Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 96 97 457 (5D, 7F) def2SVP 126 126 C1[X(C18H19BIN4O)] C1[X(C18H19BIN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 425.9342699999999 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:2.0537,-1.6014,.7266;3.3016,-1.577,.7473;-.9305,-1.3993,.5446;1.3223,-2.1922,-.4011;1.2658,-1.0451,1.8351;-.1564,-.9502,1.8013;-.101,-2.1434,-.5179;1.9529,-.5678,2.9682;1.2398,-.0351,4.0203;-.1669,.0103,3.9111;-.8348,-.4167,2.8635;3.0435,-.637,2.9704;1.7356,.3448,4.9171;-.7599,.4271,4.737;.0003,-3.3321,-2.5073;1.4117,-3.4011,-2.4821;2.0675,-2.8249,-1.4168;-.7209,-2.7359,-1.5867;3.1557,-2.8361,-1.3175;-.5479,-3.7961,-3.3391;1.9533,-3.9038,-3.2874;-2.4916,-1.1205,.3981;-4.2684,-.4058,-.8174;-4.2398,.331,.3125;-5.0179,-.4088,-1.6075;-4.9481,1.084,.6533;-2.9659,.1746,.9056;-2.863,.2499,1.913;-3.0392,-1.0583,-.9531;-2.9209,-1.8989,-1.5049;1.6167,2.261,-1.1511;1.6937,3.6473,-1.7843;1.4109,4.4345,-1.0694;2.7313,3.8405,-2.1133;1.0367,3.7276,-2.6632;1.9879,1.1743,-2.1569;3.0332,1.3255,-2.4819;1.9147,.1715,-1.7123;1.3418,1.206,-3.0467;2.5076,2.1715,.0853;2.2177,2.9075,.8499;2.4796,1.1695,.5359;3.5527,2.3744,-.2109;-.4626,1.8899,-.5177; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=18_a_tBuI.log chk=18_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 31 31 31 31 32 32 32 36 36 36 40 40 40 2 4 5 42 42 6 7 22 7 17 38 6 8 42 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 32 36 40 44 33 34 35 37 38 39 41 42 43 1.2482 1.4683 1.4693 2.8098 2.8746 1.5428 1.5398 1.5925 1.4289 1.4097 2.7672 1.4258 1.4085 2.84 1.3686 1.3703 1.3781 1.0928 1.4117 1.0929 1.3137 1.0988 1.4133 1.3127 1.099 1.3773 1.0929 1.0928 1.4696 1.4593 1.3491 1.089 1.3983 1.0886 1.4139 1.0154 1.0125 1.526 1.5266 1.5266 2.2052 1.1003 1.1055 1.1002 1.105 1.0994 1.1001 1.1001 1.099 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 4 6 6 7 1 1 1 7 7 17 1 1 6 6 8 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 32 36 36 40 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 2 2 5 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 42 42 42 42 4 5 5 42 7 22 22 7 17 38 17 38 38 6 8 8 42 42 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 36 40 44 40 44 44 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 40 5 40 40 121.2338 121.0791 117.6864 114.8461 115.6227 121.0512 123.3165 123.0407 118.0761 85.0409 118.881 98.3565 85.9194 122.8357 118.267 118.8898 111.323 83.9912 120.0281 119.8003 120.1302 119.7849 120.2259 119.9775 119.5191 117.8402 122.6406 117.9728 121.7432 120.284 123.9044 119.4612 116.634 119.5786 123.9442 119.4092 116.6465 117.9595 120.2809 121.7589 119.56 117.7481 122.6918 119.6557 116.0322 117.4204 99.2687 128.5832 108.51 122.2307 128.7702 108.0628 122.1 104.0846 112.0413 119.9521 105.0652 115.1717 122.8958 111.1651 111.0963 108.6407 110.4868 107.3812 107.9239 111.551 109.2427 111.5696 108.0311 108.2608 108.0604 109.0496 111.5112 111.6863 107.8641 108.2877 108.3176 111.7074 111.7549 108.9067 108.5643 108.2196 107.5416 158.5572 48.9705 153.377 155.4206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 4 4 38 38 36 36 23 23 -1 -2 171.0371 estimate D2E/DX2|estimate D2E/DX2 175.556 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 5 5 5 42 42 42 2 2 4 4 4 7 7 22 22 6 6 22 22 6 6 7 7 1 1 17 17 38 38 1 1 7 7 38 38 1 1 1 7 7 7 17 17 17 1 1 8 8 42 42 1 1 6 6 42 42 6 6 8 8 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 36 36 36 40 40 40 44 44 44 32 32 32 40 40 40 44 44 44 32 32 32 36 36 36 44 44 44 31 31 31 41 41 41 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 4 4 4 4 4 4 4 4 4 5 5 5 5 42 6 6 6 6 7 7 7 7 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 8 8 8 8 8 8 42 42 42 42 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 7 17 38 7 17 38 7 17 38 6 8 6 8 40 5 11 5 11 4 18 4 18 27 29 27 29 3 18 3 18 3 18 16 19 16 19 16 19 31 37 39 31 37 39 31 37 39 3 11 3 11 3 11 9 12 9 12 9 12 2 40 2 40 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 1 2 5 1 2 5 1 2 5 -174.6885 4.7542 -77.9359 5.6197 -174.9376 102.3724 -81.1261 98.3166 15.6265 174.5429 -4.4497 -5.7648 175.2426 -10.3119 9.6309 -172.7038 -171.4646 6.2007 -9.7528 171.4933 171.3703 -7.3835 38.5206 155.6071 -142.6615 -25.575 2.3514 -178.8917 -177.087 1.6699 -87.1509 91.606 179.3552 -0.5235 -1.1783 178.943 -98.4772 81.6441 -47.4395 73.0593 -166.8731 75.3188 -164.1824 -44.1148 -165.8025 -45.3037 74.7639 -2.0585 -179.7161 176.928 -0.7295 81.9343 -95.7232 179.7033 -0.1777 0.67 -179.2109 111.741 -68.1399 -146.9792 14.2022 94.3089 -104.5098 -177.4682 0.1947 177.9225 -0.8289 -0.1064 179.9495 179.7686 -0.1755 -0.4616 179.7985 179.4833 -0.2566 0.4131 -179.8402 1.0001 -179.2989 -179.164 0.5369 -0.5243 179.6357 -0.0893 179.7832 -179.7855 0.0869 163.2012 -65.7336 36.4028 167.4681 -161.9179 59.6682 -36.0703 -174.4842 -1.3231 -169.5158 169.2813 1.0886 23.0429 157.3649 -165.6338 -31.3118 -24.5084 -150.7451 166.3467 40.11 179.0411 -61.5951 57.8168 -57.4794 61.8845 -178.7037 61.0927 -179.5434 -60.1316 62.1435 -178.849 -57.4978 -61.6837 57.3238 178.675 -179.1484 -60.141 61.2102 59.5554 -178.5869 -59.9212 -176.5778 -54.7201 63.9456 -59.4477 62.41 -178.9243 19.2143 83.2533 -63.8567 142.8637 -153.0973 59.7927 -100.26 -36.2209 176.6691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 483 A 457 A 800 483 2490.6214822987 44 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 Berny optimization. local minimum Step number 121 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00040 0.00083 0.00143 0.00161 0.00416 0.00441 0.00576 0.00604 0.00884 0.01014 0.01131 0.01224 0.01470 0.01491 0.01534 0.01563 0.01859 0.01988 0.02034 0.02071 0.02104 0.02107 0.02154 0.02198 0.02220 0.02280 0.02344 0.02416 0.02420 0.02465 0.02505 0.02670 0.02822 0.03394 0.03961 0.04526 0.05108 0.05341 0.05395 0.05675 0.05827 0.06038 0.06255 0.07005 0.07189 0.07499 0.08113 0.09470 0.10402 0.11090 0.11460 0.12310 0.13017 0.13390 0.13950 0.15071 0.15479 0.15769 0.15953 0.15985 0.16005 0.16034 0.16045 0.16088 0.16132 0.16416 0.16651 0.16776 0.17876 0.19268 0.20994 0.21526 0.21643 0.22368 0.22708 0.24429 0.25215 0.25277 0.26295 0.26550 0.27698 0.28985 0.29038 0.29687 0.30130 0.30593 0.32954 0.33108 0.33231 0.33549 0.33670 0.33689 0.33748 0.33838 0.33878 0.34056 0.34429 0.34456 0.34504 0.34578 0.34820 0.34863 0.34995 0.35413 0.36626 0.37669 0.40209 0.42279 0.42372 0.42724 0.42972 0.43949 0.44317 0.45296 0.46428 0.46771 0.48351 0.50293 0.51263 0.52776 0.59860 0.60948 0.62867 0.66709 0.70108 -8.22473670e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.31446 2.81516 2.81423 5.95142 7.57216 2.89627 2.89230 2.90766 2.67892 2.64639 6.52744 2.67845 2.64684 5.46687 2.58131 2.58387 2.61697 2.06413 2.65401 2.06199 2.49655 2.07153 2.65355 2.49754 2.07159 2.61805 2.06193 2.06428 2.53930 2.54162 2.58175 2.05041 2.59432 2.05059 2.59360 1.94698 1.94383 2.87893 2.87812 2.87700 4.20782 2.07718 2.08563 2.07736 2.08585 2.07426 2.07792 2.07703 2.07421 2.08532 2.10521 2.10687 2.07103 1.34831 2.07215 2.10168 2.10561 2.13228 2.07313 2.11102 2.07770 0.85665 1.70980 2.13154 2.07349 2.07795 1.16901 2.05792 2.07980 2.09383 2.10916 2.07945 2.09479 2.10838 2.07859 2.07030 2.13428 2.06477 2.12178 2.09662 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2.07515 2.16054 2.08907 2.03357 2.06424 2.09693 2.12201 2.07989 2.06945 2.13384 2.07560 2.21054 2.21601 1.85570 2.27668 1.86059 2.14591 2.27589 1.86148 2.14581 1.92366 2.04722 2.31082 1.92321 2.05235 2.30705 1.94874 1.94826 1.87111 1.94872 1.86777 1.87403 1.95159 1.89093 1.95290 1.88454 1.89592 1.88565 1.89491 1.95304 1.94897 1.87905 1.88721 1.89826 1.95270 1.94918 1.89567 1.89383 1.88784 1.88240 2.25628 0.62219 2.01923 2.48047 4.02114 2.67086 3.14016 -0.01458 -2.12507 -0.01451 3.11393 1.00345 -0.95115 2.17729 0.06681 3.13110 0.01152 0.00260 -3.11698 -1.76692 -0.00188 3.10988 -3.05113 0.06062 -0.00934 -3.11531 3.03970 -0.06627 -0.02267 3.06614 -3.07014 0.01867 0.01759 3.12328 -3.11082 -0.00513 -1.81512 1.29057 -3.12791 0.01086 0.00095 3.13972 -0.82363 2.31514 -0.25189 1.60396 -2.98959 1.75269 -2.67464 -0.98501 -2.41317 -0.55732 1.13232 0.00505 -3.10644 3.12458 0.01309 1.20034 -1.91115 3.11564 -0.02117 -0.00463 -3.14144 1.35337 -1.78344 -2.63084 2.70126 1.70008 0.74899 -3.12234 -0.01110 3.11138 0.00601 -0.00516 -3.14049 3.13147 -0.00386 0.00752 -3.13102 -3.14024 0.00440 0.00073 3.13936 -0.00131 -3.14079 3.13490 -0.00458 -0.00281 -3.13918 0.00215 -3.13652 -3.14159 0.00293 3.08170 -0.00857 -0.01596 -3.10623 -3.08227 0.02722 0.01521 3.12470 0.00147 -3.14053 3.14085 -0.00115 -0.00878 -3.11197 3.13081 0.02762 0.01072 3.09055 -3.13124 -0.05141 3.11128 -1.09709 0.97988 -0.97687 1.09795 -3.10826 1.07085 -3.13751 -1.06054 1.14060 -3.07112 -0.93849 -1.05419 1.01728 -3.13328 -3.10015 -1.02868 1.10395 0.96538 3.09217 -1.11725 -3.12275 -0.99596 1.07780 -1.08057 1.04622 3.11998 2.26715 2.34950 2.90397 -1.85565 -1.77331 -1.21884 0.18552 0.26787 0.82234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003334 0.000595 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.732700e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 31 31 31 31 32 32 32 36 36 36 40 40 40 2 4 5 42 42 6 7 22 7 17 38 6 8 42 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 32 36 40 44 33 34 35 37 38 39 41 42 43 1.2248 1.4897 1.4892 3.1494 4.007 1.5326 1.5305 1.5387 1.4176 1.4004 3.4542 1.4174 1.4006 2.8929 1.366 1.3673 1.3848 1.0923 1.4044 1.0912 1.3211 1.0962 1.4042 1.3216 1.0962 1.3854 1.0911 1.0924 1.3437 1.345 1.3662 1.085 1.3729 1.0851 1.3725 1.0303 1.0286 1.5235 1.523 1.5224 2.2267 1.0992 1.1037 1.0993 1.1038 1.0977 1.0996 1.0991 1.0976 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 4 6 6 7 1 1 1 7 7 17 1 1 6 6 8 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 32 36 36 40 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 2 2 5 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 42 42 42 42 4 5 5 42 7 22 22 7 17 38 17 38 38 6 8 8 42 42 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 36 40 44 40 44 44 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 40 5 40 40 120.6197 120.715 118.661 77.2526 118.7254 120.4176 120.6424 122.1706 118.7818 120.9524 119.0434 49.0825 97.9643 122.1283 118.8024 119.0575 66.9795 117.9104 119.1638 119.9676 120.8461 119.1439 120.0228 120.8013 119.0946 118.6196 122.2852 118.3024 121.5689 120.1277 123.7968 119.6743 116.5287 118.8978 123.7893 119.6949 116.5151 118.2726 120.1452 121.5821 119.1694 118.5704 122.26 118.9232 126.6553 126.9675 106.324 130.4441 106.6041 122.9516 130.3991 106.6547 122.9462 110.2174 117.2971 132.4003 110.1915 117.5906 132.1847 111.6549 111.627 107.2069 111.6525 107.0159 107.3737 111.8181 108.3423 111.8928 107.9759 108.6285 108.0396 108.5698 111.9015 111.6675 107.6623 108.1298 108.7613 111.8817 111.6784 108.6143 108.5086 108.1651 107.8543 129.2417 35.6289 115.6701 142.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 4 38 36 23 -1 230.393 -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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 2 2 5 5 5 42 42 42 2 2 4 4 4 7 7 22 22 6 6 22 22 6 6 7 7 1 1 17 17 38 38 1 1 7 7 38 38 1 1 1 7 7 7 17 17 17 1 1 8 8 42 42 1 1 6 6 42 42 6 6 8 8 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 36 36 36 40 40 40 44 44 44 32 32 32 40 40 40 44 44 44 32 32 32 36 36 36 44 44 44 31 31 31 41 41 41 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 40 40 40 40 40 40 40 40 4 4 4 4 4 4 4 4 4 5 5 5 5 42 6 6 6 6 7 7 7 7 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 8 8 8 8 8 8 42 42 42 42 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 7 17 38 7 17 38 7 17 38 6 8 6 8 40 5 11 5 11 4 18 4 18 27 29 27 29 3 18 3 18 3 18 16 19 16 19 16 19 31 37 39 31 37 39 31 37 39 3 11 3 11 3 11 9 12 9 12 9 12 2 40 2 40 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 1 2 5 1 2 5 1 2 179.9168 -0.8357 -121.7526 -0.8317 178.4157 57.4988 -54.4684 124.779 3.8622 179.3999 0.6613 0.1492 -178.5894 -101.2289 -0.1055 178.1828 -174.8173 3.4711 -0.5375 -178.4962 174.162 -3.7967 -1.2982 175.6812 -175.9079 1.0716 1.0093 178.9516 -178.2362 -0.2939 -103.9945 73.9478 -179.2167 0.622 0.0546 179.8934 -47.1965 132.6423 -14.4749 91.8466 -171.366 100.3835 -153.295 -56.5077 -138.3052 -31.9836 64.8037 0.2884 -177.9844 179.0239 0.751 68.7967 -109.4761 178.5122 -1.2131 -0.2657 -179.991 77.4981 -102.2272 -150.7272 154.8215 97.4273 42.9761 -178.8968 -0.6377 178.2681 0.3439 -0.2946 -179.9355 179.4202 -0.2207 0.4288 -179.3916 -179.925 0.2547 0.0446 179.8701 -0.0756 -179.9549 179.6179 -0.2614 -0.1602 -179.8626 0.1232 -179.7094 -179.9994 0.168 176.5717 -0.4905 -0.9139 -177.9761 -176.6035 1.5556 0.8718 179.0309 0.0834 -179.9377 179.9563 -0.0649 -0.5039 -178.3019 179.3808 1.5828 0.6135 177.0775 -179.4057 -2.9417 178.263 -62.8588 56.1429 -55.9711 62.9071 -178.0912 61.3545 -179.7673 -60.7655 65.3527 -175.9601 -53.7705 -60.3991 58.2881 -179.5223 -177.6232 -58.936 63.2536 55.3086 177.1642 -64.0174 -178.9242 -57.0686 61.7498 -61.9163 59.9393 178.7576 129.8384 134.5572 166.2835 -106.3817 -101.6629 -69.9367 10.5692 15.2879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0405660868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.9342699999999 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.9342699999999 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:-3.2954,.2438,-.6941;-4.2009,.5572,-1.4568;-1.0954,-.5037,1.1354;-2.7095,1.2453,.2402;-2.7463,-1.1405,-.6934;-1.6906,-1.5322,.1674;-1.6621,.9181,1.1378;-3.2746,-2.0765,-1.5915;-2.7474,-3.3568,-1.6175;-1.6939,-3.6611,-.74;-1.1794,-2.798,.1177;-4.0879,-1.7669,-2.2516;-3.1275,-4.1173,-2.3015;-1.253,-4.6647,-.7487;-1.6135,3.0946,1.9281;-2.6507,3.4984,1.0721;-3.201,2.5565,.2181;-1.1305,1.865,1.9685;-4.0069,2.8006,-.4778;-1.1569,3.8224,2.609;-3.0035,4.5308,1.0877;.1278,-.8618,1.9973;1.8804,-.6988,3.3648;1.8592,-1.9679,2.8593;2.573,-.2272,4.0542;2.5297,-2.8039,3.0294;.7685,-2.0426,2.0296;.4066,-2.7932,1.4237;.8022,-.0431,2.8242;.4633,.9236,2.9184;1.5517,1.321,-1.7224;2.3523,1.8834,-2.8902;2.6511,1.0966,-3.5972;1.7163,2.6046,-3.4319;3.2545,2.4123,-2.5516;1.176,2.4075,-.7234;.486,3.1144,-1.2159;.661,1.9963,.1543;2.058,2.97,-.3847;.3289,.55,-2.2001;.5979,-.2476,-2.9069;-.2209,.1022,-1.3622;-.3506,1.2509,-2.7146;2.8702,-.1198,-.653; 0.2111042 0.1396645 0.1304044 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 481 480 481 481 481 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 482 482 482 482 482 MxSgAt= 44 MxSgA2= 44. 1 0.7706 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C H H H C H H H C H H H I 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.01313 0.03708 0.05723 0.01296 0.01248 -0.02644 -0.02640 -0.01098 0.01238 -0.01096 0.01451 0.00051 -0.00097 0.00054 -0.01136 0.01295 -0.01146 0.01545 0.00054 0.00056 -0.00102 0.00519 -0.00192 0.00608 -0.00030 -0.00081 0.08168 0.00123 0.07612 -0.00028 0.00004 0.00001 0.00000 -0.00003 -0.00000 0.00062 0.00008 -0.00001 -0.00001 0.00011 -0.00001 0.00001 0.00006 0.00000 -14.75741 -22.48030 82.08716 14.56929 14.03305 -29.72212 -29.67448 -12.34100 13.92194 -12.32627 4.68891 2.26278 -4.34711 2.42156 -12.77231 14.56301 -12.88121 4.99139 2.39370 2.50902 -4.54069 5.83693 -2.15715 6.83890 -1.35649 -3.62561 26.39140 5.49166 24.59346 -1.24851 0.04904 0.01024 0.01361 -0.13910 -0.01191 0.70099 0.35987 -0.05973 -0.02799 0.12165 -0.03106 0.04860 0.28539 0.00005 -5.26581 -8.02153 29.29074 5.19868 5.00734 -10.60559 -10.58859 -4.40358 4.96769 -4.39832 1.67312 0.80741 -1.55116 0.86407 -4.55748 5.19644 -4.59634 1.78105 0.85413 0.89528 -1.62023 2.08276 -0.76973 2.44029 -0.48403 -1.29371 9.41711 1.95956 8.77556 -0.44550 0.01750 0.00365 0.00486 -0.04963 -0.00425 0.25013 0.12841 -0.02131 -0.00999 0.04341 -0.01108 0.01734 0.10183 0.00002 -4.92254 -7.49862 27.38133 4.85979 4.68092 -9.91423 -9.89834 -4.11651 4.64386 -4.11160 1.56405 0.75478 -1.45004 0.80775 -4.26038 4.85770 -4.29671 1.66495 0.79845 0.83692 -1.51461 1.94699 -0.71955 2.28121 -0.45248 -1.20937 8.80322 1.83182 8.20349 -0.41646 0.01636 0.00341 0.00454 -0.04640 -0.00397 0.23383 0.12004 -0.01992 -0.00934 0.04058 -0.01036 0.01621 0.09520 0.00002 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 0.014633 -0.169228 -0.071393 -0.039523 -0.037275 0.018943 0.016881 0.016400 -0.033418 0.019961 -0.051841 -0.001945 -0.003551 0.000103 0.022488 -0.033765 0.017378 -0.053733 -0.001631 0.001344 -0.001800 -0.062583 0.015096 0.004486 0.003050 0.004669 -0.080211 -0.011581 -0.109948 -0.011506 0.000521 -0.000139 -0.000285 -0.000160 -0.000341 -0.000346 0.000016 0.000038 -0.000264 -0.000131 -0.000171 0.000181 -0.000013 -0.002525 -0.010835 0.236691 0.108444 0.049593 0.054409 -0.025038 -0.025227 -0.027095 0.047656 -0.031071 0.071307 -0.001017 0.000668 -0.000993 -0.025878 0.040055 -0.023345 0.062800 -0.000752 -0.001204 -0.000392 0.087500 -0.009200 0.014449 -0.003443 -0.000619 0.147769 -0.008238 0.150735 0.008942 0.000439 0.000475 0.000729 0.000385 0.000448 0.000135 0.000002 -0.000170 -0.000128 0.001224 0.000949 0.001612 0.000662 0.005831 -0.003798 -0.067463 -0.037051 -0.010070 -0.017135 0.006096 0.008347 0.010694 -0.014238 0.011109 -0.019466 0.002962 0.002884 0.000890 0.003390 -0.006290 0.005967 -0.009067 0.002383 -0.000141 0.002192 -0.024916 -0.005896 -0.018934 0.000393 -0.004050 -0.067558 0.019819 -0.040787 0.002564 -0.000959 -0.000336 -0.000444 -0.000225 -0.000107 0.000210 -0.000019 0.000132 0.000392 -0.001093 -0.000778 -0.001793 -0.000649 -0.003305 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 0.004930 -0.111657 -0.067535 -0.007444 -0.008970 0.008034 0.012485 0.006711 -0.013079 0.008292 -0.006801 -0.000006 0.001106 0.001256 0.004520 -0.015581 0.006202 -0.004440 -0.000861 -0.001235 -0.002853 0.081498 0.016905 0.034319 0.001127 -0.003626 0.166967 0.002227 0.169960 -0.005045 0.000539 0.000391 0.000371 0.000337 0.000289 0.000754 0.000512 0.000850 0.000471 0.000941 0.000631 0.000911 0.000594 0.000932 -0.000759 0.061121 0.038040 0.002969 0.005877 -0.003359 -0.007137 -0.003447 0.008323 -0.000055 0.005152 0.000280 0.003443 0.002314 -0.007360 0.006807 -0.004642 -0.000504 -0.001265 -0.002459 -0.004171 -0.050926 -0.009264 -0.020574 0.003207 -0.003306 -0.098069 0.001953 -0.109980 -0.007992 -0.000439 -0.000232 -0.000096 -0.000159 -0.000209 -0.000763 -0.000445 -0.000839 -0.000584 -0.000062 0.000080 -0.000044 -0.000114 -0.000515 0.006238 -0.237871 -0.112130 -0.053194 -0.044543 0.022287 0.019893 0.023407 -0.038462 0.025574 -0.056450 0.002410 0.002105 0.001231 0.030448 -0.046575 0.027851 -0.067641 0.002577 0.000829 0.000945 -0.112986 -0.000697 -0.021420 0.000951 0.001286 -0.180592 0.007734 -0.227495 0.015513 -0.000778 -0.000467 -0.000344 -0.000390 -0.000652 -0.001412 -0.000720 -0.001818 -0.001002 -0.000244 0.000074 -0.000351 -0.000285 -0.002587 -0.1548 0.8624 -0.4819 -0.1101 0.4697 0.8759 0.9818 0.1886 0.0223 -0.0152 -4.0E-4 0.0156 -2.04 -0.048 2.088 -0.728 -0.017 0.745 -0.681 -0.016 0.697 1 C 13 0.972 0.2329 -0.0308 -0.0828 0.4622 0.8829 -0.2198 0.8557 -0.4685 -0.1979 -0.1977 0.3956 14.321 14.306 -28.627 5.11 5.105 -10.215 4.777 4.772 -9.549 2 O 17 -0.2575 0.3944 0.8821 0.9242 0.3671 0.1056 -0.2821 0.8425 -0.459 -0.0983 -0.0939 0.1921 -16.827 -16.072 32.899 -6.004 -5.735 11.739 -5.613 -5.361 10.974 3 B 11 0.5265 0.4587 0.7158 0.8476 -0.2184 -0.4836 -0.0655 0.8614 -0.5038 -0.042 -0.0393 0.0813 -5.632 -5.273 10.905 -2.01 -1.882 3.891 -1.879 -1.759 3.638 4 C 13 -0.6755 0.2616 0.6894 0.7315 0.3555 0.5819 -0.0928 0.8973 -0.4315 -0.0398 -0.037 0.0768 -5.341 -4.959 10.3 -1.906 -1.77 3.675 -1.781 -1.654 3.436 5 C 13 -0.1507 0.8775 -0.4552 -0.2527 0.411 0.8759 0.9557 0.2471 0.1598 -0.038 0.0175 0.0205 -5.096 2.351 2.745 -1.819 0.839 0.98 -1.7 0.784 0.916 6 C 13 -0.2519 0.8753 -0.4127 0.3125 0.4772 0.8213 0.9159 0.0779 -0.3938 -0.0382 0.0172 0.021 -5.126 2.307 2.819 -1.829 0.823 1.006 -1.71 0.769 0.94 7 C 13 -0.1342 0.8939 -0.4277 0.9898 0.1416 -0.0145 -0.0476 0.4253 0.9038 -0.0393 0.0174 0.0219 -5.274 2.336 2.938 -1.882 0.834 1.048 -1.759 0.779 0.98 8 C 13 0.8965 -0.0612 -0.4389 0.4171 0.4507 0.7892 -0.1495 0.8906 -0.4295 -0.0366 -0.0318 0.0684 -4.911 -4.268 9.179 -1.753 -1.523 3.275 -1.638 -1.424 3.062 9 C 13 -0.1171 0.9008 -0.418 0.8058 -0.1598 -0.5702 0.5805 0.4036 0.7072 -0.044 0.0184 0.0257 -5.907 2.463 3.443 -2.108 0.879 1.229 -1.97 0.822 1.149 10 C 13 0.9633 -0.0655 -0.2601 0.2625 0.4306 0.8635 -0.0554 0.9002 -0.432 -0.0528 -0.046 0.0988 -2.035 -1.776 3.811 -0.726 -0.634 1.36 -0.679 -0.592 1.271 11 N 14 0.4335 0.8077 -0.3997 0.9002 -0.4085 0.1509 0.0414 0.4252 0.9042 -0.0022 -0.0019 0.0041 -1.181 -1.011 2.192 -0.421 -0.361 0.782 -0.394 -0.337 0.731 12 H 1 0.9201 -0.0345 -0.3901 -0.1426 0.8982 -0.4157 0.3647 0.4382 0.8216 -0.0051 -5.0E-4 0.0055 -2.696 -0.257 2.953 -0.962 -0.092 1.054 -0.899 -0.086 0.985 13 H 1 0.7731 -0.4671 -0.4291 0.1741 0.8068 -0.5646 0.6099 0.3618 0.7051 -0.0019 -0.0016 0.0035 -1.035 -0.845 1.88 -0.369 -0.301 0.671 -0.345 -0.282 0.627 14 H 1 -0.1129 0.8377 -0.5343 0.6631 0.464 0.5874 0.74 -0.288 -0.6079 -0.0459 0.0191 0.0268 -6.16 2.567 3.593 -2.198 0.916 1.282 -2.055 0.856 1.199 15 C 13 0.7857 0.4241 0.4503 -0.5981 0.3351 0.728 -0.1578 0.8414 -0.5169 -0.0383 -0.0333 0.0716 -5.136 -4.471 9.607 -1.833 -1.595 3.428 -1.713 -1.491 3.205 16 C 13 -0.1305 0.8479 -0.5138 0.9776 0.1963 0.0756 -0.165 0.4924 0.8546 -0.0412 0.0183 0.0229 -5.525 2.451 3.075 -1.972 0.875 1.097 -1.843 0.818 1.026 17 C 13 0.8944 0.2473 0.3726 -0.4467 0.452 0.7721 -0.0225 0.8571 -0.5147 -0.0552 -0.0484 0.1035 -2.128 -1.865 3.993 -0.759 -0.666 1.425 -0.71 -0.622 1.332 18 N 14 0.4529 0.8264 -0.3346 0.8552 -0.2966 0.425 -0.2519 0.4787 0.8411 -0.0023 -0.002 0.0042 -1.21 -1.046 2.256 -0.432 -0.373 0.805 -0.404 -0.349 0.753 19 H 1 0.6293 0.198 0.7515 0.1087 0.935 -0.3374 0.7695 -0.2941 -0.5669 -0.002 -0.0016 0.0036 -1.057 -0.879 1.935 -0.377 -0.313 0.691 -0.353 -0.293 0.646 20 H 1 0.8203 0.4009 0.4078 -0.1477 0.8375 -0.5261 -0.5525 0.3713 0.7462 -0.0053 -5.0E-4 0.0058 -2.811 -0.258 3.068 -1.003 -0.092 1.095 -0.938 -0.086 1.023 21 H 1 0.9322 -0.2482 0.2634 -0.0871 0.5525 0.8289 0.3513 0.7957 -0.4934 -0.0987 -0.0949 0.1935 -13.241 -12.731 25.972 -4.725 -4.543 9.267 -4.417 -4.247 8.663 22 C 13 -0.4879 0.8193 -0.3011 0.0869 0.3888 0.9172 0.8686 0.4213 -0.2608 -0.019 -0.0071 0.0261 -2.551 -0.949 3.5 -0.91 -0.338 1.249 -0.851 -0.316 1.167 23 C 13 0.4138 0.1132 0.9033 -0.6726 0.7067 0.2195 0.6136 0.6984 -0.3686 -0.031 -0.0249 0.0559 -4.166 -3.336 7.502 -1.486 -1.19 2.677 -1.389 -1.113 2.502 24 C 13 -0.0884 0.9833 -0.1593 -0.5679 0.0816 0.819 0.8183 0.1629 0.5512 -0.0037 -0.0017 0.0054 -1.973 -0.926 2.9 -0.704 -0.33 1.035 -0.658 -0.309 0.967 25 H 1 0.3121 -0.0197 0.9498 0.409 0.9052 -0.1156 0.8575 -0.4246 -0.2906 -0.0052 -0.0024 0.0076 -2.755 -1.292 4.047 -0.983 -0.461 1.444 -0.919 -0.431 1.35 26 H 1 0.6009 0.1314 0.7885 0.6808 -0.6009 -0.4188 0.4188 0.7884 -0.4505 -0.1724 -0.1673 0.3396 -6.649 -6.451 13.099 -2.372 -2.302 4.674 -2.218 -2.152 4.369 27 N 14 0.8397 -0.5375 0.0771 0.5381 0.8047 -0.251 0.0729 0.2523 0.9649 -0.0128 -0.0092 0.022 -6.844 -4.888 11.732 -2.442 -1.744 4.186 -2.283 -1.63 3.913 28 H 1 0.7193 -0.5927 -0.3623 0.5823 0.2301 0.7797 0.3788 0.7719 -0.5107 -0.1946 -0.1901 0.3847 -7.505 -7.33 14.835 -2.678 -2.616 5.294 -2.503 -2.445 4.948 29 N 14 0.8511 -0.1453 0.5046 0.4632 0.6601 -0.5913 -0.2472 0.737 0.6291 -0.0154 -0.0085 0.0239 -8.208 -4.532 12.739 -2.929 -1.617 4.546 -2.738 -1.512 4.249 30 H 1 0.1104 0.3723 0.9215 0.7622 -0.6267 0.1619 0.6378 0.6846 -0.353 -0.0013 -0.0 0.0013 -0.178 -0.002 0.18 -0.064 -0.001 0.064 -0.059 -0.001 0.06 31 C 13 0.1869 0.3451 0.9198 0.8956 -0.4446 -0.0152 0.4037 0.8266 -0.3921 -6.0E-4 -3.0E-4 9.0E-4 -0.075 -0.044 0.119 -0.027 -0.016 0.043 -0.025 -0.015 0.04 32 C 13 -0.0328 0.2707 0.9621 0.954 -0.2786 0.1109 0.2981 0.9215 -0.2491 -5.0E-4 -4.0E-4 9.0E-4 -0.287 -0.216 0.503 -0.102 -0.077 0.179 -0.096 -0.072 0.168 33 H 1 -0.0365 0.4502 0.8922 0.922 -0.3292 0.2039 0.3855 0.83 -0.4031 -4.0E-4 -3.0E-4 7.0E-4 -0.222 -0.168 0.39 -0.079 -0.06 0.139 -0.074 -0.056 0.13 34 H 1 0.1372 0.5172 0.8448 0.9555 -0.294 0.0248 0.2612 0.8038 -0.5345 -5.0E-4 -4.0E-4 0.001 -0.288 -0.232 0.52 -0.103 -0.083 0.186 -0.096 -0.077 0.174 35 H 1 -0.0166 0.7207 0.6931 0.9133 -0.2712 0.3038 -0.4069 -0.638 0.6537 -0.0012 -8.0E-4 0.0021 -0.166 -0.11 0.277 -0.059 -0.039 0.099 -0.056 -0.037 0.092 36 C 13 -0.0979 0.7306 0.6758 0.8477 -0.2945 0.4412 0.5214 0.6161 -0.5904 -7.0E-4 -4.0E-4 0.0011 -0.391 -0.21 0.6 -0.139 -0.075 0.214 -0.13 -0.07 0.2 37 H 1 -0.0383 0.7437 0.6674 0.8922 -0.2753 0.358 -0.45 -0.6092 0.653 -0.0018 -6.0E-4 0.0024 -0.984 -0.299 1.284 -0.351 -0.107 0.458 -0.328 -0.1 0.428 38 H 1 -0.0416 0.7995 0.5992 0.9183 -0.2057 0.3383 -0.3937 -0.5643 0.7256 -9.0E-4 -6.0E-4 0.0015 -0.482 -0.312 0.794 -0.172 -0.111 0.283 -0.161 -0.104 0.265 39 H 1 -0.0579 0.1265 0.9903 0.8899 -0.443 0.1086 0.4524 0.8876 -0.0869 -0.0011 -6.0E-4 0.0017 -0.15 -0.081 0.232 -0.054 -0.029 0.083 -0.05 -0.027 0.077 40 C 13 -0.1353 0.0068 0.9908 0.9017 -0.4135 0.126 0.4106 0.9105 0.0498 -8.0E-4 -4.0E-4 0.0012 -0.42 -0.24 0.66 -0.15 -0.086 0.236 -0.14 -0.08 0.22 41 H 1 -0.0275 0.1085 0.9937 0.9016 -0.4266 0.0716 0.4317 0.8979 -0.0861 -0.0018 -3.0E-4 0.0021 -0.976 -0.135 1.112 -0.348 -0.048 0.397 -0.326 -0.045 0.371 42 H 1 -0.0208 0.212 0.9771 0.8712 -0.4755 0.1217 0.4904 0.8538 -0.1748 -7.0E-4 -4.0E-4 0.0011 -0.378 -0.189 0.566 -0.135 -0.067 0.202 -0.126 -0.063 0.189 43 H 1 -1.15064809e+00 1.45942487e-01 -4.41911691e-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 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 6 6 1 1 7 1 7 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 0.036251640 0.000782371 0.002358765 -0.035872369 -0.000508716 -0.001228212 -0.030251690 -0.011189230 0.009713498 -0.012496478 -0.007533776 -0.017222220 -0.012088866 0.008270004 0.014643717 0.009219826 0.006508753 0.015375591 0.010171288 -0.011523482 -0.013857090 0.000706847 -0.003080603 -0.006754263 -0.007393660 0.001557236 0.002623578 0.009214001 0.002228515 0.006390033 -0.001124800 -0.004620587 -0.013697514 -0.000375245 0.000369753 0.000725021 -0.000587727 -0.000443268 -0.000936266 0.000781305 -0.000481136 -0.001096521 0.010735701 -0.004139692 -0.005792430 -0.008371065 -0.001660448 -0.003320340 0.000187537 0.004157179 0.007028033 -0.002338270 0.009258189 0.012662393 -0.000325902 -0.000363895 -0.000678627 0.000756007 0.000676001 0.001074109 -0.000671666 0.000512943 0.000868264 0.057817543 0.087866795 -0.063264942 0.007909931 0.006925193 -0.017579824 0.014693880 0.018688320 0.000874906 0.000572963 -0.000929500 0.001156166 0.000098754 -0.001747774 0.000733374 -0.035877756 -0.077654897 0.000507151 0.006374992 0.006435693 0.005744320 -0.024567075 -0.028355138 0.071861167 0.005680620 -0.002423986 -0.007577308 0.006091555 -0.000663722 -0.001530933 -0.002125713 0.000626555 0.000236616 0.000324655 -0.000167334 -0.000298148 -0.001118409 -0.000925188 0.000674774 0.000417063 0.000072652 0.000137778 -0.000919057 -0.000554771 -0.000464854 -0.001042964 0.000181066 0.000442345 0.000286190 0.000182334 -0.000406416 0.000462176 0.000010006 0.000046316 -0.000759185 0.000128508 0.001029038 0.000428387 -0.000179038 -0.000196207 0.000128527 0.000575592 0.000062021 -0.001210357 -0.000066307 -0.000035812 0.000206866 0.003198832 -0.001031047 0.087866795 0.016682176 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7743 0.7748 0.7782 0.7782 0.7780 0.7786 0.7784 0.7786 0.7785 0.7786 0.7786 0.7787 0.7787 0.7787 0.7787 0.7788 0.7789 0.7790 0.7790 0.7791 0.7792 0.7795 0.7792 0.7795 0.7793 0.7804 0.7797 0.7799 0.7798 0.7799 0.7800 0.7800 0.7800 0.7800 0.7801 0.7801 0.7801 0.7801 0.7801 0.7801 0.7801 0.7801 0.7801 0.7800 0.7799 0.7799 0.7797 0.7798 0.7779 0.7801 0.7798 0.7798 0.7798 0.7799 0.7801 0.7802 0.7802 0.7803 0.7801 0.7802 0.7803 0.7803 0.7801 0.7803 0.7802 0.7802 0.7803 0.7804 0.7804 0.7805 0.7805 0.7804 0.7803 0.7802 0.7802 0.7803 0.7803 0.7805 0.7805 0.7804 0.7804 0.7804 0.7804 0.7803 0.7804 0.7804 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 0.7803 open 1 1 1 -1313.22117451941 -1313.22118685065 -0.000012331237 -1313.22118771729 -0.000000866639 -1313.22118775872 -0.000000041434 -1313.22118777900 -0.000000020276 -1313.22118778082 -0.000000001818 -1313.22118778136 -0.000000000544 -1313.22118778144 -0.000000000075 -1313.22118778144 -0.000000000008 -1313.22118778 9 0.7803 1.118141505231e+03 -7.920079332111e+03 3.022621316429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385518 LenY= 1572151746 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7803 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C H H H C H H H C H H H I 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.01838 0.05624 0.04165 0.01941 0.01887 -0.03341 -0.03302 -0.01762 0.02022 -0.01698 0.02387 0.00083 -0.00161 0.00078 -0.01734 0.02090 -0.01815 0.02424 0.00084 0.00080 -0.00167 -0.03358 -0.00050 -0.00101 -0.00036 -0.00033 0.02375 -0.00124 0.02323 -0.00123 0.00024 0.00037 0.00000 -0.00001 0.00001 -0.00009 -0.00000 0.00003 0.00001 0.00278 -0.00001 -0.00014 0.00006 0.00000 -20.66570 -34.09524 59.73847 21.82481 21.21236 -37.56193 -37.12129 -19.81357 22.73130 -19.08522 7.71137 3.69343 -7.20495 3.49306 -19.49676 23.49576 -20.40098 7.83196 3.77393 3.56034 -7.45546 -37.74794 -0.56589 -1.13787 -1.62851 -1.48240 7.67266 -5.54165 7.50592 -5.51109 0.27117 0.41637 0.00669 -0.03793 0.02676 -0.09704 -0.00564 0.13844 0.02996 3.12960 -0.04903 -0.63869 0.28918 0.00046 -7.37404 -12.16603 21.31617 7.78763 7.56910 -13.40303 -13.24580 -7.06998 8.11109 -6.81008 2.75161 1.31791 -2.57091 1.24641 -6.95693 8.38387 -7.27958 2.79464 1.34663 1.27042 -2.66029 -13.46940 -0.20192 -0.40602 -0.58109 -0.52896 2.73780 -1.97740 2.67830 -1.96649 0.09676 0.14857 0.00239 -0.01353 0.00955 -0.03463 -0.00201 0.04940 0.01069 1.11672 -0.01749 -0.22790 0.10318 0.00016 -6.89334 -11.37295 19.92661 7.27997 7.07568 -12.52931 -12.38233 -6.60910 7.58235 -6.36614 2.57224 1.23200 -2.40331 1.16516 -6.50342 7.83734 -6.80504 2.61246 1.25885 1.18760 -2.48687 -12.59136 -0.18876 -0.37955 -0.54321 -0.49448 2.55932 -1.84849 2.50371 -1.83830 0.09045 0.13888 0.00223 -0.01265 0.00893 -0.03237 -0.00188 0.04618 0.00999 1.04392 -0.01635 -0.21304 0.09646 0.00015 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 0.005157 0.106786 0.025710 0.025543 0.022902 -0.003670 -0.002893 -0.012752 0.016828 -0.010191 0.020451 -0.003221 -0.003027 -0.000403 -0.012016 0.020397 -0.014142 0.020700 -0.003280 -0.000538 -0.003259 -0.000054 0.001413 0.001708 0.000776 0.000635 -0.000035 -0.002973 -0.001026 -0.003127 0.000622 0.000225 0.000184 -0.000030 0.000254 0.000146 -0.000271 -0.000188 0.000358 -0.001801 -0.000442 -0.002553 -0.000248 0.001437 -0.005642 -0.238573 -0.095327 -0.051219 -0.048012 0.012436 0.007488 0.027020 -0.041957 0.022344 -0.059497 0.004562 0.001181 -0.000617 0.030093 -0.045841 0.030434 -0.065985 0.005867 0.002451 0.007853 0.007328 -0.010078 -0.007920 -0.001441 0.000882 -0.061470 0.003314 -0.068209 0.006622 -0.000798 -0.000345 -0.000444 -0.000162 -0.000194 0.000402 0.000699 0.001939 0.000288 -0.003021 -0.001108 -0.005379 -0.001030 -0.001323 0.000485 0.131787 0.069618 0.025676 0.025110 -0.008766 -0.004595 -0.014269 0.025129 -0.012153 0.039046 -0.001341 0.001846 0.001020 -0.018076 0.025444 -0.016292 0.045285 -0.002586 -0.001913 -0.004594 -0.007274 0.008665 0.006212 0.000665 -0.001517 0.061505 -0.000341 0.069234 -0.003495 0.000176 0.000120 0.000261 0.000192 -0.000060 -0.000548 -0.000428 -0.001751 -0.000647 0.004821 0.001550 0.007932 0.001278 -0.000114 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 -0.004815 0.155193 0.066215 0.030232 0.034326 -0.007367 -0.005123 -0.017385 0.035378 -0.015591 0.048704 0.000848 0.005486 0.001644 -0.018949 0.026742 -0.015035 0.041613 -0.000572 -0.002813 -0.003780 -0.007668 0.005019 0.004746 0.001542 -0.002617 0.044860 0.002232 0.041770 -0.003175 0.001086 0.000451 0.000214 0.000399 0.000406 0.001652 0.000993 0.003167 0.001155 0.001980 -0.000077 0.000940 0.000218 0.000477 0.011802 -0.418749 -0.170640 -0.088722 -0.083745 0.017096 0.014392 0.041954 -0.078129 0.045426 -0.115427 0.000240 -0.000132 0.002407 0.045193 -0.085147 0.044076 -0.120053 -0.000324 0.000667 -0.003977 0.020081 -0.013598 -0.011889 0.002332 0.000627 -0.111956 0.002739 -0.110542 0.000436 -0.001552 -0.000712 -0.000666 -0.000545 -0.000492 -0.001077 -0.000649 -0.001288 -0.000472 -0.004648 -0.001619 -0.004149 -0.001090 -0.001549 -0.002962 -0.158986 -0.075758 -0.032204 -0.033191 0.006721 0.008681 0.021011 -0.031947 0.022298 -0.049811 0.003890 0.005945 0.002184 0.014587 -0.029647 0.018185 -0.044192 0.002646 -0.001025 -0.000742 0.006152 -0.007271 -0.007648 0.001214 -0.001029 -0.064448 0.005005 -0.055449 0.001680 -0.000929 -0.000468 -0.000259 -0.000531 -0.000339 -0.001269 -0.001136 -0.001553 -0.000564 -0.004387 0.000113 -0.003488 -0.001618 -0.000642 -0.6576 -0.2917 0.6946 -0.0056 0.9239 0.3827 0.7533 -0.2477 0.6092 -0.0094 -0.0068 0.0163 -1.267 -0.918 2.185 -0.452 -0.327 0.78 -0.423 -0.306 0.729 1 C 13 0.7391 -0.2598 0.6214 0.0205 0.9309 0.3648 -0.6732 -0.2569 0.6934 -0.2998 -0.2975 0.5973 21.695 21.524 -43.219 7.741 7.68 -15.421 7.237 7.18 -14.416 2 O 17 0.2213 0.8273 0.5163 0.7412 -0.4868 0.4623 -0.6338 -0.2804 0.7209 -0.1249 -0.1242 0.2491 -21.384 -21.266 42.65 -7.63 -7.588 15.219 -7.133 -7.093 14.226 3 B 11 0.4712 0.5723 0.6711 -0.5563 0.7833 -0.2775 -0.6845 -0.2426 0.6875 -0.0641 -0.0613 0.1254 -8.6 -8.223 16.823 -3.069 -2.934 6.003 -2.869 -2.743 5.612 4 C 13 -0.479 0.8682 -0.1297 0.5585 0.4154 0.718 -0.6772 -0.2715 0.6838 -0.062 -0.0592 0.1212 -8.319 -7.948 16.267 -2.968 -2.836 5.804 -2.775 -2.651 5.426 5 C 13 -0.6383 -0.2494 0.7283 0.6829 0.2532 0.6853 -0.3552 0.9347 0.0087 -0.0261 0.0108 0.0153 -3.496 1.443 2.053 -1.247 0.515 0.732 -1.166 0.481 0.685 6 C 13 -0.6329 -0.3225 0.7039 0.6868 -0.6535 0.3181 0.3574 0.6848 0.6351 -0.0215 0.0086 0.0129 -2.887 1.16 1.726 -1.03 0.414 0.616 -0.963 0.387 0.576 7 C 13 -0.666 -0.2873 0.6884 0.7458 -0.274 0.6071 0.0142 0.9178 0.3968 -0.0636 0.0278 0.0358 -8.537 3.729 4.809 -3.046 1.331 1.716 -2.848 1.244 1.604 8 C 13 0.6721 -0.6383 0.3754 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:2.2292,-1.9377,1.137;3.3929,-2.2486,1.3585;-.5743,-1.171,.5911;1.6019,-2.2357,-.1809;1.4181,-1.2394,2.1725;.0732,-.8548,1.9438;.2577,-1.8922,-.472;2.0141,-.9311,3.4019;1.275,-.2542,4.3577;-.0478,.1015,4.0476;-.6339,-.1791,2.8974;3.0509,-1.2307,3.5705;1.6993,.0073,5.3283;-.6499,.6466,4.7838;.4655,-2.7527,-2.6123;1.8022,-3.1282,-2.4025;2.3726,-2.8621,-1.1683;-.2835,-2.1599,-1.6988;3.4079,-3.1218,-.9363;-.0072,-2.9464,-3.5822;2.3664,-3.6144,-3.1998;-1.9903,-.6633,.2676;-3.8594,-.1475,-.8319;-3.9494,.3864,.4224;-4.5555,-.1124,-1.6634;-4.7394,.9706,.8831;-2.7924,.0475,1.0782;-2.4339,.2746,2.017;-2.6493,-.7924,-.8978;-2.1785,-1.3019,-1.6573;1.0356,2.2363,-1.4831;1.762,3.4458,-2.0578;1.8565,4.2545,-1.3193;2.7786,3.1328,-2.3522;1.2562,3.8421,-2.9497;.8692,1.1348,-2.5217;1.8688,.7532,-2.7925;.2845,.2909,-2.1334;.3863,1.5086,-3.4361;1.7147,1.721,-.2217;1.8197,2.5085,.5379;1.1641,.881,.221;2.724,1.3619,-.4866;-1.0092,2.9066,-.9108; Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 126 C1[X(C18H19BIN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 425.9342699999999 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:2.2292,-1.9377,1.137;3.3929,-2.2486,1.3585;-.5743,-1.171,.5911;1.6019,-2.2357,-.1809;1.4181,-1.2394,2.1725;.0732,-.8548,1.9438;.2577,-1.8922,-.472;2.0141,-.9311,3.4019;1.275,-.2542,4.3577;-.0478,.1015,4.0476;-.6339,-.1791,2.8974;3.0509,-1.2307,3.5705;1.6993,.0073,5.3283;-.6499,.6466,4.7838;.4655,-2.7527,-2.6123;1.8022,-3.1282,-2.4025;2.3726,-2.8621,-1.1683;-.2835,-2.1599,-1.6988;3.4079,-3.1218,-.9363;-.0072,-2.9464,-3.5822;2.3664,-3.6144,-3.1998;-1.9903,-.6633,.2676;-3.8594,-.1475,-.8319;-3.9494,.3864,.4224;-4.5555,-.1124,-1.6634;-4.7394,.9706,.8831;-2.7924,.0475,1.0782;-2.4339,.2746,2.017;-2.6493,-.7924,-.8978;-2.1785,-1.3019,-1.6573;1.0356,2.2363,-1.4831;1.762,3.4458,-2.0578;1.8565,4.2545,-1.3193;2.7786,3.1328,-2.3522;1.2562,3.8421,-2.9497;.8692,1.1348,-2.5217;1.8688,.7532,-2.7925;.2845,.2909,-2.1334;.3863,1.5086,-3.4361;1.7147,1.721,-.2217;1.8197,2.5085,.5379;1.1641,.881,.221;2.724,1.3619,-.4866;-1.0092,2.9066,-.9108; coments 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_a_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 31 31 31 31 32 32 32 36 36 36 40 40 40 2 4 5 42 42 6 7 22 7 17 38 6 8 42 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 32 36 40 44 33 34 35 37 38 39 41 42 43 1.2248 1.4897 1.4892 3.1494 4.007 1.5326 1.5305 1.5387 1.4176 1.4004 3.4542 1.4174 1.4006 2.8929 1.366 1.3673 1.3848 1.0923 1.4044 1.0912 1.3211 1.0962 1.4042 1.3216 1.0962 1.3854 1.0911 1.0924 1.3437 1.345 1.3662 1.085 1.3729 1.0851 1.3725 1.0303 1.0286 1.5235 1.523 1.5224 2.2267 1.0992 1.1037 1.0993 1.1038 1.0977 1.0996 1.0991 1.0976 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 4 6 6 7 1 1 1 7 7 17 1 1 6 6 8 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 32 36 36 40 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 2 2 5 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 42 42 42 42 4 5 5 42 7 22 22 7 17 38 17 38 38 6 8 8 42 42 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 36 40 44 40 44 44 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 40 5 40 40 120.6197 120.715 118.661 77.2526 118.7254 120.4176 120.6424 122.1706 118.7818 120.9524 119.0434 49.0825 97.9643 122.1283 118.8024 119.0575 66.9795 117.9104 119.1638 119.9676 120.8461 119.1439 120.0228 120.8013 119.0946 118.6196 122.2852 118.3024 121.5689 120.1277 123.7968 119.6743 116.5287 118.8978 123.7893 119.6949 116.5151 118.2726 120.1452 121.5821 119.1694 118.5704 122.26 118.9232 126.6553 126.9675 106.324 130.4441 106.6041 122.9516 130.3991 106.6547 122.9462 110.2174 117.2971 132.4003 110.1915 117.5906 132.1847 111.6549 111.627 107.2069 111.6525 107.0159 107.3737 111.8181 108.3423 111.8928 107.9759 108.6285 108.0396 108.5698 111.9015 111.6675 107.6623 108.1298 108.7613 111.8817 111.6784 108.6143 108.5086 108.1651 107.8543 129.2417 35.6289 115.6701 142.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 4 4 38 38 36 36 23 23 -1 -2 230.393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 153.0222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 5 5 5 42 42 42 2 2 4 4 4 7 7 22 22 6 6 22 22 6 6 7 7 1 1 17 17 38 38 1 1 7 7 38 38 1 1 1 7 7 7 17 17 17 1 1 8 8 42 42 1 1 6 6 42 42 6 6 8 8 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 36 36 36 40 40 40 44 44 44 32 32 32 40 40 40 44 44 44 32 32 32 36 36 36 44 44 44 31 31 31 41 41 41 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 4 4 4 4 4 4 4 4 4 5 5 5 5 42 6 6 6 6 7 7 7 7 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 8 8 8 8 8 8 42 42 42 42 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 7 17 38 7 17 38 7 17 38 6 8 6 8 40 5 11 5 11 4 18 4 18 27 29 27 29 3 18 3 18 3 18 16 19 16 19 16 19 31 37 39 31 37 39 31 37 39 3 11 3 11 3 11 9 12 9 12 9 12 2 40 2 40 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 1 2 5 1 2 5 1 2 5 179.9168 -0.8357 -121.7526 -0.8317 178.4157 57.4988 -54.4684 124.779 3.8622 179.3999 0.6613 0.1492 -178.5894 -101.2289 -0.1055 178.1828 -174.8173 3.4711 -0.5375 -178.4962 174.162 -3.7967 -1.2982 175.6812 -175.9079 1.0716 1.0093 178.9516 -178.2362 -0.2939 -103.9945 73.9478 -179.2167 0.622 0.0546 179.8934 -47.1965 132.6423 -14.4749 91.8466 -171.366 100.3835 -153.295 -56.5077 -138.3052 -31.9836 64.8037 0.2884 -177.9844 179.0239 0.751 68.7967 -109.4761 178.5122 -1.2131 -0.2657 -179.991 77.4981 -102.2272 -150.7272 154.8215 97.4273 42.9761 -178.8968 -0.6377 178.2681 0.3439 -0.2946 -179.9355 179.4202 -0.2207 0.4288 -179.3916 -179.925 0.2547 0.0446 179.8701 -0.0756 -179.9549 179.6179 -0.2614 -0.1602 -179.8626 0.1232 -179.7094 -179.9994 0.168 176.5717 -0.4905 -0.9139 -177.9761 -176.6035 1.5556 0.8718 179.0309 0.0834 -179.9377 179.9563 -0.0649 -0.5039 -178.3019 179.3808 1.5828 0.6135 177.0775 -179.4057 -2.9417 178.263 -62.8588 56.1429 -55.9711 62.9071 -178.0912 61.3545 -179.7673 -60.7655 65.3527 -175.9601 -53.7705 -60.3991 58.2881 -179.5223 -177.6232 -58.936 63.2536 55.3086 177.1642 -64.0174 -178.9242 -57.0686 61.7498 -61.9163 59.9393 178.7576 129.8384 134.5572 166.2835 -106.3817 -101.6629 -69.9367 10.5692 15.2879 47.0142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00027 0.00076 0.00151 0.00193 0.00393 0.00410 0.00498 0.00590 0.00875 0.00920 0.00996 0.01170 0.01184 0.01309 0.01355 0.01535 0.01595 0.01622 0.01739 0.01865 0.01918 0.02049 0.02223 0.02262 0.02320 0.02441 0.02445 0.02681 0.02847 0.02857 0.02913 0.03207 0.03304 0.03683 0.03943 0.03946 0.04389 0.04526 0.04604 0.05295 0.05332 0.05565 0.05750 0.06061 0.06287 0.06469 0.06968 0.08441 0.08950 0.09075 0.09425 0.09749 0.10245 0.10455 0.10577 0.10644 0.10943 0.11579 0.11714 0.12326 0.12482 0.12656 0.13183 0.13293 0.13538 0.13956 0.14247 0.14961 0.15094 0.15797 0.17606 0.18420 0.19126 0.19617 0.20333 0.21363 0.22315 0.23613 0.23918 0.24714 0.25020 0.25514 0.26705 0.27480 0.28411 0.29101 0.31276 0.32130 0.32208 0.33652 0.33692 0.33724 0.33882 0.34404 0.34638 0.34777 0.34815 0.34856 0.35355 0.35456 0.35488 0.36613 0.36685 0.36705 0.36775 0.36863 0.38429 0.38582 0.39963 0.40076 0.42223 0.43945 0.44305 0.44552 0.45450 0.46087 0.47192 0.49468 0.50649 0.51145 0.53454 0.57458 0.58139 0.59144 0.61536 Angle between quadratic step and forces= 85.78 degrees. 1 2 0.00073589 0.00000055 0.00000033 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.31446 2.81516 2.81423 5.95142 7.57216 2.89627 2.89230 2.90766 2.67892 2.64639 6.52744 2.67845 2.64684 5.46687 2.58131 2.58387 2.61697 2.06413 2.65401 2.06199 2.49655 2.07153 2.65355 2.49754 2.07159 2.61805 2.06193 2.06428 2.53930 2.54162 2.58175 2.05041 2.59432 2.05059 2.59360 1.94698 1.94383 2.87893 2.87812 2.87700 4.20782 2.07718 2.08563 2.07736 2.08585 2.07426 2.07792 2.07703 2.07421 2.08532 2.10521 2.10687 2.07103 1.34831 2.07215 2.10168 2.10561 2.13228 2.07313 2.11102 2.07770 0.85665 1.70980 2.13154 2.07349 2.07795 1.16901 2.05792 2.07980 2.09383 2.10916 2.07945 2.09479 2.10838 2.07859 2.07030 2.13428 2.06477 2.12178 2.09662 2.16066 2.08871 2.03381 2.07516 2.16053 2.08907 2.03357 2.06425 2.09693 2.12201 2.07990 2.06944 2.13384 2.07560 2.21055 2.21600 1.85570 2.27668 1.86059 2.14591 2.27589 1.86148 2.14582 1.92366 2.04722 2.31082 1.92321 2.05234 2.30706 1.94875 1.94826 1.87111 1.94870 1.86778 1.87402 1.95159 1.89093 1.95290 1.88453 1.89592 1.88565 1.89490 1.95305 1.94897 1.87906 1.88722 1.89824 1.95270 1.94916 1.89568 1.89383 1.88784 1.88241 2.25569 0.62184 2.01882 2.47993 4.02112 2.67074 3.14014 -0.01459 -2.12498 -0.01452 3.11394 1.00354 -0.95065 2.17781 0.06741 3.13112 0.01154 0.00260 -3.11697 -1.76678 -0.00184 3.10988 -3.05114 0.06058 -0.00938 -3.11535 3.03970 -0.06626 -0.02266 3.06622 -3.07017 0.01870 0.01762 3.12329 -3.11081 -0.00513 -1.81505 1.29063 -3.12792 0.01086 0.00095 3.13973 -0.82373 2.31504 -0.25263 1.60303 -2.99090 1.75202 -2.67550 -0.98624 -2.41388 -0.55822 1.13104 0.00503 -3.10641 3.12456 0.01311 1.20073 -1.91072 3.11563 -0.02117 -0.00464 -3.14144 1.35260 -1.78420 -2.63069 2.70214 1.70043 0.75007 -3.12234 -0.01113 3.11137 0.00600 -0.00514 -3.14047 3.13147 -0.00385 0.00748 -3.13097 -3.14028 0.00445 0.00078 3.13932 -0.00132 -3.14081 3.13492 -0.00456 -0.00280 -3.13919 0.00215 -3.13652 -3.14158 0.00293 3.08176 -0.00856 -0.01595 -3.10627 -3.08231 0.02715 0.01522 3.12468 0.00146 -3.14051 3.14083 -0.00113 -0.00879 -3.11195 3.13079 0.02763 0.01071 3.09058 -3.13122 -0.05134 3.11128 -1.09709 0.97988 -0.97688 1.09794 -3.10828 1.07084 -3.13753 -1.06056 1.14062 -3.07108 -0.93847 -1.05416 1.01732 -3.13325 -3.10011 -1.02863 1.10398 0.96532 3.09210 -1.11732 -3.12282 -0.99603 1.07774 -1.08064 1.04614 3.11991 2.26611 2.34847 2.90219 -1.85671 -1.77435 -1.22062 0.18447 0.26683 0.82055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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0.00012 0.00011 0.00010 0.00012 0.00011 0.00011 0.00013 0.00011 0.00122 0.00123 0.00204 0.00123 0.00124 0.00206 0.00123 0.00124 0.00205 2.31446 2.81516 2.81422 5.94898 7.56921 2.89627 2.89230 2.90765 2.67892 2.64638 6.52841 2.67845 2.64684 5.46628 2.58130 2.58387 2.61697 2.06413 2.65401 2.06199 2.49655 2.07153 2.65355 2.49754 2.07159 2.61805 2.06193 2.06429 2.53929 2.54162 2.58174 2.05041 2.59432 2.05059 2.59360 1.94698 1.94383 2.87893 2.87812 2.87700 4.20779 2.07718 2.08563 2.07735 2.08585 2.07426 2.07791 2.07703 2.07420 2.08532 2.10520 2.10688 2.07103 1.34813 2.07215 2.10167 2.10562 2.13228 2.07313 2.11110 2.07771 0.85642 1.70991 2.13154 2.07350 2.07795 1.16965 2.05811 2.07980 2.09383 2.10917 2.07945 2.09480 2.10838 2.07859 2.07030 2.13428 2.06477 2.12177 2.09663 2.16066 2.08871 2.03381 2.07515 2.16054 2.08907 2.03357 2.06424 2.09693 2.12201 2.07989 2.06944 2.13385 2.07560 2.21055 2.21600 1.85570 2.27668 1.86059 2.14591 2.27589 1.86148 2.14581 1.92366 2.04722 2.31082 1.92321 2.05234 2.30706 1.94875 1.94825 1.87111 1.94872 1.86777 1.87404 1.95159 1.89093 1.95290 1.88454 1.89592 1.88565 1.89492 1.95304 1.94897 1.87904 1.88721 1.89826 1.95270 1.94918 1.89567 1.89383 1.88784 1.88239 2.25642 0.62221 2.01937 2.48064 4.02131 2.67104 3.14013 -0.01460 -2.12525 -0.01453 3.11393 1.00328 -0.95124 2.17722 0.06657 3.13111 0.01152 0.00260 -3.11700 -1.76682 -0.00187 3.10990 -3.05115 0.06062 -0.00937 -3.11534 3.03970 -0.06627 -0.02266 3.06616 -3.07016 0.01866 0.01762 3.12330 -3.11081 -0.00512 -1.81506 1.29062 -3.12793 0.01085 0.00095 3.13973 -0.82353 2.31525 -0.25159 1.60428 -2.98934 1.75293 -2.67438 -0.98481 -2.41293 -0.55706 1.13251 0.00506 -3.10644 3.12460 0.01310 1.20028 -1.91123 3.11564 -0.02116 -0.00464 -3.14144 1.35346 -1.78335 -2.63086 2.70122 1.70005 0.74894 -3.12236 -0.01110 3.11137 0.00600 -0.00515 -3.14048 3.13147 -0.00386 0.00751 -3.13101 -3.14025 0.00442 0.00074 3.13935 -0.00131 -3.14080 3.13492 -0.00457 -0.00280 -3.13918 0.00214 -3.13653 -3.14159 0.00293 3.08172 -0.00857 -0.01595 -3.10623 -3.08228 0.02723 0.01520 3.12472 0.00148 -3.14052 3.14085 -0.00115 -0.00878 -3.11200 3.13080 0.02758 0.01072 3.09055 -3.13124 -0.05141 3.11130 -1.09707 0.97990 -0.97685 1.09796 -3.10825 1.07087 -3.13749 -1.06052 1.14063 -3.07109 -0.93846 -1.05415 1.01732 -3.13324 -3.10011 -1.02865 1.10398 0.96542 3.09222 -1.11721 -3.12271 -0.99591 1.07784 -1.08054 1.04626 3.12002 2.26732 2.34969 2.90423 -1.85548 -1.77311 -1.21857 0.18569 0.26806 0.82260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004137 0.000736 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.808089e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 31 31 31 31 32 32 32 36 36 36 40 40 40 2 4 5 42 42 6 7 22 7 17 38 6 8 42 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 32 36 40 44 33 34 35 37 38 39 41 42 43 1.2248 1.4897 1.4892 3.1494 4.007 1.5326 1.5305 1.5387 1.4176 1.4004 3.4542 1.4174 1.4006 2.8929 1.366 1.3673 1.3848 1.0923 1.4044 1.0912 1.3211 1.0962 1.4042 1.3216 1.0962 1.3854 1.0911 1.0924 1.3437 1.345 1.3662 1.085 1.3729 1.0851 1.3725 1.0303 1.0286 1.5235 1.523 1.5224 2.2267 1.0992 1.1037 1.0993 1.1038 1.0977 1.0996 1.0991 1.0976 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 4 4 6 6 7 1 1 1 7 7 17 1 1 6 6 8 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 32 32 32 36 36 40 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 2 2 5 1 1 1 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 42 42 42 42 4 5 5 42 7 22 22 7 17 38 17 38 38 6 8 8 42 42 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 36 40 44 40 44 44 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 40 5 40 40 120.6197 120.715 118.661 77.2526 118.7254 120.4176 120.6424 122.1706 118.7818 120.9524 119.0434 49.0825 97.9643 122.1283 118.8024 119.0575 66.9795 117.9104 119.1638 119.9676 120.8461 119.1439 120.0228 120.8013 119.0946 118.6196 122.2852 118.3024 121.5689 120.1277 123.7968 119.6743 116.5287 118.8978 123.7893 119.6949 116.5151 118.2726 120.1452 121.5821 119.1694 118.5704 122.26 118.9232 126.6553 126.9675 106.324 130.4441 106.6041 122.9516 130.3991 106.6547 122.9462 110.2174 117.2971 132.4003 110.1915 117.5906 132.1847 111.6549 111.627 107.2069 111.6525 107.0159 107.3737 111.8181 108.3423 111.8928 107.9759 108.6285 108.0396 108.5698 111.9015 111.6675 107.6623 108.1298 108.7613 111.8817 111.6784 108.6143 108.5086 108.1651 107.8543 129.2417 35.6289 115.6701 142.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 4 38 36 23 -1 230.393 -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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 2 2 5 5 5 42 42 42 2 2 4 4 4 7 7 22 22 6 6 22 22 6 6 7 7 1 1 17 17 38 38 1 1 7 7 38 38 1 1 1 7 7 7 17 17 17 1 1 8 8 42 42 1 1 6 6 42 42 6 6 8 8 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 36 36 36 40 40 40 44 44 44 32 32 32 40 40 40 44 44 44 32 32 32 36 36 36 44 44 44 31 31 31 41 41 41 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 40 40 40 40 40 40 40 40 4 4 4 4 4 4 4 4 4 5 5 5 5 42 6 6 6 6 7 7 7 7 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 8 8 8 8 8 8 42 42 42 42 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 7 17 38 7 17 38 7 17 38 6 8 6 8 40 5 11 5 11 4 18 4 18 27 29 27 29 3 18 3 18 3 18 16 19 16 19 16 19 31 37 39 31 37 39 31 37 39 3 11 3 11 3 11 9 12 9 12 9 12 2 40 2 40 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 1 2 5 1 2 5 1 2 179.9168 -0.8357 -121.7526 -0.8317 178.4157 57.4988 -54.4684 124.779 3.8622 179.3999 0.6613 0.1492 -178.5894 -101.2289 -0.1055 178.1828 -174.8173 3.4711 -0.5375 -178.4962 174.162 -3.7967 -1.2982 175.6812 -175.9079 1.0716 1.0093 178.9516 -178.2362 -0.2939 -103.9945 73.9478 -179.2167 0.622 0.0546 179.8934 -47.1965 132.6423 -14.4749 91.8466 -171.366 100.3835 -153.295 -56.5077 -138.3052 -31.9836 64.8037 0.2884 -177.9844 179.0239 0.751 68.7967 -109.4761 178.5122 -1.2131 -0.2657 -179.991 77.4981 -102.2272 -150.7272 154.8215 97.4273 42.9761 -178.8968 -0.6377 178.2681 0.3439 -0.2946 -179.9355 179.4202 -0.2207 0.4288 -179.3916 -179.925 0.2547 0.0446 179.8701 -0.0756 -179.9549 179.6179 -0.2614 -0.1602 -179.8626 0.1232 -179.7094 -179.9994 0.168 176.5717 -0.4905 -0.9139 -177.9761 -176.6035 1.5556 0.8718 179.0309 0.0834 -179.9377 179.9563 -0.0649 -0.5039 -178.3019 179.3808 1.5828 0.6135 177.0775 -179.4057 -2.9417 178.263 -62.8588 56.1429 -55.9711 62.9071 -178.0912 61.3545 -179.7673 -60.7655 65.3527 -175.9601 -53.7705 -60.3991 58.2881 -179.5223 -177.6232 -58.936 63.2536 55.3086 177.1642 -64.0174 -178.9242 -57.0686 61.7498 -61.9163 59.9393 178.7576 129.8384 134.5572 166.2835 -106.3817 -101.6629 -69.9367 10.5692 15.2879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 483 A 457 A 457 800 483 97 96 2466.1364674638 44 44 44 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 Grimme-D2 -0.0411447942 0.000000 1.224760 0.000000 2.957251 4.181991 0.000000 1.489721 2.361764 2.542741 0.000000 1.489226 2.362425 2.544624 2.562264 0.000000 2.543983 3.647712 1.532639 2.959451 1.417374 0.000000 2.545154 3.647971 1.530537 1.417623 2.960777 2.635589 0.000000 2.487875 2.795090 3.828606 3.835242 1.400647 2.428822 4.360773 0.000000 3.757287 4.178258 4.295049 4.963078 2.401236 2.762587 5.200362 1.384839 0.000000 4.220750 4.959105 3.720771 5.105387 2.731828 2.314165 4.949288 2.394685 1.404442 0.000000 3.793249 4.781845 2.511243 4.324869 2.420788 1.365969 3.883612 2.798548 2.404572 1.321115 0.000000 2.664031 2.458859 4.692805 4.145248 2.149544 3.413821 4.957987 1.092289 2.174117 3.406481 3.890557 0.000000 4.650912 4.869965 5.385084 5.949176 3.404782 3.852621 6.271401 2.165775 1.091159 2.168287 3.374635 2.539525 0.000000 5.316689 6.038164 4.570370 6.166636 3.827871 3.292859 5.907038 3.390533 2.167604 1.096208 2.059295 4.323462 2.494844 0.000000 4.222756 4.958936 3.720824 2.733118 5.107984 4.951110 2.316095 6.472022 7.448324 7.263899 6.179666 6.872215 8.496638 8.215930 0.000000 3.758627 4.177209 4.294157 2.402442 4.964412 5.200730 2.764024 6.209929 7.364564 7.446952 6.536050 6.390307 8.343072 8.479658 1.404197 0.000000 2.487837 2.793236 3.826152 1.400408 3.834719 4.359059 2.428655 4.974353 6.208190 6.468916 5.724242 5.057431 7.133896 7.541487 2.394590 1.385411 0.000000 3.795353 4.782387 2.511237 2.421641 4.327804 3.885763 1.367325 5.727718 6.537710 6.179923 5.017127 6.304550 7.616382 7.073582 1.321643 2.404731 2.798088 0.000000 2.662730 2.455374 4.690105 2.148860 4.143393 4.955285 3.413481 5.055918 6.387357 6.868144 6.300245 4.900508 7.208049 7.961595 3.406356 2.174445 1.092371 3.890187 0.000000 5.318798 6.038079 4.570599 3.829196 6.169445 5.909147 3.294668 7.544899 8.481366 8.216216 7.073619 7.965977 9.541191 9.127628 1.096240 2.167632 3.390785 2.059637 4.323749 0.000000 4.651702 4.868051 5.384170 3.405728 5.949971 6.271456 3.854058 7.134978 8.342532 8.494839 7.614410 7.210291 9.289316 9.539045 2.168225 1.091126 2.166400 3.374980 2.539930 2.495229 0.000000 4.492666 5.716865 1.538666 3.946847 3.946871 2.665408 2.666572 5.092278 5.249626 4.318247 2.998378 6.053509 6.298768 4.889684 4.323201 5.252417 5.092279 3.003305 6.052683 4.895553 6.301822 0.000000 6.644676 7.861827 3.723456 5.883003 6.170109 4.865162 4.485917 7.282663 7.301033 6.196796 4.930770 8.264757 8.298907 6.516726 5.353612 6.588202 6.805839 4.193834 7.853122 5.498876 7.509106 2.228966 0.000000 6.639824 7.856827 3.720943 6.169017 5.875055 4.476234 4.867415 6.795375 6.572028 5.333512 4.175910 7.844104 7.491359 5.475073 6.209256 7.308455 7.283614 4.941918 8.263471 6.533478 8.307646 2.228005 1.366202 0.000000 7.563449 8.767715 4.696106 6.679780 7.188064 5.915070 5.268163 8.335950 8.382660 7.278873 6.015389 9.300640 9.382032 7.576097 5.751651 7.075379 7.470212 4.737444 8.544103 5.692132 7.908016 3.257684 1.085032 2.228689 0.000000 7.555378 8.759225 4.692509 7.185020 6.667940 5.255315 5.916287 7.454604 7.053125 5.725504 4.715378 8.529759 7.883281 5.660835 7.291847 8.389698 8.335337 6.026713 9.297168 7.594449 9.390664 3.256670 2.228375 1.085128 2.773350 0.000000 5.400039 6.603676 2.577168 5.109606 4.536690 3.126478 3.932979 5.427676 5.233517 4.043929 2.831949 6.479900 6.183918 4.322126 5.663417 6.581033 6.339496 4.344997 7.248921 6.200031 7.637020 1.343738 2.196590 1.372476 3.263565 2.163590 0.000000 5.235714 6.383701 2.753356 5.236425 4.141724 2.750684 4.258488 4.812080 4.417479 3.137959 2.054472 5.895909 5.302795 3.313012 6.245093 7.003932 6.564073 4.935439 7.374597 6.900393 8.085956 2.033956 3.213515 2.202776 4.265807 2.661923 1.030298 0.000000 5.408400 6.612031 2.581745 4.546310 5.115616 3.935738 3.137004 6.344573 6.580978 5.658977 4.340649 7.255970 7.636379 6.192649 4.059994 5.247373 5.438319 2.847519 6.489767 4.338928 6.198342 1.344966 1.372853 2.196170 2.163906 3.263201 2.151861 3.111453 0.000000 5.257363 6.405629 2.765136 4.164476 5.254220 4.270598 2.772760 6.581149 7.014595 6.249500 4.938828 7.394704 8.096360 6.900856 3.163423 4.442546 4.835859 2.080589 5.919481 3.335291 5.327550 2.036795 2.199864 3.211246 2.658024 4.263352 3.111418 4.006444 1.028632 0.000000 5.070626 5.809128 4.301545 4.691999 5.058666 4.714263 4.321040 5.903623 6.354059 6.026561 5.273524 6.451351 7.197519 6.681475 5.146851 5.496411 5.280140 4.594895 5.885241 5.688106 6.240931 4.541857 5.483351 5.648319 6.067066 6.367975 5.099446 5.304333 4.805610 4.783267 0.000000 6.277477 6.837952 5.812883 5.985623 6.321805 6.112277 5.768146 7.002084 7.421964 7.192757 6.590505 7.430254 8.147547 7.775667 6.356871 6.583142 6.399475 5.978039 6.862957 6.805497 7.177495 6.030927 6.783408 6.937733 7.261368 7.552730 6.490426 6.653276 6.226372 6.182951 1.523463 0.000000 6.671994 7.198757 6.244556 6.594205 6.524461 6.319275 6.407472 7.014658 7.272913 7.048262 6.606098 7.444769 7.890216 7.519854 7.259990 7.461916 7.136857 6.772617 7.547406 7.774810 8.106560 6.442151 7.230957 7.190635 7.765474 7.690319 6.712649 6.736351 6.778756 6.875282 2.184933 1.099198 0.000000 6.179496 6.565573 6.199001 5.909319 6.437435 6.455677 5.927950 7.085865 7.665176 7.624616 7.083263 7.361570 8.362078 8.298129 6.329111 6.336901 6.124156 6.149509 6.443685 6.799362 6.812786 6.634488 7.558747 7.778688 8.049548 8.465377 7.233458 7.377623 6.854548 6.687508 2.144126 1.103669 1.781886 0.000000 7.145169 7.760367 6.404576 6.687674 7.217004 6.885229 6.325927 7.981279 8.377224 8.040822 7.343804 8.453839 9.133915 8.582082 6.650573 7.013006 7.026059 6.321321 7.561717 6.933991 7.542858 6.417867 6.824260 7.100091 7.146185 7.673483 6.856661 7.142245 6.398560 6.318851 2.185931 1.099290 1.785674 1.782680 0.000000 4.967443 5.733478 4.133946 4.168472 5.289008 4.953013 3.706407 6.377124 7.029885 6.712979 5.775124 6.889851 7.973899 7.477721 3.909462 4.365535 4.479616 3.586205 5.203607 4.306908 5.025621 4.380610 5.182539 5.696206 5.631972 6.563168 5.248648 5.678883 4.327888 3.996622 1.523035 2.520520 3.486102 2.768897 2.768083 0.000000 4.776151 5.344617 4.595665 3.978055 5.368929 5.314378 3.870173 6.421002 7.245200 7.133441 6.285570 6.769150 8.156829 7.984797 3.780586 3.901463 3.995227 3.783464 4.563968 4.222560 4.414663 5.124808 6.121069 6.657529 6.579961 7.564784 6.099796 6.471023 5.137312 4.678972 2.146789 2.793139 3.798672 2.585445 3.153017 1.103786 0.000000 4.409506 5.320249 3.208941 3.454171 4.708259 4.240344 2.743452 5.926598 6.588780 6.192831 5.135481 6.519407 7.599972 6.989095 3.086353 3.750473 3.902936 2.553010 4.778675 3.558733 4.552287 3.442341 4.365476 4.946429 4.879411 5.899159 4.454267 4.961396 3.362588 2.971503 2.184410 3.484580 4.340990 3.787514 3.771139 1.097651 1.777182 0.000000 6.015502 6.793016 4.931661 5.108192 6.330313 5.884464 4.513045 7.440462 8.039910 7.627221 6.633451 7.981001 8.988518 8.329712 4.340956 4.957140 5.309551 4.113989 6.067970 4.474814 5.497482 4.907421 5.248837 5.911530 5.494670 6.724384 5.711205 6.262003 4.577399 4.200165 2.182979 2.746802 3.765898 3.088053 2.537360 1.099586 1.784032 1.786143 0.000000 3.936586 4.590361 3.776762 3.958547 3.818957 3.744160 3.903946 4.500415 5.006527 4.894504 4.342284 4.987846 5.808603 5.639251 5.223957 5.317739 4.725845 4.608312 5.179822 6.003623 6.145015 4.433034 5.910538 5.854824 6.690001 6.590869 4.980418 4.931005 5.081245 5.133862 1.522440 2.519611 2.764687 2.768406 3.485880 2.519638 2.751346 2.783086 3.484586 0.000000 4.504992 5.077261 4.390022 4.803281 4.108535 4.042068 4.777597 4.480063 4.745501 4.647464 4.337120 4.969312 5.405447 5.252947 6.279919 6.357525 5.662126 5.587497 6.032904 7.075944 7.194424 4.964801 6.417329 6.148101 7.235875 6.745791 5.255422 5.026980 5.738343 5.943360 2.184758 2.760356 2.549377 3.108370 3.776176 3.485882 3.765039 3.796091 4.341302 1.099119 0.000000 3.149355 4.007013 2.714722 3.172893 2.892942 2.677884 2.998751 3.758233 4.291020 4.088906 3.394085 4.386148 5.209083 4.915778 4.660425 4.833595 4.171499 3.876684 4.732528 5.521421 5.775547 3.512480 5.234684 5.141362 6.103453 5.941197 4.133206 4.066790 4.312072 4.412083 2.181094 3.482617 3.772604 3.781354 4.339346 2.770155 3.097517 2.581720 3.791230 1.097622 1.782914 0.000000 3.710561 4.109509 4.296007 3.780929 3.942513 4.224615 4.083124 4.569740 5.308340 5.461739 5.010178 4.825847 6.057946 6.298618 5.152595 4.968022 4.293047 4.787236 4.557818 5.966907 5.679222 5.186032 6.762996 6.805331 7.519936 7.598111 5.882745 5.835569 5.803616 5.700952 2.146639 2.781465 3.132559 2.572823 3.791111 2.762845 2.533616 3.132120 3.766389 1.103505 1.783826 1.779107 0.000000 6.176395 7.148783 4.367104 5.813268 5.708609 4.844428 4.982556 6.516743 6.554796 5.777447 4.915816 7.326929 7.393869 6.137232 6.090790 6.822614 6.691846 5.178556 7.473550 6.511456 7.691462 3.885288 4.178192 4.095594 4.717767 4.569507 3.912860 4.186793 4.046369 4.431303 2.226680 3.047305 3.193148 4.059118 3.188139 3.043450 4.057286 3.163916 3.206091 3.049664 3.203093 3.179216 4.062363 0.000000 C18H19BIN4O(2) 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 0 425.9342699999999 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:-3.2954,.2438,-.6941;-4.2009,.5572,-1.4568;-1.0954,-.5037,1.1354;-2.7095,1.2453,.2402;-2.7463,-1.1405,-.6934;-1.6906,-1.5322,.1674;-1.6621,.9181,1.1378;-3.2746,-2.0765,-1.5915;-2.7474,-3.3568,-1.6175;-1.6939,-3.6611,-.74;-1.1794,-2.798,.1177;-4.0879,-1.7669,-2.2516;-3.1275,-4.1173,-2.3015;-1.253,-4.6647,-.7487;-1.6135,3.0946,1.9281;-2.6507,3.4984,1.0721;-3.201,2.5565,.2181;-1.1305,1.865,1.9685;-4.0069,2.8006,-.4778;-1.1569,3.8224,2.609;-3.0035,4.5308,1.0877;.1278,-.8618,1.9973;1.8804,-.6988,3.3648;1.8592,-1.9679,2.8593;2.573,-.2272,4.0542;2.5297,-2.8039,3.0294;.7685,-2.0426,2.0296;.4066,-2.7932,1.4237;.8022,-.0431,2.8242;.4633,.9236,2.9184;1.5517,1.321,-1.7224;2.3523,1.8834,-2.8902;2.6511,1.0966,-3.5972;1.7163,2.6046,-3.4319;3.2545,2.4123,-2.5516;1.176,2.4075,-.7234;.486,3.1144,-1.2159;.661,1.9963,.1543;2.058,2.97,-.3847;.3289,.55,-2.2001;.5979,-.2476,-2.9069;-.2209,.1022,-1.3622;-.3506,1.2509,-2.7146;2.8702,-.1198,-.653; 0.2111042 0.1396645 0.1304044 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 482 482 482 482 482 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1313.22118778147 -1313.22118778 1 0.7803 1.118141506023e+03 -7.920079346254e+03 3.022621329780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385518 LenY= 1572151746 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7803 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 13253 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 3.57D+02 8.35D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 4.08D+01 1.32D+00. 132 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 1.22D+00 1.71D-01. 132 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 3.78D-02 4.18D-02. 132 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 5.73D-04 2.90D-03. 132 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 5.12D-06 2.01D-04. 132 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 4.05D-08 1.64D-05. 88 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 3.27D-10 1.26D-06. 31 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 2.88D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 2.77D-14 8.08D-09. 1 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 3.99D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1047 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.819 -33.985 317.464 79.300 24.142 236.898 299.572 -44.781 356.453 91.467 21.613 277.525 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C H H H C H H H C H H H I 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.01838 0.05625 0.04165 0.01941 0.01887 -0.03341 -0.03302 -0.01762 0.02022 -0.01698 0.02387 0.00083 -0.00161 0.00078 -0.01734 0.02090 -0.01815 0.02424 0.00084 0.00080 -0.00167 -0.03358 -0.00050 -0.00101 -0.00036 -0.00033 0.02375 -0.00124 0.02323 -0.00123 0.00024 0.00037 0.00000 -0.00001 0.00001 -0.00009 -0.00000 0.00003 0.00001 0.00278 -0.00001 -0.00014 0.00006 0.00000 -20.66587 -34.09551 59.73839 21.82493 21.21234 -37.56184 -37.12129 -19.81353 22.73123 -19.08516 7.71134 3.69342 -7.20493 3.49305 -19.49683 23.49584 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160.0401 163.9274 212.7973 223.0738 244.8147 245.4141 256.2768 262.6732 265.8340 289.3448 299.0801 304.0638 312.3698 356.5927 375.4450 382.9330 397.8665 403.9250 423.3530 428.9272 478.2345 509.6574 516.2652 580.7910 585.4575 631.3297 637.6916 665.0690 698.2670 727.6388 743.5179 757.3083 777.3895 785.1929 807.5912 828.1870 831.1292 861.2145 888.4753 891.0965 901.1923 906.5789 941.3613 945.8518 947.4257 959.2980 967.6393 971.2730 1000.3076 1001.3994 1027.3826 1038.3717 1042.5059 1045.3990 1046.4522 1075.8140 1081.6324 1086.1771 1112.9995 1119.5405 1133.3470 1162.3261 1171.5739 1190.3841 1202.7868 1240.8612 1264.0447 1265.9621 1273.9074 1292.1011 1310.3534 1315.5922 1344.7081 1357.9595 1372.1787 1396.7876 1398.7220 1419.0025 1439.7025 1447.5805 1461.2618 1464.4789 1466.6999 1472.4258 1475.6512 1477.3856 1484.6861 1494.6632 1506.7799 1534.7756 1558.0272 1616.2439 1625.3499 1642.6839 1660.8985 1666.1467 1753.5248 3041.8997 3044.0086 3048.5353 3137.2946 3139.6583 3144.5242 3168.0713 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Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C18H19BIN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.9342699999999 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:2.2292,-1.9377,1.137;3.3929,-2.2486,1.3585;-.5743,-1.171,.5911;1.6019,-2.2357,-.1809;1.4181,-1.2394,2.1725;.0732,-.8548,1.9438;.2577,-1.8922,-.472;2.0141,-.9311,3.4019;1.275,-.2542,4.3577;-.0478,.1015,4.0476;-.6339,-.1791,2.8974;3.0509,-1.2307,3.5705;1.6993,.0073,5.3283;-.6499,.6466,4.7838;.4655,-2.7527,-2.6123;1.8022,-3.1282,-2.4025;2.3726,-2.8621,-1.1683;-.2835,-2.1599,-1.6988;3.4079,-3.1218,-.9363;-.0072,-2.9464,-3.5822;2.3664,-3.6144,-3.1998;-1.9903,-.6633,.2676;-3.8594,-.1475,-.8319;-3.9494,.3864,.4224;-4.5555,-.1124,-1.6634;-4.7394,.9706,.8831;-2.7924,.0475,1.0782;-2.4339,.2746,2.017;-2.6493,-.7924,-.8978;-2.1785,-1.3019,-1.6573;1.0356,2.2363,-1.4831;1.762,3.4458,-2.0578;1.8565,4.2545,-1.3193;2.7786,3.1328,-2.3522;1.2562,3.8421,-2.9497;.8692,1.1348,-2.5217;1.8688,.7532,-2.7925;.2845,.2909,-2.1334;.3863,1.5086,-3.4361;1.7147,1.721,-.2217;1.8197,2.5085,.5379;1.1641,.881,.221;2.724,1.3619,-.4866;-1.0092,2.9066,-.9108; chk=18_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_a_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1208 A 1060 A 1060 1656 1208 97 96 2466.1364674638 44 44 44 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 Grimme-D2 -0.0411447942 0.000000 1.224760 0.000000 2.957251 4.181991 0.000000 1.489721 2.361764 2.542741 0.000000 1.489226 2.362425 2.544624 2.562264 0.000000 2.543983 3.647712 1.532639 2.959451 1.417374 0.000000 2.545154 3.647971 1.530537 1.417623 2.960777 2.635589 0.000000 2.487875 2.795090 3.828606 3.835242 1.400647 2.428822 4.360773 0.000000 3.757287 4.178258 4.295049 4.963078 2.401236 2.762587 5.200362 1.384839 0.000000 4.220750 4.959105 3.720771 5.105387 2.731828 2.314165 4.949288 2.394685 1.404442 0.000000 3.793249 4.781845 2.511243 4.324869 2.420788 1.365969 3.883612 2.798548 2.404572 1.321115 0.000000 2.664031 2.458859 4.692805 4.145248 2.149544 3.413821 4.957987 1.092289 2.174117 3.406481 3.890557 0.000000 4.650912 4.869965 5.385084 5.949176 3.404782 3.852621 6.271401 2.165775 1.091159 2.168287 3.374635 2.539525 0.000000 5.316689 6.038164 4.570370 6.166636 3.827871 3.292859 5.907038 3.390533 2.167604 1.096208 2.059295 4.323462 2.494844 0.000000 4.222756 4.958936 3.720824 2.733118 5.107984 4.951110 2.316095 6.472022 7.448324 7.263899 6.179666 6.872215 8.496638 8.215930 0.000000 3.758627 4.177209 4.294157 2.402442 4.964412 5.200730 2.764024 6.209929 7.364564 7.446952 6.536050 6.390307 8.343072 8.479658 1.404197 0.000000 2.487837 2.793236 3.826152 1.400408 3.834719 4.359059 2.428655 4.974353 6.208190 6.468916 5.724242 5.057431 7.133896 7.541487 2.394590 1.385411 0.000000 3.795353 4.782387 2.511237 2.421641 4.327804 3.885763 1.367325 5.727718 6.537710 6.179923 5.017127 6.304550 7.616382 7.073582 1.321643 2.404731 2.798088 0.000000 2.662730 2.455374 4.690105 2.148860 4.143393 4.955285 3.413481 5.055918 6.387357 6.868144 6.300245 4.900508 7.208049 7.961595 3.406356 2.174445 1.092371 3.890187 0.000000 5.318798 6.038079 4.570599 3.829196 6.169445 5.909147 3.294668 7.544899 8.481366 8.216216 7.073619 7.965977 9.541191 9.127628 1.096240 2.167632 3.390785 2.059637 4.323749 0.000000 4.651702 4.868051 5.384170 3.405728 5.949971 6.271456 3.854058 7.134978 8.342532 8.494839 7.614410 7.210291 9.289316 9.539045 2.168225 1.091126 2.166400 3.374980 2.539930 2.495229 0.000000 4.492666 5.716865 1.538666 3.946847 3.946871 2.665408 2.666572 5.092278 5.249626 4.318247 2.998378 6.053509 6.298768 4.889684 4.323201 5.252417 5.092279 3.003305 6.052683 4.895553 6.301822 0.000000 6.644676 7.861827 3.723456 5.883003 6.170109 4.865162 4.485917 7.282663 7.301033 6.196796 4.930770 8.264757 8.298907 6.516726 5.353612 6.588202 6.805839 4.193834 7.853122 5.498876 7.509106 2.228966 0.000000 6.639824 7.856827 3.720943 6.169017 5.875055 4.476234 4.867415 6.795375 6.572028 5.333512 4.175910 7.844104 7.491359 5.475073 6.209256 7.308455 7.283614 4.941918 8.263471 6.533478 8.307646 2.228005 1.366202 0.000000 7.563449 8.767715 4.696106 6.679780 7.188064 5.915070 5.268163 8.335950 8.382660 7.278873 6.015389 9.300640 9.382032 7.576097 5.751651 7.075379 7.470212 4.737444 8.544103 5.692132 7.908016 3.257684 1.085032 2.228689 0.000000 7.555378 8.759225 4.692509 7.185020 6.667940 5.255315 5.916287 7.454604 7.053125 5.725504 4.715378 8.529759 7.883281 5.660835 7.291847 8.389698 8.335337 6.026713 9.297168 7.594449 9.390664 3.256670 2.228375 1.085128 2.773350 0.000000 5.400039 6.603676 2.577168 5.109606 4.536690 3.126478 3.932979 5.427676 5.233517 4.043929 2.831949 6.479900 6.183918 4.322126 5.663417 6.581033 6.339496 4.344997 7.248921 6.200031 7.637020 1.343738 2.196590 1.372476 3.263565 2.163590 0.000000 5.235714 6.383701 2.753356 5.236425 4.141724 2.750684 4.258488 4.812080 4.417479 3.137959 2.054472 5.895909 5.302795 3.313012 6.245093 7.003932 6.564073 4.935439 7.374597 6.900393 8.085956 2.033956 3.213515 2.202776 4.265807 2.661923 1.030298 0.000000 5.408400 6.612031 2.581745 4.546310 5.115616 3.935738 3.137004 6.344573 6.580978 5.658977 4.340649 7.255970 7.636379 6.192649 4.059994 5.247373 5.438319 2.847519 6.489767 4.338928 6.198342 1.344966 1.372853 2.196170 2.163906 3.263201 2.151861 3.111453 0.000000 5.257363 6.405629 2.765136 4.164476 5.254220 4.270598 2.772760 6.581149 7.014595 6.249500 4.938828 7.394704 8.096360 6.900856 3.163423 4.442546 4.835859 2.080589 5.919481 3.335291 5.327550 2.036795 2.199864 3.211246 2.658024 4.263352 3.111418 4.006444 1.028632 0.000000 5.070626 5.809128 4.301545 4.691999 5.058666 4.714263 4.321040 5.903623 6.354059 6.026561 5.273524 6.451351 7.197519 6.681475 5.146851 5.496411 5.280140 4.594895 5.885241 5.688106 6.240931 4.541857 5.483351 5.648319 6.067066 6.367975 5.099446 5.304333 4.805610 4.783267 0.000000 6.277477 6.837952 5.812883 5.985623 6.321805 6.112277 5.768146 7.002084 7.421964 7.192757 6.590505 7.430254 8.147547 7.775667 6.356871 6.583142 6.399475 5.978039 6.862957 6.805497 7.177495 6.030927 6.783408 6.937733 7.261368 7.552730 6.490426 6.653276 6.226372 6.182951 1.523463 0.000000 6.671994 7.198757 6.244556 6.594205 6.524461 6.319275 6.407472 7.014658 7.272913 7.048262 6.606098 7.444769 7.890216 7.519854 7.259990 7.461916 7.136857 6.772617 7.547406 7.774810 8.106560 6.442151 7.230957 7.190635 7.765474 7.690319 6.712649 6.736351 6.778756 6.875282 2.184933 1.099198 0.000000 6.179496 6.565573 6.199001 5.909319 6.437435 6.455677 5.927950 7.085865 7.665176 7.624616 7.083263 7.361570 8.362078 8.298129 6.329111 6.336901 6.124156 6.149509 6.443685 6.799362 6.812786 6.634488 7.558747 7.778688 8.049548 8.465377 7.233458 7.377623 6.854548 6.687508 2.144126 1.103669 1.781886 0.000000 7.145169 7.760367 6.404576 6.687674 7.217004 6.885229 6.325927 7.981279 8.377224 8.040822 7.343804 8.453839 9.133915 8.582082 6.650573 7.013006 7.026059 6.321321 7.561717 6.933991 7.542858 6.417867 6.824260 7.100091 7.146185 7.673483 6.856661 7.142245 6.398560 6.318851 2.185931 1.099290 1.785674 1.782680 0.000000 4.967443 5.733478 4.133946 4.168472 5.289008 4.953013 3.706407 6.377124 7.029885 6.712979 5.775124 6.889851 7.973899 7.477721 3.909462 4.365535 4.479616 3.586205 5.203607 4.306908 5.025621 4.380610 5.182539 5.696206 5.631972 6.563168 5.248648 5.678883 4.327888 3.996622 1.523035 2.520520 3.486102 2.768897 2.768083 0.000000 4.776151 5.344617 4.595665 3.978055 5.368929 5.314378 3.870173 6.421002 7.245200 7.133441 6.285570 6.769150 8.156829 7.984797 3.780586 3.901463 3.995227 3.783464 4.563968 4.222560 4.414663 5.124808 6.121069 6.657529 6.579961 7.564784 6.099796 6.471023 5.137312 4.678972 2.146789 2.793139 3.798672 2.585445 3.153017 1.103786 0.000000 4.409506 5.320249 3.208941 3.454171 4.708259 4.240344 2.743452 5.926598 6.588780 6.192831 5.135481 6.519407 7.599972 6.989095 3.086353 3.750473 3.902936 2.553010 4.778675 3.558733 4.552287 3.442341 4.365476 4.946429 4.879411 5.899159 4.454267 4.961396 3.362588 2.971503 2.184410 3.484580 4.340990 3.787514 3.771139 1.097651 1.777182 0.000000 6.015502 6.793016 4.931661 5.108192 6.330313 5.884464 4.513045 7.440462 8.039910 7.627221 6.633451 7.981001 8.988518 8.329712 4.340956 4.957140 5.309551 4.113989 6.067970 4.474814 5.497482 4.907421 5.248837 5.911530 5.494670 6.724384 5.711205 6.262003 4.577399 4.200165 2.182979 2.746802 3.765898 3.088053 2.537360 1.099586 1.784032 1.786143 0.000000 3.936586 4.590361 3.776762 3.958547 3.818957 3.744160 3.903946 4.500415 5.006527 4.894504 4.342284 4.987846 5.808603 5.639251 5.223957 5.317739 4.725845 4.608312 5.179822 6.003623 6.145015 4.433034 5.910538 5.854824 6.690001 6.590869 4.980418 4.931005 5.081245 5.133862 1.522440 2.519611 2.764687 2.768406 3.485880 2.519638 2.751346 2.783086 3.484586 0.000000 4.504992 5.077261 4.390022 4.803281 4.108535 4.042068 4.777597 4.480063 4.745501 4.647464 4.337120 4.969312 5.405447 5.252947 6.279919 6.357525 5.662126 5.587497 6.032904 7.075944 7.194424 4.964801 6.417329 6.148101 7.235875 6.745791 5.255422 5.026980 5.738343 5.943360 2.184758 2.760356 2.549377 3.108370 3.776176 3.485882 3.765039 3.796091 4.341302 1.099119 0.000000 3.149355 4.007013 2.714722 3.172893 2.892942 2.677884 2.998751 3.758233 4.291020 4.088906 3.394085 4.386148 5.209083 4.915778 4.660425 4.833595 4.171499 3.876684 4.732528 5.521421 5.775547 3.512480 5.234684 5.141362 6.103453 5.941197 4.133206 4.066790 4.312072 4.412083 2.181094 3.482617 3.772604 3.781354 4.339346 2.770155 3.097517 2.581720 3.791230 1.097622 1.782914 0.000000 3.710561 4.109509 4.296007 3.780929 3.942513 4.224615 4.083124 4.569740 5.308340 5.461739 5.010178 4.825847 6.057946 6.298618 5.152595 4.968022 4.293047 4.787236 4.557818 5.966907 5.679222 5.186032 6.762996 6.805331 7.519936 7.598111 5.882745 5.835569 5.803616 5.700952 2.146639 2.781465 3.132559 2.572823 3.791111 2.762845 2.533616 3.132120 3.766389 1.103505 1.783826 1.779107 0.000000 6.176395 7.148783 4.367104 5.813268 5.708609 4.844428 4.982556 6.516743 6.554796 5.777447 4.915816 7.326929 7.393869 6.137232 6.090790 6.822614 6.691846 5.178556 7.473550 6.511456 7.691462 3.885288 4.178192 4.095594 4.717767 4.569507 3.912860 4.186793 4.046369 4.431303 2.226680 3.047305 3.193148 4.059118 3.188139 3.043450 4.057286 3.163916 3.206091 3.049664 3.203093 3.179216 4.062363 0.000000 C18H19BIN4O(2) 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 0 425.9342699999999 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2;32,36,40,31,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;/rA:44nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHCCHHHCHHHCHHHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s31;/rC:-3.2954,.2438,-.6941;-4.2009,.5572,-1.4568;-1.0954,-.5037,1.1354;-2.7095,1.2453,.2402;-2.7463,-1.1405,-.6934;-1.6906,-1.5322,.1674;-1.6621,.9181,1.1378;-3.2746,-2.0765,-1.5915;-2.7474,-3.3568,-1.6175;-1.6939,-3.6611,-.74;-1.1794,-2.798,.1177;-4.0879,-1.7669,-2.2516;-3.1275,-4.1173,-2.3015;-1.253,-4.6647,-.7487;-1.6135,3.0946,1.9281;-2.6507,3.4984,1.0721;-3.201,2.5565,.2181;-1.1305,1.865,1.9685;-4.0069,2.8006,-.4778;-1.1569,3.8224,2.609;-3.0035,4.5308,1.0877;.1278,-.8618,1.9973;1.8804,-.6988,3.3648;1.8592,-1.9679,2.8593;2.573,-.2272,4.0542;2.5297,-2.8039,3.0294;.7685,-2.0426,2.0296;.4066,-2.7932,1.4237;.8022,-.0431,2.8242;.4633,.9236,2.9184;1.5517,1.321,-1.7224;2.3523,1.8834,-2.8902;2.6511,1.0966,-3.5972;1.7163,2.6046,-3.4319;3.2545,2.4123,-2.5516;1.176,2.4075,-.7234;.486,3.1144,-1.2159;.661,1.9963,.1543;2.058,2.97,-.3847;.3289,.55,-2.2001;.5979,-.2476,-2.9069;-.2209,.1022,-1.3622;-.3506,1.2509,-2.7146;2.8702,-.1198,-.653; 0.2111042 0.1396645 0.1304044 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1196 1196 1196 1196 1196 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1313.79776598481 -1314.05303780121 -0.255271816398 -1314.31677206176 -0.263734260551 -1314.31716246805 -0.000390406289 -1314.31725157426 -0.000089106206 -1314.31726718441 -0.000015610151 -1314.31726810315 -0.000000918741 -1314.31726842318 -0.000000320032 -1314.31726855794 -0.000000134756 -1314.31726863529 -0.000000077354 -1314.31726868343 -0.000000048135 -1314.31726869818 -0.000000014748 -1314.31726870240 -0.000000004224 -1314.31726870332 -0.000000000922 -1314.31726870368 -0.000000000359 -1314.31726870371 -0.000000000029 -1314.31726870 16 0.7791 1.124620567203e+03 -7.928644025644e+03 3.023610867068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569919732 LenY= 1568459260 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7791 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H C C H H H C H H H C H H H I 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 1 1 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.01241 0.01830 0.00699 0.00568 0.00548 -0.02252 -0.02266 -0.00863 0.00743 -0.00824 0.00888 0.00078 -0.00155 0.00076 -0.00847 0.00769 -0.00895 0.00920 0.00080 0.00078 -0.00162 -0.02370 -0.00204 -0.00216 -0.00038 -0.00036 0.01012 -0.00124 0.01001 -0.00125 0.00016 0.00030 0.00000 -0.00001 0.00001 -0.00010 -0.00000 0.00002 0.00001 0.00184 -0.00001 -0.00019 0.00006 0.00000 -13.95591 -11.09256 10.03071 6.38126 6.16037 -25.31781 -25.47083 -9.70494 8.34786 -9.26860 2.86884 3.48404 -6.94411 3.40321 -9.51703 8.64880 -10.06076 2.97301 3.58543 3.47325 -7.22267 -26.63803 -2.29201 -2.43361 -1.71967 -1.63041 3.26950 -5.55355 3.23350 -5.57854 0.17680 0.33424 0.00577 -0.04101 0.03570 -0.10731 -0.01026 0.08359 0.03593 2.06564 -0.04236 -0.86752 0.25483 0.00065 -4.97981 -3.95810 3.57921 2.27699 2.19817 -9.03402 -9.08863 -3.46296 2.97872 -3.30727 1.02367 1.24319 -2.47783 1.21435 -3.39591 3.08611 -3.58993 1.06084 1.27937 1.23934 -2.57723 -9.50511 -0.81785 -0.86837 -0.61362 -0.58177 1.16664 -1.98164 1.15379 -1.99056 0.06309 0.11927 0.00206 -0.01463 0.01274 -0.03829 -0.00366 0.02983 0.01282 0.73707 -0.01511 -0.30955 0.09093 0.00023 -4.65519 -3.70008 3.34588 2.12856 2.05488 -8.44511 -8.49615 -3.23722 2.78455 -3.09167 0.95694 1.16215 -2.31631 1.13519 -3.17454 2.88493 -3.35591 0.99169 1.19597 1.15855 -2.40922 -8.88549 -0.76453 -0.81176 -0.57362 -0.54385 1.09059 -1.85246 1.07858 -1.86080 0.05897 0.11149 0.00192 -0.01368 0.01191 -0.03579 -0.00342 0.02788 0.01198 0.68902 -0.01413 -0.28937 0.08500 0.00022 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 0.005658 0.108745 0.026555 0.026365 0.023353 -0.003628 -0.002933 -0.012713 0.017103 -0.010254 0.021140 -0.003128 -0.002863 -0.000439 -0.012103 0.020735 -0.014171 0.022205 -0.003203 -0.000588 -0.003085 0.000311 0.001525 0.001870 0.000704 0.000559 0.000224 -0.002902 -0.000959 -0.003097 0.000627 0.000230 0.000185 -0.000030 0.000255 0.000159 -0.000284 -0.000200 0.000354 -0.001781 -0.000452 -0.002530 -0.000243 0.001411 -0.007262 -0.242583 -0.099348 -0.052540 -0.048944 0.012342 0.007837 0.026902 -0.042468 0.022663 -0.061407 0.004395 0.000973 -0.000495 0.030239 -0.046826 0.030553 -0.068373 0.005801 0.002527 0.007448 0.007584 -0.010313 -0.008532 -0.001429 0.000920 -0.065081 0.003114 -0.072930 0.006369 -0.000803 -0.000343 -0.000443 -0.000161 -0.000198 0.000379 0.000708 0.001958 0.000287 -0.003092 -0.001096 -0.005477 -0.001051 -0.001335 0.001604 0.133838 0.072794 0.026175 0.025591 -0.008713 -0.004904 -0.014189 0.025364 -0.012409 0.040266 -0.001267 0.001890 0.000934 -0.018136 0.026091 -0.016382 0.046168 -0.002598 -0.001939 -0.004362 -0.007896 0.008789 0.006662 0.000725 -0.001479 0.064857 -0.000212 0.073888 -0.003272 0.000175 0.000113 0.000258 0.000192 -0.000057 -0.000537 -0.000424 -0.001758 -0.000640 0.004873 0.001547 0.008007 0.001294 -0.000076 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 -0.002911 0.157803 0.068416 0.031206 0.035224 -0.007272 -0.004970 -0.017311 0.035647 -0.015874 0.050491 0.000862 0.005456 0.001543 -0.018954 0.027294 -0.015156 0.043068 -0.000695 -0.002804 -0.003553 -0.008051 0.005116 0.005248 0.001612 -0.002590 0.047511 0.002302 0.044549 -0.003029 0.001080 0.000451 0.000213 0.000401 0.000406 0.001649 0.000998 0.003184 0.001161 0.002137 -0.000079 0.000985 0.000232 0.000435 0.006805 -0.425632 -0.176700 -0.091419 -0.085630 0.016496 0.014686 0.041914 -0.079031 0.045620 -0.119248 0.000410 -0.000453 0.002489 0.045707 -0.086416 0.044267 -0.124979 -0.000210 0.000799 -0.004222 0.020869 -0.014089 -0.013041 0.002153 0.000428 -0.118350 0.002358 -0.118281 0.000112 -0.001547 -0.000705 -0.000668 -0.000546 -0.000493 -0.001087 -0.000645 -0.001275 -0.000469 -0.004908 -0.001622 -0.004279 -0.001137 -0.001519 -0.004084 -0.161699 -0.078595 -0.033071 -0.033839 0.006668 0.008829 0.020994 -0.032514 0.022267 -0.051099 0.003863 0.005627 0.002212 0.014917 -0.030148 0.018200 -0.045641 0.002541 -0.000920 -0.000851 0.006636 -0.007440 -0.008156 0.001194 -0.001077 -0.067992 0.004711 -0.059314 0.001522 -0.000927 -0.000459 -0.000257 -0.000533 -0.000337 -0.001259 -0.001139 -0.001548 -0.000568 -0.004517 0.000086 -0.003553 -0.001617 -0.000612 0.0237 0.9365 0.35 -0.6461 -0.2528 0.7202 0.7629 -0.2432 0.599 -0.0089 -0.0031 0.0119 -1.189 -0.412 1.601 -0.424 -0.147 0.571 -0.397 -0.137 0.534 1 C 13 0.7391 -0.256 0.623 0.0174 0.9319 0.3623 -0.6733 -0.257 0.6932 -0.3047 -0.3025 0.6072 22.046 21.889 -43.935 7.867 7.811 -15.677 7.354 7.301 -14.655 2 O 17 0.048 0.9164 0.3973 0.7726 -0.2862 0.5667 -0.6331 -0.2798 0.7218 -0.1298 -0.1284 0.2582 -22.23 -21.985 44.215 -7.932 -7.845 15.777 -7.415 -7.333 14.749 3 B 11 0.5065 0.5188 0.6887 -0.5235 0.8197 -0.2325 -0.6851 -0.2428 0.6868 -0.066 -0.0631 0.1291 -8.853 -8.466 17.319 -3.159 -3.021 6.18 -2.953 -2.824 5.777 4 C 13 -0.5107 0.8426 -0.1709 0.5295 0.4648 0.7096 -0.6774 -0.2719 0.6836 -0.0634 -0.0605 0.1239 -8.511 -8.115 16.627 -3.037 -2.896 5.933 -2.839 -2.707 5.546 5 C 13 -0.6364 -0.2514 0.7293 0.6929 0.2291 0.6836 -0.3389 0.9404 0.0285 -0.0254 0.0102 0.0152 -3.409 1.374 2.035 -1.217 0.49 0.726 -1.137 0.458 0.679 6 C 13 -0.631 -0.3157 0.7087 0.6905 -0.6449 0.3276 0.3536 0.696 0.6249 -0.0219 0.0087 0.0132 -2.941 1.164 1.777 -1.049 0.415 0.634 -0.981 0.388 0.593 7 C 13 -0.666 -0.2874 0.6884 0.7456 -0.2832 0.6032 0.0216 0.915 0.4029 -0.0635 0.0278 0.0357 -8.522 3.726 4.796 -3.041 1.33 1.711 -2.843 1.243 1.6 8 C 13 0.6719 -0.6388 0.3749 0.331 0.7117 0.6196 -0.6626 -0.2922 0.6896 -0.0609 -0.0542 0.1151 -8.17 -7.273 15.442 -2.915 -2.595 5.51 -2.725 -2.426 5.151 9 C 13 -0.6588 -0.2942 0.6924 -0.5724 0.7933 -0.2076 0.4881 0.5331 0.691 -0.0653 0.0283 0.037 -8.76 3.796 4.964 -3.126 1.355 1.771 -2.922 1.266 1.656 10 C 13 0.7567 -0.3315 0.5635 0.0668 0.8966 0.4377 -0.6504 -0.2936 0.7006 -0.0898 -0.0826 0.1724 -3.463 -3.185 6.648 -1.236 -1.137 2.372 -1.155 -1.063 2.218 11 N 14 0.6872 -0.388 0.6142 0.7197 0.2482 -0.6484 0.0991 0.8876 0.4497 -0.0032 -0.0032 0.0064 -1.733 -1.708 3.44 -0.618 -0.609 1.228 -0.578 -0.57 1.148 12 H 1 0.6741 -0.6324 0.3816 -0.6618 -0.2878 0.6922 0.328 0.7192 0.6125 -0.0082 -0.0 0.0083 -4.395 -0.009 4.404 -1.568 -0.003 1.571 -1.466 -0.003 1.469 13 H 1 0.6955 0.2311 -0.6804 -0.4933 0.842 -0.2182 0.5225 0.4874 0.6996 -0.0024 -0.002 0.0043 -1.26 -1.052 2.312 -0.45 -0.375 0.825 -0.42 -0.351 0.771 14 H 1 -0.6701 -0.2389 0.7027 0.5767 0.4285 0.6956 -0.4673 0.8714 -0.1493 -0.0668 0.0289 0.0378 -8.963 3.884 5.079 -3.198 1.386 1.812 -2.99 1.296 1.694 15 C 13 0.6714 0.1955 0.7148 -0.306 0.9516 0.0272 -0.6749 -0.237 0.6988 -0.0633 -0.0565 0.1198 -8.497 -7.577 16.074 -3.032 -2.704 5.736 -2.834 -2.527 5.362 16 C 13 -0.6746 -0.2391 0.6984 0.7382 -0.2183 0.6383 -1.0E-4 0.9461 0.3238 -0.0654 0.0286 0.0368 -8.772 3.836 4.936 -3.13 1.369 1.761 -2.926 1.28 1.646 17 C 13 0.7566 -0.1549 0.6353 -0.0471 0.9561 0.2893 -0.6522 -0.2488 0.7161 -0.0916 -0.0843 0.1759 -3.531 -3.252 6.782 -1.26 -1.16 2.42 -1.178 -1.085 2.262 18 N 14 0.2777 -0.2383 0.9306 0.9578 0.1435 -0.249 -0.0742 0.9605 0.2681 -0.0033 -0.0033 0.0066 -1.767 -1.736 3.502 -0.63 -0.619 1.25 -0.589 -0.579 1.168 19 H 1 0.7164 0.2876 -0.6357 0.4829 0.4533 0.7492 -0.5036 0.8437 -0.1859 -0.0024 -0.002 0.0044 -1.293 -1.056 2.349 -0.461 -0.377 0.838 -0.431 -0.352 0.784 20 H 1 0.6733 0.1875 0.7152 -0.674 -0.2422 0.6979 -0.304 0.952 0.0367 -0.0086 0.0 0.0086 -4.567 0.005 4.562 -1.63 0.002 1.628 -1.523 0.002 1.522 21 H 1 -0.6197 -0.277 0.7343 0.0208 0.9295 0.3683 0.7845 -0.2435 0.5703 -0.028 0.01 0.018 -3.759 1.346 2.413 -1.341 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1.32373 1.33368 1.33629 1.33956 1.34861 1.35388 1.36149 1.36509 1.37315 1.37765 1.38084 1.38832 1.39073 1.39610 1.40132 1.40699 1.40983 1.41050 1.42104 1.42840 1.43056 1.43545 1.44197 1.44621 1.45062 1.45388 1.45816 1.46198 1.46467 1.47471 1.48153 1.48497 1.49111 1.50387 1.50575 1.51271 1.51626 1.52025 1.52526 1.52915 1.53269 1.53305 1.53878 1.55135 1.55586 1.56037 1.56538 1.56908 1.57571 1.57807 1.58368 1.59141 1.59274 1.59796 1.60630 1.60929 1.61811 1.61905 1.62209 1.63198 1.63312 1.63706 1.64396 1.64547 1.65273 1.65972 1.66981 1.67716 1.68284 1.68914 1.69938 1.70317 1.71315 1.71691 1.72261 1.72780 1.73067 1.73392 1.74339 1.74739 1.75294 1.75756 1.76481 1.77041 1.77652 1.78070 1.78427 1.79142 1.79820 1.80511 1.81092 1.81857 1.82420 1.82619 1.83111 1.83767 1.84370 1.84880 1.86099 1.87237 1.87609 1.88942 1.89632 1.90325 1.91065 1.91859 1.91931 1.92922 1.92979 1.93976 1.94674 1.95070 1.96494 1.97605 1.99336 1.99455 1.99845 2.00242 2.00772 2.02285 2.03205 2.04000 2.05449 2.05777 2.06573 2.08295 2.08566 2.09280 2.10077 2.10827 2.11575 2.12086 2.14262 2.15388 2.17143 2.17930 2.18233 2.19459 2.19969 2.20555 2.21231 2.22505 2.23192 2.24745 2.26394 2.27193 2.27435 2.29021 2.29852 2.30426 2.31185 2.31823 2.32583 2.32701 2.34444 2.37045 2.38100 2.38260 2.39195 2.40246 2.40710 2.41446 2.42321 2.42629 2.43710 2.44905 2.46343 2.47135 2.48073 2.48700 2.49678 2.50282 2.51336 2.52272 2.53764 2.54544 2.56352 2.56904 2.57649 2.58027 2.58272 2.60499 2.60584 2.63342 2.63794 2.64501 2.64881 2.66536 2.67330 2.67811 2.68441 2.69484 2.70186 2.71303 2.72033 2.73458 2.74111 2.75528 2.75833 2.76934 2.77720 2.78234 2.78554 2.78856 2.79063 2.79678 2.79828 2.80108 2.81697 2.82099 2.83056 2.84010 2.85494 2.85846 2.86192 2.86781 2.87161 2.87581 2.88099 2.88217 2.88952 2.90195 2.90559 2.91712 2.92526 2.93037 2.93501 2.94654 2.95453 2.96306 2.96628 2.96798 2.97208 2.97758 2.98669 2.99171 2.99638 3.00120 3.00319 3.01119 3.01635 3.01859 3.02997 3.03900 3.04440 3.04976 3.05302 3.05741 3.06056 3.06419 3.07042 3.07270 3.07847 3.08021 3.08392 3.08846 3.09944 3.09989 3.10338 3.11121 3.11501 3.12073 3.12290 3.13208 3.13301 3.14040 3.14814 3.15313 3.15862 3.16874 3.17023 3.17177 3.17418 3.18486 3.18909 3.19273 3.19911 3.20111 3.20231 3.20493 3.20899 3.21129 3.21382 3.22295 3.22587 3.23032 3.23403 3.23987 3.24738 3.25383 3.25821 3.26229 3.26886 3.27553 3.27993 3.28252 3.29019 3.29424 3.29952 3.30289 3.30896 3.31141 3.32111 3.32255 3.32959 3.33611 3.33867 3.34204 3.35553 3.36083 3.36536 3.36958 3.37387 3.37863 3.38606 3.38962 3.40124 3.40617 3.41682 3.42086 3.42203 3.42834 3.43075 3.43734 3.43769 3.44036 3.44876 3.45443 3.45675 3.46491 3.47197 3.47470 3.47924 3.48342 3.48907 3.49485 3.50460 3.50886 3.51049 3.51919 3.52160 3.52435 3.52686 3.52985 3.53506 3.54390 3.54993 3.55687 3.56667 3.56899 3.57532 3.58056 3.58853 3.58944 3.59625 3.60388 3.60453 3.60792 3.61247 3.61704 3.62417 3.62975 3.63259 3.63831 3.65049 3.65947 3.66197 3.66523 3.66989 3.67563 3.68125 3.68468 3.68688 3.69417 3.69676 3.70496 3.71018 3.71894 3.72813 3.73127 3.74797 3.75690 3.76211 3.77189 3.78016 3.78331 3.79012 3.80092 3.80656 3.81098 3.81779 3.82515 3.83112 3.83258 3.83948 3.85276 3.85996 3.86068 3.86670 3.87104 3.88089 3.88500 3.89233 3.89955 3.90762 3.91391 3.91762 3.92776 3.93044 3.93428 3.93827 3.94522 3.94954 3.95890 3.96528 3.97074 3.97114 3.98011 3.99484 3.99570 4.00117 4.00433 4.01367 4.01918 4.02466 4.02841 4.03026 4.03130 4.03906 4.04577 4.04758 4.05533 4.06507 4.07370 4.09867 4.10682 4.11460 4.12393 4.12764 4.13109 4.13478 4.14145 4.15097 4.15395 4.16157 4.16903 4.17987 4.18788 4.19400 4.19840 4.20629 4.21521 4.21907 4.23102 4.23484 4.23929 4.24851 4.25787 4.25999 4.26892 4.27223 4.27890 4.28277 4.28514 4.29271 4.29674 4.29787 4.30045 4.31521 4.32334 4.32875 4.33114 4.34084 4.34669 4.36557 4.37340 4.37501 4.38452 4.38833 4.40213 4.40534 4.40966 4.41413 4.42062 4.43055 4.43414 4.44977 4.45767 4.46247 4.46480 4.47536 4.47841 4.47910 4.48773 4.49673 4.50088 4.50904 4.52524 4.53092 4.55058 4.55444 4.56373 4.57179 4.58464 4.58808 4.59737 4.60185 4.62112 4.62416 4.63566 4.64832 4.65779 4.66386 4.67335 4.67665 4.69286 4.70018 4.71503 4.72208 4.73009 4.74482 4.75134 4.75427 4.75564 4.76907 4.77131 4.78414 4.78683 4.79646 4.80964 4.81255 4.82132 4.84215 4.85929 4.86426 4.86682 4.87234 4.87817 4.89301 4.89511 4.89961 4.91245 4.91583 4.92277 4.92782 4.93702 4.94282 4.95552 4.96426 4.99814 5.00032 5.00552 5.01677 5.02914 5.03048 5.06138 5.06908 5.09154 5.09361 5.09895 5.11524 5.12934 5.16856 5.17014 5.17688 5.18011 5.18547 5.19131 5.19705 5.21208 5.22826 5.23471 5.23693 5.25605 5.26465 5.26650 5.27660 5.28092 5.28127 5.30144 5.32179 5.32618 5.33166 5.34091 5.34662 5.35018 5.35833 5.36480 5.37238 5.37815 5.38742 5.40127 5.40737 5.41456 5.41640 5.42257 5.43020 5.43411 5.43847 5.44114 5.44602 5.45258 5.45731 5.46371 5.47234 5.47545 5.49976 5.52420 5.53172 5.54555 5.55312 5.57108 5.57575 5.58508 5.59817 5.62189 5.63630 5.64519 5.68187 5.70990 5.71761 5.72043 5.73249 5.75237 5.75592 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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) GINC-BERON05 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1314.3172687 S2=0.779135 S2-1=0. 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