Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 52 53 275 (5D, 7F) def2SVP 78 78 C1[X(C11H13BN3)] C1[X(C11H13BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 184.94879999999998 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7042,1.1639,-.3104;1.7978,-.8739,-.1726;3.124,-1.5331,.0354;3.9783,-.3025,.4144;3.3159,.8794,-.3292;3.0853,-2.3102,.8106;3.4807,-1.9962,-.9008;5.0458,-.4225,.1742;3.8444,1.1155,-1.2734;1.9701,.4173,-.5802;.5954,-1.2333,.0895;-.1531,-.0803,-.1255;3.8926,-.1318,1.4993;3.271,1.8001,.2825;-1.5047,-.1073,-.0454;-2.2663,1.0836,-.1644;-2.2091,-1.327,.1255;-3.6548,1.0357,-.1296;-1.7487,2.0402,-.2412;-3.597,-1.3434,.1581;-1.6297,-2.244,.2278;-4.3453,-.1691,.0272;-4.2124,1.9735,-.2188;-4.109,-2.3024,.2892;-5.4375,-.1921,.055;.7732,2.2252,.8908;1.0866,1.8134,2.0051;.2579,3.3282,.7494; /usr/local/CompChem/Gaussian/g16/g16 Output=39_rad.log chk=39_rad.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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 1.4942 1.5223 1.6044 1.4956 1.365 1.282 1.5452 1.0984 1.1037 1.5455 1.1007 1.1016 1.1076 1.4448 1.1063 1.3913 1.3542 1.4186 1.4188 1.3897 1.0904 1.3883 1.0896 1.3975 1.0946 1.3986 1.095 1.0928 1.2287 1.2256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 95.2017 115.4236 118.2887 110.2738 132.8233 116.3996 99.9842 112.2529 110.7019 114.1951 111.3188 108.2551 104.7154 113.3145 108.7793 113.2064 108.7819 107.8997 111.6331 103.785 112.8214 111.3787 108.2551 108.9318 108.1666 126.7215 111.606 103.9276 113.148 125.842 120.7497 120.9419 121.3174 117.7215 120.3579 119.1774 120.415 120.6176 118.0846 121.2977 121.7445 118.517 119.7359 121.5178 118.7265 119.7557 118.035 120.9857 120.9775 117.9246 119.3969 120.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -16.1612 -152.9023 108.6011 -28.1399 16.5938 -169.2697 -105.9908 68.1457 -58.1695 136.8724 53.5351 -111.423 28.7493 150.1934 -88.7124 -142.5876 -21.1435 99.9507 -160.1567 -16.3714 12.7585 156.5438 169.5995 -1.3245 -29.6162 -153.4523 86.5453 -149.6591 86.5049 -33.4975 87.385 -36.451 -156.4534 -98.3694 21.7025 139.4566 25.5358 145.6077 -96.6382 145.4708 -94.4573 23.2968 131.5068 -4.0384 -108.2488 116.206 11.0856 -124.4597 -10.7601 174.7696 1.5101 179.8755 175.235 -6.3995 177.6252 -4.9288 -0.7973 176.6487 -177.6956 2.1991 0.7207 -179.3846 0.2661 179.676 -177.1482 2.2618 -0.1069 179.8631 -179.9981 -0.0282 0.3603 179.8688 -179.0426 0.4659 -0.4401 -179.9486 179.5903 0.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 290 A 275 A 466 290 921.8216038631 28 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 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00420 0.00526 0.00850 0.01115 0.01271 0.01411 0.01884 0.02004 0.02028 0.02066 0.02115 0.02128 0.02149 0.02167 0.02186 0.02270 0.03099 0.03379 0.03488 0.03855 0.04981 0.05166 0.05722 0.05894 0.07208 0.07592 0.08133 0.08387 0.09124 0.10863 0.14532 0.15132 0.15896 0.15988 0.16000 0.16014 0.16088 0.18138 0.21469 0.21904 0.21985 0.22320 0.22719 0.22912 0.23326 0.24111 0.24831 0.25525 0.26248 0.26927 0.27772 0.29043 0.31709 0.32839 0.33050 0.33252 0.33491 0.33606 0.33859 0.34233 0.34278 0.34492 0.34614 0.34897 0.36880 0.38634 0.39898 0.41021 0.42450 0.44292 0.44855 0.46251 0.47447 0.49593 0.52450 0.62640 0.69658 -2.49013649e-08 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 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 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 2.61051 2.63488 2.84504 2.82266 2.55683 2.44304 2.92888 2.07377 2.08164 2.92543 2.07377 2.07850 2.08357 2.73058 2.07636 2.60016 2.66736 2.64127 2.64583 2.63222 2.05759 2.62793 2.05944 2.63320 2.06369 2.63684 2.06389 2.06320 2.29092 2.27521 1.76166 2.17801 2.34170 1.93124 2.38973 1.96174 1.77074 1.96677 1.91355 1.97921 1.95600 1.87725 1.85364 1.96536 1.90924 1.95481 1.90565 1.87464 1.97161 1.77468 1.97547 1.92359 1.88208 1.93554 1.91308 2.37398 1.99612 1.81356 1.97438 2.24440 2.06428 2.11204 2.07551 2.09538 2.08700 2.09358 2.10256 2.08958 2.07860 2.11498 2.10607 2.08011 2.09695 2.10358 2.08307 2.09652 2.08455 2.09934 2.09928 2.02730 2.14394 2.11173 -0.01852 3.11846 3.06641 -0.07980 0.02567 -3.13373 -3.05104 0.07275 0.06036 -3.05913 3.12436 0.00486 0.26443 2.38668 -1.80631 -2.91409 -0.79184 1.29835 3.12031 -0.01777 0.00599 -3.13209 -3.09425 0.00997 -0.39748 -2.54304 1.65708 -2.51105 1.62658 -0.45649 1.64255 -0.50301 -2.58607 -1.67208 0.38892 2.46587 0.48012 2.54112 -1.66512 2.55416 -1.66802 0.40893 2.90810 -0.23826 -1.27989 1.85693 0.80293 -2.34342 -0.02300 3.13439 0.57359 -2.59216 -2.58659 0.53085 3.13866 0.00710 0.02149 -3.11007 -3.13086 0.00245 -0.01318 3.12013 -0.01307 3.13998 3.11844 -0.01170 -0.00373 -3.13947 -3.13686 0.01058 -0.00368 -3.13909 3.12634 -0.00907 0.01215 -3.13564 -3.13535 0.00005 -0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00006 0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00005 -0.00004 0.00005 -0.00003 0.00000 -0.00004 0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00002 0.00010 -0.00008 -0.00001 0.00002 -0.00013 0.00010 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00008 0.00009 -0.00017 0.00000 -0.00026 0.00002 -0.00022 0.00013 -0.00011 0.00009 0.00007 -0.00004 -0.00006 0.00015 0.00020 0.00022 0.00022 0.00028 0.00029 -0.00013 0.00006 -0.00019 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-1.80613 -2.91412 -0.79179 1.29839 3.12017 -0.01763 0.00596 -3.13184 -3.09410 0.00997 -0.39780 -2.54339 1.65668 -2.51144 1.62615 -0.45696 1.64212 -0.50347 -2.58658 -1.67164 0.38931 2.46633 0.48062 2.54158 -1.66460 2.55466 -1.66757 0.40945 2.90815 -0.23860 -1.27991 1.85653 0.80295 -2.34380 -0.02296 3.13448 0.57401 -2.59175 -2.58624 0.53119 3.13865 0.00713 0.02150 -3.11002 -3.13087 0.00245 -0.01321 3.12011 -0.01306 3.13999 3.11841 -0.01173 -0.00370 -3.13947 -3.13684 0.01058 -0.00370 -3.13911 3.12633 -0.00908 0.01214 -3.13563 -3.13533 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001114 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.194498e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 1.3814 1.3943 1.5055 1.4937 1.353 1.2928 1.5499 1.0974 1.1016 1.5481 1.0974 1.0999 1.1026 1.445 1.0988 1.3759 1.4115 1.3977 1.4001 1.3929 1.0888 1.3906 1.0898 1.3934 1.0921 1.3954 1.0922 1.0918 1.2123 1.204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 100.9358 124.7909 134.1698 110.6518 136.9217 112.3995 101.4562 112.6876 109.6386 113.4002 112.0705 107.5583 106.2057 112.6068 109.3917 112.0023 109.1858 107.4091 112.9647 101.6815 113.1858 110.2134 107.8351 110.8985 109.6112 136.0193 114.3691 103.9095 113.1235 128.5945 118.2746 121.011 118.9179 120.0566 119.5764 119.9533 120.4678 119.7242 119.0949 121.1792 120.6688 119.1815 120.1464 120.5264 119.3511 120.1216 119.4359 120.2832 120.28 116.1558 122.8389 120.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -1.0613 178.6747 175.6921 -4.572 1.4706 -179.5493 -174.8116 4.1685 3.4586 -175.2752 179.0124 0.2786 15.1507 136.7469 -103.4942 -166.9651 -45.3689 74.39 178.7803 -1.0184 0.3432 -179.4555 -177.2872 0.5713 -22.7738 -145.7054 94.9439 -143.8724 93.1959 -26.1548 94.1112 -28.8204 -148.1711 -95.8029 22.2838 141.2842 27.5088 145.5955 -95.4041 146.3427 -95.5706 23.4298 166.6219 -13.6512 -73.3325 106.3944 46.0048 -134.2683 -1.3176 179.5875 32.8644 -148.5195 -148.2006 30.4155 179.832 0.4067 1.2315 -178.1937 -179.3848 0.1405 -0.7552 178.7701 -0.749 179.9077 178.6732 -0.6701 -0.2139 -179.8784 -179.729 0.6064 -0.2111 -179.8564 179.1259 -0.5194 0.6959 -179.6588 -179.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0188791769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7042,1.1639,-.3104;1.7978,-.8739,-.1726;3.1241,-1.5331,.0354;3.9783,-.3025,.4144;3.3159,.8794,-.3292;3.0853,-2.3102,.8106;3.4807,-1.9962,-.9008;5.0458,-.4225,.1742;3.8444,1.1155,-1.2734;1.9701,.4173,-.5802;.5954,-1.2333,.0895;-.1531,-.0803,-.1255;3.8926,-.1318,1.4993;3.271,1.8001,.2825;-1.5047,-.1073,-.0454;-2.2663,1.0836,-.1644;-2.2091,-1.327,.1255;-3.6548,1.0357,-.1296;-1.7487,2.0402,-.2412;-3.597,-1.3433,.1581;-1.6297,-2.244,.2278;-4.3453,-.1691,.0272;-4.2124,1.9735,-.2188;-4.109,-2.3024,.2892;-5.4375,-.1921,.055;.7732,2.2252,.8908;1.0866,1.8134,2.0051;.2579,3.3282,.7494; 0.000000 2.316827 0.000000 3.639911 1.495553 0.000000 3.659994 2.329303 1.545203 0.000000 2.627157 2.324426 2.447352 1.545517 0.000000 4.358417 2.165004 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6.210677 4.308665 3.690816 2.412890 6.494410 5.601334 1.418620 0.000000 3.857737 4.043466 5.337923 6.278332 5.966575 5.428357 5.820233 7.311214 6.675947 4.583313 2.806359 2.417534 6.367604 6.311481 1.418828 2.428608 0.000000 4.364660 5.777507 7.251134 7.768624 6.975271 7.583422 7.791174 8.827164 7.586386 5.676749 4.822960 3.675270 7.808933 6.980008 2.436514 1.389725 2.781620 0.000000 2.605693 4.590725 6.048876 6.222322 5.196661 6.587885 6.638843 7.238977 5.762290 4.071695 4.039824 2.656327 6.290570 5.052642 2.170177 1.090393 3.418244 2.157455 0.000000 5.000618 5.425246 6.724815 7.650747 7.277706 6.783296 7.186142 8.691661 7.966792 5.885380 4.194407 3.679138 7.704521 7.554168 2.438635 2.786522 1.388317 2.397126 3.876090 0.000000 4.165425 3.712818 4.810432 5.937481 5.875700 4.751302 5.239351 6.919684 6.595895 4.549075 2.447816 2.643251 6.047572 6.354077 2.157759 3.410612 1.089609 3.871147 4.311486 2.164797 0.000000 5.233397 6.186611 7.592850 8.333664 7.740755 7.772472 8.089815 9.395612 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2.28350 2.29188 2.30158 2.33484 2.35079 2.35401 2.36277 2.39613 2.41406 2.42043 2.42844 2.44040 2.45726 2.49804 2.53246 2.54475 2.57452 2.60109 2.63467 2.65291 2.67763 2.69056 2.71201 2.71776 2.73813 2.75991 2.77179 2.80009 2.81147 2.82595 2.83826 2.87605 2.88707 2.89373 2.91734 2.94298 2.95044 2.96222 2.99916 3.03672 3.06390 3.09536 3.09591 3.13872 3.16533 3.21704 3.25930 3.30764 3.33266 3.46541 3.63061 3.75185 2-A. 4.5746 0.6992 0.6197 4.6690 -72.1389 -86.1129 -93.7189 -0.1619 -0.1633 0.3096 11.8513 -2.1226 -9.7287 -0.1619 -0.1633 0.3096 48.3876 -16.5210 -4.2431 3.9368 -6.7511 -2.7406 15.6307 -8.3045 -1.0757 2.6987 -3603.1165 -876.6750 -205.9183 -15.7350 -25.5940 -6.0837 -20.4435 -5.6461 -11.6898 -733.4910 -722.3547 -191.7213 -14.8159 -2.6360 -10.1004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7355,1.0165,.3064;1.8026,-.901,-.1155;3.1243,-1.5734,-.2948;4.0878,-.528,.3224;3.3493,.831,.2583;3.171,-2.5531,.1973;3.3169,-1.731,-1.3679;5.0575,-.4936,-.1902;3.6219,1.4274,-.6281;1.9696,.4105,.1721;.5557,-1.2331,-.1945;-.1159,-.0565,.0458;4.2806,-.7854,1.3743;3.514,1.4552,1.1474;-1.527,-.0752,.0218;-2.255,1.0422,-.3967;-2.1951,-1.2467,.3979;-3.6468,.9897,-.4119;-1.7329,1.9424,-.7169;-3.5848,-1.2878,.3682;-1.6114,-2.1152,.7023;-4.3186,-.1695,-.0292;-4.2092,1.867,-.7386;-4.0998,-2.2042,.6648;-5.4097,-.2044,-.0458;.5221,2.4494,.7161;1.5232,3.1144,.8754;-.5706,2.9195,.9024; 0.000000 2.234647 0.000000 3.574303 1.493689 0.000000 3.691073 2.356463 1.549897 0.000000 2.620862 2.352003 2.477488 1.548069 0.000000 4.322753 2.167912 1.097392 2.226529 3.389445 0.000000 4.125033 2.133194 1.101558 2.213286 3.034740 1.773994 0.000000 4.605092 3.281096 2.216771 1.097392 2.207648 2.819715 2.438763 0.000000 3.061627 2.998957 3.059939 2.223534 1.102576 4.090122 3.258130 2.437773 0.000000 1.381424 1.353016 2.342501 2.321688 1.444959 3.198011 2.961937 3.237866 2.098696 0.000000 2.311753 1.292801 2.592950 3.638678 3.502868 2.955566 3.041213 4.562094 4.082623 2.198881 0.000000 1.394319 2.102326 3.593831 4.239074 3.583365 4.130311 4.072640 5.197144 4.077625 2.140858 1.375945 0.000000 4.117675 2.893643 2.178064 1.099893 2.173802 2.396188 3.056540 1.770958 3.056076 2.866360 4.066477 4.650288 0.000000 2.936013 3.174215 3.377080 2.223328 1.098764 4.133730 4.064215 2.823058 1.779059 2.104251 4.216590 4.083523 2.378954 0.000000 2.528217 3.433295 4.896922 5.641102 4.965505 5.314360 5.304420 6.601215 5.402946 3.533423 2.392814 1.411506 6.005207 5.387181 0.000000 3.072112 4.507684 5.982333 6.573717 5.646414 6.536072 6.299188 7.474857 5.894054 4.309264 3.621894 2.445149 7.013588 5.986362 1.397699 0.000000 3.703943 4.045391 5.374279 6.324357 5.922633 5.526478 5.808211 7.315286 6.483939 4.488030 2.813950 2.421558 6.565159 6.360564 1.400113 2.423667 0.000000 4.440859 5.775747 7.240958 7.916275 7.029974 7.707497 7.537241 8.832578 7.285109 5.676344 4.759196 3.711035 8.317797 7.343433 2.411563 1.392908 2.786591 0.000000 2.827926 4.576743 6.010944 6.408106 5.292932 6.715192 6.278407 7.233314 5.380251 4.104336 3.949047 2.681826 6.926473 5.589556 2.158428 1.088828 3.409874 2.159578 0.000000 4.896841 5.422952 6.747861 7.710311 7.251505 6.875403 7.130544 8.696682 7.765445 5.811594 4.178978 3.695110 7.945440 7.650194 2.413501 2.789719 1.390638 2.408264 3.878362 0.000000 3.933480 3.714645 4.869749 5.928247 5.786711 4.828836 5.359254 6.920969 6.458105 4.414038 2.505717 2.627890 6.077453 6.262252 2.152187 3.404590 1.089806 3.876250 4.300392 2.165820 0.000000 5.202243 6.165409 7.578821 8.421421 7.738302 7.863018 7.907705 9.383089 8.121630 6.318134 4.991787 4.204947 8.734760 8.085468 2.793639 2.421130 2.419114 1.393430 3.408701 1.395353 3.413227 0.000000 5.124939 6.647704 8.112538 8.700694 7.694037 8.653346 8.365630 9.578328 7.844207 6.413132 5.710642 4.590257 9.141997 7.960824 3.397681 2.148518 3.878606 1.092058 2.477537 3.401158 4.968204 2.159323 0.000000 5.820750 6.094714 7.314776 8.364403 8.053999 7.294111 7.704744 9.354807 8.630418 6.626965 4.832694 4.568057 8.529206 8.461337 3.400728 3.881862 2.148396 3.400815 4.970464 1.092162 2.490279 2.160875 4.307679 0.000000 6.275232 7.246265 8.646728 9.510192 8.825305 8.899669 8.957289 10.472215 9.196345 7.408131 6.055343 5.296733 9.811066 9.154884 3.885435 3.410239 3.408371 2.160562 4.310307 2.162258 4.317209 1.091801 2.492457 2.493955 0.000000 1.505532 3.681931 4.896591 4.662024 3.289674 5.684328 5.443349 5.482030 3.529935 2.558971 3.793638 2.671354 5.002350 3.182145 3.324888 3.306208 4.598504 4.558852 2.719471 5.563739 5.038633 5.554021 4.984032 6.559004 6.542964 0.000000 2.312017 4.145308 5.090081 4.488958 2.988247 5.941105 5.632784 5.161895 3.084112 2.829323 4.580611 3.664638 4.802172 2.605856 4.495120 4.492984 5.750937 5.735868 3.809308 6.762299 6.099523 6.762326 6.084478 7.742687 7.741350 1.212305 0.000000 2.383724 4.611285 5.938955 5.824264 4.487985 6.666768 6.472522 6.672182 4.705947 3.644250 4.440239 3.130000 6.122291 4.346031 3.264686 2.837087 4.500071 3.861920 2.219818 5.203099 5.144988 4.945445 4.127952 6.226004 5.837391 1.203991 2.102968 0.000000 C11H13BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7191,1.0683,.1507;1.8192,-.8467,-.1902;3.1513,-1.4999,-.3634;4.1047,-.4019,.1729;3.3347,.9357,.0517;3.2308,-2.4497,.1805;3.3235,-1.7125,-1.4304;5.0617,-.3754,-.3635;3.5741,1.4876,-.8723;1.9632,.482,.0211;.5786,-1.2089,-.2216;-.1136,-.0353,-.0306;4.3265,-.5965,1.2324;3.5051,1.6114,.9011;-1.5242,-.085,-.0204;-2.2861,.9918,-.4824;-2.1574,-1.2478,.435;-3.6764,.9093,-.462;-1.7915,1.8838,-.8636;-3.5461,-1.3198,.4401;-1.5477,-2.0856,.7728;-4.3134,-.241,-.0007;-4.2654,1.755,-.8231;-4.0337,-2.229,.7985;-5.4036,-.2998,.0103;.4829,2.5169,.4862;1.4721,3.2106,.5853;-.6156,2.9733,.672; 1.7314340 0.3525622 0.3015682 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= 289 289 289 289 289 MxSgAt= 28 MxSgA2= 28. 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= 289 289 289 289 289 MxSgAt= 28 MxSgA2= 28. 1 0.7610 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 0.36514 0.01157 0.00098 0.00050 -0.00240 -0.00027 -0.00119 0.00008 0.00246 0.08774 0.01318 0.06358 -0.00003 0.00125 -0.01656 0.01274 0.01032 -0.00885 -0.00066 -0.00908 -0.00085 0.01191 0.00044 0.00041 -0.00094 0.04617 0.01062 0.00114 410.48893 13.00829 1.10320 0.56035 -2.69660 -1.18871 -5.33260 0.35671 11.01345 28.34771 4.25891 20.54204 -0.14021 5.57947 -18.61460 14.31990 11.59782 -9.94458 -2.96673 -10.20827 -3.82019 13.39148 1.96799 1.81791 -4.18182 66.22003 47.45160 5.11567 146.47266 4.64168 0.39365 0.19995 -0.96221 -0.42416 -1.90280 0.12728 3.92987 10.11517 1.51969 7.32991 -0.05003 1.99089 -6.64215 5.10970 4.13839 -3.54847 -1.05860 -3.64256 -1.36314 4.77841 0.70223 0.64868 -1.49218 23.62895 16.93191 1.82540 136.92437 4.33910 0.36799 0.18691 -0.89949 -0.39651 -1.77876 0.11899 3.67369 9.45578 1.42062 6.85209 -0.04677 1.86111 -6.20916 4.77660 3.86862 -3.31715 -0.98959 -3.40511 -1.27428 4.46692 0.65645 0.60639 -1.39491 22.08862 15.82815 1.70640 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 -0.285817 0.024127 0.000404 0.003088 0.012707 0.000494 0.000422 0.002169 0.007314 -0.146509 -0.067633 -0.183927 0.001806 0.007260 0.029056 -0.024043 -0.028189 0.020252 0.007686 0.017687 -0.001045 -0.030875 0.003160 0.002155 0.005603 -0.033707 -0.006911 -0.006573 -0.278024 0.026760 0.002666 -0.002080 -0.006536 0.000780 0.001497 -0.000993 -0.003587 -0.166673 -0.067845 -0.190750 -0.001548 -0.003560 0.012538 -0.031805 -0.029711 0.012735 -0.002234 0.013247 0.003152 -0.034450 -0.001332 -0.000760 -0.005047 0.019452 -0.002830 0.009525 0.563841 -0.050887 -0.003070 -0.001008 -0.006171 -0.001274 -0.001918 -0.001175 -0.003728 0.313181 0.135478 0.374677 -0.000258 -0.003700 -0.041594 0.055848 0.057900 -0.032988 -0.005452 -0.030934 -0.002107 0.065325 -0.001828 -0.001395 -0.000556 0.014256 0.009741 -0.002952 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 -0.089537 -0.007650 -0.003620 -0.004134 0.001452 -0.002031 -0.002489 -0.001241 0.001195 0.005545 -0.006514 -0.000002 -0.001491 0.003504 0.004726 0.003822 0.002130 0.001661 -0.001957 -0.000345 -0.000434 0.000738 0.000892 -0.000309 0.000652 0.003679 0.000082 -0.003049 0.272424 -0.006034 0.000057 0.002735 0.003070 0.000657 -0.000299 0.000617 -0.002627 0.051394 0.049785 -0.044656 0.002391 0.003400 -0.007793 0.007954 0.000788 -0.001886 -0.004892 -0.001149 -0.000282 -0.000138 -0.000363 -0.000092 -0.000247 0.006456 0.003806 -0.001135 -0.316420 -0.043143 -0.001615 -0.001985 0.000423 -0.001070 0.000126 -0.000305 -0.000105 0.006452 -0.033045 0.026331 -0.001070 0.001464 -0.010331 0.019144 0.009641 -0.006250 -0.001165 -0.006489 -0.001094 0.011840 -0.000063 -0.000139 0.000509 0.048407 0.002713 0.007702 -0.0683 0.9402 0.3336 0.9613 0.1516 -0.2303 0.2671 -0.3049 0.9142 -0.3838 -0.3652 0.749 -51.5 -49.005 100.505 -18.376 -17.486 35.863 -17.179 -16.346 33.525 1 C 13 0.0906 0.4084 0.9083 0.9755 0.1473 -0.1635 -0.2005 0.9008 -0.3851 -0.0709 0.024 0.0469 -9.512 3.218 6.294 -3.394 1.148 2.246 -3.173 1.074 2.1 2 C 13 0.3319 0.3991 0.8547 0.7512 0.4362 -0.4954 -0.5705 0.8065 -0.155 -0.0038 -0.0017 0.0055 -0.51 -0.233 0.743 -0.182 -0.083 0.265 -0.17 -0.078 0.248 3 C 13 0.4236 0.8885 0.1762 -0.4312 0.0268 0.9018 0.7966 -0.458 0.3945 -0.0044 -0.0024 0.0068 -0.596 -0.319 0.915 -0.213 -0.114 0.327 -0.199 -0.106 0.305 4 C 13 -0.0604 -0.6973 0.7142 -0.1632 0.7128 0.6821 0.9847 0.0754 0.1569 -0.0068 -0.0065 0.0133 -0.918 -0.867 1.786 -0.328 -0.309 0.637 -0.306 -0.289 0.596 5 C 13 0.2375 0.5292 0.8146 0.7274 0.4589 -0.5103 -0.6439 0.7137 -0.2759 -0.0018 -0.0012 0.003 -0.949 -0.666 1.615 -0.339 -0.238 0.576 -0.316 -0.222 0.539 6 H 1 0.307 0.1854 0.9335 0.7147 0.6027 -0.3548 -0.6284 0.7761 0.0525 -0.002 -0.0015 0.0035 -1.063 -0.816 1.878 -0.379 -0.291 0.67 -0.354 -0.272 0.627 7 H 1 0.2212 0.8684 0.4437 -0.2945 -0.3743 0.8793 0.9297 -0.3252 0.173 -0.0015 -0.0013 0.0027 -0.782 -0.668 1.45 -0.279 -0.238 0.517 -0.261 -0.223 0.484 8 H 1 0.2363 -0.2372 0.9423 -0.0443 0.9661 0.2543 0.9707 0.1018 -0.2178 -0.0044 -0.0037 0.008 -2.326 -1.958 4.284 -0.83 -0.699 1.529 -0.776 -0.653 1.429 9 H 1 -0.2868 0.9578 0.0178 0.9517 0.287 -0.1094 0.1099 0.0145 0.9938 -0.1682 -0.1507 0.319 -6.488 -5.814 12.302 -2.315 -2.075 4.389 -2.164 -1.939 4.103 10 N 14 0.9541 -0.1693 -0.2471 0.2005 0.9739 0.1066 0.2226 -0.1512 0.9631 -0.0794 -0.0728 0.1522 -3.061 -2.808 5.869 -1.092 -1.002 2.094 -1.021 -0.937 1.958 11 N 14 -0.3609 0.9299 -0.0715 0.9293 0.365 0.0568 -0.0789 0.046 0.9958 -0.1928 -0.1867 0.3794 -7.435 -7.199 14.634 -2.653 -2.569 5.222 -2.48 -2.401 4.881 12 N 14 0.1447 0.9296 0.3391 -0.5946 -0.1923 0.7807 0.7909 -0.3146 0.5249 -0.0022 -0.0018 0.004 -1.158 -0.969 2.127 -0.413 -0.346 0.759 -0.386 -0.323 0.709 13 H 1 -0.0102 -0.6776 0.7354 -0.3907 0.6797 0.6208 0.9204 0.281 0.2717 -0.0051 -0.0042 0.0093 -2.719 -2.261 4.98 -0.97 -0.807 1.777 -0.907 -0.754 1.661 14 H 1 0.0934 0.171 0.9808 -0.3263 0.936 -0.1321 0.9406 0.3078 -0.1432 -0.0441 0.0123 0.0318 -5.923 1.657 4.266 -2.113 0.591 1.522 -1.976 0.553 1.423 15 C 13 -0.1825 0.9656 -0.1851 0.978 0.1591 -0.1347 0.1006 0.2056 0.9735 -0.0362 -0.0245 0.0607 -4.857 -3.29 8.147 -1.733 -1.174 2.907 -1.62 -1.097 2.718 16 C 13 -0.4834 0.8708 -0.0893 0.8753 0.4795 -0.0625 0.0116 0.1084 0.994 -0.0319 -0.0271 0.059 -4.278 -3.634 7.912 -1.527 -1.297 2.823 -1.427 -1.212 2.639 17 C 13 0.0305 0.1318 0.9908 -0.2537 0.9598 -0.1198 0.9668 0.2477 -0.0627 -0.0339 0.0131 0.0208 -4.546 1.755 2.791 -1.622 0.626 0.996 -1.516 0.585 0.931 18 C 13 0.3249 0.3103 0.8934 0.0214 0.942 -0.335 0.9455 -0.128 -0.2994 -0.0076 -0.0019 0.0095 -4.074 -0.995 5.068 -1.454 -0.355 1.809 -1.359 -0.332 1.691 19 H 1 0.0239 0.1424 0.9895 0.0501 0.9884 -0.1435 0.9985 -0.053 -0.0165 -0.0319 0.0142 0.0177 -4.28 1.902 2.378 -1.527 0.679 0.849 -1.428 0.634 0.793 20 C 13 0.2579 0.2053 0.9441 0.9626 0.0298 -0.2694 -0.0834 0.9782 -0.19 -0.0024 -0.001 0.0034 -1.292 -0.523 1.815 -0.461 -0.186 0.648 -0.431 -0.174 0.605 21 H 1 -0.1462 0.9825 -0.1151 0.9893 0.1453 -0.0165 -5.0E-4 0.1162 0.9932 -0.0359 -0.0308 0.0667 -4.824 -4.128 8.952 -1.721 -1.473 3.194 -1.609 -1.377 2.986 22 C 13 0.0729 -0.0037 0.9973 -0.1866 0.9823 0.0173 0.9797 0.1874 -0.0709 -0.0019 -0.0015 0.0034 -0.989 -0.802 1.791 -0.353 -0.286 0.639 -0.33 -0.267 0.597 23 H 1 0.0441 0.2216 0.9741 0.0956 0.9697 -0.2249 0.9944 -0.103 -0.0216 -0.0014 -8.0E-4 0.0022 -0.763 -0.404 1.168 -0.272 -0.144 0.417 -0.255 -0.135 0.389 24 H 1 -0.0627 0.9916 -0.1134 0.0278 0.1153 0.9929 0.9976 0.0591 -0.0348 -0.0051 -5.0E-4 0.0057 -2.746 -0.269 3.015 -0.98 -0.096 1.076 -0.916 -0.09 1.006 25 H 1 0.8686 0.2938 -0.3991 -0.4904 0.6254 -0.6069 0.0713 0.7229 0.6873 -0.0354 -0.0304 0.0658 -6.066 -5.207 11.273 -2.164 -1.858 4.022 -2.023 -1.737 3.76 26 B 11 0.9679 0.1079 -0.2268 -0.1465 0.9761 -0.1605 0.2041 0.1886 0.9606 -0.0078 -0.0033 0.0111 -4.158 -1.755 5.913 -1.484 -0.626 2.11 -1.387 -0.585 1.972 27 H 1 1.79978599e+00 2.75098754e-01 2.43812117e-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 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 0.022119425 -0.071550734 -0.006024982 0.003732193 -0.011473219 -0.001792677 0.000585478 0.000402592 -0.002930020 0.001151677 -0.000926778 0.002151570 0.005584703 0.003875537 -0.003151399 -0.000138449 0.001307387 -0.000849495 -0.000711575 0.000072122 0.000902994 -0.001813518 0.000878368 0.000139386 -0.002610398 0.001236676 0.002830015 -0.036483710 0.028387403 0.019452591 -0.003101914 0.011588799 -0.007140499 0.043022947 0.039155078 0.003246873 0.000958442 -0.000405054 -0.000371690 0.005494955 -0.000985746 -0.001154682 -0.040237097 0.000325882 0.000318636 0.007419189 -0.009504919 0.004425024 0.008279453 0.006131914 -0.001131242 -0.004514939 0.001996346 0.001200290 -0.000379028 0.001754169 -0.003769979 -0.003713790 0.000018435 0.000411207 -0.000765165 -0.000414921 -0.000292487 0.005565220 0.000234888 -0.000437328 0.000492505 -0.000980221 0.000063430 0.000827013 0.001182588 -0.000093439 0.001271536 0.000188824 -0.000295635 -0.028029776 -0.004080933 -0.001802756 0.006641997 0.005836497 -0.007232973 0.009352624 -0.004250980 0.003329270 0.071550734 0.013393013 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7614 0.7553 0.7553 0.7591 0.7583 0.7595 0.7597 0.7599 0.7600 0.7598 0.7595 0.7592 0.7591 0.7591 0.7591 0.7590 0.7590 0.7590 open 1 1 1 -615.421363326346 -615.421365554138 -0.000002227792 -615.421365741470 -0.000000187332 -615.421365748998 -0.000000007528 -615.421365750344 -0.000000001345 -615.421365750489 -0.000000000145 -615.421365750523 -0.000000000034 -615.421365750544 -0.000000000022 -615.421365750552 -0.000000000008 -615.421365750566 -0.000000000014 -615.421365750552 0.000000000013 -615.421365751 11 0.7590 6.087539035990e+02 -3.273695043816e+03 1.124935577064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688498 LenY= 1572603957 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7590 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C H H H H N N N H H C C C C H C H C H H H B H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 -0.01133 -0.01584 0.00109 -0.00048 -0.00659 -0.00078 -0.00135 0.00001 0.00293 0.04359 0.02130 0.06872 0.00008 0.00191 -0.01692 0.00909 0.01052 -0.00682 -0.00081 -0.00637 -0.00066 0.00812 0.00046 0.00035 -0.00062 0.04405 -0.00589 -0.00597 -12.73466 -17.80543 1.22315 -0.53645 -7.40405 -3.49575 -6.05248 0.02448 13.11090 14.08307 6.88097 22.20531 0.36357 8.53084 -19.02182 10.21510 11.82150 -7.66454 -3.62907 -7.15775 -2.93697 9.12937 2.06215 1.58578 -2.78316 63.18367 -26.32805 -26.70716 -4.54404 -6.35342 0.43645 -0.19142 -2.64195 -1.24737 -2.15968 0.00874 4.67829 5.02519 2.45530 7.92341 0.12973 3.04401 -6.78746 3.64500 4.21820 -2.73490 -1.29494 -2.55406 -1.04798 3.25759 0.73583 0.56585 -0.99310 22.54550 -9.39450 -9.52978 -4.24783 -5.93925 0.40800 -0.17894 -2.46973 -1.16606 -2.01889 0.00817 4.37333 4.69761 2.29525 7.40689 0.12127 2.84558 -6.34500 3.40739 3.94323 -2.55662 -1.21053 -2.38757 -0.97967 3.04523 0.68786 0.52896 -0.92836 21.07580 -8.78209 -8.90855 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 -0.104657 0.030249 0.001034 0.003012 0.007634 0.000590 0.000600 0.001878 0.005339 -0.164967 -0.097521 -0.262374 0.001931 0.006569 0.025141 -0.020898 -0.019625 0.014394 0.005973 0.013213 -0.000435 -0.019912 0.002609 0.001683 0.004019 -0.120852 0.001627 0.010696 -0.078901 0.028134 0.001574 -0.000602 -0.002359 0.000868 0.000653 -0.000706 -0.002739 -0.157448 -0.088453 -0.233924 -0.000569 -0.003108 0.010495 0.009178 -0.001922 0.004574 -0.002686 0.005400 0.002716 -0.017643 -0.001187 -0.000506 -0.003141 -0.088697 0.000226 -0.009954 0.183558 -0.058383 -0.002608 -0.002410 -0.005274 -0.001458 -0.001254 -0.001173 -0.002599 0.322415 0.185974 0.496298 -0.001362 -0.003461 -0.035637 0.011720 0.021547 -0.018968 -0.003288 -0.018613 -0.002281 0.037555 -0.001422 -0.001177 -0.000879 0.209549 -0.001853 -0.000742 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 0.000911 0.000470 -0.002772 -0.003286 0.000155 -0.001793 -0.001639 -0.001227 0.000881 -0.003459 0.001087 0.003742 -0.001919 0.000987 0.002798 0.000719 0.005945 0.001485 0.002742 0.000566 0.000982 0.000276 0.000809 0.000100 0.000713 -0.009151 0.022308 -0.019192 0.006785 -0.003528 -0.000620 -0.000092 -0.000475 0.000044 -0.001102 -0.000409 -0.003074 0.003818 0.009902 -0.004885 0.001071 0.002040 0.000995 0.000870 0.002963 0.000344 0.001735 0.000316 0.000193 -0.001759 0.000156 0.000175 -0.000028 0.028544 0.005419 -0.007113 -0.050062 0.014907 0.000466 -0.000062 0.000357 0.000054 0.001162 0.000103 -0.000242 -0.071547 -0.056301 -0.126276 -0.000640 0.000497 -0.012531 0.034953 0.029295 -0.012232 -0.002478 -0.011615 -0.001542 0.019786 -0.000090 -0.000125 0.000984 -0.086800 -0.001830 -0.000710 0.992 -0.1185 -0.0439 0.1244 0.9763 0.177 0.0219 -0.181 0.9832 -0.1051 -0.0879 0.1929 -14.099 -11.79 25.889 -5.031 -4.207 9.238 -4.703 -3.933 8.636 1 C 13 0.0389 -0.165 0.9855 0.9248 0.3794 0.027 -0.3784 0.9104 0.1674 -0.061 0.0303 0.0307 -8.188 4.071 4.117 -2.922 1.453 1.469 -2.731 1.358 1.373 2 C 13 0.161 -0.0032 0.9869 0.7248 0.6791 -0.1161 -0.6698 0.7341 0.1117 -0.0027 -0.0015 0.0042 -0.364 -0.196 0.56 -0.13 -0.07 0.2 -0.121 -0.066 0.187 3 C 13 0.4519 0.7584 0.4697 -0.2341 -0.4073 0.8828 0.8608 -0.5089 -0.0065 -0.0026 -0.0024 0.005 -0.349 -0.316 0.665 -0.124 -0.113 0.237 -0.116 -0.106 0.222 4 C 13 0.0378 -0.1211 0.9919 -0.0096 0.9925 0.1215 0.9992 0.0142 -0.0363 -0.0053 -0.0023 0.0077 -0.716 -0.311 1.027 -0.256 -0.111 0.366 -0.239 -0.104 0.343 5 C 13 -0.1232 -0.1172 0.9854 0.7236 0.669 0.17 -0.6792 0.734 0.0024 -0.0015 -0.0011 0.0025 -0.785 -0.564 1.348 -0.28 -0.201 0.481 -0.262 -0.188 0.45 6 H 1 0.2298 -0.2798 0.9322 0.7224 0.6908 0.0293 -0.6521 0.6667 0.3609 -0.0019 -0.001 0.0029 -1.0 -0.54 1.539 -0.357 -0.193 0.549 -0.334 -0.18 0.513 7 H 1 0.3132 0.543 0.7792 0.2228 0.7555 -0.6161 0.9232 -0.3665 -0.1156 -0.0013 -0.0012 0.0024 -0.675 -0.614 1.289 -0.241 -0.219 0.46 -0.225 -0.205 0.43 8 H 1 0.3286 -0.0672 0.9421 -0.0711 0.9929 0.0956 0.9418 0.0984 -0.3215 -0.0037 -0.0028 0.0065 -1.95 -1.508 3.457 -0.696 -0.538 1.234 -0.65 -0.503 1.153 9 H 1 0.5249 0.8429 0.1185 0.8511 -0.5183 -0.0831 0.0086 -0.1444 0.9895 -0.1697 -0.1632 0.3329 -6.543 -6.296 12.839 -2.335 -2.246 4.581 -2.183 -2.1 4.283 10 N 14 -0.6005 0.7806 0.1734 0.799 0.5944 0.0908 0.0322 -0.193 0.9807 -0.1018 -0.0956 0.1974 -3.926 -3.687 7.613 -1.401 -1.315 2.716 -1.31 -1.23 2.539 11 N 14 0.9443 -0.3255 -0.048 0.3289 0.9309 0.1588 -0.007 -0.1657 0.9861 -0.2634 -0.2541 0.5176 -10.159 -9.802 19.961 -3.625 -3.497 7.123 -3.389 -3.269 6.658 12 N 14 -0.0043 0.4811 0.8767 0.5299 0.7446 -0.4059 0.848 -0.4628 0.2582 -0.0017 -0.0016 0.0033 -0.917 -0.846 1.763 -0.327 -0.302 0.629 -0.306 -0.282 0.588 13 H 1 -0.1441 -0.3629 0.9206 -0.166 0.926 0.3391 0.9755 0.104 0.1937 -0.004 -0.0031 0.0071 -2.122 -1.655 3.777 -0.757 -0.591 1.348 -0.708 -0.552 1.26 14 H 1 -0.0259 0.2474 0.9686 -0.201 0.9478 -0.2474 0.9792 0.2011 -0.0252 -0.0389 0.0132 0.0257 -5.215 1.768 3.447 -1.861 0.631 1.23 -1.74 0.59 1.15 15 C 13 0.024 0.7194 -0.6942 0.9996 -0.029 0.0044 0.017 0.694 0.7197 -0.0245 -0.0209 0.0454 -3.292 -2.807 6.098 -1.175 -1.001 2.176 -1.098 -0.936 2.034 16 C 13 -0.6157 0.6815 -0.3956 0.7824 0.4689 -0.4099 0.0938 0.5619 0.8218 -0.0243 -0.0176 0.0419 -3.261 -2.364 5.625 -1.164 -0.843 2.007 -1.088 -0.788 1.876 17 C 13 -0.0233 0.3922 0.9196 -0.2416 0.8904 -0.3859 0.9701 0.2312 -0.074 -0.0242 0.0095 0.0147 -3.247 1.271 1.976 -1.158 0.454 0.705 -1.083 0.424 0.659 18 C 13 -0.2489 0.6707 0.6987 0.1048 -0.6985 0.7079 0.9628 0.2494 0.1036 -0.0063 -6.0E-4 0.0069 -3.353 -0.313 3.666 -1.196 -0.112 1.308 -1.118 -0.104 1.223 19 H 1 -0.0138 0.3751 0.9269 -0.1269 0.9188 -0.3738 0.9918 0.1228 -0.0349 -0.0233 0.01 0.0133 -3.129 1.348 1.781 -1.117 0.481 0.635 -1.044 0.45 0.594 20 C 13 -0.1984 0.296 0.9344 0.9527 -0.1659 0.2548 0.2304 0.9407 -0.2491 -0.0028 -6.0E-4 0.0034 -1.5 -0.296 1.795 -0.535 -0.106 0.641 -0.5 -0.099 0.599 21 H 1 -0.1871 0.9339 -0.3047 0.982 0.1857 -0.0339 -0.0249 0.3056 0.9518 -0.0242 -0.0198 0.044 -3.241 -2.657 5.898 -1.157 -0.948 2.105 -1.081 -0.886 1.967 22 C 13 -0.1436 0.5772 0.8039 -0.1416 0.792 -0.5939 0.9795 0.1991 0.0321 -0.0015 -0.0013 0.0028 -0.808 -0.675 1.483 -0.288 -0.241 0.529 -0.269 -0.225 0.495 23 H 1 -0.0655 0.1831 0.9809 -0.0302 0.9822 -0.1853 0.9974 0.0417 0.0588 -0.0012 -5.0E-4 0.0017 -0.647 -0.259 0.906 -0.231 -0.092 0.323 -0.216 -0.086 0.302 24 H 1 -0.0892 0.9352 -0.3428 -0.0475 0.3398 0.9393 0.9949 0.1 0.0142 -0.0036 -5.0E-4 0.0041 -1.904 -0.278 2.183 -0.679 -0.099 0.779 -0.635 -0.093 0.728 25 H 1 0.9892 0.1386 -0.0486 -0.1207 0.9556 0.2687 0.0837 -0.2599 0.962 -0.1235 -0.1119 0.2355 -21.152 -19.167 40.319 -7.547 -6.839 14.387 -7.055 -6.394 13.449 26 B 11 -0.6855 0.6877 0.2392 0.0913 -0.2447 0.9653 0.7224 0.6835 0.105 -0.0226 -9.0E-4 0.0235 -12.083 -0.468 12.55 -4.311 -0.167 4.478 -4.03 -0.156 4.186 27 H 1 PT11753.200S 2024-09-25T16:55:45.000 -14.53047 -14.51024 -14.47429 -10.37721 -10.36224 -10.35581 -10.34526 -10.33792 -10.33345 -10.30232 -10.30199 -10.30100 -10.30086 -10.29945 -6.81156 -1.19074 -1.06935 -0.97212 -0.94306 -0.91339 -0.84529 -0.83457 -0.83267 -0.76569 -0.72688 -0.71382 -0.68451 -0.67436 -0.63902 -0.61824 -0.60474 -0.57860 -0.56714 -0.56084 -0.53940 -0.53440 -0.52567 -0.52137 -0.50524 -0.48506 -0.47807 -0.47306 -0.45141 -0.44464 -0.43549 -0.42881 -0.40523 -0.40466 -0.38255 -0.37837 -0.33178 -0.32017 -0.21527 0.05301 0.06235 0.08967 0.11792 0.12419 0.14999 0.15367 0.16544 0.17736 0.18864 0.19848 0.20283 0.21196 0.21528 0.21948 0.23365 0.23807 0.24166 0.24371 0.25914 0.27140 0.27934 0.30479 0.31378 0.32011 0.34098 0.35312 0.37026 0.37388 0.37734 0.39241 0.39674 0.42291 0.42815 0.44441 0.45927 0.47345 0.47430 0.49167 0.50146 0.51390 0.52526 0.53512 0.54130 0.55952 0.56878 0.57376 0.58196 0.58402 0.59098 0.60452 0.62774 0.63022 0.65070 0.65978 0.66329 0.66562 0.69032 0.69438 0.70401 0.70846 0.71704 0.72215 0.72824 0.73137 0.73882 0.74184 0.74533 0.75158 0.75770 0.76177 0.77252 0.77760 0.78075 0.79098 0.80796 0.81361 0.83009 0.83092 0.83671 0.84693 0.87442 0.88557 0.90718 0.91325 0.92840 0.94402 0.95387 0.97544 1.00759 1.01072 1.04776 1.07300 1.08731 1.09216 1.12872 1.13947 1.16586 1.17501 1.19382 1.21793 1.25099 1.27962 1.29416 1.32044 1.33344 1.33916 1.34778 1.35480 1.36829 1.38323 1.39747 1.41253 1.41533 1.44435 1.46030 1.47300 1.53252 1.54541 1.56864 1.57699 1.61389 1.63870 1.65259 1.68247 1.69631 1.70690 1.75895 1.76140 1.77276 1.78280 1.78692 1.80292 1.80924 1.83242 1.83788 1.84414 1.84600 1.84947 1.85597 1.86768 1.87236 1.88120 1.89313 1.89428 1.90913 1.92522 1.93436 1.94958 1.96825 1.98177 1.98628 2.01248 2.02772 2.03227 2.04692 2.07053 2.07634 2.09867 2.11186 2.11984 2.12941 2.14165 2.16342 2.17705 2.20186 2.21792 2.23698 2.25221 2.26029 2.29713 2.31711 2.33911 2.34282 2.35872 2.36686 2.38381 2.39332 2.39906 2.42012 2.43477 2.43908 2.46721 2.48778 2.53483 2.56848 2.58346 2.62435 2.65142 2.68010 2.69244 2.69783 2.72158 2.72923 2.73407 2.75251 2.78666 2.80652 2.81238 2.82472 2.82762 2.85447 2.86709 2.88884 2.93813 2.95171 2.96395 2.96609 2.97923 3.02234 3.07595 3.08734 3.12313 3.14144 3.18074 3.24470 3.27387 3.33276 3.43482 3.47425 3.63736 3.76031 -14.52634 -14.50753 -14.47286 -10.37794 -10.36241 -10.35436 -10.34583 -10.33788 -10.33345 -10.30260 -10.30226 -10.30043 -10.30033 -10.29894 -6.80850 -1.18577 -1.06350 -0.96942 -0.94092 -0.91145 -0.84404 -0.83358 -0.83151 -0.76176 -0.72386 -0.71270 -0.68270 -0.67245 -0.63500 -0.61428 -0.59720 -0.57385 -0.56366 -0.55317 -0.53596 -0.53231 -0.52431 -0.52043 -0.50454 -0.48355 -0.47550 -0.47186 -0.44894 -0.44366 -0.43111 -0.42644 -0.40169 -0.39129 -0.37690 -0.36103 -0.32999 -0.30922 -0.00117 0.06132 0.06505 0.09576 0.11827 0.14319 0.15074 0.16335 0.16572 0.17718 0.18942 0.20006 0.20437 0.21322 0.21613 0.21993 0.23610 0.23864 0.24173 0.24487 0.26181 0.27209 0.28446 0.30585 0.31580 0.32293 0.34052 0.35432 0.37084 0.37476 0.37856 0.39512 0.40038 0.42419 0.43186 0.44838 0.46043 0.47557 0.48583 0.49247 0.50189 0.51971 0.52521 0.53575 0.54311 0.56072 0.56915 0.57451 0.58275 0.58664 0.59175 0.60617 0.62835 0.63123 0.65116 0.65967 0.66500 0.66700 0.69090 0.69555 0.70512 0.70961 0.71771 0.72276 0.72978 0.73221 0.73913 0.74219 0.74670 0.75339 0.75807 0.76310 0.77315 0.77882 0.78227 0.79222 0.80860 0.81479 0.83107 0.83352 0.83968 0.84916 0.87862 0.88737 0.90925 0.91426 0.93079 0.94718 0.95826 0.98220 1.01130 1.01502 1.05191 1.07632 1.08992 1.10721 1.13100 1.14546 1.16918 1.17705 1.20095 1.22212 1.25478 1.28094 1.29809 1.32254 1.33471 1.34045 1.34997 1.35631 1.36931 1.38406 1.39881 1.41405 1.41923 1.44687 1.46685 1.48587 1.53629 1.55047 1.56900 1.58213 1.61722 1.63991 1.65384 1.68396 1.69859 1.70966 1.76157 1.76348 1.77509 1.78349 1.78806 1.80351 1.80991 1.83327 1.83866 1.84485 1.84641 1.84977 1.85715 1.86918 1.87590 1.88165 1.89426 1.89583 1.90977 1.92545 1.93751 1.95320 1.97081 1.98586 1.99442 2.01437 2.03060 2.03304 2.04907 2.07087 2.07653 2.09954 2.11579 2.12190 2.13179 2.14406 2.16579 2.17779 2.20293 2.21956 2.23750 2.25339 2.26162 2.29772 2.31991 2.34195 2.34437 2.35997 2.37012 2.38441 2.39429 2.40004 2.42141 2.43593 2.43974 2.46978 2.48969 2.53814 2.57288 2.58675 2.62888 2.65403 2.68178 2.69443 2.69903 2.72432 2.73039 2.73514 2.75355 2.79018 2.81111 2.81359 2.82625 2.82853 2.85791 2.87065 2.89479 2.94314 2.95245 2.96490 2.96925 2.97999 3.02287 3.07840 3.09050 3.12363 3.14536 3.18246 3.24557 3.27693 3.33382 3.43714 3.47640 3.63982 3.76094 2-A. 1.40417313e+00 -9.05501816e-01 -2.28251278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5691 -2.3016 -0.5802 4.2862 -65.3222 -95.4162 -90.7486 -2.6600 -0.5870 -4.8324 18.5068 -11.5872 -6.9196 -2.6600 -0.5870 -4.8324 39.0954 -50.2313 -4.9599 -2.2863 -11.6737 -4.6849 15.5753 -7.9990 -5.0140 8.6751 -3496.2456 -1020.8835 -179.3959 -12.1498 -8.4733 -33.2194 -43.4871 -3.3523 -9.4875 -756.5557 -697.8927 -188.0497 -30.1654 -4.6937 -8.0779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -615.4213658 0.759003 0. 0.750059 4.373E-9 6.975E-6 13.6795503,-8.1125365,-5.5670137,-2.3562347,-0.2002967,-3.8014507 C01 [X(C11H13B1N3)] 1.3897069 -0.9228108 -0.2467172 0.000033484 0.000003967 0.000000214 -0.000006177 0.000017154 0.000002880 -0.000003579 -0.000000738 0.000010439 -0.000002078 0.000005951 -0.000011364 0.000009226 -0.000005905 0.000002475 0.000000221 -0.000000447 -0.000003446 -0.000003110 0.000002986 -0.000002270 0.000001102 0.000001067 0.000003706 0.000002470 -0.000001267 -0.000002799 0.000003663 -0.000003921 0.000009294 -0.000011966 0.000003388 -0.000003599 -0.000000771 -0.000030506 -0.000007731 -0.000003359 -0.000000029 0.000002743 0.000004618 0.000004026 -0.000000937 -0.000010031 0.000003288 0.000000921 -0.000010962 0.000002012 -0.000000663 0.000000522 0.000001285 0.000000388 0.000009149 0.000001577 -0.000001828 -0.000000784 -0.000003570 -0.000001542 -0.000008143 0.000004172 0.000000119 0.000000223 0.000001584 -0.000001107 0.000000495 -0.000006931 0.000001613 -0.000000079 0.000000385 0.000000052 -0.000000752 0.000000772 -0.000000216 0.000000288 0.000001079 0.000000631 -0.000014293 0.000002650 0.000002821 0.000002320 -0.000003536 -0.000001123 0.000008302 -0.000000492 0.000000330 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7355,1.0165,.3063;1.8026,-.901,-.1155;3.1243,-1.5734,-.2948;4.0878,-.528,.3224;3.3493,.8311,.2583;3.171,-2.5531,.1973;3.3169,-1.731,-1.3679;5.0575,-.4936,-.1902;3.6219,1.4274,-.6281;1.9696,.4105,.1721;.5557,-1.2331,-.1945;-.1159,-.0565,.0458;4.2806,-.7854,1.3743;3.514,1.4552,1.1474;-1.527,-.0752,.0218;-2.255,1.0422,-.3967;-2.1951,-1.2467,.3979;-3.6468,.9897,-.4119;-1.7329,1.9424,-.7169;-3.5848,-1.2878,.3682;-1.6114,-2.1152,.7023;-4.3186,-.1695,-.0292;-4.2092,1.867,-.7386;-4.0998,-2.2042,.6648;-5.4097,-.2044,-.0458;.5221,2.4494,.7161;1.5232,3.1144,.8754;-.5706,2.9195,.9024; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 78 C1[X(C11H13BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7355,1.0165,.3064;1.8026,-.901,-.1155;3.1243,-1.5734,-.2948;4.0878,-.528,.3224;3.3493,.831,.2583;3.171,-2.5531,.1973;3.3169,-1.731,-1.3679;5.0575,-.4936,-.1902;3.6219,1.4274,-.6281;1.9696,.4105,.1721;.5557,-1.2331,-.1945;-.1159,-.0565,.0458;4.2806,-.7854,1.3743;3.514,1.4552,1.1474;-1.527,-.0752,.0218;-2.255,1.0422,-.3967;-2.1951,-1.2467,.3979;-3.6468,.9897,-.4119;-1.7329,1.9424,-.7169;-3.5848,-1.2878,.3682;-1.6114,-2.1152,.7023;-4.3186,-.1695,-.0292;-4.2092,1.867,-.7386;-4.0998,-2.2042,.6648;-5.4097,-.2044,-.0458;.5221,2.4494,.7161;1.5232,3.1144,.8754;-.5706,2.9195,.9024; 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 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 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_rad.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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 1.3814 1.3943 1.5055 1.4937 1.353 1.2928 1.5499 1.0974 1.1016 1.5481 1.0974 1.0999 1.1026 1.445 1.0988 1.3759 1.4115 1.3977 1.4001 1.3929 1.0888 1.3906 1.0898 1.3934 1.0921 1.3954 1.0922 1.0918 1.2123 1.204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 100.9358 124.7909 134.1698 110.6518 136.9217 112.3995 101.4562 112.6876 109.6386 113.4002 112.0705 107.5583 106.2057 112.6068 109.3917 112.0023 109.1858 107.4091 112.9647 101.6815 113.1858 110.2134 107.8351 110.8985 109.6112 136.0193 114.3691 103.9095 113.1235 128.5945 118.2746 121.011 118.9179 120.0566 119.5764 119.9533 120.4678 119.7242 119.0949 121.1792 120.6688 119.1815 120.1464 120.5264 119.3511 120.1216 119.4359 120.2832 120.28 116.1558 122.8389 120.993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -1.0613 178.6747 175.6921 -4.572 1.4706 -179.5493 -174.8116 4.1685 3.4586 -175.2752 179.0124 0.2786 15.1507 136.7469 -103.4942 -166.9651 -45.3689 74.39 178.7803 -1.0184 0.3432 -179.4555 -177.2872 0.5713 -22.7738 -145.7054 94.9439 -143.8724 93.1959 -26.1548 94.1112 -28.8204 -148.1711 -95.8029 22.2838 141.2842 27.5088 145.5955 -95.4041 146.3427 -95.5706 23.4298 166.6219 -13.6512 -73.3325 106.3944 46.0048 -134.2683 -1.3176 179.5875 32.8644 -148.5195 -148.2006 30.4155 179.832 0.4067 1.2315 -178.1937 -179.3848 0.1405 -0.7552 178.7701 -0.749 179.9077 178.6732 -0.6701 -0.2139 -179.8784 -179.729 0.6064 -0.2111 -179.8564 179.1259 -0.5194 0.6959 -179.6588 -179.6422 0.0031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00303 0.00470 0.00810 0.00867 0.01158 0.01341 0.01763 0.01836 0.01938 0.02023 0.02384 0.02494 0.02562 0.02747 0.02806 0.02983 0.03045 0.03310 0.03527 0.03986 0.04054 0.04472 0.04688 0.05653 0.06230 0.06585 0.07167 0.07794 0.08291 0.09059 0.09879 0.09950 0.10921 0.11293 0.11659 0.12206 0.12487 0.15013 0.18144 0.18548 0.19240 0.19727 0.20996 0.22736 0.23087 0.23512 0.24362 0.24586 0.25186 0.27469 0.29106 0.30471 0.30955 0.32396 0.33156 0.33974 0.34305 0.34412 0.34987 0.35060 0.35494 0.36384 0.36409 0.36561 0.36625 0.37082 0.37344 0.39340 0.43091 0.43744 0.45548 0.48593 0.49434 0.50084 0.51482 0.53778 0.63096 Angle between quadratic step and forces= 79.63 degrees. 1 2 0.00042262 0.00000009 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.61051 2.63488 2.84504 2.82266 2.55683 2.44304 2.92888 2.07377 2.08164 2.92543 2.07377 2.07850 2.08357 2.73058 2.07636 2.60016 2.66736 2.64127 2.64583 2.63222 2.05759 2.62793 2.05944 2.63320 2.06369 2.63684 2.06389 2.06320 2.29092 2.27521 1.76166 2.17801 2.34170 1.93124 2.38973 1.96174 1.77074 1.96677 1.91355 1.97921 1.95600 1.87725 1.85364 1.96536 1.90924 1.95481 1.90565 1.87464 1.97161 1.77468 1.97547 1.92359 1.88208 1.93554 1.91308 2.37398 1.99612 1.81356 1.97438 2.24440 2.06428 2.11204 2.07551 2.09538 2.08700 2.09358 2.10256 2.08958 2.07860 2.11498 2.10607 2.08011 2.09695 2.10358 2.08307 2.09652 2.08455 2.09934 2.09928 2.02730 2.14394 2.11173 -0.01852 3.11846 3.06641 -0.07980 0.02567 -3.13373 -3.05104 0.07275 0.06036 -3.05913 3.12436 0.00486 0.26443 2.38668 -1.80631 -2.91409 -0.79184 1.29835 3.12031 -0.01777 0.00599 -3.13209 -3.09425 0.00997 -0.39748 -2.54304 1.65708 -2.51105 1.62658 -0.45649 1.64255 -0.50301 -2.58607 -1.67208 0.38892 2.46587 0.48012 2.54112 -1.66512 2.55416 -1.66802 0.40893 2.90810 -0.23826 -1.27989 1.85693 0.80293 -2.34342 -0.02300 3.13439 0.57359 -2.59216 -2.58659 0.53085 3.13866 0.00710 0.02149 -3.11007 -3.13086 0.00245 -0.01318 3.12013 -0.01307 3.13998 3.11844 -0.01170 -0.00373 -3.13947 -3.13686 0.01058 -0.00368 -3.13909 3.12634 -0.00907 0.01215 -3.13564 -3.13535 0.00005 -0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 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-0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00009 -0.00010 -0.00005 0.00000 0.00004 -0.00005 0.00010 -0.00009 0.00006 -0.00005 0.00002 -0.00008 0.00010 -0.00005 0.00005 -0.00006 0.00003 -0.00005 -0.00007 0.00006 -0.00002 0.00000 0.00008 -0.00003 0.00008 -0.00005 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00009 -0.00055 0.00010 -0.00054 -0.00008 -0.00017 -0.00010 -0.00018 -0.00003 -0.00007 -0.00002 -0.00005 0.00020 0.00029 0.00031 -0.00002 0.00007 0.00010 -0.00024 0.00025 -0.00008 0.00041 0.00025 0.00003 -0.00053 -0.00060 -0.00067 -0.00065 -0.00072 -0.00079 -0.00069 -0.00076 -0.00082 0.00075 0.00066 0.00073 0.00085 0.00076 0.00083 0.00088 0.00079 0.00086 0.00009 -0.00057 -0.00001 -0.00067 0.00003 -0.00063 0.00004 0.00011 0.00065 0.00063 0.00056 0.00054 -0.00002 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00008 -0.00000 0.00002 0.00002 0.00004 -0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00009 -0.00010 -0.00005 0.00000 0.00004 -0.00005 0.00010 -0.00009 0.00006 -0.00005 0.00002 -0.00008 0.00010 -0.00005 0.00005 -0.00006 0.00003 -0.00005 -0.00007 0.00006 -0.00002 0.00000 0.00008 -0.00003 0.00008 -0.00005 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00009 -0.00055 0.00010 -0.00054 -0.00008 -0.00017 -0.00010 -0.00018 -0.00003 -0.00007 -0.00002 -0.00005 0.00020 0.00029 0.00031 -0.00002 0.00007 0.00010 -0.00024 0.00025 -0.00008 0.00041 0.00025 0.00003 -0.00053 -0.00060 -0.00067 -0.00065 -0.00072 -0.00079 -0.00069 -0.00076 -0.00082 0.00075 0.00066 0.00073 0.00085 0.00076 0.00083 0.00088 0.00079 0.00086 0.00009 -0.00057 -0.00001 -0.00067 0.00003 -0.00063 0.00004 0.00011 0.00065 0.00063 0.00056 0.00054 -0.00002 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 2.61049 2.63495 2.84503 2.82267 2.55683 2.44305 2.92885 2.07376 2.08166 2.92535 2.07377 2.07851 2.08358 2.73061 2.07636 2.60011 2.66740 2.64127 2.64582 2.63219 2.05759 2.62794 2.05944 2.63322 2.06369 2.63682 2.06389 2.06320 2.29093 2.27519 1.76168 2.17810 2.34160 1.93119 2.38974 1.96178 1.77070 1.96687 1.91346 1.97927 1.95595 1.87726 1.85356 1.96546 1.90920 1.95486 1.90560 1.87467 1.97156 1.77460 1.97553 1.92357 1.88208 1.93562 1.91305 2.37406 1.99607 1.81355 1.97437 2.24436 2.06432 2.11203 2.07551 2.09539 2.08700 2.09355 2.10259 2.08959 2.07859 2.11498 2.10607 2.08012 2.09694 2.10357 2.08308 2.09652 2.08456 2.09933 2.09928 2.02725 2.14395 2.11177 -0.01843 3.11792 3.06650 -0.08034 0.02558 -3.13389 -3.05114 0.07257 0.06033 -3.05919 3.12434 0.00481 0.26463 2.38698 -1.80600 -2.91411 -0.79176 1.29845 3.12006 -0.01753 0.00591 -3.13168 -3.09400 0.01000 -0.39801 -2.54364 1.65641 -2.51170 1.62585 -0.45728 1.64186 -0.50377 -2.58690 -1.67133 0.38958 2.46661 0.48097 2.54188 -1.66428 2.55504 -1.66724 0.40979 2.90819 -0.23883 -1.27991 1.85626 0.80296 -2.34406 -0.02296 3.13451 0.57424 -2.59152 -2.58603 0.53139 3.13864 0.00710 0.02149 -3.11004 -3.13085 0.00246 -0.01319 3.12011 -0.01306 3.13999 3.11842 -0.01171 -0.00372 -3.13947 -3.13685 0.01059 -0.00370 -3.13911 3.12633 -0.00908 0.01214 -3.13563 -3.13534 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001784 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.997605e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 1.3814 1.3943 1.5055 1.4937 1.353 1.2928 1.5499 1.0974 1.1016 1.5481 1.0974 1.0999 1.1026 1.445 1.0988 1.3759 1.4115 1.3977 1.4001 1.3929 1.0888 1.3906 1.0898 1.3934 1.0921 1.3954 1.0922 1.0918 1.2123 1.204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 100.9358 124.7909 134.1698 110.6518 136.9217 112.3995 101.4562 112.6876 109.6386 113.4002 112.0705 107.5583 106.2057 112.6068 109.3917 112.0023 109.1858 107.4091 112.9647 101.6815 113.1858 110.2134 107.8351 110.8985 109.6112 136.0193 114.3691 103.9095 113.1235 128.5945 118.2746 121.011 118.9179 120.0566 119.5764 119.9533 120.4678 119.7242 119.0949 121.1792 120.6688 119.1815 120.1464 120.5264 119.3511 120.1216 119.4359 120.2832 120.28 116.1558 122.8389 120.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -1.0613 178.6747 175.6921 -4.572 1.4706 -179.5493 -174.8116 4.1685 3.4586 -175.2752 179.0124 0.2786 15.1507 136.7469 -103.4942 -166.9651 -45.3689 74.39 178.7803 -1.0184 0.3432 -179.4555 -177.2872 0.5713 -22.7738 -145.7054 94.9439 -143.8724 93.1959 -26.1548 94.1112 -28.8204 -148.1711 -95.8029 22.2838 141.2842 27.5088 145.5955 -95.4041 146.3427 -95.5706 23.4298 166.6219 -13.6512 -73.3325 106.3944 46.0048 -134.2683 -1.3176 179.5875 32.8644 -148.5195 -148.2006 30.4155 179.832 0.4067 1.2315 -178.1937 -179.3848 0.1405 -0.7552 178.7701 -0.749 179.9077 178.6732 -0.6701 -0.2139 -179.8784 -179.729 0.6064 -0.2111 -179.8564 179.1259 -0.5194 0.6959 -179.6588 -179.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 275 A 275 466 290 53 52 924.6029881060 28 28 28 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 -0.0187907035 0.000000 2.234647 0.000000 3.574303 1.493689 0.000000 3.691073 2.356463 1.549897 0.000000 2.620862 2.352003 2.477488 1.548069 0.000000 4.322753 2.167912 1.097392 2.226529 3.389445 0.000000 4.125033 2.133194 1.101558 2.213286 3.034740 1.773994 0.000000 4.605092 3.281096 2.216771 1.097392 2.207648 2.819715 2.438763 0.000000 3.061627 2.998957 3.059939 2.223534 1.102576 4.090122 3.258130 2.437773 0.000000 1.381424 1.353016 2.342501 2.321688 1.444959 3.198011 2.961937 3.237866 2.098696 0.000000 2.311753 1.292801 2.592950 3.638678 3.502868 2.955566 3.041213 4.562094 4.082623 2.198881 0.000000 1.394319 2.102326 3.593831 4.239074 3.583365 4.130311 4.072640 5.197144 4.077625 2.140858 1.375945 0.000000 4.117675 2.893643 2.178064 1.099893 2.173802 2.396188 3.056540 1.770958 3.056076 2.866360 4.066477 4.650288 0.000000 2.936013 3.174215 3.377080 2.223328 1.098764 4.133730 4.064215 2.823058 1.779059 2.104251 4.216590 4.083523 2.378954 0.000000 2.528217 3.433295 4.896922 5.641102 4.965505 5.314360 5.304420 6.601215 5.402946 3.533423 2.392814 1.411506 6.005207 5.387181 0.000000 3.072112 4.507684 5.982333 6.573717 5.646414 6.536072 6.299188 7.474857 5.894054 4.309264 3.621894 2.445149 7.013588 5.986362 1.397699 0.000000 3.703943 4.045391 5.374279 6.324357 5.922633 5.526478 5.808211 7.315286 6.483939 4.488030 2.813950 2.421558 6.565159 6.360564 1.400113 2.423667 0.000000 4.440859 5.775747 7.240958 7.916275 7.029974 7.707497 7.537241 8.832578 7.285109 5.676344 4.759196 3.711035 8.317797 7.343433 2.411563 1.392908 2.786591 0.000000 2.827926 4.576743 6.010944 6.408106 5.292932 6.715192 6.278407 7.233314 5.380251 4.104336 3.949047 2.681826 6.926473 5.589556 2.158428 1.088828 3.409874 2.159578 0.000000 4.896841 5.422952 6.747861 7.710311 7.251505 6.875403 7.130544 8.696682 7.765445 5.811594 4.178978 3.695110 7.945440 7.650194 2.413501 2.789719 1.390638 2.408264 3.878362 0.000000 3.933480 3.714645 4.869749 5.928247 5.786711 4.828836 5.359254 6.920969 6.458105 4.414038 2.505717 2.627890 6.077453 6.262252 2.152187 3.404590 1.089806 3.876250 4.300392 2.165820 0.000000 5.202243 6.165409 7.578821 8.421421 7.738302 7.863018 7.907705 9.383089 8.121630 6.318134 4.991787 4.204947 8.734760 8.085468 2.793639 2.421130 2.419114 1.393430 3.408701 1.395353 3.413227 0.000000 5.124939 6.647704 8.112538 8.700694 7.694037 8.653346 8.365630 9.578328 7.844207 6.413132 5.710642 4.590257 9.141997 7.960824 3.397681 2.148518 3.878606 1.092058 2.477537 3.401158 4.968204 2.159323 0.000000 5.820750 6.094714 7.314776 8.364403 8.053999 7.294111 7.704744 9.354807 8.630418 6.626965 4.832694 4.568057 8.529206 8.461337 3.400728 3.881862 2.148396 3.400815 4.970464 1.092162 2.490279 2.160875 4.307679 0.000000 6.275232 7.246265 8.646728 9.510192 8.825305 8.899669 8.957289 10.472215 9.196345 7.408131 6.055343 5.296733 9.811066 9.154884 3.885435 3.410239 3.408371 2.160562 4.310307 2.162258 4.317209 1.091801 2.492457 2.493955 0.000000 1.505532 3.681931 4.896591 4.662024 3.289674 5.684328 5.443349 5.482030 3.529935 2.558971 3.793638 2.671354 5.002350 3.182145 3.324888 3.306208 4.598504 4.558852 2.719471 5.563739 5.038633 5.554021 4.984032 6.559004 6.542964 0.000000 2.312017 4.145308 5.090081 4.488958 2.988247 5.941105 5.632784 5.161895 3.084112 2.829323 4.580611 3.664638 4.802172 2.605856 4.495120 4.492984 5.750937 5.735868 3.809308 6.762299 6.099523 6.762326 6.084478 7.742687 7.741350 1.212305 0.000000 2.383724 4.611285 5.938955 5.824264 4.487985 6.666768 6.472522 6.672182 4.705947 3.644250 4.440239 3.130000 6.122291 4.346031 3.264686 2.837087 4.500071 3.861920 2.219818 5.203099 5.144988 4.945445 4.127952 6.226004 5.837391 1.203991 2.102968 0.000000 C11H13BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7191,1.0683,.1507;1.8192,-.8467,-.1902;3.1513,-1.4999,-.3634;4.1047,-.4019,.1729;3.3347,.9357,.0517;3.2308,-2.4497,.1805;3.3235,-1.7125,-1.4304;5.0617,-.3754,-.3635;3.5741,1.4876,-.8723;1.9632,.482,.0211;.5786,-1.2089,-.2216;-.1136,-.0353,-.0306;4.3265,-.5965,1.2324;3.5051,1.6114,.9011;-1.5242,-.085,-.0204;-2.2861,.9918,-.4824;-2.1574,-1.2478,.435;-3.6764,.9093,-.462;-1.7915,1.8838,-.8636;-3.5461,-1.3198,.4401;-1.5477,-2.0856,.7728;-4.3134,-.241,-.0007;-4.2654,1.755,-.8231;-4.0337,-2.229,.7985;-5.4036,-.2998,.0103;.4829,2.5169,.4862;1.4721,3.2106,.5853;-.6156,2.9733,.672; 1.7314340 0.3525622 0.3015682 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= 289 289 289 289 289 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -615.421365750563 -615.421365751 1 0.7590 6.087539032186e+02 -3.273695044000e+03 1.124935577628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688498 LenY= 1572603957 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7590 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8436 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.69D-14 1.15D-09 XBig12= 1.93D+02 4.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.69D-14 1.15D-09 XBig12= 2.42D+01 9.95D-01. 84 vectors produced by pass 2 Test12= 2.69D-14 1.15D-09 XBig12= 6.83D-01 1.68D-01. 84 vectors produced by pass 3 Test12= 2.69D-14 1.15D-09 XBig12= 1.38D-02 1.41D-02. 84 vectors produced by pass 4 Test12= 2.69D-14 1.15D-09 XBig12= 1.81D-04 1.44D-03. 84 vectors produced by pass 5 Test12= 2.69D-14 1.15D-09 XBig12= 1.97D-06 1.10D-04. 84 vectors produced by pass 6 Test12= 2.69D-14 1.15D-09 XBig12= 1.83D-08 1.05D-05. 49 vectors produced by pass 7 Test12= 2.69D-14 1.15D-09 XBig12= 1.66D-10 1.10D-06. 10 vectors produced by pass 8 Test12= 2.69D-14 1.15D-09 XBig12= 1.37D-12 9.24D-08. 3 vectors produced by pass 9 Test12= 2.69D-14 1.15D-09 XBig12= 1.02D-14 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 650 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.281 5.594 165.560 0.511 -2.652 88.021 199.499 4.487 185.304 0.180 -8.424 108.662 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 -0.01133 -0.01584 0.00109 -0.00048 -0.00659 -0.00078 -0.00135 0.00001 0.00293 0.04359 0.02130 0.06872 0.00008 0.00191 -0.01692 0.00909 0.01052 -0.00682 -0.00081 -0.00637 -0.00066 0.00812 0.00046 0.00035 -0.00062 0.04405 -0.00589 -0.00597 -12.73473 -17.80542 1.22315 -0.53645 -7.40405 -3.49575 -6.05248 0.02448 13.11090 14.08308 6.88095 22.20536 0.36357 8.53084 -19.02191 10.21517 11.82160 -7.66463 -3.62909 -7.15784 -2.93700 9.12944 2.06218 1.58581 -2.78318 63.18370 -26.32806 -26.70717 -4.54407 -6.35342 0.43645 -0.19142 -2.64195 -1.24737 -2.15968 0.00874 4.67830 5.02519 2.45530 7.92342 0.12973 3.04402 -6.78749 3.64503 4.21824 -2.73493 -1.29495 -2.55410 -1.04799 3.25761 0.73584 0.56586 -0.99311 22.54551 -9.39451 -9.52978 -4.24785 -5.93925 0.40800 -0.17894 -2.46973 -1.16606 -2.01889 0.00817 4.37333 4.69761 2.29524 7.40691 0.12127 2.84558 -6.34503 3.40741 3.94326 -2.55664 -1.21053 -2.38760 -0.97968 3.04525 0.68787 0.52897 -0.92837 21.07581 -8.78210 -8.90855 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 -0.104657 0.030249 0.001034 0.003012 0.007633 0.000590 0.000600 0.001878 0.005339 -0.164967 -0.097521 -0.262374 0.001931 0.006569 0.025141 -0.020898 -0.019625 0.014394 0.005973 0.013213 -0.000435 -0.019912 0.002609 0.001683 0.004019 -0.120852 0.001627 0.010696 -0.078901 0.028134 0.001574 -0.000602 -0.002359 0.000868 0.000653 -0.000706 -0.002739 -0.157449 -0.088453 -0.233924 -0.000569 -0.003108 0.010496 0.009178 -0.001922 0.004574 -0.002686 0.005400 0.002716 -0.017643 -0.001187 -0.000506 -0.003141 -0.088697 0.000226 -0.009954 0.183557 -0.058383 -0.002608 -0.002410 -0.005274 -0.001458 -0.001254 -0.001173 -0.002599 0.322415 0.185974 0.496298 -0.001362 -0.003461 -0.035637 0.011720 0.021547 -0.018968 -0.003288 -0.018613 -0.002281 0.037555 -0.001422 -0.001177 -0.000879 0.209549 -0.001853 -0.000742 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 0.000911 0.000470 -0.002772 -0.003286 0.000155 -0.001793 -0.001639 -0.001227 0.000881 -0.003459 0.001087 0.003742 -0.001919 0.000987 0.002798 0.000719 0.005945 0.001485 0.002742 0.000566 0.000982 0.000276 0.000809 0.000100 0.000713 -0.009151 0.022308 -0.019192 0.006785 -0.003528 -0.000620 -0.000092 -0.000475 0.000044 -0.001102 -0.000409 -0.003074 0.003818 0.009902 -0.004885 0.001071 0.002040 0.000995 0.000870 0.002963 0.000344 0.001735 0.000316 0.000193 -0.001759 0.000156 0.000175 -0.000028 0.028544 0.005419 -0.007113 -0.050062 0.014907 0.000466 -0.000062 0.000357 0.000054 0.001162 0.000103 -0.000242 -0.071547 -0.056301 -0.126276 -0.000640 0.000497 -0.012532 0.034953 0.029295 -0.012232 -0.002478 -0.011615 -0.001542 0.019786 -0.000090 -0.000125 0.000984 -0.086800 -0.001830 -0.000710 0.992 -0.1185 -0.0439 0.1244 0.9763 0.177 0.0219 -0.181 0.9832 -0.1051 -0.0879 0.1929 -14.099 -11.79 25.889 -5.031 -4.207 9.238 -4.703 -3.933 8.636 1 C 13 0.0389 -0.165 0.9855 0.9248 0.3794 0.027 -0.3784 0.9104 0.1674 -0.061 0.0303 0.0307 -8.188 4.071 4.117 -2.922 1.453 1.469 -2.731 1.358 1.373 2 C 13 0.161 -0.0032 0.9869 0.7248 0.6791 -0.1161 -0.6698 0.7341 0.1117 -0.0027 -0.0015 0.0042 -0.364 -0.196 0.56 -0.13 -0.07 0.2 -0.121 -0.066 0.187 3 C 13 0.4519 0.7584 0.4697 -0.2341 -0.4073 0.8828 0.8608 -0.5089 -0.0065 -0.0026 -0.0024 0.005 -0.349 -0.316 0.665 -0.124 -0.113 0.237 -0.116 -0.106 0.222 4 C 13 0.0378 -0.1211 0.9919 -0.0096 0.9925 0.1215 0.9992 0.0142 -0.0363 -0.0053 -0.0023 0.0077 -0.716 -0.311 1.027 -0.256 -0.111 0.366 -0.239 -0.104 0.343 5 C 13 -0.1232 -0.1172 0.9854 0.7236 0.669 0.17 -0.6792 0.734 0.0024 -0.0015 -0.0011 0.0025 -0.785 -0.564 1.348 -0.28 -0.201 0.481 -0.262 -0.188 0.45 6 H 1 0.2298 -0.2798 0.9322 0.7224 0.6908 0.0293 -0.6521 0.6667 0.3609 -0.0019 -0.001 0.0029 -1.0 -0.54 1.539 -0.357 -0.193 0.549 -0.334 -0.18 0.513 7 H 1 0.3132 0.543 0.7792 0.2228 0.7555 -0.6161 0.9232 -0.3665 -0.1156 -0.0013 -0.0012 0.0024 -0.675 -0.614 1.289 -0.241 -0.219 0.46 -0.225 -0.205 0.43 8 H 1 0.3286 -0.0672 0.9421 -0.0711 0.9929 0.0956 0.9418 0.0984 -0.3215 -0.0037 -0.0028 0.0065 -1.95 -1.508 3.457 -0.696 -0.538 1.234 -0.65 -0.503 1.153 9 H 1 0.5249 0.8429 0.1185 0.8511 -0.5183 -0.0831 0.0086 -0.1444 0.9895 -0.1697 -0.1632 0.3329 -6.543 -6.296 12.839 -2.335 -2.246 4.581 -2.183 -2.1 4.283 10 N 14 -0.6005 0.7806 0.1734 0.799 0.5944 0.0908 0.0322 -0.193 0.9807 -0.1018 -0.0956 0.1974 -3.926 -3.687 7.613 -1.401 -1.315 2.716 -1.31 -1.23 2.539 11 N 14 0.9443 -0.3255 -0.048 0.3289 0.9309 0.1588 -0.007 -0.1657 0.9861 -0.2634 -0.2541 0.5176 -10.159 -9.802 19.961 -3.625 -3.497 7.123 -3.389 -3.269 6.658 12 N 14 -0.0043 0.4811 0.8767 0.5299 0.7446 -0.4059 0.848 -0.4628 0.2582 -0.0017 -0.0016 0.0033 -0.917 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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 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7355,1.0165,.3064;1.8026,-.901,-.1155;3.1243,-1.5734,-.2948;4.0878,-.528,.3224;3.3493,.831,.2583;3.171,-2.5531,.1973;3.3169,-1.731,-1.3679;5.0575,-.4936,-.1902;3.6219,1.4274,-.6281;1.9696,.4105,.1721;.5557,-1.2331,-.1945;-.1159,-.0565,.0458;4.2806,-.7854,1.3743;3.514,1.4552,1.1474;-1.527,-.0752,.0218;-2.255,1.0422,-.3967;-2.1951,-1.2467,.3979;-3.6468,.9897,-.4119;-1.7329,1.9424,-.7169;-3.5848,-1.2878,.3682;-1.6114,-2.1152,.7023;-4.3186,-.1695,-.0292;-4.2092,1.867,-.7386;-4.0998,-2.2042,.6648;-5.4097,-.2044,-.0458;.5221,2.4494,.7161;1.5232,3.1144,.8754;-.5706,2.9195,.9024; chk=39_rad.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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 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 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 647 A 647 986 735 53 52 924.6029881060 28 28 28 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 -0.0187907035 0.000000 2.234647 0.000000 3.574303 1.493689 0.000000 3.691073 2.356463 1.549897 0.000000 2.620862 2.352003 2.477488 1.548069 0.000000 4.322753 2.167912 1.097392 2.226529 3.389445 0.000000 4.125033 2.133194 1.101558 2.213286 3.034740 1.773994 0.000000 4.605092 3.281096 2.216771 1.097392 2.207648 2.819715 2.438763 0.000000 3.061627 2.998957 3.059939 2.223534 1.102576 4.090122 3.258130 2.437773 0.000000 1.381424 1.353016 2.342501 2.321688 1.444959 3.198011 2.961937 3.237866 2.098696 0.000000 2.311753 1.292801 2.592950 3.638678 3.502868 2.955566 3.041213 4.562094 4.082623 2.198881 0.000000 1.394319 2.102326 3.593831 4.239074 3.583365 4.130311 4.072640 5.197144 4.077625 2.140858 1.375945 0.000000 4.117675 2.893643 2.178064 1.099893 2.173802 2.396188 3.056540 1.770958 3.056076 2.866360 4.066477 4.650288 0.000000 2.936013 3.174215 3.377080 2.223328 1.098764 4.133730 4.064215 2.823058 1.779059 2.104251 4.216590 4.083523 2.378954 0.000000 2.528217 3.433295 4.896922 5.641102 4.965505 5.314360 5.304420 6.601215 5.402946 3.533423 2.392814 1.411506 6.005207 5.387181 0.000000 3.072112 4.507684 5.982333 6.573717 5.646414 6.536072 6.299188 7.474857 5.894054 4.309264 3.621894 2.445149 7.013588 5.986362 1.397699 0.000000 3.703943 4.045391 5.374279 6.324357 5.922633 5.526478 5.808211 7.315286 6.483939 4.488030 2.813950 2.421558 6.565159 6.360564 1.400113 2.423667 0.000000 4.440859 5.775747 7.240958 7.916275 7.029974 7.707497 7.537241 8.832578 7.285109 5.676344 4.759196 3.711035 8.317797 7.343433 2.411563 1.392908 2.786591 0.000000 2.827926 4.576743 6.010944 6.408106 5.292932 6.715192 6.278407 7.233314 5.380251 4.104336 3.949047 2.681826 6.926473 5.589556 2.158428 1.088828 3.409874 2.159578 0.000000 4.896841 5.422952 6.747861 7.710311 7.251505 6.875403 7.130544 8.696682 7.765445 5.811594 4.178978 3.695110 7.945440 7.650194 2.413501 2.789719 1.390638 2.408264 3.878362 0.000000 3.933480 3.714645 4.869749 5.928247 5.786711 4.828836 5.359254 6.920969 6.458105 4.414038 2.505717 2.627890 6.077453 6.262252 2.152187 3.404590 1.089806 3.876250 4.300392 2.165820 0.000000 5.202243 6.165409 7.578821 8.421421 7.738302 7.863018 7.907705 9.383089 8.121630 6.318134 4.991787 4.204947 8.734760 8.085468 2.793639 2.421130 2.419114 1.393430 3.408701 1.395353 3.413227 0.000000 5.124939 6.647704 8.112538 8.700694 7.694037 8.653346 8.365630 9.578328 7.844207 6.413132 5.710642 4.590257 9.141997 7.960824 3.397681 2.148518 3.878606 1.092058 2.477537 3.401158 4.968204 2.159323 0.000000 5.820750 6.094714 7.314776 8.364403 8.053999 7.294111 7.704744 9.354807 8.630418 6.626965 4.832694 4.568057 8.529206 8.461337 3.400728 3.881862 2.148396 3.400815 4.970464 1.092162 2.490279 2.160875 4.307679 0.000000 6.275232 7.246265 8.646728 9.510192 8.825305 8.899669 8.957289 10.472215 9.196345 7.408131 6.055343 5.296733 9.811066 9.154884 3.885435 3.410239 3.408371 2.160562 4.310307 2.162258 4.317209 1.091801 2.492457 2.493955 0.000000 1.505532 3.681931 4.896591 4.662024 3.289674 5.684328 5.443349 5.482030 3.529935 2.558971 3.793638 2.671354 5.002350 3.182145 3.324888 3.306208 4.598504 4.558852 2.719471 5.563739 5.038633 5.554021 4.984032 6.559004 6.542964 0.000000 2.312017 4.145308 5.090081 4.488958 2.988247 5.941105 5.632784 5.161895 3.084112 2.829323 4.580611 3.664638 4.802172 2.605856 4.495120 4.492984 5.750937 5.735868 3.809308 6.762299 6.099523 6.762326 6.084478 7.742687 7.741350 1.212305 0.000000 2.383724 4.611285 5.938955 5.824264 4.487985 6.666768 6.472522 6.672182 4.705947 3.644250 4.440239 3.130000 6.122291 4.346031 3.264686 2.837087 4.500071 3.861920 2.219818 5.203099 5.144988 4.945445 4.127952 6.226004 5.837391 1.203991 2.102968 0.000000 C11H13BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999998 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2/rA:28nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;/rC:.7191,1.0683,.1507;1.8192,-.8467,-.1902;3.1513,-1.4999,-.3634;4.1047,-.4019,.1729;3.3347,.9357,.0517;3.2308,-2.4497,.1805;3.3235,-1.7125,-1.4304;5.0617,-.3754,-.3635;3.5741,1.4876,-.8723;1.9632,.482,.0211;.5786,-1.2089,-.2216;-.1136,-.0353,-.0306;4.3265,-.5965,1.2324;3.5051,1.6114,.9011;-1.5242,-.085,-.0204;-2.2861,.9918,-.4824;-2.1574,-1.2478,.435;-3.6764,.9093,-.462;-1.7915,1.8838,-.8636;-3.5461,-1.3198,.4401;-1.5477,-2.0856,.7728;-4.3134,-.241,-.0007;-4.2654,1.755,-.8231;-4.0337,-2.229,.7985;-5.4036,-.2998,.0103;.4829,2.5169,.4862;1.4721,3.2106,.5853;-.6156,2.9733,.672; 1.7314340 0.3525622 0.3015682 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= 726 726 726 726 726 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -615.764882375341 -615.840861185454 -0.075978810114 -616.075384229784 -0.234523044330 -616.075857211233 -0.000472981449 -616.075903446501 -0.000046235267 -616.075914453900 -0.000011007399 -616.075915188613 -0.000000734713 -616.075915437353 -0.000000248740 -616.075915525109 -0.000000087756 -616.075915556892 -0.000000031783 -616.075915568264 -0.000000011372 -616.075915569671 -0.000000001407 -616.075915570025 -0.000000000354 -616.075915570146 -0.000000000121 -616.075915570210 -0.000000000064 -616.075915570215 -0.000000000005 -616.075915570 16 0.7597 6.126593870610e+02 -3.278994106242e+03 1.125674606208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571767752 LenY= 1571226792 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7597 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 -0.02310 -0.00837 0.00073 -0.00050 -0.00438 -0.00083 -0.00142 0.00001 0.00287 0.01902 0.00866 0.03241 0.00007 0.00187 -0.00998 0.00323 0.00492 -0.00353 -0.00078 -0.00323 -0.00063 0.00309 0.00046 0.00035 -0.00061 0.01009 -0.00645 -0.00650 -25.96393 -9.41448 0.82568 -0.56338 -4.92358 -3.72004 -6.33176 0.03666 12.83543 6.14673 2.79952 10.47089 0.32200 8.33949 -11.21578 3.63351 5.53658 -3.97137 -3.49755 -3.62958 -2.81654 3.47800 2.05322 1.56178 -2.72937 14.47476 -28.82845 -29.06134 -9.26457 -3.35932 0.29462 -0.20103 -1.75686 -1.32740 -2.25933 0.01308 4.58000 2.19331 0.99894 3.73627 0.11490 2.97574 -4.00207 1.29653 1.97559 -1.41708 -1.24801 -1.29512 -1.00501 1.24104 0.73264 0.55728 -0.97391 5.16495 -10.28671 -10.36981 -8.66063 -3.14033 0.27542 -0.18792 -1.64233 -1.24087 -2.11205 0.01223 4.28144 2.05033 0.93382 3.49271 0.10741 2.78176 -3.74118 1.21201 1.84680 -1.32471 -1.16666 -1.21070 -0.93950 1.16014 0.68488 0.52095 -0.91042 4.82826 -9.61614 -9.69382 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 -0.102791 0.031358 0.000970 0.002999 0.007527 0.000626 0.000616 0.001866 0.005376 -0.169873 -0.104476 -0.279892 0.001909 0.006606 0.025519 -0.021832 -0.020287 0.014425 0.005923 0.013278 -0.000425 -0.020843 0.002605 0.001680 0.003883 -0.127409 0.000814 0.010137 -0.078114 0.028890 0.001519 -0.000617 -0.002125 0.000818 0.000603 -0.000688 -0.002609 -0.162134 -0.097110 -0.250696 -0.000531 -0.003062 0.011285 0.010623 -0.001428 0.004639 -0.002726 0.005491 0.002607 -0.018289 -0.001151 -0.000459 -0.003179 -0.093686 -0.000476 -0.010632 0.180905 -0.060247 -0.002489 -0.002381 -0.005401 -0.001444 -0.001220 -0.001178 -0.002767 0.332007 0.201585 0.530589 -0.001377 -0.003544 -0.036805 0.011209 0.021715 -0.019064 -0.003198 -0.018768 -0.002181 0.039132 -0.001453 -0.001221 -0.000704 0.221095 -0.000338 0.000495 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 0.001256 0.000677 -0.002654 -0.003184 0.000223 -0.001819 -0.001655 -0.001207 0.000778 -0.003693 0.001360 0.003761 -0.001894 0.000852 0.002670 0.000731 0.006028 0.001453 0.002795 0.000583 0.001016 0.000235 0.000774 0.000122 0.000711 -0.009990 0.022020 -0.018848 0.006911 -0.003608 -0.000563 -0.000071 -0.000465 0.000005 -0.001115 -0.000403 -0.003072 0.003984 0.010954 -0.004956 0.001061 0.002059 0.000942 0.000813 0.003028 0.000355 0.001601 0.000273 0.000256 -0.001868 0.000146 0.000183 -0.000011 0.030542 0.005475 -0.007142 -0.049561 0.015304 0.000367 -0.000054 0.000397 0.000023 0.001148 0.000095 -0.000148 -0.073427 -0.061154 -0.134595 -0.000644 0.000439 -0.012521 0.036004 0.030369 -0.012397 -0.002444 -0.011782 -0.001460 0.020330 -0.000141 -0.000172 0.001061 -0.091093 -0.002513 -0.001188 0.9879 -0.1468 -0.0496 0.1533 0.9724 0.176 0.0224 -0.1815 0.9831 -0.1033 -0.0869 0.1902 -13.865 -11.659 25.525 -4.947 -4.16 9.108 -4.625 -3.889 8.514 1 C 13 0.0389 -0.1645 0.9856 -0.5669 0.8086 0.1574 0.8229 0.5648 0.0618 -0.0629 0.0314 0.0316 -8.447 4.213 4.234 -3.014 1.503 1.511 -2.817 1.405 1.412 2 C 13 0.1751 0.0253 0.9842 0.7226 0.6757 -0.1459 -0.6687 0.7367 0.1001 -0.0026 -0.0014 0.004 -0.346 -0.188 0.534 -0.124 -0.067 0.19 -0.115 -0.063 0.178 3 C 13 0.4349 0.7424 0.5097 -0.2529 -0.4425 0.8604 0.8642 -0.503 -0.0047 -0.0025 -0.0023 0.0049 -0.338 -0.313 0.651 -0.121 -0.112 0.232 -0.113 -0.104 0.217 4 C 13 0.0376 -0.1203 0.992 -0.0172 0.9925 0.121 0.9991 0.0216 -0.0352 -0.0055 -0.0021 0.0075 -0.734 -0.279 1.013 -0.262 -0.1 0.361 -0.245 -0.093 0.338 5 C 13 -0.0383 -0.0411 0.9984 0.7245 0.687 0.0561 -0.6882 0.7255 0.0034 -0.0014 -0.0011 0.0025 -0.771 -0.586 1.357 -0.275 -0.209 0.484 -0.257 -0.196 0.453 6 H 1 0.2355 -0.2776 0.9314 0.7148 0.6987 0.0275 -0.6584 0.6593 0.363 -0.0018 -0.001 0.0029 -0.984 -0.558 1.541 -0.351 -0.199 0.55 -0.328 -0.186 0.514 7 H 1 0.2863 0.4618 0.8395 0.2541 0.8082 -0.5312 0.9238 -0.3654 -0.114 -0.0013 -0.0011 0.0024 -0.674 -0.603 1.277 -0.241 -0.215 0.456 -0.225 -0.201 0.426 8 H 1 0.323 -0.0931 0.9418 -0.0517 0.9919 0.1157 0.945 0.0861 -0.3155 -0.0038 -0.0027 0.0065 -2.031 -1.423 3.454 -0.725 -0.508 1.232 -0.677 -0.475 1.152 9 H 1 0.5357 0.8363 0.117 0.8443 -0.5291 -0.0844 0.0087 -0.144 0.9895 -0.1748 -0.168 0.3427 -6.74 -6.478 13.218 -2.405 -2.311 4.717 -2.248 -2.161 4.409 10 N 14 -0.4838 0.8555 0.1843 0.8745 0.4806 0.0651 0.0329 -0.1927 0.9807 -0.1111 -0.1029 0.214 -4.283 -3.969 8.252 -1.528 -1.416 2.945 -1.429 -1.324 2.753 11 N 14 0.9372 -0.3449 -0.0515 0.3486 0.924 0.1571 -0.0066 -0.1652 0.9862 -0.281 -0.2722 0.5532 -10.838 -10.497 21.334 -3.867 -3.745 7.613 -3.615 -3.501 7.116 12 N 14 -0.0585 0.4001 0.9146 0.5286 0.7896 -0.3116 0.8468 -0.4653 0.2577 -0.0017 -0.0015 0.0033 -0.921 -0.824 1.746 -0.329 -0.294 0.623 -0.307 -0.275 0.582 13 H 1 -0.1596 -0.2887 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4.96165 4.98314 4.98786 4.99773 5.01794 5.02642 5.05662 5.06550 5.07682 5.09531 5.11077 5.11271 5.12567 5.16100 5.16861 5.17955 5.18405 5.21661 5.22428 5.25242 5.25731 5.27535 5.28712 5.30519 5.30950 5.31413 5.32457 5.34271 5.36307 5.38086 5.40116 5.41496 5.41759 5.42598 5.45017 5.45372 5.47403 5.49503 5.50986 5.52079 5.53603 5.57393 5.57955 5.59926 5.61045 5.63158 5.64714 5.66619 5.67837 5.69996 5.71869 5.75334 5.76095 5.77951 5.79740 5.80805 5.83785 5.86518 5.89871 5.95035 5.98843 6.05037 6.09879 6.14632 6.15934 6.21231 6.25238 6.32491 6.45681 6.55607 6.87328 7.11153 15.91358 22.77974 23.14994 23.22388 23.27196 23.28806 23.29930 23.36912 23.46814 23.51054 23.66110 24.11629 32.47315 33.17919 33.38032 2-A. 3.6280 -2.3178 -0.5649 4.3421 -65.3320 -95.6479 -91.1387 -2.9219 -0.5904 -4.9407 18.7076 -11.6084 -7.0992 -2.9219 -0.5904 -4.9407 40.9852 -50.9080 -5.2663 -2.4918 -12.8644 -4.8542 16.6580 -8.2798 -4.7236 8.9948 -3498.6679 -1034.3390 -186.7203 -16.9432 -9.1892 -35.9567 -44.8419 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-616.0759156 S2=0.759676 S2-1=0. S2A=0.750067 RMSD=4.696e-09 Dipole=1.4126037,-0.930039,-0.2405646 Quadrupole=13.8205659,-8.1110412,-5.7095247,-2.5520872,-0.2088573,-3.8790962 PG=C01 [X(C11H13B1N3)] 0 0.7354910988 1.0165405229 0.3063498529 0 1.8026432575 -0.9009764602 -0.1155078119 0 3.1243097901 -1.5733914865 -0.2948458505 0 4.0878214106 -0.5280126415 0.3224130636 0 3.3493395905 0.8310500493 0.2583000439 0 3.1709816508 -2.5531480346 0.1972599851 0 3.3169316997 -1.7309805339 -1.3679220383 0 5.0574943827 -0.4936087271 -0.1902470447 0 3.6219258756 1.4273607762 -0.6281449615 0 1.9696149809 0.4105252343 0.172129537 0 0.555741075 -1.2331388742 -0.1944840998 0 -0.1158552864 -0.056506833 0.0457637982 0 4.2806292074 -0.7853557784 1.3742520967 0 3.5140357654 1.4552472115 1.1474202149 0 -1.5270337261 -0.0751896271 0.021765276 0 -2.2549745305 1.0421820546 -0.3967375536 0 -2.1951113609 -1.2467266747 0.3979173775 0 -3.6468126241 0.9897440978 -0.4119282778 0 -1.732877672 1.9424365723 -0.7168993815 0 -3.5848238997 -1.2878254852 0.3681790865 0 -1.6113561246 -2.1151953328 0.7023338898 0 -4.3186139853 -0.1695148148 -0.0292424085 0 -4.2091708088 1.8670126751 -0.7386465231 0 -4.0997616246 -2.2041725874 0.6647691712 0 -5.4097304769 -0.2044428912 -0.0457768675 0 0.5221173807 2.4494430197 0.716092613 0 1.5231585242 3.1144360487 0.8754172795 0 -0.5705765703 2.9194505203 0.9023885329