Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 78 79 418 (5D, 7F) def2SVP 126 126 C1[X(C18H22BN2O)] C1[X(C18H22BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 271.0163999999999 0 2 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4;42,34,38,33/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;1.3/rA:44nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNB4HHHNCHHHCHHHC3HH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;/rC:-.5659,-2.3534,-.3507;.1646,-1.2852,.0545;-1.9391,-.7096,-.0759;-1.8639,-1.9914,-.4411;-.3151,-3.3847,-.573;-3.267,-.1051,-.0039;-4.2857,-.609,-.8272;-3.5601,.9107,.918;-5.5732,-.0897,-.7426;-4.0618,-1.4067,-1.5374;-4.8522,1.4174,1.0009;-2.7724,1.2984,1.564;-5.859,.9257,.1694;-6.3578,-.4798,-1.394;-5.0741,2.2059,1.7226;-6.8698,1.3339,.2344;1.6148,-1.2481,.2943;2.1772,-.5,1.3344;2.4522,-2.048,-.4997;3.5441,-.575,1.5893;1.5408,.1422,1.9415;3.8161,-2.1225,-.2387;2.0305,-2.6072,-1.3384;4.3655,-1.3881,.8132;3.9698,.0161,2.4027;4.4547,-2.7491,-.8649;5.4372,-1.4408,1.017;-.7425,-.2243,.2078;-.3578,1.2908,.3872;-1.2761,1.9791,-.0175;-.0173,1.5228,1.5394;.6828,1.4384,-.4301;2.9694,1.9921,-.5881;2.9169,3.2492,.1079;1.9319,3.3633,.5841;3.6843,3.2812,.8975;3.0806,4.1247,-.5604;4.2748,1.5899,-1.0467;4.9898,1.5874,-.2074;4.2308,.5656,-1.4445;4.6841,2.252,-1.8417;1.8692,1.7228,-1.4108;1.9628,.8014,-1.9961;1.4167,2.5671,-1.9577; /usr/local/CompChem/Gaussian/g16/g16 Output=36_TMA_TS.log chk=36_TMA_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 16 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 11 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 3 1 1 1 2 0 1 1 1 0 1 1 1 0 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 1 1 1 2 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 29 29 29 32 33 33 33 34 34 34 38 38 38 42 42 2 4 5 17 28 4 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 42 34 38 42 35 36 37 39 40 41 43 44 1.356 1.3506 1.0844 1.4704 1.4042 1.3349 1.4607 1.3221 1.4034 1.4028 1.3909 1.0912 1.3904 1.09 1.3944 1.0918 1.3953 1.0917 1.0921 1.3992 1.4041 1.3924 1.089 1.3907 1.0927 1.3922 1.0918 1.3956 1.092 1.0922 1.5734 1.2169 1.2237 1.3313 1.5653 1.4379 1.4409 1.4 1.0999 1.1016 1.1136 1.1026 1.0998 1.1126 1.0956 1.1029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 17 4 4 6 1 3 3 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 3 28 28 28 30 30 31 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 32 32 32 33 33 43 1 1 1 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 4 5 5 17 28 28 6 28 28 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 3 29 29 30 31 32 31 32 32 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 33 43 44 43 44 44 109.0602 133.3059 117.6084 126.8626 106.2494 126.8867 117.5185 111.1137 131.3196 107.0493 118.8406 121.4658 119.5963 120.1464 119.6941 120.1588 119.8226 119.7441 120.4333 120.0894 119.7039 120.2066 120.4352 119.4427 120.122 119.9026 120.0491 120.0481 122.0854 118.788 119.0287 120.123 119.6542 120.2226 120.6163 119.7006 119.6784 120.5694 119.3364 120.0932 119.9568 119.7796 120.2611 119.687 120.2061 120.1013 106.4913 125.59 126.8188 108.7919 110.9734 103.1713 114.573 108.8456 109.8532 115.5433 115.0812 118.1185 109.4525 110.3019 113.047 108.092 108.0497 107.7504 110.2359 109.8089 113.2464 107.4041 107.8589 108.0892 105.2145 104.2794 97.9785 114.1122 117.8111 114.4518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 29 29 32 32 42 42 5 5 -1 -2 183.8367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8768 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 4 4 5 5 2 5 1 1 28 28 1 1 17 17 6 28 4 4 28 28 4 4 6 6 3 3 8 8 3 3 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 2 3 3 3 28 28 28 30 30 30 31 31 31 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 4 4 17 17 17 17 28 28 28 28 4 4 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 17 28 17 28 3 3 18 19 18 19 3 29 3 29 1 1 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 30 31 32 30 31 32 33 43 44 33 43 44 33 43 44 35 36 37 35 36 37 39 40 41 39 40 41 32 43 44 32 43 44 179.2629 -0.3476 1.2047 -178.4058 -0.8229 177.5826 -142.967 33.3981 36.5655 -147.0694 1.3943 -167.2532 -178.2161 13.1365 -175.9836 1.7769 -27.791 148.6081 154.9911 -28.6098 -1.9756 166.4898 175.3796 -16.155 177.4229 -2.8731 0.9551 -179.3409 -176.9204 3.1522 -0.548 179.5247 -0.5693 179.3479 179.7281 -0.3547 -0.2437 179.8242 179.6832 -0.249 -0.2252 179.9185 179.8579 0.0017 0.6343 -179.5095 -179.434 0.4222 175.0347 -5.0951 -1.322 178.5483 -174.963 5.8291 1.515 -177.6929 0.2132 179.8541 -179.6563 -0.0154 -0.5898 179.9901 178.6182 -0.8019 0.728 179.8679 -178.9102 0.2297 -0.5381 -179.6789 178.8792 -0.2616 153.8426 -79.225 38.3715 -12.52 114.4124 -127.9911 -113.737 7.5584 125.135 130.7649 -107.9397 9.6369 5.8189 127.1144 -115.309 -168.7506 -49.9463 70.7611 48.0803 166.8846 -72.408 54.4737 172.6131 -66.4623 -163.5208 -45.3815 75.5432 -71.0818 175.2293 36.7417 146.7425 33.0536 -105.434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 440 A 418 A 704 440 1708.1690516219 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. saddle point Step number 10 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06178 0.00047 0.00106 0.00360 0.00410 0.00464 0.00637 0.00746 0.00918 0.01178 0.01505 0.01585 0.01627 0.01792 0.01796 0.01855 0.01884 0.01917 0.02088 0.02156 0.02320 0.02370 0.02406 0.02469 0.02593 0.02646 0.02745 0.02785 0.02820 0.02951 0.03003 0.03028 0.03208 0.03252 0.03377 0.03679 0.04400 0.04856 0.04935 0.05245 0.06048 0.06117 0.06167 0.06194 0.06898 0.08537 0.08884 0.10608 0.11016 0.11056 0.11446 0.11533 0.11662 0.11783 0.11849 0.12220 0.12257 0.12565 0.12608 0.12741 0.12985 0.13341 0.13966 0.15575 0.16304 0.16778 0.17062 0.17134 0.17399 0.18273 0.19266 0.19310 0.19429 0.19579 0.19684 0.19912 0.20101 0.20205 0.21487 0.22161 0.22395 0.23389 0.26943 0.28431 0.29536 0.30642 0.30778 0.30811 0.33131 0.33599 0.33763 0.34015 0.34577 0.34654 0.35390 0.35655 0.36312 0.36406 0.36456 0.36471 0.36530 0.36603 0.36674 0.36843 0.37061 0.37198 0.38759 0.38967 0.39214 0.40304 0.42147 0.43205 0.43509 0.43561 0.43704 0.44969 0.47670 0.48883 0.48966 0.49291 0.49450 0.52663 0.53003 0.53209 0.59578 1.20052 1.387875578e-10 0.00000000e+00 Linear search 1 2 0.00032992 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.56108 2.54823 2.04957 2.77868 2.65895 2.53221 2.75406 2.51159 2.65524 2.65389 2.62808 2.06198 2.62654 2.05953 2.63519 2.06340 2.63750 2.06321 2.06362 2.64492 2.65427 2.63158 2.05730 2.62820 2.06478 2.63131 2.06348 2.63694 2.06369 2.06386 2.93690 2.29508 2.30583 2.55277 2.93107 2.71721 2.72226 2.63881 2.07847 2.08120 2.10339 2.08283 2.07771 2.10173 2.07016 2.08352 1.90864 2.32177 2.05242 2.21033 1.85506 2.21776 2.04969 1.93545 2.29683 1.86843 2.07293 2.12636 2.08199 2.09928 2.08771 2.09619 2.09394 2.09010 2.09915 2.09756 2.08810 2.09753 2.10341 2.08374 2.09604 2.09006 2.09665 2.09648 2.13530 2.07160 2.07466 2.09801 2.08808 2.09709 2.10678 2.08848 2.08786 2.10470 2.08277 2.09572 2.09401 2.09021 2.09891 2.08785 2.09847 2.09678 1.85625 2.19083 2.21112 1.92161 1.96616 1.78735 2.01591 1.88781 1.86808 2.02305 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2.29508 2.30583 2.55277 2.93107 2.71721 2.72226 2.63881 2.07847 2.08120 2.10339 2.08282 2.07771 2.10173 2.07017 2.08352 1.90864 2.32177 2.05242 2.21034 1.85506 2.21776 2.04969 1.93545 2.29683 1.86843 2.07293 2.12636 2.08199 2.09928 2.08771 2.09619 2.09394 2.09010 2.09915 2.09756 2.08810 2.09753 2.10341 2.08374 2.09604 2.09006 2.09665 2.09648 2.13529 2.07160 2.07466 2.09801 2.08807 2.09710 2.10678 2.08848 2.08786 2.10469 2.08277 2.09572 2.09401 2.09021 2.09891 2.08785 2.09847 2.09678 1.85625 2.19084 2.21112 1.92160 1.96617 1.78736 2.01590 1.88779 1.86810 2.02305 2.01576 2.06963 1.91044 1.92411 1.97319 1.88534 1.88695 1.88141 1.92334 1.91690 1.97584 1.87356 1.88323 1.88772 1.85237 1.81128 1.70914 1.99162 2.05506 1.99370 3.22894 3.16373 -3.14005 -0.00717 0.03180 -3.11851 -0.01797 3.09867 -2.51283 0.56664 0.63925 -2.56446 0.02968 -2.88599 -3.12068 0.24684 -3.05652 0.03817 -0.45706 2.61768 2.74313 -0.46531 -0.04219 2.87005 3.04373 -0.32721 3.09320 -0.05279 0.01673 -3.12926 -3.08414 0.05614 -0.00973 3.13055 -0.00938 3.13048 3.13664 -0.00669 -0.00461 3.13725 3.13830 -0.00302 -0.00506 3.13941 3.13828 -0.00044 0.01209 -3.13237 -3.12977 0.00895 3.05752 -0.08146 -0.02185 3.12235 -3.05309 0.10081 0.02857 -3.10071 0.00089 3.14116 3.13986 -0.00306 -0.01419 3.13887 3.11510 -0.01502 0.01382 -3.14144 -3.12643 0.00149 -0.00716 -3.13510 3.12290 -0.00504 2.72308 -1.28235 0.71842 -0.14716 2.13060 -2.15182 -1.98292 0.13157 2.18611 2.25500 -1.91370 0.14084 0.09801 2.21250 -2.01615 -2.92866 -0.85717 1.24998 0.82069 2.89218 -1.28385 0.94461 3.00515 -1.16615 -2.82428 -0.76374 1.34815 -1.26907 3.03060 0.62151 2.49728 0.51377 -1.89532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001523 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.134482e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 29 29 29 32 33 33 33 34 34 34 38 38 38 42 42 2 4 5 17 28 4 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 42 34 38 42 35 36 37 39 40 41 43 44 1.3553 1.3485 1.0846 1.4704 1.4071 1.34 1.4574 1.3291 1.4051 1.4044 1.3907 1.0912 1.3899 1.0899 1.3945 1.0919 1.3957 1.0918 1.092 1.3996 1.4046 1.3926 1.0887 1.3908 1.0926 1.3924 1.0919 1.3954 1.0921 1.0921 1.5541 1.2145 1.2202 1.3509 1.5511 1.4379 1.4406 1.3964 1.0999 1.1013 1.1131 1.1022 1.0995 1.1122 1.0955 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 17 4 4 6 1 3 3 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 3 28 28 28 30 30 31 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 32 32 32 33 33 43 1 1 1 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 4 5 5 17 28 28 6 28 28 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 3 29 29 30 31 32 31 32 32 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 33 43 44 43 44 44 109.3571 133.0277 117.5948 126.6426 106.2868 127.0685 117.4384 110.893 131.5987 107.0534 118.7702 121.8313 119.2892 120.2798 119.6167 120.103 119.9737 119.7541 120.2722 120.1814 119.639 120.1795 120.5165 119.3895 120.094 119.7514 120.1292 120.1192 122.3435 118.6937 118.8692 120.2072 119.6383 120.1543 120.7099 119.6611 119.6253 120.5901 119.3338 120.076 119.9781 119.7601 120.2584 119.6251 120.2333 120.1369 106.3552 125.5254 126.6881 110.1 112.6526 102.4074 115.503 108.1638 107.0334 115.9121 115.4941 118.5807 109.46 110.2438 113.055 108.022 108.1144 107.797 110.1995 109.8303 113.2074 107.3471 107.9014 108.1578 106.1307 103.78 97.927 114.1111 117.7468 114.2312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 29 32 42 5 -1 185.005 -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 4 4 5 5 2 5 1 1 28 28 1 1 17 17 6 28 4 4 28 28 4 4 6 6 3 3 8 8 3 3 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 2 3 3 3 28 28 28 30 30 30 31 31 31 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 4 4 17 17 17 17 28 28 28 28 4 4 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0374358152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.0163999999999 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0.5499256 0.1490404 0.1291737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 438 438 438 438 438 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 438 437 438 438 438 MxSgAt= 44 MxSgA2= 44. 1 0.7625 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 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. 13358 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. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 129 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 2.21D-01 1.08D-01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 3.65D-02 3.44D-02. 129 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 1.51D-03 1.07D-02. 129 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 2.73D-05 7.72D-04. 129 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 4.10D-07 7.99D-05. 129 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 4.08D-09 4.82D-06. 129 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 3.83D-11 3.60D-07. 78 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 3.26D-13 3.46D-08. 13 vectors produced by pass 8 Test12= 5.33D-14 1.00D-09 XBig12= 3.27D-15 3.04D-09. 2 vectors produced by pass 9 Test12= 5.33D-14 1.00D-09 XBig12= 2.62D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 996 with 135 vectors. 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0.000000880 -0.000000266 -0.000001100 -0.000000654 -0.000000212 -0.000000064 -0.000000028 0.000000915 -0.000001066 -0.000000653 0.000007572 -0.000002395 -0.000000224 -0.000003013 0.000003124 -0.000002360 -0.000000066 0.000002997 0.000001100 0.000000268 0.000001536 -0.000000742 0.006544976 0.001579516 -0.005412313 0.000000868 -0.000008532 -0.000005256 0.000000001 -0.000001777 -0.000002075 0.006544976 0.001062327 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7698 0.7698 0.7702 0.7707 0.7704 0.7704 0.7705 0.7705 open 1 1 1 -907.693110945284 -907.693111239695 -0.000000294411 -907.693111259279 -0.000000019584 -907.693111260094 -0.000000000815 -907.693111260373 -0.000000000279 -907.693111260468 -0.000000000094 -907.693111260499 -0.000000000031 -907.693111260557 -0.000000000058 -907.693111260554 0.000000000003 -907.693111260599 -0.000000000045 -907.693111260579 0.000000000020 -907.693111261 11 0.7705 8.977007713285e+02 -5.517313350956e+03 2.004413885702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465722 LenY= 1572271681 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. 0.7705 (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 O H C C C C H C H C H H H C C C C H C H C H H H N B H H H N C H H H C H H H C H H 13 13 13 17 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 11 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 -0.00847 0.01256 0.04144 0.00698 0.00052 -0.01593 0.01162 0.01081 -0.00737 -0.00076 -0.00714 -0.00078 0.00974 0.00036 0.00041 -0.00075 -0.00212 0.00253 0.00139 -0.00107 0.00002 -0.00077 -0.00013 0.00180 0.00007 0.00001 -0.00017 -0.03303 0.12194 -0.00241 -0.00636 -0.02146 0.04134 -0.00361 0.00049 0.00050 0.00248 0.03720 -0.00041 0.00110 0.00119 0.29815 -0.00750 -0.00395 -9.51723 14.11691 46.58537 -4.22948 2.34079 -17.91380 13.06535 12.15164 -8.28157 -3.40774 -8.02481 -3.47019 10.94617 1.63106 1.84170 -3.36387 -2.37775 2.84499 1.56410 -1.20799 0.06995 -0.86040 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0.42739 0.43317 0.44645 0.45387 0.46653 0.47641 0.48614 0.48841 0.49906 0.50273 0.50971 0.51266 0.52329 0.52731 0.53183 0.53625 0.54096 0.54554 0.55259 0.56197 0.56949 0.57003 0.57786 0.58338 0.58954 0.60084 0.60302 0.60900 0.61046 0.62739 0.63169 0.64854 0.65878 0.66720 0.67532 0.67836 0.68131 0.68957 0.69427 0.69772 0.70676 0.71279 0.72002 0.72194 0.73036 0.73372 0.73503 0.74111 0.74428 0.75100 0.75557 0.75844 0.76353 0.76890 0.77549 0.78053 0.78259 0.78717 0.79307 0.79649 0.80220 0.80600 0.81079 0.81570 0.82079 0.83117 0.83510 0.83776 0.84850 0.85223 0.85543 0.86053 0.86739 0.87747 0.88655 0.89387 0.89626 0.91336 0.91804 0.92672 0.93413 0.94514 0.95446 0.95602 0.99004 1.00735 1.01179 1.02066 1.02790 1.03184 1.03821 1.06014 1.07212 1.10926 1.11432 1.14333 1.14988 1.15808 1.18186 1.19227 1.20559 1.21480 1.21968 1.23741 1.24980 1.25885 1.27703 1.28577 1.29416 1.32076 1.32473 1.32968 1.33690 1.33802 1.34992 1.35556 1.36023 1.36710 1.37588 1.38684 1.39461 1.39909 1.40699 1.42000 1.43446 1.45605 1.49412 1.51697 1.53049 1.54899 1.56249 1.57201 1.58446 1.60790 1.61461 1.61905 1.62653 1.63387 1.64334 1.65226 1.66338 1.68140 1.69928 1.73234 1.74074 1.74300 1.74951 1.75676 1.76492 1.77434 1.79500 1.79863 1.80508 1.81947 1.82546 1.83037 1.83178 1.83849 1.83975 1.84246 1.85029 1.85474 1.85796 1.86585 1.87410 1.88079 1.89471 1.89796 1.90199 1.91238 1.91717 1.92421 1.93530 1.94207 1.94991 1.95581 1.95715 1.96294 1.96869 1.98236 1.98811 1.99506 2.00897 2.02501 2.03384 2.04076 2.04251 2.06092 2.06377 2.06710 2.06846 2.07603 2.08441 2.08807 2.09408 2.10192 2.11413 2.11940 2.13971 2.16378 2.18881 2.19495 2.20236 2.20904 2.21681 2.22622 2.23218 2.23867 2.24794 2.25322 2.27565 2.28755 2.29174 2.31406 2.33393 2.34407 2.36035 2.37437 2.37915 2.38159 2.38412 2.38927 2.40084 2.40761 2.42107 2.42533 2.43081 2.43555 2.44417 2.46294 2.48687 2.49416 2.50376 2.52299 2.52714 2.55974 2.58293 2.59630 2.61486 2.64871 2.67301 2.67984 2.69272 2.70368 2.70631 2.71551 2.72241 2.73015 2.73209 2.73356 2.74651 2.78429 2.80062 2.80524 2.81158 2.81562 2.81701 2.82611 2.83100 2.88275 2.92628 2.92881 2.95540 2.95728 2.96398 2.96768 2.97442 2.97972 2.99594 3.00140 3.03505 3.04407 3.05330 3.08862 3.11676 3.13845 3.18499 3.18713 3.20473 3.21945 3.25240 3.26496 3.30641 3.34694 3.35925 3.38031 3.39109 3.51597 3.70785 3.73562 3.75378 2-A. 2.84039354e-02 -1.11425115e+00 -2.95101172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0722 -2.8321 -0.7501 2.9307 -111.0550 -129.3100 -130.5622 -1.6982 1.7109 7.4543 12.5874 -5.6676 -6.9198 -1.6982 1.7109 7.4543 -32.8188 -25.9957 -3.8960 6.6996 10.8748 -0.9639 2.6426 -2.9463 -12.1599 -4.7473 -7870.7574 -2090.0908 -731.0982 -151.4353 122.7704 49.3946 60.3601 18.5654 28.5673 -1797.9576 -1556.1172 -477.3238 123.8322 -37.0951 12.9332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -907.6931113 0.770475 0. 0.750235 9.916E-9 7.257E-7 9.3467755,-4.1288782,-5.2178973,-1.2989283,1.3237906,5.5291209 C01 [X(C18H22B1N2O1)] 0.0261121 -1.1163796 -0.2871617 0.000000090 0.000000182 -0.000000151 0.000000350 -0.000000478 -0.000000277 -0.000002726 0.000000420 -0.000000189 0.000000555 -0.000001299 -0.000001114 0.000000476 0.000000031 -0.000000732 0.000001220 -0.000000906 -0.000000311 -0.000000326 -0.000000449 -0.000000563 -0.000000375 -0.000000150 -0.000000102 0.000000246 -0.000000535 -0.000000461 0.000000261 -0.000000143 -0.000000612 0.000000036 -0.000000724 -0.000000102 -0.000000186 -0.000000663 0.000000087 -0.000000315 -0.000000600 -0.000000265 0.000000155 -0.000000412 -0.000000585 -0.000000314 -0.000000896 0.000000055 -0.000000114 -0.000000795 -0.000000248 0.000000144 -0.000000100 -0.000000346 0.000000330 -0.000000300 0.000000171 0.000000336 0.000000738 -0.000000692 -0.000000050 -0.000000167 0.000000110 -0.000000608 0.000000069 -0.000000065 0.000000449 0.000000719 -0.000000266 0.000000363 0.000000403 -0.000000421 0.000000194 0.000000244 -0.000000115 -0.000000101 -0.000000153 0.000000172 0.000000365 0.000000567 -0.000000347 0.000000112 0.000000307 -0.000000061 0.000002488 0.000002094 -0.000000579 -0.000001802 -0.000002214 0.000001615 0.000000045 -0.000000324 -0.000000279 0.000000012 0.000000345 0.000000048 0.000002138 0.000000779 -0.000001537 0.000000227 0.000000451 0.000000367 -0.000000697 0.000000807 0.000000730 -0.000000360 0.000000106 0.000000692 -0.000000427 0.000000126 0.000000843 -0.000000247 0.000000274 0.000001010 0.000000141 0.000000635 -0.000000027 -0.000000182 0.000000697 -0.000000148 -0.000000645 -0.000000407 0.000000581 0.000000097 0.000001191 0.000001171 -0.000000950 -0.000000718 0.000001638 -0.000000608 0.000000477 0.000000279 0.000000202 0.000000769 0.000001027 271.0163999999999 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4;42,34,38,33/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;1.3/rA:44nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNB4HHHNCHHHCHHHC3HH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;/rC:-.5487,-2.3181,-.3853;.1755,-1.2644,.0643;-1.9311,-.6826,-.0888;-1.8434,-1.9571,-.4933;-.2902,-3.3418,-.6332;-3.2615,-.0929,-.0104;-4.2778,-.6049,-.8347;-3.5719,.914,.9181;-5.5723,-.1047,-.7446;-4.045,-1.3953,-1.5499;-4.8707,1.4012,1.0059;-2.7917,1.3092,1.5683;-5.8729,.9014,.173;-6.3517,-.5029,-1.3975;-5.1023,2.1811,1.734;-6.8893,1.295,.2416;1.6239,-1.2386,.3163;2.1871,-.5151,1.3738;2.4626,-2.0266,-.4889;3.5527,-.6014,1.6328;1.5514,.1138,1.9947;3.8246,-2.1159,-.2217;2.0429,-2.5663,-1.3412;4.3738,-1.4046,.8458;3.9772,-.0305,2.4612;4.462,-2.7353,-.8563;5.444,-1.4681,1.0542;-.7331,-.2026,.2287;-.351,1.2924,.4138;-1.2709,2.0046,.0652;.1049,1.5273,1.521;.6587,1.4455,-.4705;2.9442,2.0054,-.6197;2.9242,3.2652,.0731;1.94,3.4097,.5424;3.6858,3.2747,.8686;3.1197,4.1334,-.5954;4.2388,1.5459,-1.0534;4.9387,1.5214,-.2023;4.1596,.5205,-1.4423;4.6872,2.1837,-1.8465;1.8376,1.7484,-1.4318;1.9254,.8365,-2.0324;1.3838,2.5998,-1.9654; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 126 C1[X(C18H22BN2O)] 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 0 271.0163999999999 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4;42,34,38,33/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;1.3/rA:44nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNB4HHHNCHHHCHHHC3HH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;/rC:-.5487,-2.3181,-.3853;.1755,-1.2644,.0643;-1.9311,-.6826,-.0888;-1.8434,-1.9571,-.4933;-.2902,-3.3418,-.6332;-3.2615,-.0929,-.0104;-4.2778,-.6049,-.8347;-3.5719,.914,.9181;-5.5723,-.1047,-.7446;-4.045,-1.3954,-1.5499;-4.8707,1.4012,1.0059;-2.7917,1.3092,1.5683;-5.8729,.9014,.173;-6.3517,-.5029,-1.3975;-5.1023,2.1811,1.734;-6.8893,1.295,.2416;1.6239,-1.2386,.3163;2.1871,-.5151,1.3738;2.4626,-2.0266,-.4889;3.5527,-.6014,1.6328;1.5514,.1138,1.9947;3.8246,-2.1159,-.2217;2.0429,-2.5663,-1.3412;4.3738,-1.4046,.8458;3.9772,-.0305,2.4612;4.462,-2.7353,-.8563;5.444,-1.4681,1.0542;-.7331,-.2026,.2287;-.351,1.2924,.4138;-1.2709,2.0046,.0652;.1049,1.5273,1.521;.6587,1.4455,-.4705;2.9442,2.0054,-.6197;2.9242,3.2652,.0731;1.94,3.4097,.5424;3.6858,3.2747,.8686;3.1197,4.1334,-.5954;4.2388,1.5459,-1.0534;4.9387,1.5214,-.2023;4.1596,.5205,-1.4423;4.6872,2.1837,-1.8465;1.8376,1.7484,-1.4318;1.9254,.8365,-2.0324;1.3838,2.5998,-1.9654; 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 16 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 11 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 3 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "36_TMA_TS.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 1 1 1 2 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 29 29 29 32 33 33 33 34 34 34 38 38 38 42 42 2 4 5 17 28 4 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 42 34 38 42 35 36 37 39 40 41 43 44 1.3553 1.3485 1.0846 1.4704 1.4071 1.34 1.4574 1.3291 1.4051 1.4044 1.3907 1.0912 1.3899 1.0899 1.3945 1.0919 1.3957 1.0918 1.092 1.3996 1.4046 1.3926 1.0887 1.3908 1.0926 1.3924 1.0919 1.3954 1.0921 1.0921 1.5541 1.2145 1.2202 1.3509 1.5511 1.4379 1.4406 1.3964 1.0999 1.1013 1.1131 1.1022 1.0995 1.1122 1.0955 1.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 17 4 4 6 1 3 3 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 3 28 28 28 30 30 31 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 32 32 32 33 33 43 1 1 1 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 4 5 5 17 28 28 6 28 28 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 3 29 29 30 31 32 31 32 32 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 33 43 44 43 44 44 109.3571 133.0277 117.5948 126.6426 106.2868 127.0685 117.4384 110.893 131.5987 107.0534 118.7702 121.8313 119.2892 120.2798 119.6167 120.103 119.9737 119.7541 120.2722 120.1814 119.639 120.1795 120.5165 119.3895 120.094 119.7514 120.1292 120.1192 122.3435 118.6937 118.8692 120.2072 119.6383 120.1543 120.7099 119.6611 119.6253 120.5901 119.3338 120.076 119.9781 119.7601 120.2584 119.6251 120.2333 120.1369 106.3552 125.5254 126.6881 110.1 112.6526 102.4074 115.503 108.1638 107.0334 115.9121 115.4941 118.5807 109.46 110.2438 113.055 108.022 108.1144 107.797 110.1995 109.8303 113.2074 107.3471 107.9014 108.1578 106.1307 103.78 97.927 114.1111 117.7468 114.2312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 29 29 32 32 42 42 5 5 -1 -2 185.005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2744 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 4 4 5 5 2 5 1 1 28 28 1 1 17 17 6 28 4 4 28 28 4 4 6 6 3 3 8 8 3 3 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 2 3 3 3 28 28 28 30 30 30 31 31 31 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 4 4 17 17 17 17 28 28 28 28 4 4 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 17 28 17 28 3 3 18 19 18 19 3 29 3 29 1 1 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 30 31 32 30 31 32 33 43 44 33 43 44 33 43 44 35 36 37 35 36 37 39 40 41 39 40 41 32 43 44 32 43 44 -179.9112 -0.4111 1.8223 -178.6776 -1.0292 177.5409 -143.973 32.4676 36.6283 -146.931 1.7005 -165.3553 -178.8021 14.142 -175.1261 2.187 -26.1872 149.9828 157.1702 -26.6598 -2.4172 164.4422 174.3936 -18.747 177.2277 -3.0245 0.9585 -179.2936 -176.7083 3.2166 -0.5576 179.3673 -0.5372 179.3634 179.7162 -0.3831 -0.2644 179.7512 179.8111 -0.1733 -0.2899 179.8746 179.8099 -0.0255 0.6929 -179.4717 -179.3228 0.5127 175.1829 -4.6669 -1.2518 178.8984 -174.9295 5.7758 1.6367 -177.6579 0.0513 179.975 179.9003 -0.176 -0.8126 179.8443 178.4823 -0.8608 0.7918 -179.9914 -179.1313 0.0855 -0.4105 -179.6281 178.9293 -0.2883 156.021 -73.4727 41.1613 -8.4317 122.0746 -123.2914 -113.634 7.5153 125.2339 129.1786 -109.6721 8.0465 5.5923 126.7416 -115.5398 -167.799 -49.1112 71.6199 47.0248 165.7126 -73.5563 54.1267 172.1873 -66.8111 -161.8161 -43.7555 77.2461 -72.7125 173.6408 35.6096 143.0848 29.4381 -108.5931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.08294 0.00061 0.00104 0.00334 0.00371 0.00445 0.00565 0.00694 0.00729 0.01155 0.01468 0.01552 0.01623 0.01764 0.01802 0.01813 0.01875 0.01891 0.02075 0.02305 0.02354 0.02420 0.02437 0.02453 0.02586 0.02605 0.02648 0.02771 0.02795 0.02933 0.02993 0.03018 0.03097 0.03185 0.03238 0.03572 0.03997 0.04749 0.04900 0.05178 0.06033 0.06065 0.06148 0.06188 0.06737 0.08612 0.08854 0.10652 0.11029 0.11051 0.11521 0.11587 0.11694 0.11872 0.11889 0.12134 0.12226 0.12246 0.12638 0.12662 0.12764 0.13291 0.13670 0.15543 0.16287 0.16729 0.17068 0.17197 0.17811 0.18598 0.19273 0.19306 0.19439 0.19698 0.19857 0.19993 0.20172 0.20276 0.21938 0.22525 0.22698 0.23611 0.27432 0.28425 0.29857 0.30761 0.30881 0.31136 0.32934 0.33267 0.33891 0.34093 0.34603 0.34679 0.35428 0.35752 0.36327 0.36395 0.36442 0.36455 0.36522 0.36601 0.36650 0.36840 0.37058 0.37395 0.38730 0.39058 0.39442 0.40348 0.41930 0.43309 0.43536 0.43737 0.43767 0.45061 0.47378 0.48682 0.48959 0.49070 0.49390 0.52283 0.52962 0.53060 0.58152 1.01231 R35 R34 R31 D77 D74 1 -0.83917 0.32081 -0.19064 0.16773 0.15377 A55 A51 R8 A54 A71 Angle between quadratic step and forces= 83.29 degrees. 1 2 0.00029393 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.56108 2.54823 2.04957 2.77868 2.65895 2.53221 2.75406 2.51159 2.65524 2.65389 2.62808 2.06198 2.62654 2.05953 2.63519 2.06340 2.63750 2.06321 2.06362 2.64492 2.65427 2.63158 2.05730 2.62820 2.06478 2.63131 2.06348 2.63694 2.06369 2.06386 2.93690 2.29508 2.30583 2.55277 2.93107 2.71721 2.72226 2.63881 2.07847 2.08120 2.10339 2.08283 2.07771 2.10173 2.07016 2.08352 1.90864 2.32177 2.05242 2.21033 1.85506 2.21776 2.04969 1.93545 2.29683 1.86843 2.07293 2.12636 2.08199 2.09928 2.08771 2.09619 2.09394 2.09010 2.09915 2.09756 2.08810 2.09753 2.10341 2.08374 2.09604 2.09006 2.09665 2.09648 2.13530 2.07160 2.07466 2.09801 2.08808 2.09709 2.10678 2.08848 2.08786 2.10470 2.08277 2.09572 2.09401 2.09021 2.09891 2.08785 2.09847 2.09678 1.85625 2.19083 2.21112 1.92161 1.96616 1.78735 2.01591 1.88781 1.86808 2.02305 2.01575 2.06962 1.91044 1.92412 1.97318 1.88534 1.88695 1.88141 1.92334 1.91690 1.97584 1.87356 1.88324 1.88771 1.85233 1.81130 1.70915 1.99162 2.05507 1.99371 3.22895 3.16383 -3.14004 -0.00717 0.03181 -3.11851 -0.01796 3.09867 -2.51280 0.56667 0.63929 -2.56443 0.02968 -2.88600 -3.12069 0.24682 -3.05653 0.03817 -0.45705 2.61769 2.74314 -0.46530 -0.04219 2.87006 3.04374 -0.32720 3.09321 -0.05279 0.01673 -3.12926 -3.08414 0.05614 -0.00973 3.13055 -0.00938 3.13048 3.13664 -0.00669 -0.00461 3.13725 3.13830 -0.00303 -0.00506 3.13940 3.13828 -0.00045 0.01209 -3.13237 -3.12977 0.00895 3.05752 -0.08145 -0.02185 3.12237 -3.05310 0.10081 0.02857 -3.10072 0.00090 3.14116 3.13985 -0.00307 -0.01418 3.13888 3.11510 -0.01502 0.01382 -3.14144 -3.12643 0.00149 -0.00717 -3.13510 3.12290 -0.00503 2.72308 -1.28234 0.71840 -0.14716 2.13060 -2.15184 -1.98329 0.13117 2.18574 2.25459 -1.91414 0.14044 0.09760 2.21206 -2.01655 -2.92864 -0.85715 1.25000 0.82074 2.89223 -1.28380 0.94469 3.00524 -1.16607 -2.82422 -0.76368 1.34820 -1.26907 3.03060 0.62150 2.49730 0.51379 -1.89531 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00002 0.00031 0.00035 0.00030 0.00036 0.00040 0.00035 0.00035 0.00039 0.00035 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 2.56108 2.54823 2.04957 2.77868 2.65895 2.53221 2.75406 2.51159 2.65524 2.65389 2.62808 2.06198 2.62654 2.05953 2.63519 2.06340 2.63750 2.06321 2.06362 2.64492 2.65426 2.63158 2.05731 2.62820 2.06478 2.63131 2.06348 2.63694 2.06369 2.06386 2.93690 2.29508 2.30583 2.55277 2.93108 2.71721 2.72226 2.63881 2.07847 2.08120 2.10339 2.08282 2.07771 2.10173 2.07016 2.08352 1.90864 2.32177 2.05242 2.21033 1.85506 2.21776 2.04969 1.93545 2.29683 1.86843 2.07293 2.12636 2.08199 2.09928 2.08771 2.09619 2.09394 2.09010 2.09915 2.09756 2.08810 2.09753 2.10341 2.08374 2.09604 2.09006 2.09665 2.09648 2.13529 2.07160 2.07466 2.09801 2.08808 2.09709 2.10678 2.08848 2.08786 2.10469 2.08277 2.09572 2.09401 2.09021 2.09891 2.08785 2.09847 2.09678 1.85625 2.19084 2.21112 1.92160 1.96617 1.78735 2.01590 1.88779 1.86811 2.02305 2.01576 2.06962 1.91044 1.92411 1.97319 1.88534 1.88695 1.88141 1.92334 1.91690 1.97584 1.87356 1.88323 1.88772 1.85236 1.81128 1.70913 1.99162 2.05506 1.99371 3.22892 3.16370 -3.14004 -0.00717 0.03180 -3.11851 -0.01797 3.09867 -2.51279 0.56668 0.63929 -2.56442 0.02968 -2.88601 -3.12069 0.24681 -3.05653 0.03817 -0.45705 2.61770 2.74314 -0.46530 -0.04219 2.87007 3.04375 -0.32718 3.09321 -0.05279 0.01673 -3.12926 -3.08414 0.05614 -0.00973 3.13055 -0.00938 3.13048 3.13664 -0.00669 -0.00461 3.13725 3.13830 -0.00302 -0.00506 3.13940 3.13828 -0.00044 0.01209 -3.13237 -3.12977 0.00895 3.05752 -0.08145 -0.02185 3.12236 -3.05310 0.10080 0.02857 -3.10072 0.00089 3.14116 3.13985 -0.00307 -0.01419 3.13887 3.11510 -0.01502 0.01382 -3.14144 -3.12643 0.00149 -0.00716 -3.13510 3.12290 -0.00504 2.72305 -1.28238 0.71839 -0.14721 2.13055 -2.15186 -1.98298 0.13151 2.18605 2.25495 -1.91374 0.14079 0.09795 2.21245 -2.01620 -2.92868 -0.85719 1.24997 0.82070 2.89219 -1.28384 0.94464 3.00519 -1.16611 -2.82426 -0.76372 1.34817 -1.26906 3.03062 0.62152 2.49731 0.51380 -1.89530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001329 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.172129e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 29 29 29 32 33 33 33 34 34 34 38 38 38 42 42 2 4 5 17 28 4 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 42 34 38 42 35 36 37 39 40 41 43 44 1.3553 1.3485 1.0846 1.4704 1.4071 1.34 1.4574 1.3291 1.4051 1.4044 1.3907 1.0912 1.3899 1.0899 1.3945 1.0919 1.3957 1.0918 1.092 1.3996 1.4046 1.3926 1.0887 1.3908 1.0926 1.3924 1.0919 1.3954 1.0921 1.0921 1.5541 1.2145 1.2202 1.3509 1.5511 1.4379 1.4406 1.3964 1.0999 1.1013 1.1131 1.1022 1.0995 1.1122 1.0955 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 17 4 4 6 1 3 3 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 3 28 28 28 30 30 31 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 32 32 32 33 33 43 1 1 1 2 2 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 4 5 5 17 28 28 6 28 28 3 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 3 29 29 30 31 32 31 32 32 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 33 43 44 43 44 44 109.3571 133.0277 117.5948 126.6426 106.2868 127.0685 117.4384 110.893 131.5987 107.0534 118.7702 121.8313 119.2892 120.2798 119.6167 120.103 119.9737 119.7541 120.2722 120.1814 119.639 120.1795 120.5165 119.3895 120.094 119.7514 120.1292 120.1192 122.3435 118.6937 118.8692 120.2072 119.6383 120.1543 120.7099 119.6611 119.6253 120.5901 119.3338 120.076 119.9781 119.7601 120.2584 119.6251 120.2333 120.1369 106.3552 125.5254 126.6881 110.1 112.6526 102.4074 115.503 108.1638 107.0334 115.9121 115.4941 118.5807 109.46 110.2438 113.055 108.022 108.1144 107.797 110.1995 109.8303 113.2074 107.3471 107.9014 108.1578 106.1307 103.78 97.927 114.1111 117.7468 114.2312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 29 32 42 5 -1 185.005 -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 4 4 5 5 2 5 1 1 28 28 1 1 17 17 6 28 4 4 28 28 4 4 6 6 3 3 8 8 3 3 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 2 3 3 3 28 28 28 30 30 30 31 31 31 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 4 4 17 17 17 17 28 28 28 28 4 4 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 17 28 17 28 3 3 18 19 18 19 3 29 3 29 1 1 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 30 31 32 30 31 32 33 43 44 33 43 44 33 43 44 35 36 37 35 36 37 39 40 41 39 40 41 32 43 44 32 43 -179.9112 -0.4111 1.8223 -178.6776 -1.0292 177.5409 -143.973 32.4676 36.6283 -146.931 1.7005 -165.3553 -178.8021 14.142 -175.1261 2.187 -26.1872 149.9828 157.1702 -26.6598 -2.4172 164.4422 174.3936 -18.747 177.2277 -3.0245 0.9585 -179.2936 -176.7083 3.2166 -0.5576 179.3673 -0.5372 179.3634 179.7162 -0.3831 -0.2644 179.7512 179.8111 -0.1733 -0.2899 179.8746 179.8099 -0.0255 0.6929 -179.4717 -179.3228 0.5127 175.1829 -4.6669 -1.2518 178.8984 -174.9295 5.7758 1.6367 -177.6579 0.0513 179.975 179.9003 -0.176 -0.8126 179.8443 178.4823 -0.8608 0.7918 -179.9914 -179.1313 0.0855 -0.4105 -179.6281 178.9293 -0.2883 156.021 -73.4727 41.1613 -8.4317 122.0746 -123.2914 -113.634 7.5153 125.2339 129.1786 -109.6721 8.0465 5.5923 126.7416 -115.5398 -167.799 -49.1112 71.6199 47.0248 165.7126 -73.5563 54.1267 172.1873 -66.8111 -161.8161 -43.7555 77.2461 -72.7125 173.6408 35.6096 143.0848 29.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 418 A 418 704 440 79 78 1707.5428785323 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 -0.0372958668 0.000000 1.355265 0.000000 2.161879 2.190763 0.000000 1.348463 2.206033 1.339986 0.000000 1.084585 2.240323 3.171799 2.085571 0.000000 3.528666 3.631927 1.457388 2.391505 4.446584 0.000000 4.128352 4.590702 2.463620 2.805550 4.840691 1.405090 0.000000 4.613555 4.417827 2.501044 3.636280 5.593561 1.404377 2.424310 0.000000 5.501381 5.919149 3.744699 4.171229 6.196140 2.424661 1.390722 2.793547 0.000000 3.798975 4.520539 2.666766 2.505796 4.327555 2.163390 1.091150 3.412888 2.155673 0.000000 5.869224 5.784068 3.765856 4.763352 6.794356 2.419610 2.786280 1.389906 2.413343 3.877412 0.000000 4.690985 4.205953 2.730247 3.977231 5.721610 2.163153 3.412724 1.089854 3.883399 4.313825 2.155659 0.000000 6.246938 6.425378 4.256256 4.985137 7.058439 2.800297 2.414260 2.418666 1.394483 3.403619 1.395707 3.406929 0.000000 6.163963 6.732056 4.613776 4.822520 6.736852 3.411933 2.151348 3.885446 1.091904 2.477992 3.405178 4.975299 2.160494 0.000000 6.743078 6.520273 4.645405 5.718850 7.698197 3.406227 3.878055 2.147856 3.404293 4.969169 1.091803 2.475130 2.160601 4.309415 0.000000 7.324599 7.516111 5.348208 6.047809 8.112475 3.892303 3.404013 3.406983 2.160056 4.305424 2.161050 4.307011 1.092022 2.491536 2.491150 0.000000 2.525381 1.470413 3.620917 3.632338 2.998144 5.028586 6.046171 5.656162 7.361851 5.970255 7.044382 5.249449 7.797585 8.190757 7.677599 8.882459 0.000000 3.718841 2.514587 4.373448 4.670196 4.260939 5.637592 6.832339 5.951212 8.053922 6.939950 7.322603 5.306162 8.271234 8.977322 7.780439 9.324135 1.399630 0.000000 3.027170 2.473495 4.612085 4.306633 3.054296 6.060892 6.897427 6.858773 8.265597 6.623756 8.231759 6.555047 8.859639 8.991117 8.937242 9.951107 1.404577 2.414562 0.000000 4.882728 3.782274 5.748248 5.956199 5.235719 7.027979 8.210058 7.318979 9.442724 8.275597 8.680821 6.626193 9.655667 10.358076 9.091828 10.703559 2.420641 1.392573 2.778673 0.000000 3.998605 2.742126 4.135580 4.690800 4.715819 5.218019 6.519319 5.296036 7.635405 6.794265 6.624078 4.524791 7.685040 8.622456 6.972336 8.701357 2.156674 1.088679 3.402932 2.155832 0.000000 4.381015 3.758078 5.932963 5.676758 4.313218 7.372287 8.264860 8.073919 9.623976 8.013395 9.459655 7.662374 10.163770 10.370232 10.098448 11.253248 2.429477 2.790972 1.390786 2.409769 3.879640 0.000000 2.773377 2.675358 4.572669 4.024122 2.558510 6.002130 6.637387 6.981607 8.025403 6.203028 8.309461 6.845344 8.773706 8.644664 9.113070 9.858889 2.164629 3.405762 1.092632 3.871031 4.307270 2.151860 0.000000 5.155701 4.272805 6.414584 6.383793 5.262473 7.794402 8.849543 8.277466 10.156065 8.753108 9.662270 7.696273 10.524580 10.994679 10.170716 11.597859 2.805387 2.419024 2.412651 1.392432 3.404668 1.395409 3.400820 0.000000 5.815402 4.660558 6.468014 6.805886 6.225019 7.649292 8.907140 7.762868 10.073522 9.072353 9.080317 6.957737 10.155238 11.036238 9.373188 11.169735 3.405590 2.149768 3.870570 1.091949 2.474416 3.401525 4.962841 2.157586 0.000000 5.050060 4.624448 6.758274 6.363650 4.795980 8.206754 8.995742 9.000540 10.374031 8.639809 10.376763 8.651811 11.004357 11.054999 11.061474 12.095429 3.416149 3.882976 2.152829 3.402350 4.971631 1.092059 2.473009 2.162295 4.307762 0.000000 6.221529 5.364643 7.504391 7.465994 6.264184 8.877587 9.941180 9.326328 11.245224 9.840181 10.706469 8.706650 11.595895 12.086445 11.180506 12.665110 3.897531 3.408466 3.403203 2.159422 4.305745 2.161075 4.302521 1.092147 2.489582 2.494035 0.000000 2.210459 1.407054 1.329075 2.198240 3.285358 2.542120 3.722599 3.127483 4.937158 3.944019 4.505112 2.884162 5.257394 5.856964 5.199810 6.335743 2.576066 3.152214 3.748935 4.527490 2.904752 4.963465 3.969577 5.282619 5.215348 5.880514 6.359196 0.000000 3.703126 2.633711 2.578753 3.689070 4.751407 3.251211 4.536333 3.282088 5.527795 4.972556 4.559634 2.700093 5.541025 6.520204 5.010759 6.540563 3.211772 3.260473 4.443784 4.506759 2.739928 5.427334 4.868280 5.457498 4.967347 6.403125 6.450761 1.554138 0.000000 4.405640 3.574629 2.771337 4.041542 5.480257 2.892672 4.081687 2.685428 4.858699 4.675854 3.769274 2.248513 4.733619 5.851625 4.182767 5.665729 4.354421 4.474307 5.522402 5.702240 3.906837 6.559343 5.818243 6.640410 6.117571 7.495426 7.624160 2.277650 1.214506 0.000000 4.341470 3.149735 3.408889 4.471515 5.339055 4.037736 5.413275 3.776084 6.326736 5.932502 5.003771 2.905211 6.159822 7.370719 5.252390 7.114019 3.377730 2.920461 4.714801 4.053555 2.077213 5.490604 5.357786 5.222666 4.278469 6.542624 6.139776 2.316236 1.220193 2.059129 0.000000 3.953464 2.804142 3.373657 4.223602 4.883212 4.236329 5.357765 4.484283 6.426816 5.600070 5.723250 4.010073 6.585749 7.334962 6.212045 7.582947 2.958944 3.095452 3.912891 4.121776 2.940662 4.771696 4.332341 4.863990 4.667527 5.665097 5.806327 2.267678 1.350867 2.079122 2.068669 0.000000 5.563029 4.338775 5.592428 6.215951 6.249311 6.579118 7.682220 6.783494 8.774909 7.828106 8.004996 6.178422 8.921245 9.659727 8.385501 9.896621 3.625293 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6.300585 5.061585 5.659253 4.520116 5.179507 4.037489 3.781815 2.091963 1.101323 1.781057 0.000000 7.424491 6.183854 6.997231 7.857299 8.216332 7.676214 8.788168 7.578509 9.671391 9.100113 8.595124 6.899493 9.586670 10.575796 8.765801 10.437301 5.650425 5.133840 6.195910 5.250763 5.032407 6.300052 6.826565 5.858277 5.236030 7.003442 6.284900 5.858708 4.597352 4.924036 4.512202 3.646498 2.135404 1.113064 1.791622 1.789182 0.000000 6.188405 5.065304 6.630521 7.041134 6.676665 7.747779 8.786680 8.080432 9.953787 8.804489 9.340461 7.507171 10.206185 10.792357 9.768766 11.205952 4.057968 3.787896 4.029416 3.506696 4.308524 3.777823 4.670633 3.511456 3.860777 4.291454 3.870168 5.424061 4.825228 5.640781 4.870000 3.628640 1.440559 2.439888 3.362237 2.643634 2.856117 0.000000 6.699687 5.524450 7.215521 7.627640 7.153836 8.359773 9.479659 8.605486 10.649851 9.540972 9.884208 7.933413 10.835856 11.532525 10.247204 11.838415 4.344438 3.768574 4.336030 3.129600 4.275650 3.804127 5.137281 3.158911 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3.331637 1.102550 1.845843 0.000000 C18H22BN2O(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 0 271.0163999999999 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4;42,34,38,33/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;1.3/rA:44nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNB4HHHNCHHHCHHHC3HH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;/rC:-.544,-2.3204,-.4004;.1783,-1.268,.0552;-1.93,-.6906,-.0897;-1.8399,-1.9619,-.5033;-.2834,-3.3417,-.6561;-3.2618,-.1049,-.0045;-4.2784,-.6136,-.8304;-3.5729,.8946,.9317;-5.574,-.1175,-.7343;-4.045,-1.3984,-1.5516;-4.8728,1.3778,1.0255;-2.7925,1.2873,1.5832;-5.8754,.8814,.191;-6.3537,-.5131,-1.3884;-5.1049,2.152,1.7595;-6.8926,1.2718,.2644;1.6272,-1.2403,.3046;2.1907,-.5229,1.3661;2.4664,-2.0205,-.5078;3.5569,-.6074,1.6218;1.5546,.1,1.9926;3.8291,-2.1081,-.2439;2.0463,-2.5552,-1.3631;4.3786,-1.403,.8275;3.9816,-.0413,2.4534;4.4668,-2.7213,-.8842;5.4494,-1.4651,1.0333;-.7326,-.2098,.2289;-.354,1.2848,.4238;-1.2764,1.9971,.082;.1035,1.5131,1.5318;.6536,1.4468,-.4613;2.9373,2.0136,-.6111;2.9155,3.2684,.0907;1.9319,3.4071,.5629;3.6786,3.2743,.8848;3.1075,4.1418,-.572;4.2322,1.5605,-1.0505;4.9339,1.5318,-.2009;4.1549,.5377,-1.4465;4.6775,2.2051,-1.8399;1.8298,1.7595,-1.4228;1.9188,.8521,-2.03;1.3728,2.6135,-1.9495; 0.5499256 0.1490404 0.1291737 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 438 437 438 438 438 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -907.693111260579 -907.693111261 1 0.7705 8.977007711224e+02 -5.517313352404e+03 2.004413887355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465722 LenY= 1572271681 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. 0.7705 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. 13358 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. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 5.40D+02 1.47D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 4.55D+01 1.46D+00. 132 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 1.17D+00 1.59D-01. 132 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 2.43D-02 2.53D-02. 132 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 3.64D-04 1.62D-03. 132 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 3.88D-06 2.22D-04. 132 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 3.19D-08 2.20D-05. 73 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 2.74D-10 1.29D-06. 14 vectors produced by pass 8 Test12= 5.33D-14 1.00D-09 XBig12= 2.27D-12 8.07D-08. 3 vectors produced by pass 9 Test12= 5.33D-14 1.00D-09 XBig12= 1.92D-14 1.25D-08. 1 vectors produced by pass 10 Test12= 5.33D-14 1.00D-09 XBig12= 2.19D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1015 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 518.437 66.203 245.455 -23.266 13.739 175.281 387.591 18.887 250.897 2.367 43.963 219.321 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 O H C C C C H C H C H H H C C C C H C H C H H H N B H H H N C H H H C H H H C H H 13 13 13 17 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 11 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 -0.00847 0.01256 0.04144 0.00698 0.00052 -0.01593 0.01162 0.01081 -0.00737 -0.00076 -0.00714 -0.00078 0.00974 0.00036 0.00041 -0.00075 -0.00212 0.00253 0.00139 -0.00107 0.00002 -0.00077 -0.00013 0.00180 0.00007 0.00001 -0.00017 -0.03303 0.12194 -0.00241 -0.00636 -0.02146 0.04134 -0.00361 0.00049 0.00050 0.00248 0.03720 -0.00041 0.00110 0.00119 0.29815 -0.00750 -0.00395 -9.51729 14.11697 46.58545 -4.22947 2.34081 -17.91390 13.06544 12.15174 -8.28166 -3.40777 -8.02490 -3.47022 10.94626 1.63108 1.84172 -3.36389 -2.37777 2.84500 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122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1511.5878 17.8661 23.2473 34.2796 47.4513 56.1582 77.5630 78.3790 88.4140 105.3357 134.4647 158.8088 185.8907 217.7872 231.1644 240.0110 244.2684 284.2788 295.8496 347.7161 379.4572 406.5492 415.2621 417.1996 420.3993 426.0749 456.7743 490.7925 509.7383 547.8065 596.5466 624.6374 633.0798 633.7976 649.3150 676.4841 700.1892 716.1034 718.8510 726.6413 731.8292 787.0508 796.7824 828.7208 868.7975 869.5411 882.7037 905.8352 943.6314 958.4222 958.8884 975.0572 1012.2556 1014.8548 1017.6350 1018.5046 1027.3960 1036.4750 1038.4491 1054.1986 1065.1871 1072.7129 1087.9667 1102.1596 1109.2662 1114.1325 1115.6781 1126.8259 1141.0185 1169.8876 1172.7015 1178.7720 1179.8772 1186.9732 1201.8135 1205.2610 1206.5822 1229.4826 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chk=36_TMA_TS.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 16 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 11 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 3 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "36_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1122 A 990 A 990 1496 1122 79 78 1707.5428785323 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 -0.0372958668 0.000000 1.355265 0.000000 2.161879 2.190763 0.000000 1.348463 2.206033 1.339986 0.000000 1.084585 2.240323 3.171799 2.085571 0.000000 3.528666 3.631927 1.457388 2.391505 4.446584 0.000000 4.128352 4.590702 2.463620 2.805550 4.840691 1.405090 0.000000 4.613555 4.417827 2.501044 3.636280 5.593561 1.404377 2.424310 0.000000 5.501381 5.919149 3.744699 4.171229 6.196140 2.424661 1.390722 2.793547 0.000000 3.798975 4.520539 2.666766 2.505796 4.327555 2.163390 1.091150 3.412888 2.155673 0.000000 5.869224 5.784068 3.765856 4.763352 6.794356 2.419610 2.786280 1.389906 2.413343 3.877412 0.000000 4.690985 4.205953 2.730247 3.977231 5.721610 2.163153 3.412724 1.089854 3.883399 4.313825 2.155659 0.000000 6.246938 6.425378 4.256256 4.985137 7.058439 2.800297 2.414260 2.418666 1.394483 3.403619 1.395707 3.406929 0.000000 6.163963 6.732056 4.613776 4.822520 6.736852 3.411933 2.151348 3.885446 1.091904 2.477992 3.405178 4.975299 2.160494 0.000000 6.743078 6.520273 4.645405 5.718850 7.698197 3.406227 3.878055 2.147856 3.404293 4.969169 1.091803 2.475130 2.160601 4.309415 0.000000 7.324599 7.516111 5.348208 6.047809 8.112475 3.892303 3.404013 3.406983 2.160056 4.305424 2.161050 4.307011 1.092022 2.491536 2.491150 0.000000 2.525381 1.470413 3.620917 3.632338 2.998144 5.028586 6.046171 5.656162 7.361851 5.970255 7.044382 5.249449 7.797585 8.190757 7.677599 8.882459 0.000000 3.718841 2.514587 4.373448 4.670196 4.260939 5.637592 6.832339 5.951212 8.053922 6.939950 7.322603 5.306162 8.271234 8.977322 7.780439 9.324135 1.399630 0.000000 3.027170 2.473495 4.612085 4.306633 3.054296 6.060892 6.897427 6.858773 8.265597 6.623756 8.231759 6.555047 8.859639 8.991117 8.937242 9.951107 1.404577 2.414562 0.000000 4.882728 3.782274 5.748248 5.956199 5.235719 7.027979 8.210058 7.318979 9.442724 8.275597 8.680821 6.626193 9.655667 10.358076 9.091828 10.703559 2.420641 1.392573 2.778673 0.000000 3.998605 2.742126 4.135580 4.690800 4.715819 5.218019 6.519319 5.296036 7.635405 6.794265 6.624078 4.524791 7.685040 8.622456 6.972336 8.701357 2.156674 1.088679 3.402932 2.155832 0.000000 4.381015 3.758078 5.932963 5.676758 4.313218 7.372287 8.264860 8.073919 9.623976 8.013395 9.459655 7.662374 10.163770 10.370232 10.098448 11.253248 2.429477 2.790972 1.390786 2.409769 3.879640 0.000000 2.773377 2.675358 4.572669 4.024122 2.558510 6.002130 6.637387 6.981607 8.025403 6.203028 8.309461 6.845344 8.773706 8.644664 9.113070 9.858889 2.164629 3.405762 1.092632 3.871031 4.307270 2.151860 0.000000 5.155701 4.272805 6.414584 6.383793 5.262473 7.794402 8.849543 8.277466 10.156065 8.753108 9.662270 7.696273 10.524580 10.994679 10.170716 11.597859 2.805387 2.419024 2.412651 1.392432 3.404668 1.395409 3.400820 0.000000 5.815402 4.660558 6.468014 6.805886 6.225019 7.649292 8.907140 7.762868 10.073522 9.072353 9.080317 6.957737 10.155238 11.036238 9.373188 11.169735 3.405590 2.149768 3.870570 1.091949 2.474416 3.401525 4.962841 2.157586 0.000000 5.050060 4.624448 6.758274 6.363650 4.795980 8.206754 8.995742 9.000540 10.374031 8.639809 10.376763 8.651811 11.004357 11.054999 11.061474 12.095429 3.416149 3.882976 2.152829 3.402350 4.971631 1.092059 2.473009 2.162295 4.307762 0.000000 6.221529 5.364643 7.504391 7.465994 6.264184 8.877587 9.941180 9.326328 11.245224 9.840181 10.706469 8.706650 11.595895 12.086445 11.180506 12.665110 3.897531 3.408466 3.403203 2.159422 4.305745 2.161075 4.302521 1.092147 2.489582 2.494035 0.000000 2.210459 1.407054 1.329075 2.198240 3.285358 2.542120 3.722599 3.127483 4.937158 3.944019 4.505112 2.884162 5.257394 5.856964 5.199810 6.335743 2.576066 3.152214 3.748935 4.527490 2.904752 4.963465 3.969577 5.282619 5.215348 5.880514 6.359196 0.000000 3.703126 2.633711 2.578753 3.689070 4.751407 3.251211 4.536333 3.282088 5.527795 4.972556 4.559634 2.700093 5.541025 6.520204 5.010759 6.540563 3.211772 3.260473 4.443784 4.506759 2.739928 5.427334 4.868280 5.457498 4.967347 6.403125 6.450761 1.554138 0.000000 4.405640 3.574629 2.771337 4.041542 5.480257 2.892672 4.081687 2.685428 4.858699 4.675854 3.769274 2.248513 4.733619 5.851625 4.182767 5.665729 4.354421 4.474307 5.522402 5.702240 3.906837 6.559343 5.818243 6.640410 6.117571 7.495426 7.624160 2.277650 1.214506 0.000000 4.341470 3.149735 3.408889 4.471515 5.339055 4.037736 5.413275 3.776084 6.326736 5.932502 5.003771 2.905211 6.159822 7.370719 5.252390 7.114019 3.377730 2.920461 4.714801 4.053555 2.077213 5.490604 5.357786 5.222666 4.278469 6.542624 6.139776 2.316236 1.220193 2.059129 0.000000 3.953464 2.804142 3.373657 4.223602 4.883212 4.236329 5.357765 4.484283 6.426816 5.600070 5.723250 4.010073 6.585749 7.334962 6.212045 7.582947 2.958944 3.095452 3.912891 4.121776 2.940662 4.771696 4.332341 4.863990 4.667527 5.665097 5.806327 2.267678 1.350867 2.079122 2.068669 0.000000 5.563029 4.338775 5.592428 6.215951 6.249311 6.579118 7.682220 6.783494 8.774909 7.828106 8.004996 6.178422 8.921245 9.659727 8.385501 9.896621 3.625293 3.301540 4.062772 3.498470 3.514663 4.233042 4.715196 3.977386 3.834566 4.983296 4.595215 4.372335 3.526270 4.270378 3.587869 2.357794 0.000000 6.591203 5.298372 6.259803 7.093875 7.381318 7.038974 8.226200 6.960047 9.176939 8.539623 8.068790 6.223629 9.109739 10.119507 8.267939 10.010727 4.694053 4.065201 5.341556 4.216393 3.938037 5.463874 6.064912 4.950293 4.203952 6.263685 5.451202 5.042390 3.838603 4.380457 3.614575 2.956214 1.437885 0.000000 6.313639 5.018930 5.668430 6.647530 7.206898 6.295261 7.528265 6.062331 8.393056 7.955348 7.115849 5.277717 8.214059 9.371520 7.247347 9.084021 4.664550 4.019547 5.557934 4.458544 3.622587 5.887973 6.266684 5.403078 4.434727 6.788033 6.027662 4.504775 3.122237 3.537298 2.805146 2.554557 2.081104 1.099878 0.000000 7.126132 5.794163 6.937261 7.732906 7.863965 7.770332 9.020547 7.632130 9.986740 9.350059 8.760231 6.805167 9.873441 10.961595 8.898009 10.776989 4.992610 4.106542 5.607394 3.952915 3.976729 5.501532 6.457511 4.729674 3.680402 6.300585 5.061585 5.659253 4.520116 5.179507 4.037489 3.781815 2.091963 1.101323 1.781057 0.000000 7.424491 6.183854 6.997231 7.857299 8.216332 7.676214 8.788168 7.578509 9.671391 9.100113 8.595124 6.899493 9.586670 10.575796 8.765801 10.437301 5.650425 5.133840 6.195910 5.250763 5.032407 6.300052 6.826565 5.858277 5.236030 7.003442 6.284900 5.858708 4.597352 4.924036 4.512202 3.646498 2.135404 1.113064 1.791622 1.789182 0.000000 6.188405 5.065304 6.630521 7.041134 6.676665 7.747779 8.786680 8.080432 9.953787 8.804489 9.340461 7.507171 10.206185 10.792357 9.768766 11.205952 4.057968 3.787896 4.029416 3.506696 4.308524 3.777823 4.670633 3.511456 3.860777 4.291454 3.870168 5.424061 4.825228 5.640781 4.870000 3.628640 1.440559 2.439888 3.362237 2.643634 2.856117 0.000000 6.699687 5.524450 7.215521 7.627640 7.153836 8.359773 9.479659 8.605486 10.649851 9.540972 9.884208 7.933413 10.835856 11.532525 10.247204 11.838415 4.344438 3.768574 4.336030 3.129600 4.275650 3.804127 5.137281 3.158911 3.229052 4.332861 3.281877 5.943606 5.330311 6.234089 5.131767 4.289050 2.094397 2.678564 3.621067 2.406402 3.207156 1.102184 0.000000 5.598493 4.618354 6.354220 6.563201 5.947549 7.582871 8.533794 8.093399 9.776937 8.426053 9.397640 7.616251 10.168883 10.561139 9.931227 11.203247 3.552084 3.590788 3.205757 3.329165 4.333711 2.924555 3.744243 2.997903 3.946435 3.321885 3.440462 5.220508 4.938256 5.827992 5.122079 3.749221 2.087742 3.369826 4.148846 3.626347 3.853762 1.099478 1.773781 0.000000 7.058051 5.991360 7.423419 7.850260 7.535153 8.469746 9.443065 8.801626 10.569265 9.441925 10.005097 8.268026 10.827707 11.370047 10.423729 11.796803 5.076819 4.889210 4.951678 4.598835 5.373284 4.676650 5.459924 4.496955 4.895198 5.022697 4.724638 6.275404 5.593452 6.259856 5.724369 4.320574 2.138895 2.821763 3.841428 3.092713 2.797032 1.112186 1.790353 1.791077 0.000000 4.829715 3.752071 4.681526 5.306749 5.574588 5.604651 6.579739 5.956643 7.669016 6.671055 7.145938 5.533950 7.921203 8.493249 7.640145 8.897431 3.467556 3.621767 3.940927 4.225489 3.807172 4.510611 4.320573 4.643422 4.785140 5.227038 5.434346 3.629388 2.899002 3.459704 3.430781 1.551054 1.396399 2.397056 2.582196 3.322194 2.833983 2.439225 3.343609 2.626682 2.912319 0.000000 4.334262 3.445626 4.578007 4.937339 4.932071 5.644190 6.480146 6.239605 7.665565 6.392222 7.465764 5.953210 8.104480 8.408842 8.085962 9.114826 3.148601 3.673947 3.296792 4.260216 4.108511 3.949993 3.474315 4.393339 5.015385 4.535959 5.217173 3.641478 3.372542 3.997622 4.051986 2.101264 2.097577 3.365895 3.640237 4.178473 3.789585 2.610242 3.591392 2.332303 3.078480 1.095484 0.000000 5.515179 4.529012 5.028376 5.774725 6.315083 5.714184 6.603213 5.976305 7.562587 6.753247 7.027401 5.620346 7.753562 8.353928 7.478673 8.661243 4.471870 4.636685 4.974773 5.281964 4.678770 5.588956 5.245295 5.734004 5.765351 6.258476 6.492411 4.141176 3.221760 3.394896 3.865382 2.023135 2.144554 2.640302 2.693422 3.713004 2.691160 3.177050 4.112044 3.507455 3.331637 1.102550 1.845843 0.000000 C18H22BN2O(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 0 271.0163999999999 AuxInfo=1/0/N:24,13,20,22,9,11,18,19,7,8,1,17,6,2,3,29,28,4;42,34,38,33/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;1.3/rA:44nC3C3C3OHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNB4HHHNCHHHCHHHC3HH/rB:s1;;s1s3;s1;s3;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s2;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s2s3;s28;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;/rC:-.544,-2.3204,-.4004;.1783,-1.268,.0552;-1.93,-.6906,-.0897;-1.8399,-1.9619,-.5033;-.2834,-3.3417,-.6561;-3.2618,-.1049,-.0045;-4.2784,-.6136,-.8304;-3.5729,.8946,.9317;-5.574,-.1175,-.7343;-4.045,-1.3984,-1.5516;-4.8728,1.3778,1.0255;-2.7925,1.2873,1.5832;-5.8754,.8814,.191;-6.3537,-.5131,-1.3884;-5.1049,2.152,1.7595;-6.8926,1.2718,.2644;1.6272,-1.2403,.3046;2.1907,-.5229,1.3661;2.4664,-2.0205,-.5078;3.5569,-.6074,1.6218;1.5546,.1,1.9926;3.8291,-2.1081,-.2439;2.0463,-2.5552,-1.3631;4.3786,-1.403,.8275;3.9816,-.0413,2.4534;4.4668,-2.7213,-.8842;5.4494,-1.4651,1.0333;-.7326,-.2098,.2289;-.354,1.2848,.4238;-1.2764,1.9971,.082;.1035,1.5131,1.5318;.6536,1.4468,-.4613;2.9373,2.0136,-.6111;2.9155,3.2684,.0907;1.9319,3.4071,.5629;3.6786,3.2743,.8848;3.1075,4.1418,-.572;4.2322,1.5605,-1.0505;4.9339,1.5318,-.2009;4.1549,.5377,-1.4465;4.6775,2.2051,-1.8399;1.8298,1.7595,-1.4228;1.9188,.8521,-2.03;1.3728,2.6135,-1.9495; 0.5499256 0.1490404 0.1291737 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1107 1101 1105 1107 1107 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -908.207023654201 -908.432188436458 -0.225164782257 -908.664743320111 -0.232554883652 -908.665037944426 -0.000294624316 -908.665098619488 -0.000060675061 -908.665115102794 -0.000016483306 -908.665119912921 -0.000004810127 -908.665123491183 -0.000003578262 -908.665127412681 -0.000003921498 -908.665129781060 -0.000002368380 -908.665130348864 -0.000000567804 -908.665130478103 -0.000000129239 -908.665130546636 -0.000000068532 -908.665130564670 -0.000000018034 -908.665130572584 -0.000000007914 -908.665130574482 -0.000000001898 -908.665130574871 -0.000000000389 -908.665130574971 -0.000000000100 -908.665130574987 -0.000000000015 -908.665130574973 0.000000000013 -908.665130575 20 0.7683 9.035713044159e+02 -5.525158985002e+03 2.005416967345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570322130 LenY= 1569062124 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. 0.7683 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 O H C C C C H C H C H H H C C C C H C H C H H H N B H H H N C H H H C H H H C H H 13 13 13 17 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 11 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 -0.00306 0.00652 0.01641 0.00220 0.00048 -0.00829 0.00456 0.00419 -0.00322 -0.00065 -0.00321 -0.00065 0.00320 0.00031 0.00035 -0.00063 -0.00133 0.00132 0.00037 -0.00041 0.00004 -0.00043 -0.00011 0.00046 0.00006 -0.00001 -0.00014 -0.02037 0.08762 -0.00250 -0.00650 -0.02272 0.03183 -0.00222 0.00045 0.00043 0.00251 0.03401 -0.00031 0.00107 0.00113 0.21013 -0.00772 -0.00392 -3.44020 7.32707 18.44645 -1.33658 2.14062 -9.31417 5.12309 4.70547 -3.62083 -2.89959 -3.60967 -2.91608 3.59389 1.36738 1.56247 -2.83101 -1.48985 1.48046 0.42046 -0.46574 0.18067 -0.48128 -0.48862 0.51593 0.28082 -0.02463 -0.62062 -6.58032 125.67978 -11.17362 -29.06175 -101.57301 10.28481 -2.49754 2.00373 1.92067 11.23525 38.23000 -1.38033 4.76054 5.05675 236.22688 -34.51255 -17.53852 -1.22755 2.61448 6.58215 -0.47692 0.76383 -3.32353 1.82805 1.67903 -1.29200 -1.03465 -1.28802 -1.04053 1.28239 0.48791 0.55753 -1.01017 -0.53161 0.52826 0.15003 -0.16619 0.06447 -0.17173 -0.17435 0.18410 0.10020 -0.00879 -0.22145 -2.34802 44.84567 -3.98702 -10.36995 -36.24377 3.66988 -0.89119 0.71498 0.68534 4.00902 13.64141 -0.49253 1.69868 1.80437 84.29163 -12.31494 -6.25818 -1.14753 2.44405 6.15307 -0.44583 0.71403 -3.10687 1.70888 1.56958 -1.20778 -0.96720 -1.20406 -0.97270 1.19879 0.45611 0.52119 -0.94432 -0.49696 0.49383 0.14025 -0.15535 0.06027 -0.16054 -0.16299 0.17209 0.09367 -0.00821 -0.20702 -2.19496 41.92226 -3.72712 -9.69396 -33.88111 3.43064 -0.83309 0.66837 0.64067 3.74768 12.75215 -0.46043 1.58794 1.68675 78.79681 -11.51215 -5.85022 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-908.6651306 S2=0.76834 S2-1=0. S2A=0.750198 RMSD=3.266e-09 Dipole=-0.1698179,-1.1734597,-0.2464487 Quadrupole=9.7910593,-4.3262465,-5.4648128,-1.7568825,1.7363147,5.9756309 PG=C01 [X(C18H22B1N2O1)] 0 -0.5486921857 -2.3180792689 -0.3852669949 0 0.1754577028 -1.2643897101 0.0642764096 0 -1.9310865357 -0.682595431 -0.0887864422 0 -1.8434325327 -1.957060984 -0.4932806648 0 -0.2902190976 -3.3418199497 -0.6332019006 0 -3.261532113 -0.0928888362 -0.0104236712 0 -4.2777994608 -0.6048667343 -0.8346556474 0 -3.5719313868 0.9139693724 0.9181042265 0 -5.5723367671 -0.1046953944 -0.7446056353 0 -4.0450366973 -1.395349589 -1.5498948457 0 -4.8706887984 1.4011623661 1.0059108816 0 -2.7917278282 1.3092489374 1.5683496155 0 -5.8729310912 0.9014022002 0.1729960458 0 -6.3517248684 -0.5029394896 -1.3974540825 0 -5.1022936357 2.1810949089 1.7339893528 0 -6.8892609409 1.2949546322 0.2415648764 0 1.6238779301 -1.2386095657 0.3163265076 0 2.1871425963 -0.5151292052 1.3738107267 0 2.4626357517 -2.0266473589 -0.4888557957 0 3.5526986246 -0.601387079 1.6327996785 0 1.5514202021 0.1138267386 1.9946912031 0 3.8245995663 -2.1159355913 -0.2217077456 0 2.0428866562 -2.5663204394 -1.341151727 0 4.3738449687 -1.4046184188 0.8457771334 0 3.9771716957 -0.030492941 2.4612048777 0 4.4620141741 -2.7352547894 -0.8563248984 0 5.4440424327 -1.4680667787 1.0541902176 0 -0.7330684693 -0.2026316059 0.2287492377 0 -0.3509676901 1.2923897082 0.4138329748 0 -1.2709118698 2.0045532841 0.0651917389 0 0.1048987504 1.5273414282 1.5210165113 0 0.6586797319 1.4455456576 -0.4704726741 0 2.9441822573 2.0053622335 -0.6197234815 0 2.9242249817 3.2651736332 0.073089159 0 1.9400493376 3.4097188077 0.5423831578 0 3.6857550866 3.2746786892 0.8686357732 0 3.119733647 4.1333988967 -0.5953966964 0 4.2387904331 1.5458567371 -1.0533752629 0 4.938664899 1.5213519386 -0.2022669794 0 4.1596105029 0.5205228939 -1.4423126631 0 4.6872137572 2.1837279816 -1.8464666817 0 1.8376258754 1.7484225023 -1.4317850404 0 1.925432134 0.8365020344 -2.0324314491 0 1.3838032735 2.5998185783 -1.9654393257