477 4.061921 4.444431 5.093568 3.524934 3.731048 4.257218 5.156661 4.746386 5.469516 5.625344 6.498668 4.989441 6.285108 7.145624 6.608167 6.385844 2.803565 3.746502 2.464061 2.183490 3.105767 2.485170 1.108065 0.000000 4.350608 4.085617 4.813491 4.797659 2.585837 2.800438 2.883240 3.643841 3.562449 5.038925 5.015290 6.109204 4.911476 5.346526 6.346910 5.467944 5.375621 2.654767 2.161670 2.801516 2.186377 2.631886 3.106651 1.112501 1.763776 0.000000 5.968710 4.956966 5.239926 5.986282 4.670364 4.544047 4.318393 5.215263 4.544312 6.838760 7.011529 7.850608 6.607349 6.903848 7.869720 7.199910 6.671664 3.821820 3.483274 4.132615 2.509751 2.681112 2.839995 1.524899 2.172286 2.178428 0.000000 6.718498 5.885594 6.219686 6.878038 5.101328 5.216661 5.006991 5.786996 5.381124 7.468594 7.510660 8.522008 7.210003 7.672753 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4.753305 3.272733 3.236213 3.469056 4.381007 3.926545 5.325196 5.616168 6.298947 4.937880 5.776610 6.692408 6.016660 5.788984 2.510916 2.840964 2.627397 1.522722 2.167975 2.166328 0.000000 4.957811 4.079366 4.459733 5.069792 3.495080 3.685948 4.270575 5.144175 4.790209 5.349201 5.630452 6.320422 4.762782 6.251108 7.090094 6.485229 6.421584 2.814905 3.765555 2.478394 2.146925 3.057829 2.443129 1.092496 0.000000 4.369080 4.103811 4.783911 4.807059 2.586046 2.826809 2.963230 3.695183 3.673905 5.044704 5.141727 6.082891 4.797137 5.370639 6.355003 5.426059 5.430709 2.692904 2.242665 2.803782 2.158530 2.589801 3.061943 1.092141 1.748784 0.000000 5.987323 4.946359 5.152596 5.979226 4.666822 4.563967 4.409403 5.293026 4.696440 6.801573 7.097319 7.753626 6.444231 6.995828 7.945727 7.239781 6.835626 3.840975 3.562844 4.095668 2.504633 2.683044 2.830893 1.525472 2.156545 2.166509 0.000000 6.728999 5.880004 6.148448 6.869638 5.086829 5.235989 5.113049 5.883533 5.543897 7.427359 7.601694 8.432073 7.031853 7.738788 8.717411 7.865553 7.640986 4.663354 4.180983 4.744977 3.459470 3.714717 3.805124 2.167736 2.484588 2.513132 1.091750 0.000000 6.482891 5.075371 5.028556 6.242960 5.430239 5.196337 5.134065 6.101298 5.257472 7.275714 7.696847 8.160305 6.830553 7.564140 8.445004 7.932122 7.380822 4.181597 4.400670 4.416426 2.751221 2.969463 2.639862 2.177747 2.530362 3.082028 1.094114 1.765968 0.000000 6.060693 5.125132 5.355314 6.058251 4.891672 4.635658 4.118017 4.942262 4.282643 7.067814 7.352909 7.994522 6.867763 6.869352 7.856034 7.100015 6.554494 4.120487 3.194018 4.620936 2.784301 2.514730 3.253267 2.175337 3.072948 2.521484 1.094224 1.765660 1.767941 0.000000 3.435310 3.449171 4.218200 3.882334 2.371931 2.855924 4.239057 4.843045 4.896324 3.074472 3.290253 4.008544 2.265523 4.867047 5.454381 5.045772 5.479608 2.489103 4.370044 1.419027 3.341276 4.285905 3.715750 3.298990 2.799020 3.239724 4.782684 5.164823 5.192320 5.446634 0.000000 4.831734 4.657035 5.252250 5.243397 3.394172 4.090976 5.327472 5.934896 6.041023 4.403974 4.482937 5.302268 3.535057 6.238681 6.844816 6.335823 6.833251 3.613883 5.229825 2.546759 4.043786 5.070658 4.283238 3.544349 2.694462 3.565260 4.827196 4.952380 5.179987 5.678791 1.407645 0.000000 5.363923 5.256344 5.794161 5.743953 4.190015 4.884594 6.230441 6.789334 6.920463 4.649622 4.712346 5.408743 3.682198 6.769985 7.241874 6.871758 7.469657 4.416720 6.233412 3.289869 4.988832 6.033873 5.113253 4.609983 3.722480 4.658410 5.871313 5.980037 6.142142 6.749437 2.045085 1.098164 0.000000 5.330435 4.668970 5.046081 5.495537 4.011348 4.490396 5.595949 6.347594 6.194117 5.102682 5.339953 5.973311 4.204605 6.787017 7.420723 6.998943 7.258722 3.658030 5.381994 2.683381 3.734890 4.806701 3.755638 3.179484 2.157962 3.510438 4.270239 4.400657 4.436141 5.229040 2.061991 1.101321 1.760509 0.000000 5.471023 5.666610 6.389919 6.162092 3.445811 4.480688 5.488460 5.926369 6.375761 5.128154 4.912550 6.121690 4.469380 6.702789 7.427581 6.569117 7.275817 4.405675 5.205897 3.525775 4.662982 5.562742 5.132487 3.746507 3.026084 3.423728 4.861618 4.702831 5.441029 5.655444 2.439653 1.523370 2.155076 2.156573 0.000000 5.340602 5.967369 6.821924 6.236611 3.311768 4.508949 5.563827 5.818679 6.523579 4.821372 4.395783 5.786376 4.281684 6.442831 7.117393 6.169335 7.121282 4.765882 5.409581 3.909977 5.271892 6.103666 5.847038 4.487495 3.917799 3.973828 5.690719 5.563991 6.356624 6.374364 2.685703 2.144114 2.486630 3.056359 1.096312 0.000000 5.263251 5.430405 6.180958 5.974262 3.026067 4.030627 4.792783 5.241389 5.702453 5.220675 5.018629 6.281107 4.707935 6.411787 7.253122 6.257163 6.850878 4.042229 4.353472 3.391014 4.083715 4.867344 4.696118 2.981151 2.477106 2.495531 4.011221 3.815717 4.730973 4.719084 2.676904 2.149527 3.057783 2.517398 1.096088 1.753401 0.000000 6.979140 6.994086 7.590221 7.593933 4.950609 5.966089 6.897512 7.352864 7.769281 6.587989 6.366476 7.542264 5.854997 8.228522 8.944703 8.084342 8.788013 5.747924 6.494761 4.847684 5.787168 6.707880 6.113461 4.687894 3.831575 4.501638 5.491038 5.082932 5.957892 6.388219 3.790627 2.537929 2.779922 2.754100 1.526314 2.161677 2.160417 0.000000 7.372065 7.411020 7.975148 7.957776 5.539904 6.546794 7.626556 8.072141 8.479755 6.772039 6.551113 7.635733 5.959238 8.655973 9.270997 8.531176 9.307187 6.287196 7.333770 5.278704 6.479566 7.461049 6.713763 5.530662 4.601239 5.407159 6.416089 6.073548 6.795074 7.347640 4.075737 2.760656 2.549768 3.061359 2.154754 2.514278 3.063351 1.096415 0.000000 7.314690 6.985347 7.434232 7.752913 5.371889 6.225182 7.081357 7.663720 7.863438 7.060760 6.982797 8.016190 6.271960 8.630875 9.373802 8.592522 9.099813 5.757133 6.590950 4.906319 5.555173 6.487498 5.739363 4.396478 3.457975 4.433621 4.986250 4.525574 5.305395 5.967210 4.069813 2.765989 3.111389 2.525802 2.154332 3.064205 2.510315 1.096926 1.753797 0.000000 7.860675 8.115498 8.797260 8.640543 5.598507 6.740605 7.472478 7.776719 8.429459 7.534886 7.143169 8.527282 6.944508 8.956262 9.737574 8.651898 9.486419 6.775000 6.961149 5.995000 6.738887 7.534835 7.204684 5.474433 4.804556 5.077879 6.084744 5.473393 6.694634 6.862725 4.980899 3.901513 4.196554 4.182892 2.541719 2.777602 2.777577 1.526253 2.156305 2.156045 0.000000 8.903597 9.047103 9.659751 9.630087 6.670375 7.785586 8.510965 8.842277 9.446832 8.547026 8.175806 9.519444 7.903928 10.030056 10.800865 9.740525 10.557548 7.724093 7.960702 6.918267 7.604218 8.417160 7.984767 6.300461 5.573190 5.999217 6.762671 6.057502 7.282379 7.581677 5.903774 4.710730 4.880265 4.856506 3.494834 3.783603 3.781984 2.178799 2.500001 2.498520 1.093026 0.000000 7.765174 7.998340 8.691026 8.555228 5.396163 6.496762 7.021818 7.311778 7.976924 7.644754 7.261767 8.689038 7.145871 8.788018 9.652974 8.463473 9.211664 6.589724 6.390336 5.961309 6.392929 7.077778 6.939726 5.019119 4.514793 4.543650 5.457794 4.753938 6.157951 6.143023 5.144411 4.222768 4.756397 4.412879 2.803546 3.131296 2.591939 2.173131 3.072574 2.519176 1.094315 1.768006 0.000000 7.822068 8.376933 9.162576 8.744675 5.567162 6.809997 7.577352 7.744345 8.591403 7.379501 6.847477 8.339286 6.873244 8.815560 9.555191 8.403694 9.420624 7.062410 7.161204 6.275068 7.217388 7.987003 7.771326 6.045020 5.446977 5.505347 6.798021 6.255042 7.488409 7.500547 5.150805 4.220295 4.407807 4.742421 2.805327 2.593985 3.135639 2.172637 2.518029 3.072101 1.094072 1.767772 1.765256 0.000000 2.893491 3.499695 4.483449 3.709806 1.243416 2.068459 3.386544 3.838913 4.203692 2.755345 2.725265 3.824064 2.341600 4.157100 4.881958 4.161662 4.757979 2.367638 3.541722 1.707411 3.290627 4.037645 3.972114 3.183003 3.009396 2.765827 4.683299 5.052391 5.301664 5.166315 1.170204 2.217035 2.961264 2.932648 2.578652 2.560901 2.482789 4.093559 4.550604 4.505806 4.996343 6.022229 4.992935 5.035917 0.000000 C13H27NO4 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 0 234.14339999999993 AuxInfo=1/0/N:41,27,10,14,7,38,24,35,21,32,2,1,6,18,3,31,4,5,45/E:(3,4)/CRV:11.3,14.4,15.1,19.2/rA:45CC3O1OOCCHHCHHHCHHHN4HHCHHCHHCHHHOCHHCHHCHHCHHHH2/rB:;s2;s1s2;;s1s5;s6;s7;s7;s1;s10;s10;s10;s1;s14;s14;s14;s2s6;s7;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;;s31;s32;s32;s32;s35;s35;s35;s38;s38;s38;s41;s41;s41;s5s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5662567 0.2527580 0.2200781 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= 603 603 603 603 603 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= 585 RedAO= T EigKep= 2.22D-06 NBF= 585 NBsUse= 585 1.00D-06 EigRej= -1.00D+00 NBFU= 585 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= 603 603 603 603 603 MxSgAt= 45 MxSgA2= 45. 1 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 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 24 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 24 NMatS0= 24 NMatT0= 0 NMatD0= 24 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 2.41D-01 5.00D-02. AX will form 24 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 2.72D-02 3.08D-02. 132 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 8.06D-04 2.37D-03. 132 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 6.99D-06 2.22D-04. 132 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 6.17D-08 1.65D-05. 132 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 4.29D-10 1.14D-06. 125 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 2.73D-12 1.27D-07. 55 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 1.74D-14 1.03D-08. 14 vectors produced by pass 8 Test12= 3.69D-14 1.00D-09 XBig12= 1.14D-15 1.90D-09. 9 vectors produced by pass 9 Test12= 3.69D-14 1.00D-09 XBig12= 1.83D-15 2.50D-09. 9 vectors produced by pass 10 Test12= 3.69D-14 1.00D-09 XBig12= 3.78D-15 3.61D-09. 7 vectors produced by pass 11 Test12= 3.69D-14 1.00D-09 XBig12= 1.65D-15 2.55D-09. 7 vectors produced by pass 12 Test12= 3.69D-14 1.00D-09 XBig12= 2.61D-14 1.20D-08. 6 vectors produced by pass 13 Test12= 3.69D-14 1.00D-09 XBig12= 1.85D-15 2.15D-09. 6 vectors produced by pass 14 Test12= 3.69D-14 1.00D-09 XBig12= 5.96D-15 4.26D-09. 6 vectors produced by pass 15 Test12= 3.69D-14 1.00D-09 XBig12= 6.86D-15 5.16D-09. 5 vectors produced by pass 16 Test12= 3.69D-14 1.00D-09 XBig12= 1.63D-15 2.31D-09. 5 vectors produced by pass 17 Test12= 3.69D-14 1.00D-09 XBig12= 6.84D-15 5.54D-09. 5 vectors produced by pass 18 Test12= 3.69D-14 1.00D-09 XBig12= 4.17D-15 3.64D-09. 5 vectors produced by pass 19 Test12= 3.69D-14 1.00D-09 XBig12= 6.09D-15 5.23D-09. 5 vectors produced by pass 20 Test12= 3.69D-14 1.00D-09 XBig12= 2.70D-15 3.25D-09. 5 vectors produced by pass 21 Test12= 3.69D-14 1.00D-09 XBig12= 6.08D-15 3.84D-09. 5 vectors produced by pass 22 Test12= 3.69D-14 1.00D-09 XBig12= 6.25D-15 4.42D-09. 5 vectors produced by pass 23 Test12= 3.69D-14 1.00D-09 XBig12= 1.05D-14 5.61D-09. 5 vectors produced by pass 24 Test12= 3.69D-14 1.00D-09 XBig12= 2.46D-15 2.43D-09. 5 vectors produced by pass 25 Test12= 3.69D-14 1.00D-09 XBig12= 2.94D-15 3.58D-09. 4 vectors produced by pass 26 Test12= 3.69D-14 1.00D-09 XBig12= 2.94D-15 3.49D-09. 4 vectors produced by pass 27 Test12= 3.69D-14 1.00D-09 XBig12= 4.41D-15 4.84D-09. 4 vectors produced by pass 28 Test12= 3.69D-14 1.00D-09 XBig12= 1.86D-15 2.54D-09. 4 vectors produced by pass 29 Test12= 3.69D-14 1.00D-09 XBig12= 5.40D-15 4.04D-09. 4 vectors produced by pass 30 Test12= 3.69D-14 1.00D-09 XBig12= 3.53D-15 3.08D-09. 4 vectors produced by pass 31 Test12= 3.69D-14 1.00D-09 XBig12= 5.39D-15 5.08D-09. 2 vectors produced by pass 32 Test12= 3.69D-14 1.00D-09 XBig12= 1.48D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1115 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 190.613 -2.932 191.745 -2.705 -9.255 194.631 7.62277063e-01 4.22534467e-01 8.60202088e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 8 8 8 6 6 1 1 6 1 1 1 6 1 1 1 7 1 1 6 1 1 6 1 1 6 1 1 1 8 6 1 1 6 1 1 6 1 1 6 1 1 1 1 -0.001361810 0.009747356 0.005207209 -0.004945292 0.004027431 -0.005845899 -0.005161231 -0.010555087 0.000902788 0.022952285 -0.002304243 0.005302168 0.001857979 -0.027164494 -0.023643625 0.010085908 0.015083286 -0.004856939 -0.000294605 -0.005745336 0.006172045 0.003777986 0.005792313 -0.002293897 -0.000728783 0.000588611 0.000708393 -0.000188846 -0.005392299 -0.014868015 0.000318830 0.005992379 0.004166169 0.000569410 -0.000441376 0.005369552 -0.004440838 -0.002331317 0.005419881 -0.011376507 -0.003104037 0.002358619 0.004993025 -0.003252369 -0.001122722 0.002102279 0.002375926 -0.000256438 0.002034541 -0.001964794 -0.003895030 0.002038489 0.017813837 0.004142411 -0.001930261 0.005012474 -0.003242802 -0.018730931 0.001524895 0.007842002 0.006341989 0.001726551 -0.000961067 0.002710274 -0.000328230 -0.011409397 -0.011670308 -0.009926244 -0.002839319 -0.004021533 -0.005033360 -0.001994911 -0.004150478 0.001968921 0.007795579 0.007365282 0.009893077 0.003372071 0.004773895 -0.004571708 -0.000048629 -0.001546772 0.002446837 0.000127573 -0.001557169 -0.000219003 -0.000576621 -0.000427842 0.001024236 -0.001764645 -0.023764504 -0.007426508 0.026016873 -0.005586376 0.001252311 -0.007530054 0.008882938 -0.005202171 0.006201623 0.000387892 -0.006623312 -0.004595574 0.003256061 -0.000405219 0.001656507 0.005451084 0.004325911 0.002722333 0.007421558 0.004061719 -0.008373835 -0.000848743 -0.004189031 -0.001758843 -0.002992525 -0.000797613 0.006159284 -0.005223190 -0.002685439 -0.002797144 0.004887590 -0.002604530 -0.001147913 -0.001130983 0.000046733 0.000233192 0.000020212 0.001464724 -0.001076025 0.000844156 0.001768595 0.000565355 0.009005860 0.014329598 0.004457718 0.027164494 0.007257895 (Enter /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l716.exe) Closed 1 1 1 -867.282800000465 -867.282800823336 -0.000000822872 -867.282800854384 -0.000000031047 -867.282800871086 -0.000000016702 -867.282800871826 -0.000000000740 -867.282800871923 -0.000000000097 -867.282800871931 -0.000000000007 -867.282800871914 0.000000000017 -867.282800871904 0.000000000010 -867.282800872 9 8.636979847434e+02 -5.160579540505e+03 1.861032810810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104119545 LenY= 103755333 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 /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l716.exe) PT234164.700S Sat Nov 6 17:07:59 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 10 14 18 21 24 27 31 32 35 38 41 C C O O O C C C C N C C C O C C C C 0.029344 0.142276 -0.209593 0.120093 -0.115289 -1.108753 0.151268 0.227470 0.049870 0.484275 -0.077848 0.444015 -0.355329 0.188796 -0.191348 0.364766 0.103362 -0.247375 -0.00000 -19.31775 -19.25893 -19.21550 -19.19670 -14.51951 -10.46684 -10.39710 -10.37022 -10.34396 -10.31897 -10.29849 -10.28963 -10.28938 -10.28831 -10.27782 -10.27369 -10.27049 -10.26888 -1.25674 -1.16621 -1.13209 -1.07951 -1.05828 -0.91925 -0.90777 -0.89260 -0.85351 -0.81507 -0.80998 -0.79802 -0.75325 -0.73215 -0.72362 -0.70252 -0.69091 -0.67762 -0.64584 -0.61658 -0.60187 -0.58913 -0.57023 -0.56794 -0.55771 -0.55091 -0.53540 -0.53287 -0.52295 -0.51992 -0.51829 -0.50944 -0.49763 -0.49643 -0.49169 -0.48633 -0.47704 -0.47568 -0.46588 -0.45614 -0.45375 -0.45270 -0.44609 -0.44424 -0.44073 -0.43305 -0.41716 -0.40693 -0.40416 -0.40056 -0.38611 -0.34876 -0.33077 -0.32935 0.03480 0.04269 0.04746 0.05144 0.05849 0.05986 0.06271 0.06427 0.06891 0.07201 0.07667 0.07956 0.08446 0.08772 0.09326 0.09719 0.09924 0.10663 0.10729 0.11130 0.11208 0.12064 0.12222 0.12710 0.13196 0.13419 0.13876 0.13901 0.14595 0.14846 0.15462 0.15654 0.15993 0.16249 0.16428 0.16907 0.17105 0.17292 0.17686 0.17929 0.18158 0.18449 0.18584 0.18876 0.18949 0.19082 0.19257 0.19573 0.19790 0.20253 0.20729 0.20827 0.20926 0.21247 0.21372 0.21597 0.21775 0.22017 0.22398 0.22547 0.22807 0.22994 0.23261 0.23793 0.23961 0.24317 0.24707 0.24816 0.25122 0.25192 0.25395 0.25566 0.26001 0.26088 0.26281 0.26682 0.27007 0.27508 0.27882 0.28075 0.28233 0.28787 0.28983 0.29230 0.29472 0.29842 0.30744 0.31197 0.31280 0.31387 0.31538 0.32169 0.32415 0.32775 0.32887 0.33345 0.33743 0.33926 0.34216 0.34683 0.35651 0.35977 0.36112 0.36381 0.37123 0.37307 0.37595 0.38672 0.38821 0.39133 0.39483 0.39967 0.40291 0.40573 0.41079 0.41698 0.41957 0.42155 0.42597 0.42945 0.43841 0.44285 0.44963 0.45227 0.46342 0.46418 0.46696 0.47093 0.47538 0.48557 0.49051 0.49600 0.49907 0.50212 0.50742 0.51251 0.51559 0.51974 0.53155 0.53661 0.53970 0.55012 0.55494 0.56856 0.56930 0.57561 0.58606 0.58973 0.59515 0.60172 0.60683 0.61976 0.62784 0.64040 0.64216 0.64901 0.65292 0.66692 0.66920 0.67403 0.68064 0.68645 0.69131 0.70248 0.71249 0.71727 0.72407 0.72665 0.73414 0.73549 0.74059 0.74409 0.74956 0.75765 0.75902 0.76500 0.77335 0.77394 0.77929 0.78591 0.79429 0.79925 0.80026 0.80264 0.80645 0.81036 0.81517 0.82204 0.82611 0.82875 0.83501 0.84256 0.85221 0.85477 0.86034 0.86286 0.86390 0.86592 0.87620 0.87970 0.89363 0.90219 0.90381 0.90690 0.90990 0.92719 0.93743 0.94663 0.96415 0.96772 0.98461 0.99585 1.01458 1.03142 1.03840 1.06020 1.07097 1.08026 1.08734 1.10787 1.12082 1.12731 1.13054 1.15150 1.16488 1.17887 1.19205 1.21615 1.22540 1.24200 1.25552 1.27724 1.28435 1.29834 1.30483 1.31425 1.33112 1.33375 1.33986 1.34518 1.34706 1.36287 1.37309 1.38897 1.39304 1.40408 1.40715 1.42646 1.44093 1.45659 1.46524 1.48751 1.50003 1.51105 1.51492 1.53629 1.54032 1.55374 1.55576 1.56240 1.57639 1.58446 1.60713 1.61395 1.61918 1.62641 1.63370 1.64500 1.64686 1.64946 1.65529 1.66123 1.67380 1.67542 1.67916 1.68192 1.68475 1.69911 1.70260 1.70386 1.71280 1.71857 1.72154 1.72625 1.73267 1.73963 1.74809 1.75329 1.75743 1.76423 1.77083 1.78096 1.78478 1.78876 1.79731 1.80961 1.81562 1.82418 1.82834 1.83262 1.83929 1.84930 1.85411 1.85834 1.86532 1.87125 1.88042 1.88940 1.89619 1.90731 1.92291 1.93083 1.94278 1.94610 1.96111 1.96975 1.98063 1.99298 2.00501 2.00900 2.02041 2.03410 2.03656 2.04594 2.05961 2.07125 2.08080 2.08925 2.10027 2.12472 2.12723 2.14498 2.16155 2.17653 2.18625 2.18794 2.20291 2.20742 2.22554 2.24857 2.25628 2.26889 2.27360 2.29090 2.30151 2.31571 2.31754 2.33863 2.35185 2.36141 2.37347 2.38258 2.39368 2.41396 2.43437 2.44653 2.46600 2.47109 2.47819 2.49565 2.50266 2.51303 2.52484 2.54463 2.57307 2.57542 2.58045 2.59065 2.60657 2.61463 2.62219 2.62689 2.63237 2.63750 2.64688 2.65138 2.65692 2.65938 2.66718 2.67435 2.68075 2.68858 2.69355 2.70820 2.72013 2.72470 2.74230 2.75300 2.76086 2.76774 2.77397 2.78062 2.78932 2.80988 2.82811 2.83358 2.83626 2.83898 2.84857 2.85155 2.87098 2.87929 2.88921 2.90346 2.91743 2.92585 2.93613 2.93861 2.95668 2.97976 2.98158 2.99128 3.00549 3.01773 3.03236 3.04782 3.05481 3.06199 3.06763 3.09066 3.10726 3.12290 3.12780 3.15202 3.16001 3.18819 3.19238 3.19783 3.21716 3.24103 3.24977 3.28126 3.29411 3.29803 3.31800 3.33988 3.37293 3.40343 3.41994 3.44306 3.45390 3.48060 3.50424 3.54158 3.57496 3.58906 3.64838 3.66842 3.69759 3.72636 3.75975 3.84773 3.87700 3.88785 3.89217 3.89902 3.90093 3.91368 3.91652 3.91844 3.92942 3.94018 3.94972 3.95347 3.95572 3.96325 3.98567 4.00724 4.10584 4.15434 4.19599 4.23821 4.25649 4.26788 4.32851 4.35602 4.36707 4.39517 4.45343 4.47492 4.65497 4.81151 4.90790 5.22774 5.24972 5.30793 5.38201 5.40003 5.43384 5.50495 5.67530 5.79213 5.85342 6.00082 6.05041 23.89658 23.91505 24.00054 24.01514 24.02659 24.04234 24.07158 24.10130 24.10555 24.12149 24.12573 24.14045 24.14946 35.67993 50.06647 50.15799 50.20463 50.25047 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 C C O O O C C H H C H H H C H H H N H H C H H C H H C H H H O C H H C H H C H H C H H H H 0.124465 0.256154 -0.215912 0.117990 -0.037821 -1.321588 -0.445200 0.220817 0.216890 -0.389912 0.228505 0.209361 0.183753 -0.557987 0.197613 0.218381 0.175365 -0.170167 0.190492 0.658173 -0.525736 0.232124 0.232114 0.026359 0.129383 0.263864 -0.853672 0.180350 0.163327 0.152937 -0.362852 -0.395111 0.175658 0.162880 0.009671 0.162847 0.112545 -0.267099 0.145399 0.139710 -0.679248 0.164088 0.141039 0.153374 0.476676 -0.00000 2.53830699e-01 4.78688899e-01 8.09769762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6452 1.2167 2.0582 2.4765 -114.7599 -109.8050 -120.8183 6.5704 -11.5185 4.5092 0.3679 5.3227 -5.6906 6.5704 -11.5185 4.5092 3.7829 -1.8630 4.5045 -6.0856 -21.7672 26.1503 2.7985 -4.4756 3.4829 -7.9007 -4908.7574 -1800.8935 -951.5324 45.5156 -96.7424 14.4082 -6.4297 -32.5390 13.6650 -1089.1511 -1008.5479 -466.2913 31.3798 -14.9384 29.7275 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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