Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 99 99 497 (5D, 7F) def2SVP 141 141 C1[X(C21H21BN2O4)] C1[X(C21H21BN2O4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 355.0466999999998 0 1 AuxInfo=1/0/N:38,45,15,26,11,13,22,24,9,10,20,21,4,3,8,19,30,31,35,42,1,34,5,2,37,44,36,43/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,25.1,26.1/rA:49nC3NC3C3NHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHHH/rB:s1;s2;s3;s1s4;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s2;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;;s30;s30;s31;s1s30s31;s30;s35;s35;s36;s38;s38;s38;s31;s42;s42;s43;s45;s45;s45;s34;/rC:-.0825,-1.0725,-.4465;-1.263,-1.7164,-.3784;-1.1068,-3.0502,-.0511;.2285,-3.2492,.0847;.8243,-2.0274,-.1662;-1.9412,-3.7364,.0507;.7922,-4.1437,.3286;2.2645,-1.7337,-.1469;3.1789,-2.7449,.1472;2.7168,-.4427,-.4227;4.5458,-2.4662,.1646;2.8227,-3.7624,.3641;4.0834,-.1641,-.4047;1.9957,.3545,-.6545;4.998,-1.1759,-.1115;5.2666,-3.2637,.3961;4.4402,.8533,-.622;6.0753,-.9561,-.0976;-2.5315,-1.0192,-.6346;-3.738,-1.7144,-.5561;-2.5285,.3386,-.9568;-4.9419,-1.0524,-.7985;-3.7407,-2.7843,-.3019;-3.7321,1.0003,-1.1995;-1.5771,.8866,-1.0186;-4.939,.3049,-1.12;-5.893,-1.6006,-.7362;-3.73,2.0703,-1.4535;-5.8877,.8268,-1.3113;-.5288,1.4455,.13;.9485,1.2254,.2804;-.8873,2.3782,-.3396;1.327,.7277,1.1904;.1679,.4223,-.7192;-1.4739,.9709,1.2494;-.9389,.5564,2.509;-2.8866,.9447,1.0291;-1.4652,1.3865,3.5477;-2.4216,1.0148,3.8511;-.7976,1.3781,4.3838;-1.5703,2.3878,3.1852;1.9215,2.3068,-.2248;1.7156,2.9129,-1.5035;3.031,2.7049,.5848;1.5354,4.3221,-1.3404;2.4912,4.8001,-1.287;.9885,4.7106,-2.174;.9917,4.5101,-.4382;.3312,.752,-1.8403; /usr/local/CompChem/Gaussian/g16/g16 Output=e8_H.log chk=e8_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 14 12 12 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 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 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 30 31 31 31 34 35 35 36 38 38 38 42 42 43 45 45 45 2 5 34 3 19 4 6 5 7 8 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 34 35 33 34 42 49 36 37 38 39 40 41 43 44 45 46 47 48 1.3464 1.3464 1.54 1.3822 1.47 1.3569 1.0851 1.3822 1.0851 1.47 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.5011 1.1041 1.5011 1.54 1.1041 1.5011 1.54 1.18 1.43 1.43 1.43 1.07 1.07 1.07 1.43 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 2 2 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 31 31 32 32 34 30 30 33 33 34 1 1 1 30 31 30 30 36 35 36 36 36 39 39 40 31 31 43 42 43 43 43 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 31 31 31 31 31 34 34 34 34 34 35 35 35 36 38 38 38 38 38 38 42 42 42 43 45 45 45 45 45 45 5 34 34 3 19 19 4 6 6 5 7 7 4 8 8 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 32 35 34 35 35 33 42 34 42 42 30 31 49 49 49 36 37 37 38 39 40 41 40 41 41 43 44 44 45 46 47 48 47 48 48 103.9341 128.0089 128.0056 111.9861 121.3936 126.6203 106.0458 123.0607 130.8923 106.0451 130.8927 123.061 111.9867 121.3907 126.6225 120.0128 119.993 119.9941 120.0086 120.0105 119.9808 119.994 119.9812 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.9839 120.0 120.008 119.992 120.0128 119.993 119.9942 120.0087 120.0106 119.9807 119.994 119.9812 120.0248 119.9984 119.9972 120.0043 120.0047 120.0114 119.984 120.0 120.008 119.9919 119.0756 119.0757 119.0761 111.7303 119.076 119.0793 119.0794 119.0666 111.7363 119.0667 119.0775 119.081 117.5134 114.2798 114.2809 120.0 120.0 120.0 109.5 109.4712 109.4712 109.4712 109.4713 109.4713 109.4711 120.0 120.0 120.0 109.5 109.4713 109.4712 109.4713 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 34 34 2 2 34 34 2 2 2 5 5 5 1 1 19 19 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 2 2 21 21 2 2 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 32 32 35 35 32 32 35 35 31 31 32 32 34 34 33 33 42 42 30 30 33 33 34 34 30 37 35 35 35 31 44 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 35 35 36 36 36 42 42 43 43 43 2 2 2 2 5 5 5 5 34 34 34 34 34 34 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 34 34 34 34 35 35 35 35 35 35 34 34 34 34 42 42 42 42 42 42 36 36 38 38 38 43 43 45 45 45 3 19 3 19 4 8 4 8 30 31 49 30 31 49 4 6 4 6 20 21 20 21 5 7 5 7 1 8 1 8 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 33 42 33 42 1 49 1 49 36 37 36 37 36 37 1 49 1 49 43 44 43 44 43 44 38 38 39 40 41 45 45 46 47 48 0.4602 -179.5317 -177.0764 2.9317 -0.4601 179.5318 177.0766 -2.9314 53.574 123.3703 -91.5236 -123.3912 -53.5949 91.5112 -0.2951 -179.9278 179.6963 0.0636 -180.0 0.0187 0.0094 -179.9719 0.0001 -179.5928 179.5929 0.0 0.2949 -179.6965 179.9277 -0.0638 -180.0 0.0188 -0.0093 -179.9905 179.9619 0.041 -0.0569 -179.9778 -179.9846 -0.0152 0.0342 -179.9964 0.0324 -179.9729 179.9533 -0.052 0.013 -179.9996 -179.9564 0.0311 0.0148 179.9892 -179.9799 -0.0055 -0.0375 179.9881 179.975 0.0006 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9533 -0.052 0.0131 -179.9995 -179.9563 0.031 0.0149 179.9892 -179.9799 -0.0055 -0.0376 179.9881 179.975 0.0007 142.562 -0.012 0.012 -142.562 -142.5446 3.6268 0.0066 146.1781 11.3972 -168.6029 -133.7064 46.2935 81.1887 -98.8114 0.0086 -146.1706 142.541 -3.6382 -44.8644 135.1356 170.0104 -9.9896 24.928 -155.0721 119.9889 -60.011 83.8501 -156.1498 -36.15 119.9889 -60.0111 83.8501 -156.1499 -36.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 497 A 847 525 2662.5361181875 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00308 0.00373 0.00549 0.00681 0.00948 0.01197 0.01424 0.01622 0.01700 0.01828 0.01886 0.01926 0.02083 0.02134 0.02151 0.02153 0.02155 0.02155 0.02155 0.02156 0.02157 0.02158 0.02158 0.02159 0.02171 0.02178 0.02201 0.02218 0.02236 0.02274 0.02379 0.02407 0.02472 0.02983 0.03266 0.03746 0.04107 0.04690 0.05775 0.05924 0.08552 0.08867 0.10079 0.10107 0.10412 0.10471 0.10557 0.12712 0.14845 0.15778 0.15923 0.15960 0.15980 0.15985 0.15993 0.15996 0.15998 0.16000 0.16002 0.16009 0.16016 0.16027 0.16055 0.16098 0.16120 0.16207 0.16607 0.17414 0.19443 0.21861 0.21974 0.21988 0.21996 0.22881 0.23297 0.23479 0.23908 0.24167 0.24392 0.24505 0.25128 0.25343 0.25651 0.25899 0.26138 0.26928 0.27345 0.28068 0.28445 0.29241 0.29457 0.31308 0.33059 0.33268 0.33338 0.33659 0.33703 0.33715 0.33720 0.33724 0.33725 0.33730 0.33774 0.33810 0.34253 0.35347 0.35386 0.35722 0.36946 0.37143 0.37221 0.37230 0.37239 0.37376 0.40048 0.40803 0.40978 0.41202 0.41566 0.42152 0.42177 0.42483 0.42984 0.43691 0.45906 0.46286 0.46343 0.46423 0.46449 0.46478 0.46539 0.46630 0.47838 0.48441 0.50906 0.56966 0.58249 0.73979 0.92333 1.00595 -4.04741560e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 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2.07814 2.09313 2.02534 1.98590 2.06752 2.10106 1.97135 2.19983 2.11143 2.02334 1.94111 1.85886 1.93964 1.92602 1.88419 1.91438 1.97835 2.18138 2.12265 2.02768 1.94109 1.85773 1.94220 1.91837 1.88504 1.91970 0.01062 3.03894 3.13096 -0.12390 -0.01081 -3.08787 -3.13202 0.07409 1.07961 2.21638 -1.51597 -2.08720 -0.95043 1.60041 -0.00655 -3.11240 -3.03668 0.14066 -2.32449 0.79258 0.68902 -2.47709 -0.00026 -3.10449 3.10123 -0.00300 0.00700 3.08478 3.11552 -0.08989 2.14215 -0.97214 -0.92644 2.24245 -3.11556 -0.00584 -0.00157 3.10814 3.09841 -0.00829 -0.01521 -3.12191 0.01562 3.13079 -3.09382 0.02135 0.01803 -3.10636 3.12432 -0.00007 -0.01282 3.11243 -3.12782 -0.00257 -0.00421 -3.12947 3.12008 -0.00518 3.11151 0.00560 -0.00545 -3.11136 -3.09899 0.01685 0.01759 3.13343 -0.01007 -3.12835 3.09578 -0.02250 -0.01437 3.12087 -3.13001 0.00523 0.01324 -3.11947 3.13135 -0.00135 -0.00090 3.13181 -3.13609 -0.00338 2.51364 0.02284 0.07246 -2.41834 -2.61283 -0.04228 -0.10345 2.46710 -0.51022 2.66786 -2.97985 0.19823 0.76890 -2.33620 -0.06122 -2.57075 2.39595 -0.11357 -0.29047 2.89392 -2.80681 0.37758 0.98231 -2.11649 3.11093 -0.06507 0.95792 3.05711 -1.14181 -3.07520 0.02522 1.05627 -3.13770 -1.04625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001053 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.996529e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 30 31 31 31 34 35 35 36 38 38 38 42 42 43 45 45 45 2 5 34 3 19 4 6 5 7 8 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 34 35 33 34 42 49 36 37 38 39 40 41 43 44 45 46 47 48 1.3531 1.351 1.5934 1.3841 1.4294 1.3538 1.0852 1.3827 1.0854 1.4318 1.3929 1.3921 1.3931 1.0919 1.3905 1.0902 1.3929 1.0916 1.3936 1.0908 1.0914 1.3948 1.3931 1.3919 1.0916 1.3916 1.0894 1.3931 1.0916 1.3933 1.0913 1.0914 1.5265 1.0904 1.6053 1.4684 1.092 1.6005 1.4692 1.2155 1.3625 1.2073 1.4101 1.1001 1.0975 1.1007 1.3496 1.2107 1.4101 1.1008 1.0967 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 2 2 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 31 31 32 32 34 30 30 33 33 34 1 1 1 30 31 30 30 36 35 36 36 36 39 39 40 31 31 43 42 43 43 43 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 31 31 31 31 31 34 34 34 34 34 35 35 35 36 38 38 38 38 38 38 42 42 42 43 45 45 45 45 45 45 5 34 34 3 19 19 4 6 6 5 7 7 4 8 8 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 32 35 34 35 35 33 42 34 42 42 30 31 49 49 49 36 37 37 38 39 40 41 40 41 41 43 44 44 45 46 47 48 47 48 48 105.4425 128.8491 125.6964 110.4017 125.2938 123.965 106.8336 122.1332 130.9939 106.687 131.3126 121.9665 110.6313 125.089 124.1695 118.7408 120.0834 121.1569 119.243 119.9425 120.7888 119.1083 119.8531 121.0078 120.0754 119.64 120.2672 120.334 119.513 120.1456 120.0701 119.9874 119.9358 118.8255 120.3583 120.801 119.5203 120.1351 120.3128 119.1559 120.0232 120.8042 120.1122 119.5969 120.2773 120.5258 119.2997 120.1735 119.8747 120.0489 120.0745 116.2914 120.0193 116.3345 111.8362 122.4589 116.3264 121.7258 117.7323 111.9194 119.069 119.9261 116.0439 113.7831 118.46 120.3846 112.9496 126.0414 120.9758 115.9281 111.218 106.505 111.1333 110.3523 107.9552 109.6858 113.3508 124.984 121.6189 116.1769 111.2166 106.44 111.2798 109.916 108.0042 109.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5 5 34 34 2 2 34 34 2 2 2 5 5 5 1 1 19 19 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 2 2 21 21 2 2 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 32 32 35 35 32 32 35 35 31 31 32 32 34 34 33 33 42 42 30 30 33 33 34 34 30 37 35 35 35 31 44 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 35 35 36 36 36 42 42 43 43 2 2 2 2 5 5 5 5 34 34 34 34 34 34 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 34 34 34 34 35 35 35 35 35 35 34 34 34 34 42 42 42 42 42 42 36 36 38 38 38 43 43 45 45 3 19 3 19 4 8 4 8 30 31 49 30 31 49 4 6 4 6 20 21 20 21 5 7 5 7 1 8 1 8 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 33 42 33 42 1 49 1 49 36 37 36 37 36 37 1 49 1 49 43 44 43 44 43 44 38 38 39 40 41 45 45 46 47 0.6083 174.1168 179.3872 -7.1043 -0.6188 -176.9263 -179.4478 4.2447 61.8621 126.9925 -86.8498 -119.5873 -54.4568 91.7008 -0.3756 -178.3271 -173.9877 8.0608 -133.1836 45.4106 39.4761 -141.9297 -0.0141 -177.8734 177.6875 -0.1718 0.4007 176.7489 178.5054 -5.1464 122.7422 -55.6938 -53.0803 128.4837 -178.5084 -0.3343 -0.0899 178.0843 177.5261 -0.4758 -0.8714 -178.8733 0.895 179.3812 -177.2632 1.223 1.033 -177.9815 179.0111 -0.0034 -0.735 178.3285 -179.2117 -0.1481 -0.2408 -179.3048 178.7675 -0.2965 178.2761 0.32 -0.3116 -178.2677 -177.5592 0.9651 1.0069 179.5313 -0.5768 -179.2409 177.3755 -1.2885 -0.8229 178.8134 -179.3354 0.3009 0.758 -178.7327 179.4128 -0.0779 -0.0515 179.4391 -179.6846 -0.194 144.0217 1.3121 4.15 -138.5596 -149.7026 -2.4247 -5.9273 141.3505 -29.2358 152.8559 -170.7374 11.3543 44.0519 -133.8563 -3.5034 -147.2927 137.2813 -6.5079 -16.6272 165.8236 -160.8008 21.65 56.2999 -121.2492 178.2395 -3.7332 54.8967 175.1718 -65.4083 -176.1967 1.4453 60.4856 -179.8092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448312494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0466999999998 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AuxInfo=1/0/N:38,45,15,26,11,13,22,24,9,10,20,21,4,3,8,19,30,31,35,42,1,34,5,2,37,44,36,43/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,25.1,26.1/rA:49nC3NC3C3NHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHHH/rB:s1;s2;s3;s1s4;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s2;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;;s30;s30;s31;s1s30s31;s30;s35;s35;s36;s38;s38;s38;s31;s42;s42;s43;s45;s45;s45;s34;/rC:-.2043,-.8616,-.6789;-1.4321,-1.4203,-.7854;-1.3442,-2.7987,-.6975;-.0333,-3.0989,-.5417;.6514,-1.8976,-.538;-2.2155,-3.4395,-.7862;.4791,-4.0525,-.4636;2.0625,-1.7768,-.3281;2.6243,-2.3661,.8022;2.8423,-1.0536,-1.2263;3.9912,-2.2285,1.0332;1.989,-2.9025,1.51;4.2019,-.9056,-.9751;2.3773,-.5857,-2.0943;4.7778,-1.4929,.1499;4.4365,-2.6791,1.9222;4.8129,-.3125,-1.6569;5.8434,-1.3631,.3468;-2.666,-.7001,-.8319;-3.7231,-1.1244,-.027;-2.7955,.4228,-1.6463;-4.9191,-.4124,-.0339;-3.6004,-1.9889,.6281;-3.9909,1.1351,-1.6338;-1.9591,.7474,-2.2642;-5.0522,.7224,-.8308;-5.7429,-.736,.6049;-4.0881,2.0262,-2.2561;-5.9833,1.2918,-.8198;-.367,1.6961,.3699;1.0777,1.2184,.4916;-.509,2.7283,.0486;1.2915,.5252,1.3078;.2013,.6784,-.7338;-1.3604,1.2952,1.3743;-1.0871,.0854,1.9385;-2.352,1.9129,1.6787;-1.9813,-.3436,2.9407;-3.0184,-.3478,2.5738;-1.6716,-1.3584,3.2213;-1.9357,.3148,3.8216;2.2122,2.1113,.2191;1.867,3.2204,-.468;3.3619,1.8857,.524;2.9237,4.0792,-.8346;3.6485,3.5643,-1.4837;2.4687,4.9182,-1.3746;3.4627,4.4494,.0504;.396,1.0942,-1.8593; 0.2833500 0.1478311 0.1194229 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= 522 522 522 522 522 MxSgAt= 49 MxSgA2= 49. 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= 521 521 521 521 521 MxSgAt= 49 MxSgA2= 49. 1 -3.38063099e-01 -1.34292473e+00 3.94084463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6 7 6 6 7 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 1 1 5 6 8 8 6 1 1 1 6 8 8 6 1 1 1 1 -0.007189266 -0.041493391 0.012067951 -0.035725681 0.023794204 -0.007105695 0.002693051 0.006943141 -0.001832618 0.000404563 0.006242997 -0.002331176 0.043876902 0.008965704 -0.000492496 0.001400362 0.000924770 -0.000014952 -0.001307820 0.001084318 -0.000260495 -0.009868127 -0.006387459 0.001433262 -0.003199989 -0.008719327 0.002813501 0.021165427 -0.008989745 -0.017890135 0.000612187 -0.002475730 0.000548536 0.004576260 0.004793572 -0.000723767 0.005428311 -0.005673038 0.000717420 0.032294766 -0.033077805 -0.010590336 0.005394604 0.002437437 0.000827416 -0.004451240 0.003177250 -0.001092046 -0.004307669 -0.004891714 0.001776875 -0.004828236 -0.001431288 0.000022560 0.004488178 -0.012909335 -0.014653952 -0.003666874 -0.007579639 0.002220213 -0.020787434 -0.014756483 -0.047326713 0.000380635 -0.008489740 0.003004948 -0.002900751 0.005673820 -0.001417759 -0.017877217 -0.012513038 -0.024421811 -0.036590672 -0.016703871 -0.019530190 0.002677536 0.012164592 -0.004442982 0.005342936 0.001693047 -0.000155600 0.001655824 -0.005202525 0.002605393 0.003922288 -0.002592981 0.001228830 -0.028508370 0.039077838 0.082562461 0.034005289 0.067462989 0.031352082 0.002364291 -0.005664764 0.004304719 -0.005704757 0.012331910 -0.002291462 0.001609826 -0.024984066 -0.044130738 -0.126097749 0.005856138 0.014255121 -0.018018741 0.025197899 -0.064534488 0.197628154 0.020754352 0.084702131 -0.000210459 -0.015807466 -0.012374796 -0.019648908 -0.005396500 0.006248890 0.015818524 -0.003626208 0.012177406 -0.002230962 0.020377724 -0.003762779 0.113089551 0.058088808 0.080202518 -0.005635225 -0.028559312 0.067350474 -0.149473635 -0.050305081 -0.114133564 0.011467392 -0.017083804 -0.002889395 0.018006005 0.011018939 0.002541731 -0.010227995 0.001913634 -0.017582593 -0.010900996 0.006997481 0.016709969 -0.000944091 -0.001658254 -0.015691869 0.197628154 0.034257167 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1246.85911868867 -1246.85911901893 -0.000000330259 -1246.85911903907 -0.000000020142 -1246.85911903980 -0.000000000730 -1246.85911904037 -0.000000000572 -1246.85911904038 -0.000000000011 -1246.85911904 6 1.234174179638e+03 -8.230183946638e+03 3.083927287908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299760 LenY= 1572023610 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT45027.100S Tue Jul 1 02:35:15 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N C C N H H C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H H 0.336679 -0.227576 0.074800 0.066622 -0.232614 0.075672 0.073126 0.207829 -0.083583 -0.077038 -0.019128 0.002857 0.001119 0.039479 -0.009913 0.028585 0.043162 0.029182 0.203107 -0.068586 -0.045435 -0.031485 -0.010787 0.031078 0.004332 -0.010366 0.016228 0.006175 0.013779 -0.094490 0.014815 0.082238 0.077345 -0.283422 0.322654 -0.383396 -0.346711 0.186256 0.048321 0.048568 0.034601 0.267101 -0.374874 -0.377581 0.180089 0.051249 0.045947 0.033459 0.030533 -0.00000 -19.27623 -19.26583 -19.20584 -19.19909 -14.54604 -14.54449 -10.39215 -10.38832 -10.38600 -10.36931 -10.36866 -10.36574 -10.36098 -10.33895 -10.32882 -10.32533 -10.32102 -10.31917 -10.31822 -10.31570 -10.31570 -10.31528 -10.31520 -10.31187 -10.31125 -10.26057 -10.26021 -6.80265 -1.17893 -1.17149 -1.16507 -1.07335 -1.06902 -1.06544 -0.97599 -0.95791 -0.90600 -0.88170 -0.87173 -0.85770 -0.85334 -0.84452 -0.81151 -0.78210 -0.77346 -0.75933 -0.71870 -0.71326 -0.71007 -0.69701 -0.69080 -0.66766 -0.63668 -0.63439 -0.62430 -0.60176 -0.59918 -0.59833 -0.58528 -0.57195 -0.56840 -0.56746 -0.56145 -0.55513 -0.54831 -0.54303 -0.53809 -0.53319 -0.53160 -0.52525 -0.52268 -0.51932 -0.50978 -0.49116 -0.48648 -0.48107 -0.47385 -0.46175 -0.45952 -0.45542 -0.45374 -0.45058 -0.44360 -0.42902 -0.42414 -0.42141 -0.41079 -0.39782 -0.37252 -0.36248 -0.35706 -0.34974 -0.34502 -0.34344 -0.34113 -0.33283 -0.32917 -0.31148 -0.28167 0.02126 0.04168 0.04500 0.04946 0.07570 0.07887 0.10983 0.12882 0.13404 0.14054 0.14265 0.15738 0.16349 0.17361 0.17938 0.18764 0.18889 0.19171 0.20170 0.20721 0.20960 0.21238 0.21833 0.22102 0.22469 0.22691 0.22903 0.23318 0.23495 0.23656 0.24129 0.24736 0.25846 0.27536 0.27975 0.29474 0.29720 0.30842 0.31094 0.31278 0.33087 0.34027 0.34657 0.35246 0.36265 0.36584 0.37027 0.37629 0.38050 0.39119 0.39546 0.40290 0.40634 0.42193 0.42773 0.43149 0.43916 0.44627 0.45695 0.46336 0.47067 0.48128 0.48462 0.48935 0.49187 0.49638 0.50136 0.51259 0.51666 0.52004 0.52817 0.53831 0.54272 0.54744 0.55683 0.55950 0.56115 0.56379 0.56865 0.56900 0.57311 0.57572 0.57982 0.58543 0.59298 0.59959 0.61084 0.61477 0.61951 0.62622 0.63560 0.64032 0.64892 0.65243 0.66539 0.67763 0.68135 0.69141 0.69596 0.69926 0.70292 0.71041 0.71379 0.72160 0.72400 0.72960 0.73155 0.73234 0.73396 0.74167 0.74440 0.74673 0.75068 0.76047 0.76216 0.76487 0.76574 0.77217 0.77569 0.78087 0.78586 0.78992 0.79602 0.79886 0.80506 0.81019 0.81442 0.81621 0.81812 0.82660 0.82886 0.83264 0.83809 0.84365 0.84865 0.85256 0.85800 0.86186 0.87655 0.88094 0.88443 0.89177 0.90471 0.91028 0.92192 0.92516 0.93181 0.94393 0.95678 0.97537 0.98154 0.98287 0.99509 0.99966 1.00687 1.02081 1.02217 1.03514 1.06993 1.08486 1.09081 1.11525 1.12728 1.13242 1.14104 1.15199 1.15831 1.16371 1.17787 1.18430 1.19654 1.21623 1.23798 1.24861 1.26378 1.26670 1.27161 1.27459 1.28416 1.29087 1.29633 1.30468 1.31125 1.31621 1.32183 1.32998 1.34069 1.34316 1.35053 1.35660 1.36040 1.36742 1.37504 1.38480 1.39500 1.40163 1.40950 1.42506 1.43783 1.44076 1.45972 1.46682 1.51216 1.52132 1.52789 1.54911 1.56480 1.56569 1.58475 1.59864 1.61438 1.61885 1.62024 1.62659 1.64198 1.66526 1.67574 1.68415 1.69022 1.69879 1.72176 1.73373 1.74261 1.74731 1.74887 1.75846 1.76735 1.77207 1.78062 1.78840 1.79503 1.80893 1.82366 1.82888 1.83172 1.83553 1.83708 1.83958 1.84844 1.85079 1.85730 1.86165 1.86702 1.86918 1.87257 1.87843 1.88198 1.88339 1.88975 1.89483 1.89603 1.91009 1.91743 1.92682 1.93154 1.93903 1.94837 1.95282 1.96184 1.96603 1.97467 1.99722 1.99964 2.00343 2.00776 2.01263 2.01622 2.01985 2.02674 2.03176 2.04161 2.05488 2.05890 2.06477 2.07076 2.07253 2.07528 2.08534 2.09098 2.09402 2.11511 2.12167 2.13794 2.14599 2.16167 2.16429 2.17761 2.19391 2.19555 2.22101 2.22805 2.23348 2.23821 2.24856 2.25526 2.25795 2.26381 2.27527 2.28612 2.30292 2.31595 2.32589 2.35205 2.35960 2.36220 2.36960 2.37517 2.37979 2.38602 2.38915 2.39917 2.41002 2.41685 2.41750 2.42491 2.42968 2.43768 2.44097 2.44596 2.45817 2.47750 2.49696 2.51273 2.52752 2.54177 2.57691 2.59129 2.59978 2.62127 2.65711 2.65959 2.67146 2.67725 2.68480 2.70389 2.70754 2.71262 2.72156 2.72589 2.73299 2.74658 2.76325 2.77010 2.77251 2.77436 2.78235 2.79883 2.80670 2.80873 2.81216 2.81501 2.82277 2.83006 2.83484 2.86025 2.90691 2.91799 2.92606 2.92844 2.95185 2.95663 2.95986 2.96666 2.96805 2.97159 2.98719 2.99317 3.02531 3.03670 3.04435 3.07744 3.09872 3.10217 3.11863 3.12049 3.15053 3.15766 3.18647 3.20096 3.21101 3.22735 3.27464 3.29943 3.33708 3.34588 3.35953 3.36592 3.43258 3.47506 3.56815 3.57298 3.58292 3.73642 3.75183 3.75559 3.76453 3.79399 3.80036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N C C N H H C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H H 0.340249 -0.220180 0.061218 0.067308 -0.226491 0.069447 0.069055 0.093299 -0.020616 0.037443 -0.024128 0.016782 -0.001919 0.038286 0.016341 0.028444 0.031292 0.030262 0.126288 -0.046886 0.029721 -0.016130 0.016422 -0.018821 0.045754 0.015299 0.028400 0.033980 0.031022 -0.039529 -0.108402 0.046588 0.039839 -0.341507 0.259883 -0.365939 -0.260153 0.140313 0.038007 0.032173 0.045600 0.255020 -0.339123 -0.282126 0.144987 0.032153 0.041470 0.041129 -0.031524 -0.00000 -6.72511703e-01 -2.67616903e+00 -6.84014390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7094 -6.8021 -1.7386 7.2259 -148.3287 -148.6592 -157.5235 4.0989 -1.0748 -12.0781 3.1751 2.8446 -6.0197 4.0989 -1.0748 -12.0781 -30.8270 3.5640 35.8741 14.6079 -16.2708 -9.1062 9.6373 4.0913 -8.1811 2.3572 -7168.5253 -3176.2590 -1395.2963 -65.5764 -86.6618 236.3900 -77.1092 -61.5507 -42.6077 -1834.9278 -1533.8822 -818.8383 -197.9436 42.7067 11.7694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1246.859119 6.43E-9 3.219E-6 1.624377,0.7155593,-2.3399363,2.8257578,-0.1251094,-9.6584644 C01 [X(C21H21B1N2O4)] -0.3516361 -2.7977827 -0.361652 0.000000681 0.000000490 -0.000004123 -0.000004712 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 141 C1[X(C21H21BN2O4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 0 0 0 0 355.0466999999998 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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 45 46 47 48 49 12 14 12 12 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 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 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 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 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 1.0000000 1.0000000 2.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e8_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 30 31 31 31 34 35 35 36 38 38 38 42 42 43 45 45 45 2 5 34 3 19 4 6 5 7 8 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 34 35 33 34 42 49 36 37 38 39 40 41 43 44 45 46 47 48 1.3531 1.351 1.5934 1.3841 1.4294 1.3538 1.0852 1.3827 1.0854 1.4318 1.3929 1.3921 1.3931 1.0919 1.3905 1.0902 1.3929 1.0916 1.3936 1.0908 1.0914 1.3948 1.3931 1.3919 1.0916 1.3916 1.0894 1.3931 1.0916 1.3933 1.0913 1.0914 1.5265 1.0904 1.6053 1.4684 1.092 1.6005 1.4692 1.2155 1.3625 1.2073 1.4101 1.1001 1.0975 1.1007 1.3496 1.2107 1.4101 1.1008 1.0967 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 2 2 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 31 31 32 32 34 30 30 33 33 34 1 1 1 30 31 30 30 36 35 36 36 36 39 39 40 31 31 43 42 43 43 43 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 31 31 31 31 31 34 34 34 34 34 35 35 35 36 38 38 38 38 38 38 42 42 42 43 45 45 45 45 45 45 5 34 34 3 19 19 4 6 6 5 7 7 4 8 8 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 32 35 34 35 35 33 42 34 42 42 30 31 49 49 49 36 37 37 38 39 40 41 40 41 41 43 44 44 45 46 47 48 47 48 48 105.4425 128.8491 125.6964 110.4017 125.2938 123.965 106.8336 122.1332 130.9939 106.687 131.3126 121.9665 110.6313 125.089 124.1695 118.7408 120.0834 121.1569 119.243 119.9425 120.7888 119.1083 119.8531 121.0078 120.0754 119.64 120.2672 120.334 119.513 120.1456 120.0701 119.9874 119.9358 118.8255 120.3583 120.801 119.5203 120.1351 120.3128 119.1559 120.0232 120.8042 120.1122 119.5969 120.2773 120.5258 119.2997 120.1735 119.8747 120.0489 120.0745 116.2914 120.0193 116.3345 111.8362 122.4589 116.3264 121.7258 117.7323 111.9194 119.069 119.9261 116.0439 113.7831 118.46 120.3846 112.9496 126.0414 120.9758 115.9281 111.218 106.505 111.1333 110.3523 107.9552 109.6858 113.3508 124.984 121.6189 116.1769 111.2166 106.44 111.2798 109.916 108.0042 109.9893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 34 34 2 2 34 34 2 2 2 5 5 5 1 1 19 19 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 2 2 21 21 2 2 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 32 32 35 35 32 32 35 35 31 31 32 32 34 34 33 33 42 42 30 30 33 33 34 34 30 37 35 35 35 31 44 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 35 35 36 36 36 42 42 43 43 43 2 2 2 2 5 5 5 5 34 34 34 34 34 34 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 34 34 34 34 35 35 35 35 35 35 34 34 34 34 42 42 42 42 42 42 36 36 38 38 38 43 43 45 45 45 3 19 3 19 4 8 4 8 30 31 49 30 31 49 4 6 4 6 20 21 20 21 5 7 5 7 1 8 1 8 9 10 9 10 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 33 42 33 42 1 49 1 49 36 37 36 37 36 37 1 49 1 49 43 44 43 44 43 44 38 38 39 40 41 45 45 46 47 48 0.6083 174.1168 179.3872 -7.1043 -0.6188 -176.9263 -179.4478 4.2447 61.8621 126.9925 -86.8498 -119.5873 -54.4568 91.7008 -0.3756 -178.3271 -173.9877 8.0608 -133.1836 45.4106 39.4761 -141.9297 -0.0141 -177.8734 177.6875 -0.1718 0.4007 176.7489 178.5054 -5.1464 122.7422 -55.6938 -53.0803 128.4837 -178.5084 -0.3343 -0.0899 178.0843 177.5261 -0.4758 -0.8714 -178.8733 0.895 179.3812 -177.2632 1.223 1.033 -177.9815 179.0111 -0.0034 -0.735 178.3285 -179.2117 -0.1481 -0.2408 -179.3048 178.7675 -0.2965 178.2761 0.32 -0.3116 -178.2677 -177.5592 0.9651 1.0069 179.5313 -0.5768 -179.2409 177.3755 -1.2885 -0.8229 178.8134 -179.3354 0.3009 0.758 -178.7327 179.4128 -0.0779 -0.0515 179.4391 -179.6846 -0.194 144.0217 1.3121 4.15 -138.5596 -149.7026 -2.4247 -5.9273 141.3505 -29.2358 152.8559 -170.7374 11.3543 44.0519 -133.8563 -3.5034 -147.2927 137.2813 -6.5079 -16.6272 165.8236 -160.8008 21.65 56.2999 -121.2492 178.2395 -3.7332 54.8967 175.1718 -65.4083 -176.1967 1.4453 60.4856 -179.8092 -59.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00229 0.00243 0.00365 0.00446 0.00471 0.00659 0.00737 0.01075 0.01214 0.01341 0.01503 0.01542 0.01719 0.01760 0.01794 0.01813 0.01860 0.01888 0.01908 0.01912 0.02025 0.02070 0.02213 0.02316 0.02377 0.02381 0.02454 0.02597 0.02610 0.02654 0.02719 0.02732 0.02927 0.02939 0.02978 0.03005 0.03440 0.04072 0.04550 0.04967 0.05273 0.05549 0.06137 0.06936 0.07220 0.08224 0.08282 0.08461 0.08485 0.10085 0.10478 0.10825 0.11036 0.11073 0.11409 0.11598 0.11608 0.11758 0.12238 0.12249 0.12469 0.12599 0.13165 0.13293 0.14160 0.15180 0.16235 0.18575 0.18743 0.18826 0.18908 0.18964 0.18989 0.19011 0.19100 0.19500 0.19596 0.19663 0.21123 0.21417 0.21665 0.21970 0.22375 0.22651 0.22891 0.23632 0.24727 0.25966 0.26148 0.28144 0.28199 0.28480 0.29961 0.31481 0.31854 0.33367 0.34195 0.34201 0.34353 0.34469 0.35067 0.35310 0.36249 0.36393 0.36454 0.36509 0.36559 0.36694 0.36702 0.36765 0.36807 0.36843 0.36965 0.37197 0.37721 0.37810 0.38461 0.38557 0.39679 0.40102 0.41434 0.42588 0.43347 0.43642 0.43832 0.44086 0.45574 0.46375 0.47489 0.48332 0.49805 0.49961 0.49992 0.50050 0.50643 0.53704 0.53777 0.56417 0.60113 0.90072 0.91661 Angle between quadratic step and forces= 74.91 degrees. 1 2 0.00032652 0.00000010 0.00000009 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 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.55703 2.55308 3.01116 2.61550 2.70120 2.55841 2.05069 2.61290 2.05115 2.70564 2.63225 2.63072 2.63256 2.06347 2.62771 2.06018 2.63225 2.06280 2.63356 2.06129 2.06241 2.63585 2.63260 2.63032 2.06278 2.62972 2.05870 2.63249 2.06277 2.63304 2.06220 2.06251 2.88470 2.06057 3.03353 2.77487 2.06354 3.02450 2.77641 2.29694 2.57482 2.28144 2.66465 2.07889 2.07390 2.08006 2.55035 2.28780 2.66477 2.08027 2.07243 2.07938 1.84032 2.24884 2.19382 1.92687 2.18679 2.16360 1.86460 2.13163 2.28627 1.86204 2.29184 2.12872 1.93088 2.18321 2.16717 2.07242 2.09585 2.11459 2.08118 2.09339 2.10816 2.07883 2.09183 2.11198 2.09571 2.08811 2.09906 2.10023 2.08590 2.09694 2.09562 2.09418 2.09328 2.07390 2.10065 2.10838 2.08602 2.09675 2.09986 2.07966 2.09480 2.10843 2.09635 2.08736 2.09923 2.10357 2.08217 2.09742 2.09221 2.09525 2.09570 2.02967 2.09473 2.03042 1.95191 2.13731 2.03028 2.12452 2.05482 1.95336 2.07815 2.09310 2.02535 1.98589 2.06752 2.10111 1.97134 2.19984 2.11143 2.02333 1.94112 1.85886 1.93964 1.92601 1.88417 1.91438 1.97834 2.18138 2.12265 2.02767 1.94110 1.85773 1.94220 1.91840 1.88503 1.91968 0.01062 3.03891 3.13090 -0.12399 -0.01080 -3.08795 -3.13196 0.07408 1.07970 2.21644 -1.51582 -2.08719 -0.95045 1.60048 -0.00655 -3.11240 -3.03666 0.14069 -2.32449 0.79256 0.68899 -2.47714 -0.00025 -3.10448 3.10123 -0.00300 0.00699 3.08485 3.11551 -0.08982 2.14226 -0.97204 -0.92643 2.24246 -3.11556 -0.00583 -0.00157 3.10816 3.09841 -0.00831 -0.01521 -3.12193 0.01562 3.13079 -3.09383 0.02135 0.01803 -3.10636 3.12433 -0.00006 -0.01283 3.11242 -3.12783 -0.00259 -0.00420 -3.12946 3.12008 -0.00517 3.11151 0.00559 -0.00544 -3.11136 -3.09899 0.01684 0.01757 3.13341 -0.01007 -3.12834 3.09579 -0.02249 -0.01436 3.12088 -3.12999 0.00525 0.01323 -3.11947 3.13134 -0.00136 -0.00090 3.13180 -3.13609 -0.00339 2.51365 0.02290 0.07243 -2.41832 -2.61280 -0.04232 -0.10345 2.46703 -0.51026 2.66784 -2.97993 0.19817 0.76885 -2.33623 -0.06115 -2.57074 2.39601 -0.11359 -0.29020 2.89417 -2.80650 0.37786 0.98262 -2.11620 3.11087 -0.06516 0.95813 3.05733 -1.14159 -3.07521 0.02523 1.05567 -3.13826 -1.04684 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 -0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 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4.043416 4.101417 4.376532 4.930394 0.000000 C21H21BN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0466999999998 AuxInfo=1/0/N:38,45,15,26,11,13,22,24,9,10,20,21,4,3,8,19,30,31,35,42,1,34,5,2,37,44,36,43/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,25.1,26.1/rA:49nC3NC3C3NHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHHH/rB:s1;s2;s3;s1s4;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s2;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;;s30;s30;s31;s1s30s31;s30;s35;s35;s36;s38;s38;s38;s31;s42;s42;s43;s45;s45;s45;s34;/rC:-.2043,-.8616,-.6789;-1.4321,-1.4203,-.7854;-1.3442,-2.7987,-.6975;-.0333,-3.0989,-.5417;.6514,-1.8976,-.538;-2.2155,-3.4395,-.7862;.4791,-4.0525,-.4636;2.0625,-1.7768,-.3281;2.6243,-2.3661,.8022;2.8423,-1.0536,-1.2263;3.9912,-2.2285,1.0332;1.989,-2.9025,1.51;4.2019,-.9056,-.9751;2.3773,-.5857,-2.0943;4.7778,-1.4929,.1499;4.4365,-2.6791,1.9222;4.8129,-.3125,-1.6569;5.8434,-1.3631,.3468;-2.666,-.7001,-.8319;-3.7231,-1.1244,-.027;-2.7955,.4228,-1.6463;-4.9191,-.4124,-.0339;-3.6004,-1.9889,.6281;-3.9909,1.1351,-1.6338;-1.9591,.7474,-2.2642;-5.0522,.7224,-.8308;-5.7429,-.736,.6049;-4.0881,2.0262,-2.2561;-5.9833,1.2918,-.8198;-.367,1.6961,.3699;1.0777,1.2184,.4916;-.509,2.7283,.0486;1.2915,.5252,1.3078;.2013,.6784,-.7338;-1.3604,1.2952,1.3743;-1.0871,.0854,1.9385;-2.352,1.9129,1.6787;-1.9813,-.3436,2.9407;-3.0184,-.3478,2.5738;-1.6716,-1.3584,3.2213;-1.9357,.3148,3.8216;2.2122,2.1113,.2191;1.867,3.2204,-.468;3.3619,1.8857,.524;2.9237,4.0792,-.8346;3.6485,3.5643,-1.4837;2.4687,4.9182,-1.3746;3.4627,4.4494,.0504;.396,1.0942,-1.8593; 0.2833500 0.1478311 0.1194229 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= 521 521 521 521 521 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1246.85911904040 -1246.85911904 1 1.234174181401e+03 -8.230183959672e+03 3.083927299180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299760 LenY= 1572023610 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 14848 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 1.54D+02 3.71D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 1.77D+01 5.54D-01. 147 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 3.76D-01 7.08D-02. 147 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 4.58D-03 6.04D-03. 147 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 4.28D-05 5.50D-04. 147 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 2.88D-07 7.65D-05. 138 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 1.80D-09 5.41D-06. 49 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 9.30D-12 2.50D-07. 3 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 4.35D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1072 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.624 -7.700 229.736 -1.861 -32.322 188.999 335.975 -10.457 267.119 -4.609 -44.047 240.265 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT15820.300S Tue Jul 1 02:57:39 2025 -19.27623 -19.26583 -19.20584 -19.19909 -14.54604 -14.54449 -10.39215 -10.38832 -10.38600 -10.36931 -10.36866 -10.36574 -10.36098 -10.33895 -10.32882 -10.32533 -10.32102 -10.31917 -10.31822 -10.31570 -10.31570 -10.31528 -10.31520 -10.31187 -10.31125 -10.26057 -10.26021 -6.80265 -1.17893 -1.17149 -1.16507 -1.07335 -1.06902 -1.06544 -0.97599 -0.95791 -0.90600 -0.88170 -0.87173 -0.85770 -0.85334 -0.84452 -0.81151 -0.78210 -0.77346 -0.75933 -0.71870 -0.71326 -0.71007 -0.69701 -0.69080 -0.66766 -0.63668 -0.63439 -0.62430 -0.60176 -0.59918 -0.59833 -0.58528 -0.57195 -0.56840 -0.56746 -0.56145 -0.55513 -0.54831 -0.54303 -0.53809 -0.53319 -0.53160 -0.52525 -0.52268 -0.51932 -0.50978 -0.49116 -0.48648 -0.48107 -0.47385 -0.46175 -0.45952 -0.45542 -0.45374 -0.45058 -0.44360 -0.42902 -0.42414 -0.42141 -0.41079 -0.39782 -0.37252 -0.36248 -0.35706 -0.34974 -0.34502 -0.34344 -0.34113 -0.33283 -0.32917 -0.31148 -0.28167 0.02126 0.04168 0.04500 0.04946 0.07570 0.07887 0.10983 0.12882 0.13404 0.14054 0.14265 0.15738 0.16349 0.17361 0.17938 0.18764 0.18889 0.19171 0.20170 0.20721 0.20960 0.21238 0.21833 0.22102 0.22469 0.22691 0.22903 0.23318 0.23495 0.23656 0.24129 0.24736 0.25846 0.27536 0.27975 0.29474 0.29720 0.30842 0.31094 0.31278 0.33087 0.34027 0.34657 0.35246 0.36265 0.36584 0.37027 0.37629 0.38050 0.39119 0.39546 0.40290 0.40634 0.42193 0.42773 0.43149 0.43916 0.44627 0.45695 0.46336 0.47067 0.48128 0.48462 0.48935 0.49187 0.49638 0.50136 0.51259 0.51666 0.52004 0.52817 0.53831 0.54272 0.54744 0.55683 0.55950 0.56115 0.56379 0.56865 0.56900 0.57311 0.57572 0.57982 0.58543 0.59298 0.59959 0.61084 0.61477 0.61951 0.62622 0.63560 0.64032 0.64892 0.65243 0.66539 0.67763 0.68135 0.69141 0.69596 0.69926 0.70292 0.71041 0.71379 0.72160 0.72400 0.72960 0.73155 0.73234 0.73396 0.74167 0.74440 0.74673 0.75068 0.76047 0.76216 0.76487 0.76574 0.77217 0.77569 0.78087 0.78586 0.78992 0.79602 0.79886 0.80506 0.81019 0.81442 0.81621 0.81812 0.82660 0.82886 0.83264 0.83809 0.84365 0.84865 0.85256 0.85800 0.86186 0.87655 0.88094 0.88443 0.89177 0.90471 0.91028 0.92192 0.92516 0.93181 0.94393 0.95678 0.97537 0.98154 0.98287 0.99509 0.99966 1.00687 1.02081 1.02217 1.03514 1.06993 1.08486 1.09081 1.11525 1.12728 1.13242 1.14104 1.15199 1.15831 1.16371 1.17787 1.18430 1.19654 1.21623 1.23798 1.24861 1.26378 1.26670 1.27161 1.27459 1.28416 1.29087 1.29633 1.30468 1.31125 1.31621 1.32183 1.32998 1.34069 1.34316 1.35053 1.35660 1.36040 1.36742 1.37504 1.38480 1.39500 1.40163 1.40950 1.42506 1.43783 1.44076 1.45972 1.46682 1.51216 1.52132 1.52789 1.54911 1.56480 1.56569 1.58475 1.59864 1.61438 1.61885 1.62024 1.62659 1.64198 1.66526 1.67574 1.68415 1.69022 1.69879 1.72176 1.73373 1.74261 1.74731 1.74887 1.75846 1.76735 1.77207 1.78062 1.78840 1.79503 1.80893 1.82367 1.82888 1.83172 1.83553 1.83708 1.83958 1.84844 1.85079 1.85730 1.86165 1.86702 1.86918 1.87257 1.87843 1.88198 1.88339 1.88975 1.89483 1.89603 1.91009 1.91743 1.92682 1.93154 1.93903 1.94837 1.95282 1.96184 1.96603 1.97467 1.99722 1.99964 2.00343 2.00776 2.01263 2.01622 2.01985 2.02674 2.03176 2.04161 2.05488 2.05890 2.06477 2.07076 2.07253 2.07528 2.08534 2.09098 2.09402 2.11511 2.12167 2.13794 2.14599 2.16167 2.16429 2.17761 2.19391 2.19555 2.22101 2.22805 2.23348 2.23821 2.24856 2.25526 2.25795 2.26381 2.27527 2.28612 2.30292 2.31595 2.32589 2.35205 2.35960 2.36220 2.36960 2.37517 2.37979 2.38602 2.38915 2.39917 2.41002 2.41685 2.41750 2.42491 2.42968 2.43768 2.44097 2.44596 2.45817 2.47750 2.49696 2.51273 2.52752 2.54177 2.57691 2.59129 2.59978 2.62127 2.65711 2.65959 2.67146 2.67725 2.68480 2.70389 2.70754 2.71262 2.72156 2.72589 2.73299 2.74658 2.76325 2.77010 2.77251 2.77436 2.78235 2.79883 2.80670 2.80873 2.81216 2.81501 2.82277 2.83006 2.83484 2.86025 2.90691 2.91799 2.92606 2.92844 2.95185 2.95663 2.95986 2.96666 2.96805 2.97159 2.98719 2.99317 3.02531 3.03670 3.04435 3.07744 3.09872 3.10217 3.11863 3.12049 3.15053 3.15766 3.18647 3.20096 3.21101 3.22735 3.27464 3.29943 3.33708 3.34588 3.35953 3.36592 3.43258 3.47506 3.56815 3.57298 3.58292 3.73642 3.75183 3.75559 3.76453 3.79399 3.80036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N C C N H H C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H H 0.340249 -0.220180 0.061218 0.067308 -0.226492 0.069447 0.069055 0.093299 -0.020616 0.037443 -0.024129 0.016782 -0.001919 0.038286 0.016341 0.028444 0.031292 0.030262 0.126289 -0.046886 0.029721 -0.016130 0.016422 -0.018821 0.045754 0.015299 0.028401 0.033980 0.031022 -0.039529 -0.108402 0.046588 0.039839 -0.341507 0.259884 -0.365939 -0.260154 0.140313 0.038006 0.032173 0.045600 0.255021 -0.339123 -0.282126 0.144987 0.032153 0.041470 0.041129 -0.031524 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 13 15 19 20 21 22 24 26 30 31 34 35 36 37 38 42 43 44 45 C N C C N C C C C C C C C C C C C C C B C O O C C O O C 0.340249 -0.220180 0.130665 0.136363 -0.226492 0.093299 -0.003835 0.075729 0.004315 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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 19.3331 31.3147 35.4095 47.3012 56.0544 59.9527 70.9767 74.7742 80.6475 85.9056 115.4823 130.8988 140.2172 144.8505 153.9756 159.2562 184.5980 193.9494 210.3022 248.4114 256.3869 318.5026 328.7968 332.4740 364.8203 389.8549 404.7784 418.4334 424.2989 429.8765 436.9083 488.9414 532.6727 543.0369 598.3320 609.9107 628.2201 632.0467 656.7056 670.8924 699.9784 711.6667 718.0922 721.9614 735.6975 743.8171 764.7751 774.3815 791.2513 796.5886 800.7645 856.5197 859.3168 865.7179 869.7964 883.1239 896.2688 912.6148 942.4483 952.2794 956.9235 976.4943 994.4085 1005.7030 1007.1849 1010.2772 1011.7586 1025.3137 1029.7691 1037.1791 1038.5843 1061.8665 1065.0497 1073.8034 1112.4576 1116.9288 1125.9243 1144.8387 1149.7920 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-0.000000024 -0.000002452 -0.000000570 -0.000000190 0.000000546 -0.000000411 -0.000002738 -0.000000773 0.000001691 0.000001675 0.000001066 355.0466999999998 AuxInfo=1/0/N:38,45,15,26,11,13,22,24,9,10,20,21,4,3,8,19,30,31,35,42,1,34,5,2,37,44,36,43/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,25.1,26.1/rA:49nC3NC3C3NHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHHH/rB:s1;s2;s3;s1s4;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s2;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;;s30;s30;s31;s1s30s31;s30;s35;s35;s36;s38;s38;s38;s31;s42;s42;s43;s45;s45;s45;s34;/rC:-.1278,-.854,-.566;-1.2795,-1.5641,-.5708;-1.0217,-2.9031,-.3336;.3187,-3.0244,-.1874;.8509,-1.7572,-.3386;-1.8094,-3.6495,-.3231;.9455,-3.8947,-.0205;2.2401,-1.4452,-.1884;2.8904,-1.8305,.9817;2.9089,-.7407,-1.1855;4.234,-1.5048,1.1524;2.3386,-2.355,1.7644;4.2445,-.4034,-.9958;2.3744,-.4337,-2.0848;4.9084,-.7855,.1684;4.7473,-1.7946,2.0712;4.7656,.1772,-1.7581;5.9535,-.5075,.3157;-2.593,-1.0069,-.6575;-3.5754,-1.4604,.2228;-2.874,-.0077,-1.5866;-4.8496,-.9022,.1752;-3.3357,-2.2238,.9653;-4.1473,.553,-1.615;-2.0951,.3424,-2.263;-5.1353,.1103,-.7379;-5.6158,-1.2475,.8718;-4.3644,1.3495,-2.3287;-6.1288,.5616,-.7603;-.5838,1.7684,.1978;.9106,1.4842,.3255;-.857,2.7329,-.2312;1.2225,.919,1.2063;.0848,.7072,-.8041;-1.5021,1.3683,1.2715;-1.0723,.2721,1.9572;-2.5562,1.8934,1.537;-1.8889,-.1441,3.0288;-2.9241,-.3141,2.6977;-1.4521,-1.0759,3.41;-1.9083,.611,3.8294;1.9219,2.4697,-.0802;1.4309,3.444,-.8746;3.096,2.4196,.211;2.3675,4.3758,-1.3675;3.1381,3.881,-1.9784;1.8033,5.0874,-1.9823;2.8731,4.9062,-.5466;.2067,1.0125,-1.9742; Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C21H21BN2O4)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.0466999999998 AuxInfo=1/0/N:38,45,15,26,11,13,22,24,9,10,20,21,4,3,8,19,30,31,35,42,1,34,5,2,37,44,36,43/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,25.1,26.1/rA:49nC3NC3C3NHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHHH/rB:s1;s2;s3;s1s4;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s2;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;;s30;s30;s31;s1s30s31;s30;s35;s35;s36;s38;s38;s38;s31;s42;s42;s43;s45;s45;s45;s34;/rC:-.1278,-.854,-.566;-1.2795,-1.5641,-.5708;-1.0217,-2.9031,-.3336;.3187,-3.0244,-.1874;.8509,-1.7572,-.3386;-1.8094,-3.6495,-.3231;.9455,-3.8947,-.0205;2.2401,-1.4452,-.1884;2.8904,-1.8305,.9817;2.9089,-.7407,-1.1855;4.234,-1.5048,1.1524;2.3386,-2.355,1.7644;4.2445,-.4034,-.9958;2.3744,-.4337,-2.0848;4.9084,-.7855,.1684;4.7473,-1.7946,2.0712;4.7656,.1772,-1.7581;5.9535,-.5075,.3157;-2.593,-1.0069,-.6575;-3.5754,-1.4604,.2228;-2.874,-.0077,-1.5866;-4.8496,-.9022,.1752;-3.3357,-2.2238,.9653;-4.1473,.553,-1.615;-2.0951,.3424,-2.263;-5.1353,.1103,-.7379;-5.6158,-1.2475,.8718;-4.3644,1.3495,-2.3287;-6.1288,.5616,-.7603;-.5838,1.7684,.1978;.9106,1.4842,.3255;-.857,2.7329,-.2312;1.2225,.919,1.2063;.0848,.7072,-.8041;-1.5021,1.3683,1.2715;-1.0723,.2721,1.9572;-2.5562,1.8934,1.537;-1.8889,-.1441,3.0288;-2.9241,-.3141,2.6977;-1.4521,-1.0759,3.41;-1.9083,.611,3.8294;1.9219,2.4697,-.0802;1.4309,3.444,-.8746;3.096,2.4196,.211;2.3675,4.3758,-1.3675;3.1381,3.881,-1.9784;1.8033,5.0874,-1.9823;2.8731,4.9062,-.5466;.2067,1.0125,-1.9742; chk=e8_H.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 45 46 47 48 49 12 14 12 12 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 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 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 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 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 1.0000000 1.0000000 2.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e8_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1162 A 1162 1785 1323 99 99 2665.2695071821 49 49 49 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 -0.0461471309 0.000000 1.353123 0.000000 2.247729 1.384061 0.000000 2.248010 2.198595 1.353850 0.000000 1.351034 2.151693 2.195397 1.382688 0.000000 3.271402 2.165868 1.085179 2.222163 3.264660 0.000000 3.270424 3.268821 2.225145 1.085419 2.163117 2.782266 0.000000 2.469650 3.542372 3.575785 2.487072 1.431764 4.612537 2.775630 0.000000 3.529624 4.457489 4.264394 3.066826 2.430669 5.205650 3.007954 1.392929 0.000000 3.101314 4.312680 4.566380 3.594529 2.446658 5.609583 3.893576 1.392116 2.425855 0.000000 4.733079 5.776890 5.637972 4.408386 3.705770 6.580255 4.231051 2.403510 1.393092 2.793839 0.000000 3.710455 4.378328 3.999254 2.887464 2.644554 4.820679 2.738093 2.156602 1.091940 3.410825 2.165719 0.000000 4.416394 5.660659 5.866886 4.789039 3.712342 6.902130 4.901404 2.398939 2.789386 1.390526 2.414070 3.880765 0.000000 2.957042 4.113563 4.549526 3.812796 2.668667 5.563184 4.275648 2.153475 3.408834 1.090198 3.883855 4.302217 2.164252 0.000000 5.089919 6.280397 6.316867 5.119013 4.202968 7.319334 5.040557 2.771690 2.413677 2.415189 1.392925 3.408025 1.393620 3.409055 0.000000 5.621909 6.584494 6.347693 5.121070 4.581539 7.222371 4.820658 3.393128 2.153222 3.885384 1.091586 2.491977 3.405046 4.975336 2.159760 0.000000 5.140997 6.402046 6.709028 5.700199 4.591546 7.741692 5.847462 3.387419 3.879944 2.148898 3.403326 4.971046 1.090788 2.489535 2.158431 4.307169 0.000000 6.154589 7.363332 7.403638 6.191768 5.293996 8.398920 6.055214 3.862937 3.402412 3.402532 2.156616 4.310408 2.156690 4.310111 1.091383 2.488607 2.486051 0.000000 2.471673 1.429411 2.483836 3.573433 3.539047 2.776572 4.611523 4.875589 5.782085 5.533634 7.080407 5.657198 6.872440 5.200118 7.549998 7.870566 7.534151 8.616192 0.000000 3.588312 2.431326 2.985311 4.216419 4.471549 2.865119 5.140347 5.830024 6.520623 6.674390 7.864670 6.176729 7.984531 6.463668 8.510752 8.531977 8.728020 9.576813 1.394830 0.000000 3.049535 2.448845 3.658498 4.609999 4.300360 3.999140 5.670138 5.493285 6.568641 5.843015 7.763258 6.626557 7.153970 5.289237 8.015710 8.640422 7.643839 9.043966 1.393114 2.424115 0.000000 4.779840 3.706690 4.349113 5.598763 5.787021 4.127801 6.525023 7.119717 7.836983 7.878550 9.155851 7.503721 9.182690 7.583711 9.758652 9.822942 9.866849 10.811132 2.407531 1.391907 2.794068 0.000000 3.809523 2.650022 2.739199 3.914652 4.409689 2.454029 4.700260 5.746919 6.238510 6.769141 7.606135 5.731806 8.038632 6.716624 8.406501 8.169575 8.877720 9.468716 2.160059 1.091574 3.411272 2.159318 0.000000 4.385973 3.714435 4.832851 5.897611 5.652277 4.979642 6.947074 6.843089 7.871028 7.186725 9.063137 7.870507 8.468834 6.612700 9.326240 9.910265 8.922047 10.338200 2.401301 2.785446 1.391588 2.411565 3.876561 0.000000 2.860277 2.676475 3.925292 4.633555 4.097563 4.447514 5.676866 5.127730 6.332773 5.232026 7.425273 6.569172 6.507869 4.539891 7.498857 8.376732 6.881255 8.494176 2.155539 3.408911 1.089420 3.883425 4.306587 2.162424 0.000000 5.102412 4.206971 5.115260 6.314740 6.283399 5.036920 7.316497 7.557673 8.434144 8.101490 9.693612 8.258252 9.397397 7.648926 10.124219 10.449151 9.953591 11.155816 2.778113 2.413210 2.418184 1.393055 3.404067 1.393343 3.409231 0.000000 5.686838 4.580839 5.029859 6.284702 6.598639 4.656864 7.131223 7.929550 8.526779 8.784051 9.857151 8.080545 10.070997 8.558410 10.557745 10.446545 10.803680 11.606184 3.396094 2.151684 3.885600 1.091571 2.482069 3.403262 4.974920 2.159971 0.000000 5.090264 4.593000 5.765275 6.756292 6.388305 5.961623 7.811791 7.484023 8.584985 7.653519 9.705533 8.683736 8.886040 6.974993 9.837585 10.595579 9.222616 10.811968 3.388727 3.876667 2.147957 3.402252 4.967648 1.091269 2.483584 2.158878 4.307394 0.000000 6.168787 5.298127 6.186188 7.399899 7.366849 6.048365 8.393577 8.625161 9.492210 9.140976 10.738574 9.304742 10.420760 8.663136 11.157836 11.482955 10.946801 12.177107 3.869461 3.402246 3.405946 2.157431 4.305569 2.157963 4.310128 1.091435 2.489933 2.488786 0.000000 2.769139 3.490081 4.722024 4.892212 3.843918 5.579209 5.870011 4.295432 5.063200 4.517521 5.902216 5.291269 5.427094 4.337083 6.056994 6.680167 5.913859 6.923070 3.531437 4.401801 3.403532 5.032868 4.909219 4.178802 3.220750 4.933674 5.905141 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0.2833500 0.1478311 0.1194229 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= 1297 1297 1297 1297 1297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1247.57800448551 -1247.88958247793 -0.311577992424 -1248.21111337258 -0.321530894653 -1248.21145920049 -0.000345827909 -1248.21152821635 -0.000069015856 -1248.21155120060 -0.000022984254 -1248.21155223283 -0.000001032230 -1248.21155252280 -0.000000289963 -1248.21155254753 -0.000000024737 -1248.21155255088 -0.000000003349 -1248.21155255143 -0.000000000548 -1248.21155255149 -0.000000000059 -1248.21155255 12 1.241781368868e+03 -8.240194838023e+03 3.084978556553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569335120 LenY= 1567583468 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. 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1.17499 1.17963 1.18177 1.18708 1.18931 1.20013 1.20233 1.20479 1.21336 1.21587 1.22013 1.22327 1.23141 1.23782 1.23959 1.24600 1.24991 1.25350 1.25878 1.26478 1.26926 1.27696 1.27883 1.28399 1.29022 1.29286 1.30118 1.30560 1.30931 1.31837 1.32239 1.32659 1.33329 1.33833 1.34169 1.35025 1.35366 1.35619 1.35957 1.36223 1.37025 1.37604 1.37834 1.37965 1.38429 1.39390 1.39689 1.39963 1.40499 1.40879 1.41459 1.41937 1.42175 1.42731 1.43078 1.44231 1.44522 1.44772 1.45534 1.45601 1.45750 1.46230 1.46771 1.46897 1.47358 1.48311 1.48614 1.49639 1.50272 1.50595 1.51098 1.51135 1.51635 1.51957 1.52843 1.53103 1.53494 1.54111 1.55263 1.55349 1.55980 1.56321 1.56815 1.57287 1.57588 1.57802 1.58335 1.58999 1.59457 1.60372 1.60816 1.61406 1.62228 1.62755 1.63974 1.64060 1.64210 1.64670 1.65679 1.66005 1.66812 1.67261 1.67714 1.68271 1.69380 1.69783 1.70205 1.70868 1.71258 1.71789 1.72364 1.73122 1.73437 1.74276 1.74985 1.75323 1.75592 1.75846 1.77001 1.77408 1.78158 1.78657 1.79028 1.80146 1.81304 1.81682 1.82213 1.82833 1.83228 1.84281 1.84803 1.85308 1.86036 1.86790 1.87071 1.87281 1.89192 1.90128 1.90591 1.91548 1.91880 1.92352 1.92760 1.92942 1.94060 1.95244 1.96237 1.96435 1.96995 1.97751 1.98114 1.99324 2.00063 2.00530 2.01884 2.02704 2.04021 2.04409 2.05053 2.05664 2.06267 2.06679 2.06872 2.06949 2.08663 2.09586 2.09714 2.10648 2.11666 2.12185 2.12516 2.13061 2.14254 2.14827 2.15558 2.15737 2.17512 2.18765 2.19006 2.20157 2.20396 2.21339 2.22988 2.23308 2.24236 2.25271 2.26388 2.27370 2.28620 2.29248 2.30683 2.30857 2.31982 2.32952 2.33222 2.34112 2.34684 2.35161 2.35382 2.37172 2.37696 2.37928 2.38485 2.38675 2.39980 2.40484 2.41562 2.42570 2.43491 2.43589 2.44492 2.44812 2.45562 2.46368 2.46716 2.47232 2.47610 2.48247 2.48612 2.49755 2.50273 2.51272 2.51850 2.52224 2.53041 2.54041 2.54586 2.55627 2.56829 2.59206 2.60369 2.61063 2.62225 2.62798 2.63769 2.64981 2.65328 2.66663 2.66833 2.67368 2.68600 2.69326 2.69984 2.70183 2.71089 2.71734 2.72799 2.74294 2.75259 2.75838 2.76568 2.77812 2.78397 2.79203 2.79560 2.79848 2.81294 2.81420 2.81922 2.82352 2.82437 2.83107 2.84291 2.84686 2.85014 2.85963 2.86391 2.86926 2.87502 2.87962 2.88461 2.88749 2.89188 2.89327 2.89491 2.90273 2.90531 2.91039 2.91400 2.91921 2.92572 2.93354 2.93793 2.94385 2.95001 2.95952 2.96744 2.96999 2.97464 2.98475 2.99547 3.00023 3.01083 3.01728 3.01903 3.02989 3.03207 3.03761 3.04016 3.04562 3.04994 3.05344 3.05602 3.06308 3.07088 3.07347 3.08120 3.08268 3.08853 3.09331 3.09900 3.10223 3.10580 3.10850 3.11441 3.11973 3.12131 3.12335 3.12987 3.13426 3.13618 3.14195 3.14922 3.15132 3.15559 3.15943 3.16193 3.16654 3.17008 3.18069 3.18134 3.18736 3.19271 3.19564 3.19740 3.20916 3.21334 3.21555 3.22051 3.22643 3.22907 3.23623 3.23826 3.24648 3.24933 3.25723 3.25813 3.26059 3.26336 3.27121 3.27300 3.27829 3.28300 3.28975 3.29607 3.30040 3.30262 3.30872 3.31425 3.31726 3.32458 3.33123 3.33509 3.33595 3.34089 3.34734 3.35107 3.35558 3.36302 3.36502 3.36719 3.37745 3.37947 3.38550 3.39162 3.39382 3.39642 3.40490 3.40761 3.41086 3.41624 3.41760 3.42134 3.43143 3.43444 3.43652 3.44181 3.44452 3.44843 3.45458 3.45572 3.46138 3.46888 3.47343 3.47558 3.48195 3.48608 3.49192 3.49325 3.50252 3.50477 3.51465 3.51738 3.52105 3.52374 3.52837 3.53220 3.54272 3.54636 3.54893 3.55165 3.55547 3.55833 3.56148 3.57191 3.57538 3.57867 3.58716 3.59439 3.59609 3.59905 3.60162 3.60637 3.61191 3.61503 3.62229 3.62665 3.62825 3.63732 3.64288 3.64824 3.65202 3.66194 3.66818 3.67237 3.67711 3.68639 3.69139 3.69516 3.69989 3.71283 3.71678 3.72375 3.73368 3.73971 3.74204 3.74920 3.75866 3.76322 3.76407 3.77197 3.77736 3.78587 3.78997 3.79553 3.80385 3.81017 3.81400 3.82109 3.82697 3.83255 3.83474 3.84796 3.84836 3.85379 3.86019 3.86247 3.86681 3.86882 3.87735 3.88069 3.88492 3.88885 3.89174 3.89619 3.90136 3.90462 3.90770 3.91362 3.91543 3.92374 3.93114 3.93559 3.93789 3.94373 3.94678 3.95073 3.95735 3.96137 3.96449 3.97213 3.97720 3.98066 3.99057 3.99448 4.00377 4.01787 4.02938 4.03360 4.03726 4.04613 4.05213 4.05880 4.06021 4.06379 4.07059 4.07681 4.09169 4.09747 4.09987 4.10532 4.11966 4.12371 4.12617 4.13486 4.14036 4.14316 4.15310 4.16164 4.16776 4.17198 4.17576 4.17952 4.18381 4.19665 4.20158 4.20848 4.21264 4.21957 4.22860 4.23568 4.24234 4.24681 4.25324 4.26061 4.26335 4.27990 4.28086 4.29459 4.29612 4.29683 4.30379 4.30753 4.31651 4.32141 4.32285 4.32854 4.33329 4.33665 4.34217 4.34711 4.35219 4.35779 4.36354 4.36472 4.37179 4.37498 4.38086 4.38369 4.38535 4.39434 4.39726 4.40011 4.40260 4.41013 4.41223 4.41957 4.42276 4.43859 4.44535 4.45187 4.46099 4.47608 4.47946 4.48619 4.49964 4.50222 4.50296 4.52507 4.53211 4.54070 4.55434 4.56006 4.57970 4.58101 4.59823 4.61639 4.62015 4.63102 4.63863 4.64360 4.65553 4.65943 4.66791 4.67617 4.67892 4.68062 4.69823 4.70002 4.70412 4.71638 4.72088 4.72642 4.73536 4.74398 4.75267 4.75722 4.77352 4.78075 4.78692 4.79833 4.79916 4.80428 4.80530 4.81700 4.81980 4.82913 4.83327 4.83912 4.85150 4.87176 4.87331 4.88812 4.89257 4.90439 4.92918 4.94056 4.94929 4.95764 4.96882 4.97149 4.98572 4.99334 5.01192 5.02003 5.02443 5.03604 5.04683 5.04781 5.05248 5.05446 5.05729 5.07351 5.08097 5.08463 5.09433 5.09998 5.12138 5.12470 5.14597 5.15214 5.15564 5.16325 5.17546 5.17943 5.18761 5.19284 5.20767 5.21835 5.23388 5.24243 5.24772 5.25564 5.26439 5.27078 5.28029 5.28906 5.29158 5.29988 5.31281 5.31511 5.32346 5.32487 5.32860 5.34259 5.34810 5.35304 5.35699 5.36099 5.36963 5.38594 5.38744 5.40551 5.41266 5.41770 5.42956 5.43973 5.44823 5.46154 5.46635 5.47136 5.47869 5.48931 5.49991 5.51294 5.51340 5.52903 5.53861 5.54820 5.55796 5.56969 5.58387 5.60088 5.60983 5.62697 5.63707 5.64360 5.64720 5.65252 5.65598 5.67500 5.70215 5.70842 5.71389 5.72020 5.72782 5.73832 5.74524 5.76195 5.78499 5.79937 5.81718 5.82930 5.83667 5.84752 5.86746 5.88519 5.92069 5.94167 5.96537 5.97514 5.98378 6.04836 6.08316 6.09808 6.11081 6.12654 6.13245 6.16893 6.17536 6.18887 6.22629 6.24999 6.25569 6.26747 6.32271 6.32690 6.37575 6.40081 6.41376 6.44951 6.45604 6.50849 6.51935 6.54609 6.57513 6.59681 6.63330 6.70437 6.71753 6.82497 6.86428 6.87065 6.87553 6.89549 6.90945 6.98785 6.99838 7.07853 7.07998 7.10271 7.11834 7.21997 7.23785 7.31337 7.31637 7.52922 7.54179 7.59430 7.61295 15.93830 22.91901 22.94569 23.01899 23.18356 23.21450 23.25723 23.28582 23.28691 23.30712 23.31973 23.37890 23.38784 23.52087 23.56685 23.62179 23.64251 23.70834 23.74196 23.75265 24.11275 24.12218 33.32166 33.48505 44.14084 44.20645 44.42050 44.50180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C N C C N H H C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H H 0.028336 0.045913 -0.097525 -0.077244 0.047655 0.162122 0.167137 0.133387 -0.207605 -0.167348 -0.092902 0.126033 -0.077669 0.134619 -0.073797 0.120118 0.113970 0.118236 0.189213 -0.255142 -0.186817 -0.084823 0.129953 -0.062849 0.140692 -0.105252 0.122333 0.121985 0.120636 -0.148699 -0.187816 0.099420 0.104855 -0.195516 0.378178 -0.299465 -0.382104 -0.133004 0.097010 0.096583 0.115205 0.408720 -0.285623 -0.412224 -0.119804 0.090639 0.104237 0.101501 0.034543 -0.00000 -1.7213 -6.7172 -1.7791 7.1589 -150.4741 -150.1119 -158.8024 3.6698 -0.6674 -12.4703 2.6553 3.0176 -5.6729 3.6698 -0.6674 -12.4703 -33.1376 -0.1654 34.0660 10.6367 -17.9382 -8.0837 11.2344 3.1438 -8.7285 2.6104 -7226.1856 -3222.4543 -1424.5990 -79.8950 -85.1882 225.6630 -78.0129 -54.7085 -43.2645 -1867.5773 -1554.8172 -828.8732 -203.8502 50.5107 9.6216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-07-01T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1248.2115526 RMSD=6.078e-09 Dipole=-0.3606672,-2.7672139,-0.381026 Quadrupole=1.3357239,0.7058913,-2.0416152,2.4909481,0.2617954,-9.8747192 PG=C01 [X(C21H21B1N2O4)] 0 -0.1277808447 -0.8539512711 -0.566040225 0 -1.2795438538 -1.5641352242 -0.5707795661 0 -1.0217227985 -2.9031311586 -0.3336240788 0 0.3187309921 -3.0243858873 -0.1873694014 0 0.8508578103 -1.7571874057 -0.3386134863 0 -1.8093615656 -3.6495401416 -0.3230629382 0 0.9455165173 -3.894688178 -0.0204884284 0 2.2401161367 -1.44520774 -0.1883507309 0 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