Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 92 93 448 (5D, 7F) def2SVP 126 126 C1[X(C19H20BIN3)] C1[X(C19H20BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 407.93886999999984 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.1819,3.4455,.2928;2.6978,3.509,-1.0119;1.9872,2.8509,-2.0297;.8292,2.1684,-1.7478;1.0229,2.7564,.554;2.69,3.9385,1.1229;3.6183,4.0519,-1.2281;2.3407,2.8662,-3.0616;.2345,1.6391,-2.496;.5782,2.6674,1.5479;.3302,2.1058,-.4559;-1.7873,.5861,-1.1758;-1.4963,1.0627,1.2369;-2.7953,-.0609,-.4137;-2.619,.2194,1.0255;-2.6315,-.265,-3.1211;-3.7442,-.838,-1.0629;-1.8245,1.0294,3.4997;-3.3525,-.2203,2.1185;-3.6554,-.9391,-2.4535;-2.5511,-.3373,-4.2111;-4.5338,-1.3584,-.5144;-2.9408,.1993,3.3861;-1.4909,1.3636,4.488;-4.2204,-.8746,2.0017;-4.3722,-1.5368,-3.0195;-3.4782,-.1146,4.2827;-.859,1.35,-.1674;-1.1108,1.457,2.4568;-1.7128,.4825,-2.5073;.9473,-1.916,-.5033;2.4639,-1.302,.8615;1.7914,-.7008,2.0957;1.1843,.1812,1.8509;1.1411,-1.43,2.6005;2.5719,-.387,2.8096;3.2931,-2.5279,1.2471;3.7771,-2.9836,.3711;4.0834,-2.2176,1.9515;2.6784,-3.294,1.7415;3.3414,-.2598,.167;2.763,.6238,-.1353;4.125,.0733,.8685;3.8341,-.6731,-.725; /usr/local/CompChem/Gaussian/g16/g16 Output=23_tBuI_a.log chk=23_tBuI_a.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 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 33 37 37 37 41 41 41 2 5 6 3 7 4 8 9 11 10 11 34 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 34 32 33 37 41 34 35 36 38 39 40 42 43 44 1.4044 1.3735 1.091 1.405 1.0903 1.3734 1.0909 1.0925 1.3864 1.0924 1.3867 2.5769 1.4383 1.4197 1.5692 1.3376 1.42 1.5687 1.3387 1.4768 1.3877 1.3878 1.3959 1.0954 1.3339 1.3971 1.0932 1.3957 1.0953 1.3341 1.3972 1.0931 1.0915 1.0915 2.6948 2.1307 1.5287 1.5294 1.5292 1.0984 1.0997 1.1033 1.0997 1.1032 1.0996 1.0984 1.1033 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 31 31 31 33 33 37 32 32 32 34 34 35 10 10 29 32 32 32 38 38 39 32 32 32 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 34 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 34 34 16 33 37 41 37 41 41 34 35 36 35 36 36 29 33 33 38 39 40 39 40 40 42 43 44 43 44 44 120.6229 121.0203 118.3567 117.7739 121.1165 121.1095 120.7032 120.9805 118.3162 124.0005 121.1411 114.8584 123.8779 121.2213 114.8996 95.1575 118.5366 120.5455 120.8944 107.2711 122.5904 130.1279 107.2581 122.5702 130.148 110.6016 119.3102 130.0812 110.6261 119.2577 130.1117 119.8561 123.7578 116.3859 117.5628 121.7151 120.7218 119.8999 123.701 116.399 117.6222 121.6753 120.7021 119.1907 119.8736 120.9357 119.2162 119.8658 120.9179 128.0284 127.714 104.23 117.6326 84.313 118.6606 117.5878 108.5021 108.4445 108.2937 110.4971 110.556 110.4707 112.2682 111.7109 108.8502 107.9302 107.8722 108.055 50.9018 158.5769 143.208 111.7113 108.897 111.6377 108.0502 108.3951 108.0194 111.7799 108.9345 111.6764 107.8266 108.3651 108.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 13 18 18 31 31 31 37 37 37 41 41 41 31 31 31 33 33 33 41 41 41 31 31 31 33 33 33 37 37 37 32 32 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 34 34 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 34 34 34 34 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 34 34 34 34 34 34 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 34 34 4 28 4 28 29 33 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 34 18 34 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 34 13 34 18 27 18 27 10 33 10 33 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 10 29 10 29 10 29 0.1985 -179.8657 -179.916 0.0198 179.6053 0.0124 -0.2832 -179.8761 -0.128 -179.9854 179.9362 0.0788 179.9673 -0.1554 -0.1716 179.7057 0.365 -177.8872 -179.7472 2.0006 -108.1667 71.4494 -0.2936 177.9523 -179.9209 -1.6751 -137.435 83.6245 -3.5518 174.2292 178.2376 -3.9815 0.4288 -178.7019 179.3492 0.2185 177.2357 -0.9535 -1.5748 -179.7639 -0.0949 178.5568 -0.9537 178.3486 -179.3499 -0.0476 -177.0432 1.1537 1.1886 179.3854 -0.0359 119.4305 -178.0321 -58.5657 0.343 -178.8612 179.3523 0.1481 -0.177 179.6241 -179.1135 0.6876 0.1082 -179.671 179.2545 -0.5247 179.9476 0.0589 0.0946 -179.7941 -0.0624 -179.9201 0.0319 179.9194 -179.7713 0.1162 -179.8902 -0.0085 0.0068 179.8885 0.0566 -99.0735 179.957 80.8269 -0.0896 -179.97 179.6918 -0.1886 93.4801 -110.1345 -148.0469 8.3385 -61.0232 60.3837 179.6217 -179.7921 -58.3852 60.8528 57.5964 179.0033 -61.7587 60.5442 179.8067 -61.0142 179.348 -61.3894 57.7897 -57.9906 61.272 -179.5489 60.3849 179.4367 -61.211 -58.3614 60.6904 -179.9573 179.0116 -61.9366 57.4157 -95.9743 142.3608 140.4774 18.8126 23.9513 -97.7135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 473 A 448 A 782 473 2283.4258300407 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 56 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00167 0.00232 0.00343 0.00392 0.00478 0.00637 0.00843 0.01336 0.01350 0.01574 0.01596 0.01758 0.01831 0.01869 0.01940 0.02048 0.02050 0.02094 0.02130 0.02139 0.02155 0.02179 0.02186 0.02216 0.02239 0.02263 0.02276 0.02309 0.02381 0.02404 0.02537 0.02786 0.03081 0.03470 0.03683 0.04209 0.05010 0.05030 0.05394 0.05754 0.05779 0.06091 0.06460 0.07007 0.08248 0.09299 0.10350 0.12732 0.13962 0.14845 0.15196 0.15930 0.15949 0.15987 0.15991 0.15997 0.15999 0.15999 0.16006 0.16009 0.16017 0.16041 0.16099 0.16181 0.16478 0.17097 0.18543 0.19234 0.20153 0.21731 0.22011 0.22152 0.22299 0.23280 0.23882 0.24335 0.24775 0.25231 0.25558 0.25901 0.26888 0.29239 0.30024 0.31248 0.32824 0.33265 0.33330 0.33382 0.33577 0.33713 0.33731 0.33802 0.34198 0.34201 0.34210 0.34416 0.34454 0.34529 0.34540 0.34647 0.34664 0.34699 0.34725 0.34770 0.35416 0.36004 0.36655 0.39869 0.40806 0.42608 0.43251 0.43645 0.44474 0.45202 0.45555 0.45876 0.46520 0.46866 0.47302 0.48504 0.50229 0.53291 0.56347 0.57080 0.58026 -7.08224966e-09 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 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 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 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1.88548 0.89719 2.74215 2.51525 1.95141 1.89518 1.95030 1.88546 1.89433 1.88496 1.95280 1.89628 1.95068 1.88147 1.89334 1.88694 0.00447 -3.13950 -3.13792 0.00129 3.13638 0.00193 -0.00443 -3.13888 -0.00378 3.14018 3.14019 0.00096 -3.14155 -0.00332 -0.00226 3.13597 0.00965 -3.10334 -3.13501 0.03518 -1.86962 1.26524 -0.00896 3.10392 3.13916 -0.03114 -2.39060 1.43557 -0.06124 3.04286 3.10965 -0.06943 0.00820 -3.11705 3.13081 0.00557 3.09410 -0.01692 -0.02659 -3.13761 -0.00337 3.11453 -0.01594 3.11213 -3.12928 -0.00120 -3.09124 0.01987 0.01920 3.13032 -0.00031 2.09394 -3.10660 -1.01235 0.00506 -3.12111 3.12802 0.00185 -0.00362 3.13443 -3.12522 0.01284 0.00215 -3.13527 3.12721 -0.01022 3.14126 0.00133 0.00229 -3.13764 -0.00057 -3.13963 -0.00002 3.13989 -3.13812 0.00180 -3.13955 -0.00043 0.00020 3.13932 0.00082 -1.75714 3.14063 1.38267 -0.00169 -3.14079 3.13577 -0.00332 1.61995 -1.95457 -2.58310 0.12556 -1.06117 1.06322 3.14094 -3.11185 -0.98746 1.09027 0.98701 3.11140 -1.09406 1.05967 3.13825 -1.06765 3.11102 -1.09359 0.98370 -0.98645 1.09214 -3.11377 1.05389 3.12908 -1.07343 -0.99670 1.07850 -3.12402 3.10174 -1.10625 0.97442 -1.70640 2.43825 2.41570 0.27716 0.38139 -1.75715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000763 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.440079e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 33 37 37 37 41 41 41 2 5 6 3 7 4 8 9 11 10 11 34 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 34 32 33 37 41 34 35 36 38 39 40 42 43 44 1.4046 1.3733 1.091 1.4053 1.0903 1.3731 1.091 1.0925 1.3872 1.0924 1.3873 2.55 1.4376 1.4196 1.5696 1.3373 1.4198 1.569 1.3385 1.4768 1.3876 1.3877 1.3959 1.0953 1.3339 1.3971 1.0932 1.3956 1.0953 1.3343 1.3972 1.0931 1.0915 1.0915 2.6789 2.2169 1.5235 1.5244 1.5241 1.0981 1.0994 1.1039 1.0993 1.1038 1.0993 1.0979 1.1038 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 31 31 31 33 33 37 32 32 32 34 34 35 10 10 29 32 32 32 38 38 39 32 32 32 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 34 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 34 34 16 33 37 41 37 41 41 34 35 36 35 36 36 29 33 33 38 39 40 39 40 40 42 43 44 43 44 44 120.645 121.0107 118.3442 117.753 121.1324 121.1144 120.7259 120.9692 118.3048 124.0196 121.142 114.8382 123.8783 121.2267 114.8939 95.8676 118.5047 120.5448 120.9299 107.2605 122.6126 130.1159 107.2508 122.5873 130.1376 110.6141 119.3046 130.0731 110.6359 119.2535 130.105 119.8566 123.7523 116.391 117.5525 121.718 120.7293 119.9052 123.6929 116.4018 117.6169 121.6758 120.7069 119.1985 119.8725 120.929 119.2241 119.8605 120.9152 127.9914 127.7568 104.2258 117.6253 85.6337 118.482 117.5788 107.5155 107.4517 107.2887 111.4257 111.5241 111.3806 112.4167 111.782 108.5311 108.0472 107.8737 108.0301 51.4056 157.1128 144.1147 111.809 108.5845 111.7434 108.0291 108.5376 107.9999 111.8875 108.6475 111.7659 107.7999 108.4812 108.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 13 18 18 31 31 31 37 37 37 41 41 41 31 31 31 33 33 33 41 41 41 31 31 31 33 33 33 37 37 37 32 32 35 35 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 34 34 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 34 34 34 34 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 34 34 34 34 34 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 34 34 4 28 4 28 29 33 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 34 18 34 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 34 13 34 18 27 18 27 10 33 10 33 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 10 29 10 29 10 0.2551 -179.8802 -179.7912 0.0736 179.7063 0.1102 -0.2486 -179.8448 -0.2159 179.9212 179.9193 0.0565 -179.9968 -0.1897 -0.1303 179.6767 0.5511 -177.8106 -179.6251 2.0132 -107.1216 72.4977 -0.5117 177.8435 179.858 -1.7868 -136.9692 82.249 -3.508 174.3392 178.1704 -3.9824 0.4702 -178.5905 179.3806 0.3199 177.2738 -0.9704 -1.526 -179.7702 -0.1932 178.4462 -0.9144 178.307 -179.2865 -0.0651 -177.11 1.1398 1.0958 179.3456 -0.0198 119.9703 -177.9861 -57.996 0.2902 -178.8217 179.2198 0.1079 -0.2085 179.5898 -179.0595 0.7387 0.1211 -179.6394 179.1684 -0.5921 179.9813 0.0766 0.1308 -179.7739 -0.0329 -179.8882 -0.0006 179.903 -179.801 0.1027 -179.8791 -0.0223 0.0144 179.8712 0.0454 -100.6847 179.9423 79.2122 -0.0978 -179.9531 179.6651 -0.1902 92.8127 -111.9912 -148.0014 7.1947 -60.7954 60.9222 179.9667 -178.2905 -56.5729 62.4716 56.5573 178.2749 -62.6805 60.7158 179.8098 -61.172 178.2495 -62.6564 56.3618 -56.5184 62.5757 -178.4061 60.3882 179.2871 -61.4992 -57.1016 61.7973 -178.9889 177.7212 -63.3799 55.8338 -97.7797 139.6857 138.4001 15.8655 21.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0406507924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.93886999999984 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.1819,3.4455,.2927;2.6978,3.509,-1.012;1.9872,2.8509,-2.0297;.8292,2.1684,-1.7478;1.0229,2.7564,.554;2.69,3.9385,1.1229;3.6183,4.0519,-1.2281;2.3407,2.8662,-3.0616;.2345,1.6391,-2.496;.5782,2.6674,1.5479;.3302,2.1058,-.4559;-1.7873,.5861,-1.1758;-1.4963,1.0627,1.2369;-2.7953,-.061,-.4137;-2.619,.2194,1.0255;-2.6315,-.265,-3.1211;-3.7442,-.8381,-1.0629;-1.8245,1.0294,3.4997;-3.3525,-.2203,2.1185;-3.6554,-.9391,-2.4535;-2.5511,-.3373,-4.2111;-4.5337,-1.3584,-.5144;-2.9408,.1993,3.3861;-1.4909,1.3636,4.488;-4.2204,-.8746,2.0017;-4.3722,-1.5367,-3.0195;-3.4782,-.1146,4.2827;-.859,1.35,-.1674;-1.1108,1.457,2.4568;-1.7128,.4825,-2.5073;.9473,-1.9159,-.5033;2.4639,-1.302,.8615;1.7914,-.7008,2.0957;1.1843,.1811,1.8509;1.1411,-1.43,2.6005;2.5719,-.387,2.8096;3.2931,-2.5279,1.2471;3.7771,-2.9836,.3711;4.0834,-2.2176,1.9515;2.6783,-3.294,1.7415;3.3414,-.2598,.167;2.763,.6238,-.1352;4.125,.0733,.8685;3.8341,-.6731,-.725; 0.000000 1.404409 0.000000 2.405242 1.404964 0.000000 2.761315 2.414634 1.373367 0.000000 1.373510 2.413311 2.759424 2.383672 0.000000 1.091006 2.177589 3.408144 3.851861 2.121387 0.000000 2.178040 1.090334 2.178467 3.405442 3.404499 2.530114 0.000000 3.407735 2.177605 1.090929 2.120756 3.849905 4.333801 2.529865 0.000000 3.851319 3.430285 2.181229 1.092504 3.342544 4.940947 4.345070 2.502361 0.000000 2.180086 3.428380 3.849421 3.342749 1.092444 2.501217 4.343412 4.939004 4.186731 0.000000 2.405000 2.807779 2.403651 1.386392 1.386707 3.379320 3.898111 3.377901 2.095015 2.095716 0.000000 5.107622 5.355981 4.483871 3.110789 3.949665 6.047241 6.421493 5.078935 2.634263 4.164894 2.704038 0.000000 4.483153 5.350927 5.099317 3.942005 3.111479 5.080219 6.416473 6.037619 4.154828 2.641106 2.699976 2.476537 0.000000 6.129211 6.578520 5.827739 4.459501 4.842786 6.960280 7.662491 6.477544 4.050432 4.761559 3.803372 1.419731 2.382116 0.000000 5.830395 6.575786 6.121727 4.835281 4.463397 6.482814 7.659689 6.950437 4.749598 4.060519 3.801424 2.381577 1.419960 1.476760 0.000000 6.970686 6.862378 5.677260 4.447821 5.999115 7.999895 7.828064 5.876207 3.497110 6.379689 4.636322 2.284942 4.695070 2.720058 4.174796 0.000000 7.436736 7.771639 6.884122 5.515751 6.185399 8.306116 8.839979 7.398780 4.900995 6.147141 5.063136 2.422849 3.735609 1.387679 2.597193 2.408919 0.000000 5.672156 6.852324 6.958483 5.989646 4.445996 5.873071 7.817383 7.985829 6.368611 3.502201 4.631180 4.696622 2.286666 4.176797 2.721949 6.794213 5.290500 0.000000 6.884813 7.766130 7.426371 6.175798 5.518306 7.402584 8.834186 8.292884 6.133257 4.910643 5.059655 3.735290 2.422486 2.597607 1.387782 5.289154 3.264370 2.409164 0.000000 7.800050 7.888392 6.810439 5.501453 6.677433 8.766154 8.906109 7.127632 4.666913 6.851383 5.398798 2.729162 4.721015 2.381540 3.810437 1.395935 1.397103 6.532026 4.638038 0.000000 7.549572 7.251198 5.959798 4.875729 6.712010 8.614130 8.137920 5.959319 3.821962 7.210225 5.326605 3.263281 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.3122,3.3409,.6632;2.7863,3.58,-.6372;2.0228,3.0934,-1.7119;.8561,2.4045,-1.4885;1.1433,2.6491,.8659;2.861,3.6978,1.536;3.7143,4.1266,-.8073;2.3413,3.2504,-2.7434;.2217,2.003,-2.2822;.7289,2.4296,1.8525;.3995,2.1655,-.2006;-1.7806,.8139,-1.0539;-1.398,.9296,1.3906;-2.7803,.0863,-.3566;-2.55,.1519,1.1007;-2.7094,.271,-3.0694;-3.7697,-.5689,-1.076;-1.6524,.5755,3.6352;-3.259,-.4252,2.1447;-3.7283,-.4706,-2.469;-2.6665,.355,-4.1606;-4.5545,-1.1459,-.5798;-2.7943,-.2036,3.4436;-1.2772,.7547,4.6485;-4.1478,-1.036,1.9664;-4.4781,-.9654,-3.0889;-3.3103,-.6324,4.3046;-.7988,1.4026,.0198;-.9617,1.1338,2.6394;-1.7522,.9026,-2.388;.7887,-1.9318,-.711;2.495,-1.4328,.6134;1.9204,-.9527,1.9402;1.2965,-.0563,1.8266;1.3144,-1.7299,2.4274;2.7575,-.6998,2.614;3.322,-2.701,.7909;3.7142,-3.0703,-.1673;4.1805,-2.4723,1.446;2.7391,-3.5045,1.263;3.2989,-.3373,-.0769;2.6987,.5665,-.2452;4.1491,-.062,.5709;3.7005,-.6738,-1.0433; 0.2035443 0.1706048 0.1550474 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= 471 471 471 471 471 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= 471 471 471 471 471 MxSgAt= 44 MxSgA2= 44. 1 0.7908 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 C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C H H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.04258 0.06725 -0.04233 0.05230 0.05249 0.00182 -0.00552 0.00180 -0.00434 -0.00434 -0.05107 -0.02411 -0.02505 0.00609 0.00721 -0.00842 -0.00771 -0.00918 -0.00842 0.00995 0.00032 0.00030 0.01082 0.00036 0.00034 -0.00083 -0.00090 0.04039 0.01213 0.01065 0.00000 -0.00006 0.00048 0.00004 0.00001 -0.00000 0.00006 0.00001 0.00000 0.00000 0.00029 0.00003 0.00000 -0.00000 -47.86691 75.59913 -47.59262 58.79620 59.01277 8.13965 -24.68473 8.03143 -19.40984 -19.41060 -16.50015 -27.10950 -28.16357 6.84239 8.10182 -9.46943 -8.66969 -10.32013 -9.46327 11.18714 1.43578 1.35537 12.16749 1.59596 1.50157 -3.72111 -4.02693 57.93579 3.92043 3.44210 0.00278 -0.06605 0.53633 0.19183 0.06426 -0.00473 0.06882 0.04249 0.00600 0.01362 0.33162 0.11226 0.01573 -0.00084 -17.08010 26.97565 -16.98223 20.97995 21.05722 2.90443 -8.80813 2.86582 -6.92591 -6.92618 -5.88766 -9.67334 -10.04946 2.44153 2.89093 -3.37893 -3.09356 -3.68248 -3.37673 3.99185 0.51232 0.48363 4.34166 0.56948 0.53580 -1.32778 -1.43691 20.67293 1.39891 1.22823 0.00099 -0.02357 0.19138 0.06845 0.02293 -0.00169 0.02456 0.01516 0.00214 0.00486 0.11833 0.04006 0.00561 -0.00030 -15.96668 25.21716 -15.87519 19.61230 19.68454 2.71509 -8.23394 2.67900 -6.47443 -6.47468 -5.50386 -9.04275 -9.39436 2.28237 2.70247 -3.15866 -2.89190 -3.44242 -3.15661 3.73163 0.47893 0.45210 4.05864 0.53235 0.50087 -1.24123 -1.34324 19.32530 1.30771 1.14816 0.00093 -0.02203 0.17890 0.06399 0.02144 -0.00158 0.02296 0.01417 0.00200 0.00454 0.11062 0.03745 0.00525 -0.00028 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 0.013139 -0.026343 0.016030 -0.025472 -0.020813 0.002543 0.019589 0.003775 -0.002815 -0.007546 -0.002432 0.001039 -0.002737 0.004402 0.002346 0.000522 -0.000624 -0.000187 -0.001422 0.001903 0.000660 0.000179 0.001843 0.000116 -0.000473 0.001040 -0.000778 -0.005728 -0.004834 0.002795 -0.000584 -0.000016 -0.000596 -0.001186 -0.000642 -0.000130 -0.000038 0.000077 0.000091 -0.000186 0.000995 0.001805 0.000873 0.000630 -0.073832 0.212721 -0.070782 0.165132 0.159723 -0.002905 0.005023 -0.000790 0.000753 -0.007312 -0.022216 -0.012836 -0.009480 0.023773 0.026893 -0.012091 -0.011570 -0.014813 -0.013720 0.027322 -0.000217 -0.000409 0.028272 -0.000864 -0.001123 0.000886 -0.001178 0.101120 0.052737 0.042247 0.003242 0.001149 0.001002 0.000662 0.000555 -0.000122 0.000481 0.000423 0.000207 0.000484 0.000863 0.001046 -0.000010 0.000654 0.060693 -0.186378 0.054752 -0.139660 -0.138909 0.000362 -0.024612 -0.002985 0.002063 0.014858 0.024648 0.011797 0.012217 -0.028175 -0.029239 0.011568 0.012194 0.014999 0.015142 -0.029225 -0.000443 0.000229 -0.030116 0.000748 0.001596 -0.001927 0.001955 -0.095392 -0.047902 -0.045042 -0.002658 -0.001133 -0.000406 0.000524 0.000087 0.000252 -0.000443 -0.000500 -0.000298 -0.000298 -0.001858 -0.002852 -0.000863 -0.001284 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 0.091570 -0.255975 0.093210 -0.200618 -0.206047 0.003709 0.011238 0.005869 0.003706 -0.004599 0.030236 0.009032 0.012755 -0.036011 -0.040310 0.021103 0.018635 0.022165 0.019540 -0.040430 0.001653 0.001278 -0.045271 0.001064 0.000587 0.001493 -0.000621 -0.133601 -0.072558 -0.067100 -0.002869 -0.001393 -0.001528 -0.001190 -0.000596 -0.000779 -0.000671 -0.000642 -0.000580 -0.000505 -0.002297 -0.002908 -0.001265 -0.001449 -0.025208 0.050558 -0.014124 0.045849 0.038900 -0.005194 -0.006871 0.001800 0.014634 -0.011742 -0.003447 -0.000033 0.000378 0.005086 0.001354 -0.000929 -0.000672 -0.004376 -0.003189 0.006800 0.000928 0.001084 0.002220 -0.001567 -0.001252 0.003450 -0.003907 0.014550 0.004772 0.010226 -0.000337 0.000390 0.001237 0.002207 0.000532 0.001066 0.000281 0.000142 0.000334 0.000234 0.000551 0.000329 0.000749 -0.000103 0.024226 -0.085051 0.029646 -0.066314 -0.065168 -0.002209 -0.009332 0.001466 0.010267 -0.004266 0.006634 0.001443 0.003521 -0.004832 -0.006488 0.004085 0.004087 0.001067 0.001637 -0.005842 0.000762 0.001003 -0.006829 -0.000891 -0.000618 0.002339 -0.002651 -0.022062 -0.010055 -0.008342 0.000147 -0.000813 -0.001951 -0.003390 -0.001448 -0.001178 -0.000345 -0.000169 -0.000401 -0.000430 -0.000879 -0.001056 -0.000793 0.000032 -0.5324 0.8295 -0.1691 0.4385 0.441 0.7831 0.7241 0.3428 -0.5985 -0.1375 0.0602 0.0773 -18.457 8.081 10.375 -6.586 2.884 3.702 -6.156 2.696 3.461 1 C 13 0.081 0.2469 0.9656 0.845 0.4969 -0.1979 -0.5287 0.832 -0.1684 -0.2039 -0.1887 0.3926 -27.359 -25.323 52.682 -9.762 -9.036 18.798 -9.126 -8.447 17.573 2 C 13 -0.5271 0.8329 -0.1687 -0.2902 0.0101 0.9569 0.7987 0.5533 0.2364 -0.1358 0.0593 0.0764 -18.22 7.964 10.256 -6.501 2.842 3.659 -6.077 2.657 3.421 3 C 13 -0.5819 -0.2003 0.7882 0.6196 0.5187 0.5892 -0.5269 0.8312 -0.1777 -0.1567 -0.1498 0.3065 -21.021 -20.105 41.126 -7.501 -7.174 14.675 -7.012 -6.706 13.718 4 C 13 0.6849 0.5448 0.4838 -0.4908 -0.1458 0.859 -0.5385 0.8258 -0.1676 -0.1572 -0.1501 0.3073 -21.097 -20.139 41.236 -7.528 -7.186 14.714 -7.037 -6.718 13.755 5 C 13 -0.5482 0.8117 -0.2017 0.3953 0.464 0.7928 0.7371 0.3548 -0.5752 -0.0049 -0.0035 0.0084 -2.593 -1.878 4.472 -0.925 -0.67 1.596 -0.865 -0.627 1.492 6 H 1 0.0815 0.2481 0.9653 -0.5296 0.8312 -0.169 0.8443 0.4975 -0.1992 -0.0276 -2.0E-4 0.0278 -14.721 -0.128 14.849 -5.253 -0.046 5.299 -4.91 -0.043 4.953 7 H 1 -0.5389 0.8315 -0.1349 -0.2424 3.0E-4 0.9702 0.8068 0.5555 0.2014 -0.0048 -0.0034 0.0083 -2.578 -1.832 4.41 -0.92 -0.654 1.574 -0.86 -0.611 1.471 8 H 1 -0.6742 -0.2681 0.6881 -0.5163 0.8374 -0.1796 0.528 0.4764 0.703 -0.0163 -0.0037 0.02 -8.684 -1.992 10.677 -3.099 -0.711 3.81 -2.897 -0.665 3.561 9 H 1 0.7559 0.548 0.3582 -0.5339 0.8326 -0.1471 -0.3789 -0.08 0.922 -0.0164 -0.0036 0.0201 -8.774 -1.926 10.7 -3.131 -0.687 3.818 -2.927 -0.642 3.569 10 H 1 -0.5822 0.8061 -0.1057 0.8089 0.5613 -0.1748 0.0815 0.1873 0.9789 -0.0449 0.0193 0.0256 -1.733 0.744 0.988 -0.618 0.266 0.353 -0.578 0.248 0.33 11 N 14 -0.4406 0.8966 -0.0449 0.8954 0.4352 -0.094 0.0648 0.0816 0.9946 -0.0173 0.0054 0.0119 -2.328 0.729 1.599 -0.831 0.26 0.57 -0.776 0.243 0.533 12 C 13 -0.6022 0.7943 -0.081 0.7607 0.54 -0.3601 0.2423 0.2784 0.9294 -0.0195 0.0061 0.0134 -2.618 0.824 1.794 -0.934 0.294 0.64 -0.873 0.275 0.598 13 C 13 -0.1988 -0.046 0.979 0.7693 0.6115 0.185 -0.6071 0.7899 -0.0861 -0.029 -0.023 0.052 -3.889 -3.086 6.975 -1.388 -1.101 2.489 -1.297 -1.029 2.327 14 C 13 0.4209 0.3816 0.8229 0.6873 0.4579 -0.5639 -0.592 0.8029 -0.0696 -0.0316 -0.0256 0.0572 -4.234 -3.438 7.673 -1.511 -1.227 2.738 -1.412 -1.147 2.559 15 C 13 -0.5917 0.8004 -0.0961 -0.3167 -0.1212 0.9408 0.7414 0.587 0.3252 -0.0282 0.0114 0.0168 -3.781 1.524 2.258 -1.349 0.544 0.806 -1.261 0.508 0.753 16 C 13 -0.5927 0.7996 -0.0963 -0.5527 -0.3169 0.7708 0.5858 0.5101 0.6298 -0.0259 0.011 0.0149 -3.472 1.476 1.997 -1.239 0.526 0.712 -1.158 0.492 0.666 17 C 13 -0.5881 0.8054 -0.0745 0.5093 0.4403 0.7394 -0.6283 -0.3969 0.6691 -0.0311 0.0126 0.0185 -4.173 1.694 2.479 -1.489 0.604 0.885 -1.392 0.565 0.827 18 C 13 -0.5922 0.8024 -0.0737 0.7028 0.5591 0.4398 -0.3941 -0.2086 0.8951 -0.0283 0.0121 0.0162 -3.797 1.627 2.169 -1.355 0.581 0.774 -1.266 0.543 0.724 19 C 13 -0.4532 -0.2268 0.862 0.6677 0.5544 0.4969 -0.5906 0.8008 -0.0998 -0.0313 -0.0266 0.0579 -4.195 -3.57 7.765 -1.497 -1.274 2.771 -1.399 -1.191 2.59 20 C 13 -0.5917 0.8039 -0.0606 -0.3439 -0.1838 0.9208 0.7291 0.5657 0.3852 -0.0015 -9.0E-4 0.0024 -0.795 -0.503 1.298 -0.284 -0.179 0.463 -0.265 -0.168 0.433 21 H 1 -0.5603 0.8184 -0.1278 -0.5463 -0.2492 0.7996 0.6226 0.5178 0.5867 -0.0014 -8.0E-4 0.0023 -0.769 -0.44 1.208 -0.274 -0.157 0.431 -0.256 -0.147 0.403 22 H 1 0.6217 0.5181 0.5874 -0.5072 -0.3052 0.806 -0.5969 0.799 -0.0731 -0.0338 -0.0289 0.0627 -4.534 -3.882 8.416 -1.618 -1.385 3.003 -1.512 -1.295 2.807 23 C 13 -0.6002 0.7934 -0.1014 0.5197 0.4832 0.7046 -0.6081 -0.3702 0.7023 -0.0016 -0.001 0.0026 -0.83 -0.544 1.373 -0.296 -0.194 0.49 -0.277 -0.181 0.458 24 H 1 -0.5617 0.825 -0.0628 0.7063 0.5177 0.4828 -0.4308 -0.2268 0.8735 -0.0015 -9.0E-4 0.0024 -0.787 -0.479 1.267 -0.281 -0.171 0.452 -0.263 -0.16 0.423 25 H 1 -0.4666 -0.241 0.851 -0.5853 0.8055 -0.0928 0.6631 0.5414 0.5169 -0.0045 -5.0E-4 0.0049 -2.391 -0.25 2.641 -0.853 -0.089 0.942 -0.798 -0.083 0.881 26 H 1 0.6327 0.5238 0.5703 -0.5926 0.8016 -0.0788 -0.4985 -0.2881 0.8176 -0.0048 -5.0E-4 0.0053 -2.568 -0.244 2.812 -0.916 -0.087 1.004 -0.857 -0.082 0.938 27 H 1 0.1055 0.1793 0.9781 0.8229 0.5365 -0.1871 -0.5583 0.8247 -0.0909 -0.0979 -0.0961 0.194 -16.756 -16.459 33.215 -5.979 -5.873 11.852 -5.589 -5.49 11.079 28 B 11 0.7841 0.5559 0.276 -0.2683 -0.0974 0.9584 -0.5597 0.8255 -0.0728 -0.0546 -0.0482 0.1028 -2.106 -1.86 3.965 -0.751 -0.664 1.415 -0.702 -0.62 1.323 29 N 14 0.6505 0.4154 -0.6359 0.468 0.4403 0.7663 -0.5983 0.796 -0.092 -0.0501 -0.0436 0.0936 -1.93 -1.681 3.612 -0.689 -0.6 1.289 -0.644 -0.561 1.205 30 N 14 0.3158 0.128 0.9402 0.8228 0.4566 -0.3385 -0.4726 0.8804 0.0388 -0.0028 -0.002 0.0048 -0.296 -0.219 0.515 -0.106 -0.078 0.184 -0.099 -0.073 0.172 31 I 127 0.0824 0.3437 0.9355 0.8451 0.4734 -0.2483 -0.5282 0.811 -0.2515 -0.0014 -9.0E-4 0.0023 -0.187 -0.122 0.31 -0.067 -0.044 0.111 -0.063 -0.041 0.103 32 C 13 -0.3788 0.3775 0.845 0.8112 0.575 0.1067 -0.4456 0.7259 -0.524 -0.0018 -0.0015 0.0033 -0.246 -0.204 0.449 -0.088 -0.073 0.16 -0.082 -0.068 0.15 33 C 13 -0.5022 0.4749 0.7227 0.7825 0.6052 0.1461 0.368 -0.6389 0.6756 -0.0032 -0.0017 0.0049 -1.727 -0.904 2.631 -0.616 -0.323 0.939 -0.576 -0.302 0.878 34 H 1 -0.064 0.6336 0.771 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-0.286 -0.173 0.459 -0.102 -0.062 0.164 -0.095 -0.058 0.153 41 C 13 0.1261 0.3219 0.9383 0.664 0.6753 -0.3209 0.737 -0.6635 0.1286 -0.0032 -0.0013 0.0045 -1.691 -0.699 2.391 -0.603 -0.25 0.853 -0.564 -0.233 0.797 42 H 1 0.0059 0.5169 0.856 0.6566 0.6436 -0.3932 0.7542 -0.5644 0.3356 -0.0013 -8.0E-4 0.0022 -0.713 -0.435 1.148 -0.254 -0.155 0.41 -0.238 -0.145 0.383 43 H 1 3.05819387e-01 4.67825255e-02 4.61363876e-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 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 53 6 6 1 1 1 6 1 1 1 6 1 1 1 0.000001522 0.000000665 -0.000002625 -0.000002343 0.000000827 0.000004807 -0.000006042 -0.000003027 -0.000004472 0.000002161 0.000001363 -0.000002919 -0.000008317 -0.000007870 -0.000005326 -0.000000070 0.000001786 -0.000001177 0.000000866 -0.000000934 -0.000003763 -0.000000579 0.000001406 0.000000495 -0.000000552 0.000002692 0.000000279 0.000001246 0.000004604 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0.000006100 -0.000002498 0.000001583 -0.000000233 -0.000000804 0.000000796 0.000000835 0.000000068 0.000000215 0.000001099 -0.000001034 0.000000827 0.000002830 0.000002172 -0.000000434 -0.000002523 -0.000000018 -0.000000692 0.000000716 -0.000001419 0.000000637 0.000000982 -0.000001246 0.014410276 0.002491653 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7908 0.7910 0.7906 0.7909 0.7909 0.7909 0.7909 0.7909 0.7909 0.7909 0.7909 0.7909 0.7910 0.7909 0.7909 0.7909 0.7909 0.7909 0.7910 0.7909 0.7909 0.7910 0.7909 0.7910 0.7909 0.7915 0.7910 0.7910 0.7909 0.7919 0.7912 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7909 0.7910 0.7910 0.7910 0.7910 0.7909 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 0.7910 open 1 1 1 -1222.01768812818 -1222.01768906320 -0.000000935024 -1222.01768912708 -0.000000063878 -1222.01768913073 -0.000000003655 -1222.01768913252 -0.000000001792 -1222.01768913271 -0.000000000182 -1222.01768913280 -0.000000000098 -1222.01768913285 -0.000000000046 -1222.01768913288 -0.000000000032 -1222.01768913286 0.000000000018 -1222.01768913288 -0.000000000020 -1222.01768913 11 0.7910 1.027425697393e+03 -7.332015309629e+03 2.802415692111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404830 LenY= 1572180628 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. 0.7910 (Enter /usr/local/CompChem/Gaussian/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 C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C H H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.04303 0.06811 -0.04268 0.05266 0.05291 0.00183 -0.00559 0.00181 -0.00438 -0.00438 -0.05044 -0.02382 -0.02468 0.00595 0.00703 -0.00826 -0.00754 -0.00898 -0.00822 0.00973 0.00031 0.00030 0.01056 0.00035 0.00033 -0.00081 -0.00088 0.04003 0.01186 0.01040 0.00000 0.00001 0.00055 0.00005 0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00000 0.00042 0.00002 0.00001 -0.00000 -48.37073 76.56783 -47.98354 59.20358 59.48458 8.19418 -25.00338 8.06945 -19.57754 -19.59488 -16.29762 -26.77307 -27.74189 6.68511 7.90124 -9.28302 -8.47488 -10.09132 -9.23878 10.93955 1.40777 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-5.41 10.935 28 B 11 0.806 0.4902 0.3319 -0.2455 -0.2335 0.9409 -0.5387 0.8398 0.0679 -0.0534 -0.047 0.1004 -2.059 -1.814 3.874 -0.735 -0.647 1.382 -0.687 -0.605 1.292 29 N 14 0.6358 0.4888 -0.5973 0.5074 0.3184 0.8007 -0.5816 0.8122 0.0456 -0.0491 -0.0426 0.0917 -1.894 -1.645 3.538 -0.676 -0.587 1.263 -0.632 -0.549 1.18 30 N 14 0.2331 -0.0372 0.9717 0.8832 0.4263 -0.1955 -0.407 0.9038 0.1322 -0.0027 -0.0021 0.0048 -0.287 -0.226 0.513 -0.102 -0.081 0.183 -0.096 -0.075 0.171 31 I 127 0.1007 0.2147 0.9715 0.8503 0.4884 -0.1961 -0.5166 0.8458 -0.1334 -0.0014 -9.0E-4 0.0023 -0.189 -0.119 0.309 -0.068 -0.043 0.11 -0.063 -0.04 0.103 32 C 13 -0.3578 0.2594 0.8971 0.8206 0.5458 0.1695 -0.4456 0.7968 -0.4081 -0.0018 -0.0015 0.0034 -0.247 -0.205 0.452 -0.088 -0.073 0.161 -0.082 -0.068 0.151 33 C 13 -0.4563 0.395 0.7974 0.8149 0.5453 0.1962 -0.3574 0.7393 -0.5707 -0.0032 -0.0017 0.0049 -1.713 -0.917 2.63 -0.611 -0.327 0.938 -0.571 -0.306 0.877 34 H 1 -0.0424 0.5359 0.8432 0.9557 0.2679 -0.1222 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1.83971 1.84182 1.84540 1.84648 1.85414 1.85431 1.86387 1.86512 1.87729 1.88743 1.89598 1.89759 1.90705 1.91603 1.91910 1.92061 1.92623 1.92947 1.93807 1.94534 1.95344 1.97085 1.99414 1.99636 2.00033 2.00633 2.01804 2.02576 2.02766 2.02956 2.03985 2.04931 2.05403 2.06034 2.06206 2.06980 2.08949 2.09134 2.09706 2.10341 2.12397 2.13135 2.14787 2.18830 2.20869 2.21206 2.21993 2.23097 2.23856 2.24558 2.24721 2.25263 2.26117 2.26645 2.28504 2.30096 2.30563 2.31249 2.33010 2.33589 2.39036 2.39761 2.40309 2.40640 2.41707 2.42761 2.43924 2.45332 2.46735 2.47726 2.47951 2.48515 2.49217 2.49798 2.52161 2.52407 2.52529 2.54203 2.56352 2.58385 2.62656 2.63634 2.64979 2.65849 2.67073 2.67246 2.68893 2.71389 2.72120 2.72834 2.73762 2.74750 2.75024 2.77430 2.78765 2.78862 2.80352 2.80521 2.81957 2.82055 2.82473 2.84483 2.85855 2.92068 2.92522 2.92778 2.94937 2.95008 2.95342 3.00243 3.00866 3.02492 3.02771 3.04201 3.06661 3.06774 3.08113 3.09975 3.11178 3.14189 3.16003 3.16340 3.18100 3.18246 3.20608 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0.85761 0.87282 0.87491 0.87575 0.88600 0.89593 0.90578 0.91096 0.93337 0.94157 0.95705 0.96357 0.98001 0.98971 1.01098 1.02225 1.03619 1.04591 1.06779 1.08333 1.10697 1.11293 1.11999 1.13070 1.15502 1.16602 1.16800 1.17674 1.18158 1.18720 1.19479 1.20223 1.21049 1.22854 1.24184 1.25719 1.26585 1.28119 1.28720 1.29948 1.31046 1.31746 1.32612 1.33402 1.34066 1.34188 1.34300 1.34484 1.35116 1.36133 1.37478 1.38991 1.39382 1.40744 1.41220 1.43392 1.43798 1.44267 1.49479 1.50156 1.51504 1.55278 1.55642 1.56016 1.57469 1.58286 1.59122 1.59824 1.61809 1.63164 1.64106 1.67022 1.67211 1.71663 1.73271 1.73927 1.74419 1.76416 1.76867 1.77455 1.78256 1.79162 1.79638 1.80796 1.81038 1.82147 1.83058 1.84017 1.84228 1.84367 1.84689 1.84775 1.85526 1.85598 1.86458 1.86658 1.88147 1.89115 1.89767 1.89877 1.90795 1.91596 1.91923 1.92177 1.92683 1.93149 1.93950 1.94642 1.95501 1.97168 1.99495 1.99711 2.00133 2.00709 2.02069 2.02708 2.02930 2.03092 2.04041 2.04945 2.05671 2.06320 2.06499 2.06989 2.09294 2.09738 2.09946 2.10649 2.12456 2.13791 2.14965 2.19083 2.20901 2.21341 2.22140 2.23205 2.23880 2.24550 2.24767 2.25257 2.26131 2.26634 2.29097 2.30145 2.30825 2.31223 2.33093 2.33775 2.39208 2.39850 2.40599 2.41046 2.42214 2.42898 2.44066 2.45351 2.46861 2.47742 2.47974 2.49017 2.49450 2.49965 2.52451 2.52609 2.52681 2.54214 2.56394 2.58537 2.62659 2.63633 2.65027 2.65952 2.67190 2.67478 2.68948 2.71394 2.72196 2.72952 2.73860 2.75135 2.75398 2.77541 2.78841 2.79008 2.80404 2.80722 2.82029 2.82096 2.83059 2.84538 2.85989 2.92242 2.92719 2.92896 2.94959 2.95080 2.95399 3.00348 3.00933 3.02494 3.02773 3.04432 3.06686 3.06950 3.08177 3.10118 3.11232 3.14211 3.16008 3.16347 3.18189 3.18331 3.20774 3.25244 3.27034 3.45049 3.46258 3.51436 3.63391 3.73330 3.76347 18.91206 19.07987 19.32276 56.72744 2-A. 3.85060954e-01 5.86641399e-03 4.72910704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9787 0.0149 1.2020 1.5502 -140.7585 -162.3275 -153.2018 12.1484 0.9447 -3.4987 11.3374 -10.2316 -1.1058 12.1484 0.9447 -3.4987 36.8377 -95.8822 -26.5098 47.3180 -52.5343 -9.5955 -2.5156 -40.3374 -11.0187 -7.4839 -4896.7302 -3334.9408 -2810.7875 109.4427 2.3234 15.4275 57.9389 -46.6098 45.0324 -1308.6405 -1242.7087 -1051.1631 8.3203 -7.9954 51.3021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.1913,3.4315,.307;2.7075,3.5043,-.9973;1.9933,2.8584,-2.0207;.8332,2.1777,-1.7448;1.0297,2.745,.5628;2.7008,3.9164,1.1411;3.63,4.0456,-1.209;2.3459,2.8825,-3.0528;.2361,1.6572,-2.4973;.5842,2.6507,1.5558;.3349,2.1036,-.4523;-1.7856,.5961,-1.1863;-1.4944,1.0503,1.2313;-2.7954,-.0549,-.4303;-2.6195,.2126,1.0115;-2.6297,-.2366,-3.1391;-3.7448,-.8254,-1.0865;-1.8231,.9964,3.4934;-3.3544,-.2354,2.1;-3.6548,-.9151,-2.4778;-2.5488,-.2997,-4.2296;-4.5356,-1.3491,-.543;-2.9417,.1709,3.3716;-1.4886,1.32,4.4849;-4.2239,-.8863,1.9768;-4.3717,-1.5074,-3.0493;-3.48,-.1503,4.2651;-.8553,1.3484,-.1703;-1.1079,1.432,2.4546;-1.7106,.5045,-2.5183;.8234,-2.0142,-.3882;2.4702,-1.2992,.9123;1.8384,-.6586,2.1417;1.2015,.1987,1.8866;1.2306,-1.3775,2.7095;2.6453,-.2965,2.8024;3.3152,-2.5111,1.2879;3.7491,-2.9968,.4023;4.1446,-2.175,1.9341;2.7315,-3.2576,1.845;3.2768,-.2876,.1067;2.6654,.5702,-.2026;4.0973,.0935,.7391;3.7198,-.7416,-.7911; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 126 C1[X(C19H20BIN3)] 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 0 407.93886999999984 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.1913,3.4315,.307;2.7075,3.5043,-.9973;1.9933,2.8584,-2.0207;.8332,2.1777,-1.7448;1.0297,2.745,.5628;2.7008,3.9164,1.1411;3.63,4.0456,-1.209;2.3459,2.8825,-3.0528;.2361,1.6572,-2.4973;.5842,2.6507,1.5558;.3349,2.1036,-.4523;-1.7856,.5961,-1.1863;-1.4944,1.0503,1.2313;-2.7954,-.0549,-.4303;-2.6195,.2126,1.0115;-2.6297,-.2366,-3.1391;-3.7448,-.8254,-1.0865;-1.8231,.9964,3.4934;-3.3544,-.2354,2.1;-3.6548,-.9151,-2.4778;-2.5488,-.2998,-4.2296;-4.5356,-1.3491,-.543;-2.9417,.1709,3.3716;-1.4886,1.32,4.4849;-4.2239,-.8863,1.9768;-4.3717,-1.5074,-3.0493;-3.48,-.1503,4.2651;-.8553,1.3484,-.1703;-1.1079,1.432,2.4546;-1.7106,.5045,-2.5183;.8234,-2.0142,-.3882;2.4702,-1.2992,.9123;1.8384,-.6586,2.1417;1.2015,.1987,1.8866;1.2306,-1.3775,2.7095;2.6453,-.2965,2.8024;3.3152,-2.5111,1.2879;3.7491,-2.9968,.4023;4.1446,-2.175,1.9341;2.7315,-3.2576,1.845;3.2768,-.2876,.1067;2.6654,.5702,-.2026;4.0973,.0935,.7391;3.7198,-.7416,-.7911; 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 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_tBuI_a.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 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 33 37 37 37 41 41 41 2 5 6 3 7 4 8 9 11 10 11 34 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 34 32 33 37 41 34 35 36 38 39 40 42 43 44 1.4046 1.3733 1.091 1.4053 1.0903 1.3731 1.091 1.0925 1.3872 1.0924 1.3873 2.55 1.4376 1.4196 1.5696 1.3373 1.4198 1.569 1.3385 1.4768 1.3876 1.3877 1.3959 1.0953 1.3339 1.3971 1.0932 1.3956 1.0953 1.3343 1.3972 1.0931 1.0915 1.0915 2.6789 2.2169 1.5235 1.5244 1.5241 1.0981 1.0994 1.1039 1.0993 1.1038 1.0993 1.0979 1.1038 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 31 31 31 33 33 37 32 32 32 34 34 35 10 10 29 32 32 32 38 38 39 32 32 32 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 34 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 34 34 16 33 37 41 37 41 41 34 35 36 35 36 36 29 33 33 38 39 40 39 40 40 42 43 44 43 44 44 120.645 121.0107 118.3442 117.753 121.1324 121.1144 120.7259 120.9692 118.3048 124.0196 121.142 114.8382 123.8783 121.2267 114.8939 95.8676 118.5047 120.5448 120.9299 107.2605 122.6126 130.1159 107.2508 122.5873 130.1376 110.6141 119.3046 130.0731 110.6359 119.2535 130.105 119.8566 123.7523 116.391 117.5525 121.718 120.7293 119.9052 123.6929 116.4018 117.6169 121.6758 120.7069 119.1985 119.8725 120.929 119.2241 119.8605 120.9152 127.9914 127.7568 104.2258 117.6253 85.6337 118.482 117.5788 107.5155 107.4517 107.2887 111.4257 111.5241 111.3806 112.4167 111.782 108.5311 108.0472 107.8737 108.0301 51.4056 157.1128 144.1147 111.809 108.5845 111.7434 108.0291 108.5376 107.9999 111.8875 108.6475 111.7659 107.7999 108.4812 108.1142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 13 18 18 31 31 31 37 37 37 41 41 41 31 31 31 33 33 33 41 41 41 31 31 31 33 33 33 37 37 37 32 32 35 35 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 34 34 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 34 34 34 34 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 34 34 34 34 34 34 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 34 34 4 28 4 28 29 33 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 34 18 34 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 34 13 34 18 27 18 27 10 33 10 33 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 10 29 10 29 10 29 0.2551 -179.8802 -179.7912 0.0736 179.7063 0.1102 -0.2486 -179.8448 -0.2159 179.9212 179.9193 0.0565 -179.9968 -0.1897 -0.1303 179.6767 0.5511 -177.8106 -179.6251 2.0132 -107.1216 72.4977 -0.5117 177.8435 179.858 -1.7868 -136.9692 82.249 -3.508 174.3392 178.1704 -3.9824 0.4702 -178.5905 179.3806 0.3199 177.2738 -0.9704 -1.526 -179.7702 -0.1932 178.4462 -0.9144 178.307 -179.2865 -0.0651 -177.11 1.1398 1.0958 179.3456 -0.0198 119.9703 -177.9861 -57.996 0.2902 -178.8217 179.2198 0.1079 -0.2085 179.5898 -179.0595 0.7387 0.1211 -179.6394 179.1684 -0.5921 179.9813 0.0766 0.1308 -179.7739 -0.0329 -179.8882 -0.0006 179.903 -179.801 0.1027 -179.8791 -0.0223 0.0144 179.8712 0.0454 -100.6847 179.9423 79.2122 -0.0978 -179.9531 179.6651 -0.1902 92.8127 -111.9912 -148.0014 7.1947 -60.7954 60.9222 179.9667 -178.2905 -56.5729 62.4716 56.5573 178.2749 -62.6805 60.7158 179.8098 -61.172 178.2495 -62.6564 56.3618 -56.5184 62.5757 -178.4061 60.3882 179.2871 -61.4992 -57.1016 61.7973 -178.9889 177.7212 -63.3799 55.8338 -97.7797 139.6857 138.4001 15.8655 21.8413 -100.6933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00043 0.00154 0.00252 0.00341 0.00432 0.00451 0.00542 0.00900 0.01026 0.01239 0.01438 0.01471 0.01558 0.01644 0.01721 0.01762 0.01826 0.01966 0.02091 0.02195 0.02200 0.02323 0.02363 0.02479 0.02544 0.02617 0.02678 0.02707 0.02804 0.02905 0.03028 0.03070 0.03145 0.03380 0.03540 0.03823 0.03837 0.04340 0.04446 0.04519 0.04625 0.04924 0.05702 0.06458 0.06987 0.07565 0.08100 0.10692 0.10759 0.11022 0.11141 0.11544 0.11727 0.11915 0.11942 0.12128 0.12471 0.12625 0.13016 0.13101 0.13139 0.13795 0.14166 0.14312 0.14530 0.15001 0.15630 0.15641 0.16477 0.18300 0.18583 0.19153 0.19314 0.19363 0.19533 0.20011 0.20901 0.21523 0.21823 0.22776 0.23211 0.26964 0.27305 0.27778 0.28443 0.30010 0.31791 0.32342 0.32371 0.33159 0.33282 0.33616 0.33649 0.33864 0.34679 0.34791 0.34838 0.34860 0.35339 0.35438 0.35520 0.35719 0.36173 0.36206 0.36328 0.36669 0.36707 0.36757 0.36828 0.37008 0.38617 0.40952 0.42292 0.42854 0.43370 0.44999 0.45995 0.46232 0.46401 0.47024 0.51483 0.52416 0.54683 0.56346 0.57252 Angle between quadratic step and forces= 78.68 degrees. 1 2 0.00045307 0.00000016 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.65437 2.59521 2.06177 2.65559 2.06040 2.59484 2.06160 2.06459 2.62134 2.06433 2.62164 4.81876 2.71666 2.68257 2.96602 2.52712 2.68304 2.96496 2.52943 2.79081 2.62223 2.62238 2.63782 2.06987 2.52070 2.64016 2.06582 2.63730 2.06982 2.52141 2.64041 2.06571 2.06261 2.06260 5.06242 4.18927 2.87905 2.88067 2.88014 2.07514 2.07749 2.08607 2.07739 2.08594 2.07731 2.07477 2.08589 2.07735 2.10565 2.11204 2.06550 2.05518 2.11416 2.11385 2.10707 2.11131 2.06481 2.16455 2.11433 2.00430 2.16208 2.11581 2.00528 1.67321 2.06830 2.10390 2.11062 1.87205 2.13999 2.27095 1.87188 2.13955 2.27133 1.93058 2.08226 2.27020 1.93096 2.08137 2.27076 2.09189 2.15989 2.03141 2.05168 2.12438 2.10712 2.09274 2.15885 2.03159 2.05280 2.12364 2.10673 2.08041 2.09217 2.11061 2.08085 2.09196 2.11037 2.23387 2.22978 1.81908 2.05295 1.49459 2.06790 2.05214 1.87650 1.87539 1.87254 1.94475 1.94646 1.94396 1.96204 1.95096 1.89422 1.88578 1.88275 1.88548 0.89720 2.74214 2.51528 1.95143 1.89516 1.95029 1.88546 1.89434 1.88495 1.95280 1.89626 1.95068 1.88146 1.89335 1.88695 0.00445 -3.13950 -3.13795 0.00128 3.13647 0.00192 -0.00434 -3.13888 -0.00377 3.14022 3.14018 0.00099 -3.14154 -0.00331 -0.00227 3.13595 0.00962 -3.10338 -3.13505 0.03514 -1.86962 1.26532 -0.00893 3.10395 3.13911 -0.03119 -2.39056 1.43552 -0.06123 3.04279 3.10966 -0.06951 0.00821 -3.11699 3.13078 0.00558 3.09401 -0.01694 -0.02663 -3.13758 -0.00337 3.11447 -0.01596 3.11204 -3.12914 -0.00114 -3.09115 0.01989 0.01912 3.13017 -0.00035 2.09388 -3.10644 -1.01222 0.00507 -3.12103 3.12798 0.00188 -0.00364 3.13443 -3.12518 0.01289 0.00211 -3.13530 3.12708 -0.01033 3.14127 0.00134 0.00228 -3.13765 -0.00058 -3.13964 -0.00001 3.13990 -3.13812 0.00179 -3.13948 -0.00039 0.00025 3.13934 0.00079 -1.75728 3.14058 1.38251 -0.00171 -3.14077 3.13575 -0.00332 1.61989 -1.95462 -2.58311 0.12557 -1.06108 1.06329 3.14101 -3.11176 -0.98738 1.09034 0.98711 3.11148 -1.09398 1.05969 3.13827 -1.06765 3.11104 -1.09356 0.98370 -0.98643 1.09215 -3.11377 1.05397 3.12915 -1.07336 -0.99661 1.07857 -3.12395 3.10182 -1.10619 0.97448 -1.70658 2.43797 2.41554 0.27691 0.38120 -1.75743 0.00001 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0.00002 -0.00015 0.00001 -0.00001 -0.00006 -0.00008 0.00005 0.00002 0.00022 0.00020 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 0.00008 0.00042 0.00008 0.00043 -0.00000 -0.00003 0.00002 -0.00001 0.00018 -0.00031 0.00002 -0.00047 -0.00005 -0.00003 -0.00002 -0.00006 -0.00003 -0.00003 -0.00008 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 0.00037 0.00111 0.00034 0.00109 0.00037 0.00111 2.65440 2.59517 2.06177 2.65560 2.06040 2.59483 2.06160 2.06459 2.62137 2.06432 2.62171 4.81891 2.71659 2.68255 2.96606 2.52712 2.68305 2.96503 2.52941 2.79081 2.62223 2.62237 2.63782 2.06987 2.52071 2.64017 2.06582 2.63728 2.06982 2.52143 2.64043 2.06571 2.06261 2.06260 5.06244 4.18928 2.87903 2.88068 2.88013 2.07514 2.07749 2.08608 2.07739 2.08594 2.07731 2.07478 2.08590 2.07735 2.10567 2.11202 2.06549 2.05517 2.11415 2.11386 2.10708 2.11131 2.06480 2.16455 2.11433 2.00429 2.16215 2.11580 2.00521 1.67332 2.06828 2.10392 2.11063 1.87207 2.14000 2.27093 1.87188 2.13954 2.27135 1.93059 2.08227 2.27019 1.93097 2.08137 2.27075 2.09190 2.15988 2.03140 2.05167 2.12438 2.10713 2.09277 2.15884 2.03157 2.05280 2.12366 2.10672 2.08041 2.09216 2.11061 2.08085 2.09198 2.11035 2.23389 2.22979 1.81906 2.05296 1.49419 2.06816 2.05213 1.87650 1.87540 1.87251 1.94472 1.94648 1.94398 1.96206 1.95097 1.89424 1.88578 1.88271 1.88548 0.89718 2.74189 2.51530 1.95142 1.89517 1.95029 1.88546 1.89433 1.88496 1.95280 1.89628 1.95068 1.88147 1.89334 1.88693 0.00445 -3.13950 -3.13795 0.00129 3.13634 0.00192 -0.00447 -3.13889 -0.00376 3.14020 3.14018 0.00096 -3.14153 -0.00332 -0.00224 3.13597 0.00962 -3.10336 -3.13506 0.03514 -1.86988 1.26495 -0.00893 3.10394 3.13923 -0.03109 -2.39064 1.43580 -0.06129 3.04291 3.10961 -0.06938 0.00822 -3.11704 3.13084 0.00558 3.09418 -0.01691 -0.02651 -3.13760 -0.00337 3.11453 -0.01589 3.11225 -3.12932 -0.00117 -3.09135 0.01984 0.01919 3.13038 -0.00037 2.09392 -3.10677 -1.01247 0.00502 -3.12124 3.12799 0.00174 -0.00363 3.13443 -3.12524 0.01282 0.00216 -3.13528 3.12730 -0.01014 3.14127 0.00134 0.00229 -3.13764 -0.00058 -3.13964 -0.00002 3.13989 -3.13811 0.00180 -3.13955 -0.00043 0.00019 3.13931 0.00087 -1.75686 3.14067 1.38294 -0.00171 -3.14081 3.13577 -0.00333 1.62007 -1.95492 -2.58309 0.12510 -1.06113 1.06326 3.14099 -3.11181 -0.98742 1.09031 0.98703 3.11143 -1.09403 1.05967 3.13826 -1.06765 3.11102 -1.09358 0.98369 -0.98643 1.09215 -3.11376 1.05387 3.12907 -1.07344 -0.99670 1.07850 -3.12402 3.10173 -1.10626 0.97441 -1.70621 2.43909 2.41588 0.27799 0.38158 -1.75632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002493 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.068008e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 473 A 448 A 448 782 473 93 92 2280.1969698078 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 -0.0407388157 0.000000 1.404630 0.000000 2.405438 1.405280 0.000000 2.761653 2.414979 1.373131 0.000000 1.373324 2.413609 2.759726 2.384453 0.000000 1.091040 2.177715 3.408380 3.852236 2.121114 0.000000 2.178394 1.090319 2.178792 3.405683 3.404781 2.530447 0.000000 3.407938 2.177792 1.090953 2.120442 3.850237 4.334044 2.530080 0.000000 3.851669 3.430736 2.181228 1.092533 3.343286 4.941332 4.345430 2.502269 0.000000 2.179880 3.428597 3.849682 3.343565 1.092396 2.500821 4.343607 4.939301 4.187552 0.000000 2.405431 2.808596 2.404123 1.387155 1.387313 3.379733 3.898912 3.378386 2.095478 2.096146 0.000000 5.107392 5.355549 4.482702 3.109869 3.950088 6.047234 6.420956 5.077550 2.632904 4.166048 2.703327 0.000000 4.484336 5.352134 5.099925 3.942807 3.112924 5.081626 6.417714 6.038144 4.155186 2.643341 2.700118 2.477006 0.000000 6.129167 6.578194 5.826603 4.458618 4.843321 6.960570 7.662079 6.476135 4.049010 4.763040 3.802510 1.419556 2.382191 0.000000 5.831100 6.576314 6.121482 4.835218 4.464446 6.483897 7.660228 6.950005 4.748990 4.062543 3.800967 2.381674 1.419805 1.476832 0.000000 6.969410 6.860591 5.674657 4.445663 5.998769 7.998840 7.825993 5.873075 3.494436 6.380192 4.635099 2.284586 4.695196 2.719961 4.174773 0.000000 7.436426 7.770896 6.882499 5.514455 6.185781 8.306175 8.839076 7.396745 4.899097 6.148548 5.062146 2.422583 3.735552 1.387627 2.597126 2.408974 0.000000 5.674334 6.854363 6.959712 5.990808 4.447961 5.875825 7.819634 7.986955 6.369124 3.505136 4.631604 4.696912 2.286513 4.176845 2.721920 6.794179 5.290335 0.000000 6.885947 7.766982 7.426322 6.175852 5.519645 7.404253 8.835103 8.292597 6.132630 4.913083 5.059320 3.735237 2.422232 2.597533 1.387705 5.288957 3.264083 2.409163 0.000000 7.799073 7.886867 6.808035 5.499479 6.677325 8.765493 8.904323 7.124693 4.664362 6.852277 5.397523 2.728687 4.720955 2.381375 3.810328 1.395876 1.397115 6.531839 4.637745 0.000000 7.547974 7.248996 5.956820 4.873336 6.711449 8.612701 8.135336 5.955665 3.819182 7.210476 5.325389 3.262953 5.723230 3.815193 5.266494 1.095329 3.403764 7.864572 6.380966 2.161140 0.000000 8.296246 8.730676 7.906523 6.534959 6.996919 9.106415 9.809345 8.459380 5.968775 6.827502 5.970864 3.429265 4.260685 2.171540 2.919989 3.407326 1.093187 5.399205 3.101709 2.169756 4.317359 0.000000 6.809622 7.881145 7.788063 6.667373 5.503392 7.130354 8.898468 8.751284 6.837496 4.677439 5.393877 4.721337 2.729231 3.811321 2.382364 6.530831 4.638087 1.395599 1.397244 5.991931 7.625830 4.491570 0.000000 5.954419 7.241088 7.537507 6.703406 4.873960 5.955983 8.127130 8.600180 7.200008 3.827159 5.321262 5.724913 3.264814 5.268526 3.817120 7.864513 6.382322 1.095302 3.404198 7.626809 8.926952 6.456613 2.161390 0.000000 7.911228 8.727457 8.285994 6.986615 6.541175 8.468587 9.806032 9.092028 6.810255 5.983800 5.968575 4.260061 3.428775 2.919908 2.171123 5.397802 3.101182 3.407191 1.093127 4.490963 6.455210 2.580813 2.169587 4.317478 0.000000 8.873041 8.913111 7.786605 6.509360 7.765672 9.848726 9.912095 8.024810 5.617036 7.940851 6.475801 3.818829 5.757074 3.384336 4.745357 2.158127 2.170443 7.454667 5.400771 1.091486 2.484805 2.516713 6.788913 8.548189 5.066545 0.000000 7.788421 8.906986 8.861209 7.755098 6.513616 8.031187 9.905752 9.833190 7.925071 5.630595 6.472087 5.757193 3.819407 4.745947 3.385016 7.453335 5.400510 2.157745 2.170410 6.788412 8.546875 5.066432 1.091480 2.485119 2.516218 7.492509 0.000000 3.721484 4.245717 3.717403 2.453121 2.457949 4.578296 5.335959 4.572832 2.588753 2.597605 1.437596 1.569551 1.568989 2.408494 2.408073 3.804476 3.730085 3.805675 3.729341 4.276092 4.697013 4.578130 4.275995 4.698188 4.577280 5.367388 5.367266 0.000000 4.415331 5.546869 5.628583 4.686025 3.142034 4.733298 6.534617 6.660714 5.136020 2.270764 3.314089 3.796564 1.338517 3.658023 2.419619 6.032351 4.958661 1.334271 2.820063 6.026974 7.053620 5.335602 2.407062 2.068732 3.913115 7.041698 3.377611 2.638358 0.000000 5.636922 5.552699 4.416718 3.141420 4.692823 6.670299 6.540328 4.732461 2.262489 5.144919 3.318078 1.337294 3.795257 2.418629 3.656562 1.333897 2.820725 6.032855 4.957641 2.407648 2.068306 3.913844 6.026385 7.054047 5.334548 3.378014 7.040876 2.637558 5.094439 0.000000 5.657831 5.863092 5.270391 4.405963 4.857697 6.405945 6.728494 5.779007 4.274704 5.059394 4.147243 3.775910 4.169633 4.115378 4.332550 4.759285 4.771706 5.579848 5.177724 5.062465 5.391406 5.402283 5.752060 6.341126 5.686879 5.858947 6.606518 3.764641 4.866990 4.159591 0.000000 4.777459 5.174634 5.110389 4.672098 4.307275 5.225737 5.866166 5.764062 5.035584 4.424101 4.242757 5.109591 4.619519 5.574725 5.310410 6.599328 6.545677 5.510427 6.038903 7.011119 7.254503 7.155501 6.123576 5.941108 6.790820 7.908801 6.925775 4.386426 4.758262 5.700966 2.216866 0.000000 4.496654 5.285718 5.451586 4.915290 3.838144 4.761904 6.047043 6.307198 5.426920 3.587158 4.076730 5.077746 3.854474 5.334074 4.680780 6.930295 6.451504 4.239457 5.210216 7.182042 7.744049 6.950717 5.005029 4.524917 6.068886 8.138389 5.749149 4.077958 3.626192 5.971952 3.044440 1.523527 0.000000 3.731735 4.638110 4.792539 4.151978 2.874938 4.077369 5.502647 5.736789 4.719963 2.549980 3.138504 4.303839 2.902112 4.626819 3.919930 6.334403 5.861209 3.516537 4.581474 6.623612 7.191721 6.419677 4.401327 3.904492 5.533573 7.637703 5.262604 3.127761 2.678920 5.289306 3.196085 2.191568 1.098117 0.000000 5.460902 6.305049 6.395297 5.712937 4.652233 5.713732 7.107858 7.252315 6.108145 4.239682 4.787231 5.307482 3.937599 5.274099 4.498325 7.099927 6.282441 3.946534 4.764241 7.140667 7.974714 6.620281 4.499333 4.221730 5.525393 8.035339 5.110342 4.480455 3.664230 6.286659 3.188550 2.184668 1.099363 1.778330 0.000000 4.509033 5.374755 5.800142 5.484742 4.108092 4.528994 5.992922 6.669324 6.140725 3.806310 4.657450 6.028184 4.628092 6.333238 5.584318 7.945435 7.499101 4.702715 6.040965 8.243453 8.742278 7.991507 5.635318 4.746914 6.943741 9.216674 6.299187 4.878200 4.146679 6.922796 4.055846 2.146804 1.103902 1.780047 1.782821 0.000000 6.127005 6.463499 6.444101 6.110811 5.777150 6.458484 7.023091 6.990888 6.417443 5.845845 5.762480 6.464833 5.984867 6.806201 6.535694 7.753219 7.636931 6.600694 7.093763 8.081348 8.349765 8.144735 7.119236 6.926424 7.742914 8.882955 7.785345 5.866417 6.039268 6.988488 3.043877 1.524385 2.518260 3.488494 2.766143 2.765332 0.000000 6.615034 6.731105 6.575497 6.315628 6.355183 7.031113 7.225283 6.962217 6.512187 6.575759 6.196864 6.787141 6.675347 7.223488 7.157543 7.800548 7.942948 7.520009 7.808160 8.212567 8.269923 8.499696 7.976096 7.920664 8.396602 8.948724 8.676638 6.356792 6.885961 7.113139 3.185950 2.185718 3.484748 4.348000 3.779990 3.777635 1.099307 0.000000 6.155996 6.550828 6.753120 6.591327 5.982411 6.310235 6.988557 7.326899 7.042723 6.008899 6.206095 7.251406 6.534120 7.632094 7.232209 8.682448 8.554999 6.935636 7.747541 9.048902 9.290250 9.064397 7.601669 7.103201 8.467273 9.889755 8.226022 6.468528 6.392972 7.828567 4.055772 2.148194 2.767859 3.781413 3.119081 2.555547 1.103832 1.782707 0.000000 6.884914 7.335080 7.272918 6.784742 6.369558 7.208549 7.966889 7.863786 7.017038 6.293040 6.305912 6.666634 6.065698 6.780932 6.431972 7.918953 7.513465 6.446587 6.799755 8.059719 8.575038 7.883871 6.802222 6.762648 7.349713 8.801901 7.354909 6.175907 6.091368 7.274888 3.189699 2.184872 2.764142 3.780101 2.556339 3.113229 1.099265 1.784725 1.782343 0.000000 3.879483 3.990198 4.008872 3.934075 3.801829 4.367538 4.542284 4.571538 4.450765 4.240666 3.832134 5.299126 5.081243 6.100380 5.986248 6.739746 7.142543 6.255195 6.924507 7.424329 7.262316 7.910893 7.038422 6.668026 7.753510 8.363494 7.935071 4.452821 5.262623 5.691409 3.040661 1.524103 2.519500 2.776987 3.485579 2.768705 2.518060 2.765848 2.766720 3.484271 0.000000 2.944757 3.040109 2.998847 2.884266 2.826797 3.606086 3.744527 3.684067 3.514036 3.428039 2.800831 4.558427 4.426090 5.501176 5.434305 6.108264 6.619591 5.829983 6.495286 6.879457 6.645333 7.460098 6.661353 6.308021 7.371161 7.870204 7.631857 3.605796 4.694797 4.951306 3.179126 2.185388 2.773077 2.577990 3.785848 3.127626 3.484042 3.776738 3.780237 4.341630 1.097922 0.000000 3.868125 4.071938 4.437215 4.600916 4.058548 4.089844 4.430890 5.022460 5.275322 4.421351 4.429009 6.210370 5.694326 6.992837 6.723412 7.771858 8.104085 6.591896 7.582124 8.453479 8.307436 8.846010 7.515585 6.836567 8.469682 9.414848 8.361101 5.189475 5.641728 6.671696 4.053651 2.148744 2.763264 3.116727 3.776810 2.553004 2.774296 3.127949 2.564429 3.783960 1.103806 1.778977 0.000000 4.577915 4.369818 4.177713 4.214782 4.607158 5.144784 4.806230 4.487466 4.560919 5.181438 4.434829 5.679375 5.872727 6.561270 6.659322 6.788519 7.470928 7.218146 7.658924 7.567033 7.163373 8.281436 7.907986 7.695101 8.413411 8.435554 8.817706 5.068063 6.210142 5.833113 3.189263 2.184920 3.485394 3.794272 4.342189 3.777042 2.759890 2.551588 3.108331 3.775746 1.099287 1.782987 1.783632 0.000000 C19H20BIN3(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 0 407.93886999999984 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.3122,3.3409,.6632;2.7863,3.58,-.6372;2.0228,3.0934,-1.7119;.8561,2.4045,-1.4885;1.1433,2.6491,.8659;2.861,3.6978,1.536;3.7143,4.1266,-.8073;2.3413,3.2504,-2.7434;.2217,2.003,-2.2822;.7289,2.4296,1.8525;.3995,2.1655,-.2006;-1.7806,.8139,-1.0539;-1.398,.9296,1.3906;-2.7803,.0863,-.3566;-2.55,.1519,1.1007;-2.7094,.271,-3.0694;-3.7697,-.5689,-1.076;-1.6524,.5755,3.6352;-3.259,-.4252,2.1447;-3.7283,-.4706,-2.469;-2.6665,.355,-4.1606;-4.5545,-1.1459,-.5798;-2.7943,-.2036,3.4436;-1.2772,.7547,4.6485;-4.1478,-1.036,1.9664;-4.4781,-.9654,-3.0889;-3.3103,-.6324,4.3046;-.7988,1.4026,.0198;-.9617,1.1338,2.6394;-1.7522,.9026,-2.388;.7887,-1.9318,-.711;2.495,-1.4328,.6134;1.9204,-.9527,1.9402;1.2965,-.0563,1.8266;1.3144,-1.7299,2.4274;2.7575,-.6998,2.614;3.322,-2.701,.7909;3.7142,-3.0703,-.1673;4.1805,-2.4723,1.446;2.7391,-3.5045,1.263;3.2989,-.3373,-.0769;2.6987,.5665,-.2452;4.1491,-.062,.5709;3.7005,-.6738,-1.0433; 0.2035443 0.1706048 0.1550474 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= 471 471 471 471 471 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1222.01768913289 -1222.01768913 1 0.7910 1.027425697408e+03 -7.332015309330e+03 2.802415691798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404830 LenY= 1572180628 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. 0.7910 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. 13246 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= 6.58D-14 1.00D-09 XBig12= 4.39D+02 1.34D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.58D-14 1.00D-09 XBig12= 5.28D+01 1.84D+00. 132 vectors produced by pass 2 Test12= 6.58D-14 1.00D-09 XBig12= 1.81D+00 2.86D-01. 132 vectors produced by pass 3 Test12= 6.58D-14 1.00D-09 XBig12= 4.75D-02 3.68D-02. 132 vectors produced by pass 4 Test12= 6.58D-14 1.00D-09 XBig12= 6.89D-04 4.01D-03. 132 vectors produced by pass 5 Test12= 6.58D-14 1.00D-09 XBig12= 6.31D-06 3.14D-04. 132 vectors produced by pass 6 Test12= 6.58D-14 1.00D-09 XBig12= 4.88D-08 1.93D-05. 90 vectors produced by pass 7 Test12= 6.58D-14 1.00D-09 XBig12= 3.66D-10 1.31D-06. 24 vectors produced by pass 8 Test12= 6.58D-14 1.00D-09 XBig12= 3.04D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 6.58D-14 1.00D-09 XBig12= 2.96D-14 1.23D-08. 1 vectors produced by pass 10 Test12= 6.58D-14 1.00D-09 XBig12= 3.89D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1042 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.91 Bohr**3. 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Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C19H20BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.93886999999984 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.1913,3.4315,.307;2.7075,3.5043,-.9973;1.9933,2.8584,-2.0207;.8332,2.1777,-1.7448;1.0297,2.745,.5628;2.7008,3.9164,1.1411;3.63,4.0456,-1.209;2.3459,2.8825,-3.0528;.2361,1.6572,-2.4973;.5842,2.6507,1.5558;.3349,2.1036,-.4523;-1.7856,.5961,-1.1863;-1.4944,1.0503,1.2313;-2.7954,-.0549,-.4303;-2.6195,.2126,1.0115;-2.6297,-.2366,-3.1391;-3.7448,-.8254,-1.0865;-1.8231,.9964,3.4934;-3.3544,-.2354,2.1;-3.6548,-.9151,-2.4778;-2.5488,-.2998,-4.2296;-4.5356,-1.3491,-.543;-2.9417,.1709,3.3716;-1.4886,1.32,4.4849;-4.2239,-.8863,1.9768;-4.3717,-1.5074,-3.0493;-3.48,-.1503,4.2651;-.8553,1.3484,-.1703;-1.1079,1.432,2.4546;-1.7106,.5045,-2.5183;.8234,-2.0142,-.3882;2.4702,-1.2992,.9123;1.8384,-.6586,2.1417;1.2015,.1987,1.8866;1.2306,-1.3775,2.7095;2.6453,-.2965,2.8024;3.3152,-2.5111,1.2879;3.7491,-2.9968,.4023;4.1446,-2.175,1.9341;2.7315,-3.2576,1.845;3.2768,-.2876,.1067;2.6654,.5702,-.2026;4.0973,.0935,.7391;3.7198,-.7416,-.7911; chk=23_tBuI_a.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 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 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 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1187 A 1043 A 1043 1622 1187 93 92 2280.1969698078 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 -0.0407388157 0.000000 1.404630 0.000000 2.405438 1.405280 0.000000 2.761653 2.414979 1.373131 0.000000 1.373324 2.413609 2.759726 2.384453 0.000000 1.091040 2.177715 3.408380 3.852236 2.121114 0.000000 2.178394 1.090319 2.178792 3.405683 3.404781 2.530447 0.000000 3.407938 2.177792 1.090953 2.120442 3.850237 4.334044 2.530080 0.000000 3.851669 3.430736 2.181228 1.092533 3.343286 4.941332 4.345430 2.502269 0.000000 2.179880 3.428597 3.849682 3.343565 1.092396 2.500821 4.343607 4.939301 4.187552 0.000000 2.405431 2.808596 2.404123 1.387155 1.387313 3.379733 3.898912 3.378386 2.095478 2.096146 0.000000 5.107392 5.355549 4.482702 3.109869 3.950088 6.047234 6.420956 5.077550 2.632904 4.166048 2.703327 0.000000 4.484336 5.352134 5.099925 3.942807 3.112924 5.081626 6.417714 6.038144 4.155186 2.643341 2.700118 2.477006 0.000000 6.129167 6.578194 5.826603 4.458618 4.843321 6.960570 7.662079 6.476135 4.049010 4.763040 3.802510 1.419556 2.382191 0.000000 5.831100 6.576314 6.121482 4.835218 4.464446 6.483897 7.660228 6.950005 4.748990 4.062543 3.800967 2.381674 1.419805 1.476832 0.000000 6.969410 6.860591 5.674657 4.445663 5.998769 7.998840 7.825993 5.873075 3.494436 6.380192 4.635099 2.284586 4.695196 2.719961 4.174773 0.000000 7.436426 7.770896 6.882499 5.514455 6.185781 8.306175 8.839076 7.396745 4.899097 6.148548 5.062146 2.422583 3.735552 1.387627 2.597126 2.408974 0.000000 5.674334 6.854363 6.959712 5.990808 4.447961 5.875825 7.819634 7.986955 6.369124 3.505136 4.631604 4.696912 2.286513 4.176845 2.721920 6.794179 5.290335 0.000000 6.885947 7.766982 7.426322 6.175852 5.519645 7.404253 8.835103 8.292597 6.132630 4.913083 5.059320 3.735237 2.422232 2.597533 1.387705 5.288957 3.264083 2.409163 0.000000 7.799073 7.886867 6.808035 5.499479 6.677325 8.765493 8.904323 7.124693 4.664362 6.852277 5.397523 2.728687 4.720955 2.381375 3.810328 1.395876 1.397115 6.531839 4.637745 0.000000 7.547974 7.248996 5.956820 4.873336 6.711449 8.612701 8.135336 5.955665 3.819182 7.210476 5.325389 3.262953 5.723230 3.815193 5.266494 1.095329 3.403764 7.864572 6.380966 2.161140 0.000000 8.296246 8.730676 7.906523 6.534959 6.996919 9.106415 9.809345 8.459380 5.968775 6.827502 5.970864 3.429265 4.260685 2.171540 2.919989 3.407326 1.093187 5.399205 3.101709 2.169756 4.317359 0.000000 6.809622 7.881145 7.788063 6.667373 5.503392 7.130354 8.898468 8.751284 6.837496 4.677439 5.393877 4.721337 2.729231 3.811321 2.382364 6.530831 4.638087 1.395599 1.397244 5.991931 7.625830 4.491570 0.000000 5.954419 7.241088 7.537507 6.703406 4.873960 5.955983 8.127130 8.600180 7.200008 3.827159 5.321262 5.724913 3.264814 5.268526 3.817120 7.864513 6.382322 1.095302 3.404198 7.626809 8.926952 6.456613 2.161390 0.000000 7.911228 8.727457 8.285994 6.986615 6.541175 8.468587 9.806032 9.092028 6.810255 5.983800 5.968575 4.260061 3.428775 2.919908 2.171123 5.397802 3.101182 3.407191 1.093127 4.490963 6.455210 2.580813 2.169587 4.317478 0.000000 8.873041 8.913111 7.786605 6.509360 7.765672 9.848726 9.912095 8.024810 5.617036 7.940851 6.475801 3.818829 5.757074 3.384336 4.745357 2.158127 2.170443 7.454667 5.400771 1.091486 2.484805 2.516713 6.788913 8.548189 5.066545 0.000000 7.788421 8.906986 8.861209 7.755098 6.513616 8.031187 9.905752 9.833190 7.925071 5.630595 6.472087 5.757193 3.819407 4.745947 3.385016 7.453335 5.400510 2.157745 2.170410 6.788412 8.546875 5.066432 1.091480 2.485119 2.516218 7.492509 0.000000 3.721484 4.245717 3.717403 2.453121 2.457949 4.578296 5.335959 4.572832 2.588753 2.597605 1.437596 1.569551 1.568989 2.408494 2.408073 3.804476 3.730085 3.805675 3.729341 4.276092 4.697013 4.578130 4.275995 4.698188 4.577280 5.367388 5.367266 0.000000 4.415331 5.546869 5.628583 4.686025 3.142034 4.733298 6.534617 6.660714 5.136020 2.270764 3.314089 3.796564 1.338517 3.658023 2.419619 6.032351 4.958661 1.334271 2.820063 6.026974 7.053620 5.335602 2.407062 2.068732 3.913115 7.041698 3.377611 2.638358 0.000000 5.636922 5.552699 4.416718 3.141420 4.692823 6.670299 6.540328 4.732461 2.262489 5.144919 3.318078 1.337294 3.795257 2.418629 3.656562 1.333897 2.820725 6.032855 4.957641 2.407648 2.068306 3.913844 6.026385 7.054047 5.334548 3.378014 7.040876 2.637558 5.094439 0.000000 5.657831 5.863092 5.270391 4.405963 4.857697 6.405945 6.728494 5.779007 4.274704 5.059394 4.147243 3.775910 4.169633 4.115378 4.332550 4.759285 4.771706 5.579848 5.177724 5.062465 5.391406 5.402283 5.752060 6.341126 5.686879 5.858947 6.606518 3.764641 4.866990 4.159591 0.000000 4.777459 5.174634 5.110389 4.672098 4.307275 5.225737 5.866166 5.764062 5.035584 4.424101 4.242757 5.109591 4.619519 5.574725 5.310410 6.599328 6.545677 5.510427 6.038903 7.011119 7.254503 7.155501 6.123576 5.941108 6.790820 7.908801 6.925775 4.386426 4.758262 5.700966 2.216866 0.000000 4.496654 5.285718 5.451586 4.915290 3.838144 4.761904 6.047043 6.307198 5.426920 3.587158 4.076730 5.077746 3.854474 5.334074 4.680780 6.930295 6.451504 4.239457 5.210216 7.182042 7.744049 6.950717 5.005029 4.524917 6.068886 8.138389 5.749149 4.077958 3.626192 5.971952 3.044440 1.523527 0.000000 3.731735 4.638110 4.792539 4.151978 2.874938 4.077369 5.502647 5.736789 4.719963 2.549980 3.138504 4.303839 2.902112 4.626819 3.919930 6.334403 5.861209 3.516537 4.581474 6.623612 7.191721 6.419677 4.401327 3.904492 5.533573 7.637703 5.262604 3.127761 2.678920 5.289306 3.196085 2.191568 1.098117 0.000000 5.460902 6.305049 6.395297 5.712937 4.652233 5.713732 7.107858 7.252315 6.108145 4.239682 4.787231 5.307482 3.937599 5.274099 4.498325 7.099927 6.282441 3.946534 4.764241 7.140667 7.974714 6.620281 4.499333 4.221730 5.525393 8.035339 5.110342 4.480455 3.664230 6.286659 3.188550 2.184668 1.099363 1.778330 0.000000 4.509033 5.374755 5.800142 5.484742 4.108092 4.528994 5.992922 6.669324 6.140725 3.806310 4.657450 6.028184 4.628092 6.333238 5.584318 7.945435 7.499101 4.702715 6.040965 8.243453 8.742278 7.991507 5.635318 4.746914 6.943741 9.216674 6.299187 4.878200 4.146679 6.922796 4.055846 2.146804 1.103902 1.780047 1.782821 0.000000 6.127005 6.463499 6.444101 6.110811 5.777150 6.458484 7.023091 6.990888 6.417443 5.845845 5.762480 6.464833 5.984867 6.806201 6.535694 7.753219 7.636931 6.600694 7.093763 8.081348 8.349765 8.144735 7.119236 6.926424 7.742914 8.882955 7.785345 5.866417 6.039268 6.988488 3.043877 1.524385 2.518260 3.488494 2.766143 2.765332 0.000000 6.615034 6.731105 6.575497 6.315628 6.355183 7.031113 7.225283 6.962217 6.512187 6.575759 6.196864 6.787141 6.675347 7.223488 7.157543 7.800548 7.942948 7.520009 7.808160 8.212567 8.269923 8.499696 7.976096 7.920664 8.396602 8.948724 8.676638 6.356792 6.885961 7.113139 3.185950 2.185718 3.484748 4.348000 3.779990 3.777635 1.099307 0.000000 6.155996 6.550828 6.753120 6.591327 5.982411 6.310235 6.988557 7.326899 7.042723 6.008899 6.206095 7.251406 6.534120 7.632094 7.232209 8.682448 8.554999 6.935636 7.747541 9.048902 9.290250 9.064397 7.601669 7.103201 8.467273 9.889755 8.226022 6.468528 6.392972 7.828567 4.055772 2.148194 2.767859 3.781413 3.119081 2.555547 1.103832 1.782707 0.000000 6.884914 7.335080 7.272918 6.784742 6.369558 7.208549 7.966889 7.863786 7.017038 6.293040 6.305912 6.666634 6.065698 6.780932 6.431972 7.918953 7.513465 6.446587 6.799755 8.059719 8.575038 7.883871 6.802222 6.762648 7.349713 8.801901 7.354909 6.175907 6.091368 7.274888 3.189699 2.184872 2.764142 3.780101 2.556339 3.113229 1.099265 1.784725 1.782343 0.000000 3.879483 3.990198 4.008872 3.934075 3.801829 4.367538 4.542284 4.571538 4.450765 4.240666 3.832134 5.299126 5.081243 6.100380 5.986248 6.739746 7.142543 6.255195 6.924507 7.424329 7.262316 7.910893 7.038422 6.668026 7.753510 8.363494 7.935071 4.452821 5.262623 5.691409 3.040661 1.524103 2.519500 2.776987 3.485579 2.768705 2.518060 2.765848 2.766720 3.484271 0.000000 2.944757 3.040109 2.998847 2.884266 2.826797 3.606086 3.744527 3.684067 3.514036 3.428039 2.800831 4.558427 4.426090 5.501176 5.434305 6.108264 6.619591 5.829983 6.495286 6.879457 6.645333 7.460098 6.661353 6.308021 7.371161 7.870204 7.631857 3.605796 4.694797 4.951306 3.179126 2.185388 2.773077 2.577990 3.785848 3.127626 3.484042 3.776738 3.780237 4.341630 1.097922 0.000000 3.868125 4.071938 4.437215 4.600916 4.058548 4.089844 4.430890 5.022460 5.275322 4.421351 4.429009 6.210370 5.694326 6.992837 6.723412 7.771858 8.104085 6.591896 7.582124 8.453479 8.307436 8.846010 7.515585 6.836567 8.469682 9.414848 8.361101 5.189475 5.641728 6.671696 4.053651 2.148744 2.763264 3.116727 3.776810 2.553004 2.774296 3.127949 2.564429 3.783960 1.103806 1.778977 0.000000 4.577915 4.369818 4.177713 4.214782 4.607158 5.144784 4.806230 4.487466 4.560919 5.181438 4.434829 5.679375 5.872727 6.561270 6.659322 6.788519 7.470928 7.218146 7.658924 7.567033 7.163373 8.281436 7.907986 7.695101 8.413411 8.435554 8.817706 5.068063 6.210142 5.833113 3.189263 2.184920 3.485394 3.794272 4.342189 3.777042 2.759890 2.551588 3.108331 3.775746 1.099287 1.782987 1.783632 0.000000 C19H20BIN3(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 0 407.93886999999984 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;33,37,41,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2ICCHHHCHHHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;s31;s32;s33;s33;s33;s32;s37;s37;s37;s32;s41;s41;s41;/rC:2.3122,3.3409,.6632;2.7863,3.58,-.6372;2.0228,3.0934,-1.7119;.8561,2.4045,-1.4885;1.1433,2.6491,.8659;2.861,3.6978,1.536;3.7143,4.1266,-.8073;2.3413,3.2504,-2.7434;.2217,2.003,-2.2822;.7289,2.4296,1.8525;.3995,2.1655,-.2006;-1.7806,.8139,-1.0539;-1.398,.9296,1.3906;-2.7803,.0863,-.3566;-2.55,.1519,1.1007;-2.7094,.271,-3.0694;-3.7697,-.5689,-1.076;-1.6524,.5755,3.6352;-3.259,-.4252,2.1447;-3.7283,-.4706,-2.469;-2.6665,.355,-4.1606;-4.5545,-1.1459,-.5798;-2.7943,-.2036,3.4436;-1.2772,.7547,4.6485;-4.1478,-1.036,1.9664;-4.4781,-.9654,-3.0889;-3.3103,-.6324,4.3046;-.7988,1.4026,.0198;-.9617,1.1338,2.6394;-1.7522,.9026,-2.388;.7887,-1.9318,-.711;2.495,-1.4328,.6134;1.9204,-.9527,1.9402;1.2965,-.0563,1.8266;1.3144,-1.7299,2.4274;2.7575,-.6998,2.614;3.322,-2.701,.7909;3.7142,-3.0703,-.1673;4.1805,-2.4723,1.446;2.7391,-3.5045,1.263;3.2989,-.3373,-.0769;2.6987,.5665,-.2452;4.1491,-.062,.5709;3.7005,-.6738,-1.0433; 0.2035443 0.1706048 0.1550474 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= 1173 1172 1172 1173 1173 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1222.53781991722 -1222.76830557077 -0.230485653558 -1223.00637172808 -0.238066157308 -1223.00670362575 -0.000331897667 -1223.00678706715 -0.000083441395 -1223.00680353410 -0.000016466954 -1223.00680427653 -0.000000742431 -1223.00680452110 -0.000000244573 -1223.00680458032 -0.000000059217 -1223.00680460707 -0.000000026754 -1223.00680462342 -0.000000016342 -1223.00680462902 -0.000000005607 -1223.00680463044 -0.000000001419 -1223.00680463075 -0.000000000312 -1223.00680463089 -0.000000000134 -1223.00680463093 -0.000000000042 -1223.00680463096 -0.000000000027 -1223.00680463 17 0.7897 1.033553877953e+03 -7.340154790158e+03 2.803437876581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570020722 LenY= 1568610566 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. 0.7897 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 C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C H H H C H H H C H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.02276 0.02450 -0.02266 0.01834 0.01840 0.00175 -0.00552 0.00173 -0.00430 -0.00432 -0.03249 -0.01612 -0.01660 0.00093 0.00139 -0.00439 -0.00393 -0.00477 -0.00430 0.00348 0.00031 0.00028 0.00382 0.00034 0.00032 -0.00080 -0.00087 0.01105 0.00345 0.00275 0.00001 0.00003 0.00045 0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00016 0.00001 0.00002 -0.00000 -25.58418 27.54542 -25.46916 20.61230 20.68905 7.81039 -24.68660 7.72111 -19.21445 -19.30226 -10.49883 -18.12331 -18.65822 1.04065 1.55781 -4.93526 -4.41776 -5.36638 -4.83022 3.90780 1.36685 1.26401 4.29059 1.52581 1.41301 -3.56835 -3.87841 15.85607 1.11515 0.88756 0.00551 0.03040 0.50594 0.11587 0.06479 -0.02109 0.01752 0.03276 -0.03144 0.00449 0.17886 0.05613 0.06726 -0.00848 -9.12907 9.82889 -9.08803 7.35498 7.38237 2.78694 -8.80879 2.75509 -6.85619 -6.88753 -3.74624 -6.46685 -6.65772 0.37133 0.55586 -1.76102 -1.57637 -1.91486 -1.72354 1.39440 0.48773 0.45103 1.53099 0.54445 0.50420 -1.27328 -1.38391 5.65784 0.39791 0.31670 0.00197 0.01085 0.18053 0.04134 0.02312 -0.00753 0.00625 0.01169 -0.01122 0.00160 0.06382 0.02003 0.02400 -0.00302 -8.53396 9.18816 -8.49560 6.87552 6.90112 2.60527 -8.23456 2.57549 -6.40925 -6.43854 -3.50203 -6.04528 -6.22371 0.34712 0.51963 -1.64623 -1.47361 -1.79003 -1.61119 1.30350 0.45593 0.42163 1.43119 0.50896 0.47133 -1.19027 -1.29370 5.28902 0.37197 0.29606 0.00184 0.01014 0.16876 0.03865 0.02161 -0.00704 0.00585 0.01093 -0.01049 0.00150 0.05966 0.01872 0.02243 -0.00283 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 0.016631 -0.040666 0.020369 -0.035183 -0.031250 0.002410 0.019543 0.004172 -0.001557 -0.008505 -0.000848 0.001449 -0.002139 0.002870 0.000159 0.001498 0.000287 0.000750 -0.000486 0.000140 0.000782 0.000339 -0.000553 0.000073 -0.000487 0.001319 -0.001031 -0.011762 -0.008421 0.000380 -0.000934 -0.000016 -0.000594 -0.001140 -0.000603 -0.000068 -0.000068 0.000039 0.000090 -0.000182 0.000919 0.001492 0.000851 0.000474 -0.083423 0.253358 -0.082273 0.193695 0.188528 -0.002655 0.007576 -0.001773 -0.001588 -0.004879 -0.022339 -0.013755 -0.011253 0.025319 0.029456 -0.013561 -0.012845 -0.015464 -0.014373 0.030042 -0.000537 -0.000746 0.031716 -0.000665 -0.000935 0.000234 -0.000200 0.111885 0.058431 0.046688 0.003397 0.001337 0.001612 0.001641 0.000873 0.000215 0.000630 0.000490 0.000331 0.000582 0.001125 0.001517 0.000350 0.000742 0.066792 -0.212692 0.061904 -0.158511 -0.157278 0.000245 -0.027120 -0.002399 0.003145 0.013384 0.023187 0.012306 0.013392 -0.028189 -0.029614 0.012063 0.012557 0.014714 0.014860 -0.030182 -0.000246 0.000407 -0.031163 0.000591 0.001422 -0.001553 0.001230 -0.100124 -0.050010 -0.047067 -0.002463 -0.001321 -0.001018 -0.000501 -0.000270 -0.000147 -0.000562 -0.000529 -0.000421 -0.000401 -0.002044 -0.003009 -0.001201 -0.001216 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 0.093342 -0.268488 0.093559 -0.208400 -0.212959 0.004430 0.010453 0.005668 0.001379 -0.003620 0.026624 0.009170 0.013385 -0.035585 -0.039493 0.020500 0.018077 0.021984 0.019295 -0.040976 0.001516 0.001163 -0.045219 0.001259 0.000779 0.000871 -0.000301 -0.134290 -0.073440 -0.068797 -0.002518 -0.001374 -0.001747 -0.001494 -0.000645 -0.000958 -0.000690 -0.000629 -0.000627 -0.000513 -0.002312 -0.002996 -0.001465 -0.001422 -0.009804 0.006780 0.001311 0.011325 0.005040 -0.004647 -0.006988 0.002359 0.015480 -0.011724 0.001955 0.001536 0.003122 -0.001301 -0.005429 0.002426 0.002365 -0.000551 0.000256 -0.000245 0.001099 0.001242 -0.005421 -0.001350 -0.001084 0.003478 -0.003857 -0.008394 -0.007471 -0.001252 -0.000502 0.000166 0.000984 0.001885 0.000426 0.000957 0.000154 0.000026 0.000225 0.000158 0.000099 -0.000234 0.000426 -0.000377 0.001100 -0.015670 0.006909 -0.013026 -0.013607 -0.002544 -0.005080 0.001439 0.009200 -0.006940 -0.001504 -0.002477 -0.000492 0.004107 0.003298 -0.000320 -0.000195 -0.003964 -0.003207 0.003821 0.000648 0.000771 0.003805 -0.001066 -0.000969 0.002459 -0.002809 0.012335 0.007687 0.007193 0.000818 -0.000460 -0.001630 -0.003191 -0.001283 -0.001181 -0.000174 -0.000018 -0.000296 -0.000297 -0.000371 -0.000205 -0.000603 0.000405 -0.5143 0.8571 -0.029 0.483 0.3174 0.8161 0.7087 0.4057 -0.5772 -0.1395 0.0614 0.0781 -18.716 8.242 10.474 -6.678 2.941 3.737 -6.243 2.749 3.494 1 C 13 0.1197 0.102 0.9876 0.8521 0.4999 -0.1549 -0.5095 0.86 -0.0271 -0.2135 -0.1994 0.4129 -28.648 -26.76 55.408 -10.222 -9.549 19.771 -9.556 -8.926 18.482 2 C 13 -0.5088 0.8605 -0.0264 -0.2654 -0.1276 0.9557 0.819 0.4932 0.2933 -0.1378 0.0606 0.0772 -18.492 8.134 10.357 -6.598 2.903 3.696 -6.168 2.713 3.455 3 C 13 -0.591 -0.3192 0.7408 0.6257 0.3982 0.6708 -0.5091 0.86 -0.0356 -0.1619 -0.1557 0.3176 -21.73 -20.891 42.621 -7.754 -7.454 15.208 -7.248 -6.968 14.217 4 C 13 0.7346 0.4647 0.4944 -0.4359 -0.2351 0.8687 -0.5199 0.8537 -0.0299 -0.1626 -0.1561 0.3187 -21.817 -20.951 42.767 -7.785 -7.476 15.26 -7.277 -6.988 14.266 5 C 13 -0.5228 0.8511 -0.0484 0.4429 0.3197 0.8376 0.7284 0.4165 -0.5441 -0.0052 -0.0032 0.0084 -2.791 -1.698 4.49 -0.996 -0.606 1.602 -0.931 -0.566 1.498 6 H 1 0.1209 0.1039 0.9872 -0.51 0.8597 -0.028 0.8516 0.5001 -0.157 -0.0285 0.0015 0.027 -15.212 0.822 14.39 -5.428 0.293 5.135 -5.074 0.274 4.8 7 H 1 -0.5166 0.8562 -0.0047 -0.2162 -0.1251 0.9683 0.8285 0.5012 0.2498 -0.0052 -0.0031 0.0083 -2.775 -1.66 4.435 -0.99 -0.592 1.582 -0.926 -0.554 1.479 8 H 1 -0.654 -0.3487 0.6714 -0.4999 0.8653 -0.0375 0.5678 0.3601 0.7402 -0.0167 -0.0028 0.0195 -8.917 -1.485 10.403 -3.182 -0.53 3.712 -2.975 -0.495 3.47 9 H 1 0.7797 0.4728 0.4105 -0.516 0.8566 -0.0066 -0.3548 -0.2067 0.9118 -0.0169 -0.0026 0.0195 -9.003 -1.411 10.414 -3.213 -0.504 3.716 -3.003 -0.471 3.474 10 H 1 -0.5594 0.8281 0.0368 0.8198 0.5592 -0.1235 0.1228 0.0389 0.9917 -0.0404 0.017 0.0234 -1.558 0.656 0.901 -0.556 0.234 0.322 -0.52 0.219 0.301 11 N 14 -0.4246 0.9005 0.0941 0.9014 0.4301 -0.0486 0.0843 -0.0642 0.9944 -0.0183 0.0057 0.0126 -2.461 0.77 1.69 -0.878 0.275 0.603 -0.821 0.257 0.564 12 C 13 -0.5851 0.8084 0.0647 0.7577 0.5733 -0.3117 0.2891 0.1333 0.948 -0.021 0.0067 0.0143 -2.815 0.9 1.916 -1.005 0.321 0.684 -0.939 0.3 0.639 13 C 13 -0.166 -0.1829 0.969 0.7904 0.563 0.2417 -0.5897 0.806 0.0511 -0.0287 -0.0229 0.0516 -3.857 -3.07 6.926 -1.376 -1.095 2.472 -1.286 -1.024 2.31 14 C 13 0.4571 0.2497 0.8536 0.6815 0.5183 -0.5166 -0.5715 0.8179 0.0667 -0.0316 -0.0258 0.0573 -4.235 -3.457 7.691 -1.511 -1.234 2.745 -1.413 -1.153 2.566 15 C 13 -0.5733 0.8183 0.0413 -0.2881 -0.2485 0.9248 0.767 0.5183 0.3782 -0.0279 0.0114 0.0165 -3.749 1.529 2.22 -1.338 0.546 0.792 -1.251 0.51 0.741 16 C 13 -0.5749 0.8172 0.0398 -0.5342 -0.4118 0.7383 0.6197 0.4032 0.6733 -0.0256 0.011 0.0146 -3.432 1.47 1.962 -1.224 0.525 0.7 -1.145 0.49 0.654 17 C 13 -0.5676 0.8208 0.0644 0.5452 0.3161 0.7764 -0.6169 -0.4758 0.6269 -0.031 0.0127 0.0183 -4.157 1.706 2.451 -1.483 0.609 0.875 -1.387 0.569 0.818 18 C 13 -0.5718 0.8179 0.0644 0.7316 0.4728 0.4912 -0.3713 -0.328 0.8687 -0.0281 0.0122 0.016 -3.773 1.631 2.142 -1.346 0.582 0.764 -1.258 0.544 0.714 19 C 13 -0.4286 -0.3369 0.8384 0.6992 0.4639 0.5439 -0.5722 0.8193 0.0367 -0.0316 -0.0272 0.0588 -4.239 -3.655 7.894 -1.513 -1.304 2.817 -1.414 -1.219 2.633 20 C 13 -0.5708 0.8176 0.0755 -0.319 -0.3056 0.8971 0.7566 0.488 0.4353 -0.0015 -9.0E-4 0.0024 -0.819 -0.457 1.276 -0.292 -0.163 0.455 -0.273 -0.153 0.426 21 H 1 -0.545 0.8383 0.0162 -0.5153 -0.3501 0.7823 0.6614 0.418 0.6227 -0.0015 -8.0E-4 0.0022 -0.794 -0.403 1.197 -0.283 -0.144 0.427 -0.265 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1.43420 1.43772 1.44254 1.44468 1.44623 1.45447 1.45754 1.46100 1.46287 1.46444 1.46911 1.47291 1.48896 1.49176 1.49362 1.50220 1.50367 1.51362 1.51576 1.52808 1.53698 1.53831 1.53973 1.54605 1.55280 1.55915 1.56192 1.56682 1.57067 1.57598 1.58399 1.58836 1.58960 1.59401 1.60042 1.60408 1.62100 1.62579 1.62655 1.62806 1.63322 1.63767 1.64328 1.65375 1.65516 1.66838 1.67357 1.67990 1.68361 1.68730 1.69002 1.69422 1.70003 1.71505 1.71836 1.72157 1.73049 1.73526 1.73745 1.74084 1.75883 1.76409 1.76845 1.77137 1.77930 1.78589 1.79281 1.79644 1.80118 1.80352 1.81421 1.81626 1.82086 1.82286 1.83291 1.83584 1.84133 1.84926 1.86208 1.86818 1.88418 1.88659 1.89778 1.90926 1.91611 1.92136 1.93642 1.93802 1.94115 1.94678 1.95167 1.96604 1.96921 1.98472 1.99398 2.00385 2.00778 2.01486 2.01695 2.02626 2.03114 2.04919 2.06224 2.06663 2.07566 2.08221 2.08873 2.09514 2.10406 2.11210 2.12394 2.13198 2.14415 2.15762 2.15948 2.18450 2.19125 2.19472 2.20169 2.20765 2.22085 2.22322 2.23278 2.25904 2.27091 2.27613 2.29441 2.30895 2.31766 2.32645 2.34680 2.35545 2.35872 2.38305 2.38542 2.39525 2.39998 2.40971 2.41757 2.42137 2.43972 2.44085 2.44462 2.45188 2.45787 2.46825 2.48720 2.49853 2.50837 2.51247 2.52609 2.53559 2.53987 2.54747 2.55455 2.56843 2.57600 2.58085 2.58376 2.59474 2.61053 2.62201 2.63336 2.64180 2.65055 2.66713 2.67268 2.67982 2.69392 2.69626 2.70747 2.71700 2.71872 2.73837 2.74393 2.74627 2.75458 2.76512 2.76691 2.77502 2.79232 2.79641 2.80410 2.80720 2.81130 2.81739 2.82050 2.83199 2.83832 2.84008 2.84116 2.85032 2.86036 2.86299 2.87584 2.88148 2.88476 2.89448 2.89770 2.90510 2.90642 2.91513 2.92613 2.93056 2.93611 2.93947 2.94619 2.95035 2.96103 2.96352 2.97373 2.97975 2.98475 2.98552 2.99133 2.99366 2.99856 3.00632 3.01544 3.02249 3.02677 3.03483 3.03857 3.04437 3.04946 3.05610 3.06286 3.06723 3.07231 3.07731 3.08288 3.09057 3.09332 3.09881 3.10167 3.10790 3.11134 3.11732 3.12220 3.12577 3.12855 3.13387 3.13989 3.14780 3.15540 3.15905 3.16144 3.16537 3.16706 3.17107 3.17757 3.17962 3.18128 3.18913 3.19473 3.19509 3.19987 3.20718 3.21162 3.21721 3.22173 3.22663 3.23120 3.23530 3.24202 3.24592 3.24700 3.25287 3.26318 3.26794 3.27148 3.27437 3.27576 3.28699 3.28768 3.29298 3.29523 3.29791 3.29910 3.30731 3.31545 3.32053 3.32489 3.32730 3.33374 3.34129 3.34836 3.35218 3.35727 3.36356 3.36641 3.37057 3.37397 3.37794 3.37978 3.39287 3.39767 3.40264 3.40911 3.41218 3.41910 3.42118 3.42684 3.43814 3.44095 3.44344 3.45100 3.45403 3.45755 3.46491 3.46743 3.47407 3.47659 3.47935 3.48540 3.49474 3.50034 3.50294 3.50876 3.51202 3.51669 3.52239 3.52714 3.53770 3.53928 3.54250 3.54875 3.55536 3.56353 3.57239 3.57785 3.58872 3.59162 3.59449 3.59690 3.60252 3.61078 3.61426 3.61485 3.62222 3.62492 3.63075 3.63761 3.64789 3.65144 3.65391 3.65570 3.66815 3.67406 3.67635 3.68121 3.68366 3.68947 3.69474 3.70180 3.70986 3.71510 3.73065 3.73557 3.74907 3.76831 3.77509 3.77943 3.78352 3.79002 3.79478 3.80020 3.81353 3.81780 3.82376 3.82856 3.83247 3.84150 3.84608 3.85189 3.85701 3.86114 3.86624 3.87060 3.87295 3.88072 3.90401 3.90691 3.90758 3.91326 3.91778 3.92110 3.93336 3.93505 3.94590 3.95015 3.95609 3.96380 3.96712 3.97238 3.97673 3.98793 3.99180 3.99233 4.01121 4.02197 4.02279 4.02690 4.03154 4.03554 4.03867 4.04269 4.04679 4.05154 4.05656 4.06223 4.06789 4.07606 4.08057 4.09574 4.10555 4.11862 4.13045 4.13251 4.13864 4.14470 4.15951 4.16449 4.16753 4.17512 4.18203 4.18943 4.19237 4.19651 4.20123 4.20481 4.21839 4.22322 4.23115 4.23358 4.24214 4.24649 4.25151 4.25401 4.25960 4.26122 4.26563 4.26759 4.28181 4.28338 4.29353 4.30565 4.31147 4.32158 4.32426 4.32799 4.33733 4.33984 4.35016 4.35100 4.35976 4.36789 4.37579 4.38639 4.39442 4.39703 4.40018 4.40684 4.42281 4.43399 4.44410 4.46015 4.46264 4.46691 4.46924 4.47496 4.48643 4.48846 4.49779 4.50012 4.50426 4.51525 4.51966 4.53426 4.54863 4.56167 4.57658 4.57957 4.58664 4.59440 4.60597 4.61434 4.62338 4.65319 4.65733 4.66079 4.66550 4.68140 4.68452 4.69625 4.70620 4.71172 4.71593 4.71894 4.72279 4.72574 4.72840 4.74359 4.75524 4.75600 4.76518 4.77908 4.78466 4.78980 4.80138 4.80623 4.81884 4.83573 4.85452 4.85970 4.86403 4.87325 4.87605 4.89108 4.90084 4.91090 4.91730 4.92036 4.92853 4.93236 4.94450 4.95992 4.96263 4.96985 4.98061 4.99974 5.00903 5.03987 5.04552 5.04691 5.04907 5.07608 5.08544 5.09779 5.11662 5.12433 5.12582 5.13799 5.14700 5.16290 5.16962 5.17165 5.18663 5.20095 5.20737 5.22676 5.23347 5.23642 5.24861 5.25411 5.26738 5.27184 5.27618 5.28002 5.28707 5.28760 5.29436 5.30786 5.31564 5.31960 5.32463 5.34529 5.35089 5.36531 5.39020 5.40025 5.40979 5.41338 5.41837 5.42000 5.42882 5.43726 5.44176 5.44312 5.45333 5.45865 5.46858 5.47712 5.47972 5.48138 5.48681 5.49176 5.50481 5.51538 5.52482 5.56047 5.56369 5.57214 5.59952 5.60440 5.61651 5.62852 5.65812 5.66472 5.69786 5.70977 5.72473 5.74089 5.75783 5.76831 5.78070 5.78935 5.80506 5.81077 5.81750 5.82318 5.86527 5.88408 5.89100 5.90278 5.92385 5.93734 5.99873 6.01708 6.06132 6.07441 6.13367 6.16830 6.17273 6.20003 6.24098 6.26681 6.28846 6.34259 6.63962 6.82184 6.89435 16.11198 22.70063 23.06354 23.11123 23.17401 23.21056 23.21687 23.22450 23.26438 23.27535 23.38613 23.47774 23.49033 23.55612 23.66337 23.66990 23.70497 23.86355 23.89296 23.93073 32.79412 32.93805 33.15410 34.88257 34.99825 35.18958 43.13702 119.80400 2-A. 1.0167 0.1213 1.2443 1.6114 -141.2589 -163.3248 -153.7369 12.5352 0.9213 -3.7817 11.5147 -10.5513 -0.9634 12.5352 0.9213 -3.7817 34.6454 -94.2273 -26.6962 47.9611 -52.6866 -9.6352 -2.5779 -39.2788 -10.3886 -7.2863 -4922.4843 -3372.5297 -2823.8856 123.1693 1.1162 19.4211 55.4980 -45.6005 42.5048 -1313.3289 -1250.1174 -1062.8385 8.5963 -9.4069 57.1904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1223.0068046 S2=0.789653 S2-1=0. S2A=0.751216 RMSD=5.382e-09 Dipole=0.3809254,0.1232037,0.491562 Quadrupole=8.1199482,-7.9996522,-0.1202961,9.7865048,-0.2634,-1.4431834 PG=C01 [X(C19H20B1I1N3)] 0 2.1913059347 3.4315305362 0.3070366021 0 2.7075305019 3.5043394192 -0.9972625434 0 1.99328543 2.8584425883 -2.0207283666 0 0.8331662599 2.1776573202 -1.7447885224 0 1.0297390177 2.744981922 0.5628335338 0 2.7008165379 3.9164046859 1.141101413 0 3.6300400637 4.0455739166 -1.2090092231 0 2.3459335592 2.8825199278 -3.052832008 0 0.2360916275 1.6572376804 -2.4973129403 0 0.584203626 2.65066265 1.5557738813 0 0.3349179596 2.1036395583 -0.4523222246 0 -1.7856117792 0.596099567 -1.1862507773 0 -1.4944146398 1.0502529205 1.2312911471 0 -2.7954432827 -0.0549328194 -0.4302504886 0 -2.6195051735 0.2125843483 1.0114548448 0 -2.6296717611 -0.236602659 -3.1390700737 0 -3.7448045876 -0.8253520976 -1.0865087301 0 -1.8230955149 0.9964485904 3.4934174836 0 -3.3544064049 -0.2354336789 2.0999975372 0 -3.6547933496 -0.9150981934 -2.4778297896 0 -2.5487944258 -0.2997499684 -4.2295824194 0 -4.5355887274 -1.3490648644 -0.5429616868 0 -2.9417162243 0.1708971154 3.3715612262 0 -1.4886247705 1.3200410602 4.4849336285 0 -4.2239403189 -0.8863309109 1.9768296198 0 -4.3716972719 -1.507353879 -3.0493392098 0 -3.480001632 -0.1503021852 4.2650976757 0 -0.8553299001 1.3483573491 -0.1702902786 0 -1.107903989 1.431967469 2.4546190584 0 -1.7105880715 0.5044779957 -2.5182917356 0 0.8233519045 -2.0142416926 -0.3881759513 0 2.4701959686 -1.2992234487 0.9122650184 0 1.8384286242 -0.6586069896 2.1417429326 0 1.2014550864 0.1987380843 1.8866244969 0 1.230592589 -1.3774903916 2.7094935354 0 2.6452703342 -0.2965169808 2.8024228368 0 3.3151665705 -2.5111181341 1.2878794268 0 3.7491271345 -2.9967507116 0.4022643629 0 4.1445774651 -2.1750488762 1.9340829662 0 2.7314802368 -3.2576264976 1.8450328268 0 3.2768017158 -0.2876036003 0.1067193353 0 2.6653546677 0.5702198779 -0.202640837 0 4.0973324608 0.0934520405 0.739107359 0 3.7198105486 -0.741610044 -0.7910859422