Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 41 42 230 (5D, 7F) def2SVP 81 81 C1[X(C6H20BNP)] C1[X(C6H20BNP)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 127.855661 0 2 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.6035,-1.6083,-.4687;.912,-2.0486,-1.5557;.4225,-2.365,.4606;3.4602,-.3786,.1196;3.6643,-1.1571,.8685;3.8283,-.736,-.8527;1.4873,1.2635,-1.1659;.4329,1.5701,-1.2103;1.7851,.9165,-2.1658;1.2125,.5694,1.6346;.1472,.8389,1.6385;1.3724,-.2025,2.4009;-2.7956,.0124,-.1795;-2.4445,1.406,-.108;-2.4932,1.8598,-1.1099;-3.1539,1.9434,.5408;-1.4157,1.5907,.2943;-2.8939,-.633,1.1061;-3.5888,-.0781,1.7558;-3.2841,-1.6541,.9815;-1.9163,-.7152,1.6289;-2.0404,-.7493,-1.1426;-2.5244,-1.7386,-1.2938;-2.0414,-.2271,-2.1189;-1.2825,-.87,-.9375;1.8177,1.4554,1.8748;2.111,2.1212,-.8752;3.997,.5456,.3959;1.6473,-.1266,.006; /usr/local/CompChem/Gaussian/g16/g16 Output=PMe3_TMA_add1.log chk=PMe3_TMA_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 1 1 12 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 2 3 25 29 5 6 28 29 8 9 27 29 11 12 26 29 17 14 18 22 15 16 17 19 20 21 23 24 25 1.2127 1.212 2.079 1.8736 1.0994 1.0994 1.1039 1.8338 1.099 1.0995 1.0997 1.8252 1.0988 1.0993 1.0996 1.8237 2.1942 1.4389 1.4419 1.4415 1.1009 1.1014 1.12 1.1013 1.1002 1.1117 1.1117 1.1072 0.7944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 25 5 5 5 6 6 28 8 8 8 9 9 27 11 11 11 12 12 26 10 14 14 18 13 13 13 15 15 16 11 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 17 18 18 18 18 18 18 22 22 22 22 22 22 29 29 29 29 29 29 3 25 29 25 29 29 6 28 29 28 29 29 9 27 29 27 29 29 12 26 29 26 29 29 17 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 4 7 10 7 10 10 119.9067 99.0634 111.876 105.0192 112.499 106.3605 108.0633 109.3971 108.8435 109.3138 108.7151 112.4099 108.1324 109.7073 108.8208 109.4445 108.6521 111.998 108.1085 109.5796 109.14 109.4803 108.6534 111.8006 140.5715 113.9453 114.6535 113.2598 110.0727 110.1624 113.6806 107.847 107.433 107.4328 144.8703 110.0885 109.7963 113.1092 108.0962 108.3405 107.2505 109.454 109.846 114.0575 107.4217 108.3705 107.4669 117.2439 113.0024 113.2845 103.359 103.4636 105.1788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 1 1 25 25 22 22 17 17 -1 -2 191.2717 estimate D2E/DX2|estimate D2E/DX2 184.5013 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 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 5 5 5 6 6 6 28 28 28 8 8 8 9 9 9 27 27 27 12 26 29 11 11 11 12 12 12 26 26 26 10 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 11 11 11 29 29 29 29 29 29 29 29 29 17 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 17 17 17 13 23 24 13 23 24 13 23 24 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 17 17 17 1 4 7 1 4 7 1 4 7 14 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 11 11 11 -172.6783 68.6015 -44.2024 64.0482 -54.6721 -167.4759 -56.1055 -174.8257 72.3704 -59.6918 60.3689 179.8649 78.7122 -161.2272 -41.7311 -166.8364 -46.7757 72.7203 -59.1192 175.8491 66.3633 58.3668 -66.6649 -176.1506 179.527 54.4954 -54.9904 58.8956 -173.3724 -65.1697 -58.625 69.1069 177.3096 -179.6425 -51.9106 56.2921 -151.6175 89.1269 -33.603 -56.83 175.1831 67.0565 60.8417 -67.1452 -175.2718 -178.2205 53.7926 -54.3341 126.4403 -173.9165 -55.1155 65.5164 53.2988 172.0997 -67.2684 54.1454 173.0366 -67.2096 -172.4084 -53.5172 66.2366 -167.2887 -49.5743 71.1289 59.6047 177.3191 -61.9777 -30.0621 -152.1032 92.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 239 A 230 A 377 239 574.0908460610 29 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 46 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00083 0.00095 0.00121 0.00211 0.00406 0.00617 0.00647 0.00767 0.00959 0.01066 0.01314 0.01737 0.02413 0.03488 0.04031 0.04410 0.05054 0.05286 0.05544 0.05730 0.05751 0.05804 0.06055 0.06209 0.06471 0.06848 0.06870 0.07254 0.07494 0.07649 0.07689 0.07990 0.09864 0.10000 0.10862 0.11069 0.11402 0.11778 0.12599 0.13829 0.14207 0.15462 0.15853 0.15888 0.15977 0.16001 0.16033 0.16066 0.16164 0.16541 0.17159 0.17507 0.19110 0.21241 0.23595 0.23797 0.23885 0.24275 0.24514 0.29433 0.31600 0.32605 0.32799 0.33007 0.33267 0.33544 0.33558 0.33632 0.33690 0.33716 0.33742 0.33752 0.33755 0.33765 0.33832 0.34050 0.34165 0.38048 0.40254 0.41598 -1.63673840e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.28584 2.28583 5.67031 3.51254 2.07757 2.07758 2.08091 3.48299 2.07600 2.07756 2.07807 3.45051 2.07600 2.07756 2.07807 3.45049 4.41969 2.71888 2.73068 2.73070 2.08111 2.08110 2.11054 2.08123 2.07997 2.10485 2.07997 2.08123 2.10488 2.19032 1.20425 2.04181 1.98586 2.04183 1.64280 1.88718 1.91173 1.89941 1.91171 1.89936 1.95322 1.89020 1.91584 1.90709 1.90865 1.89558 1.94555 1.89017 1.91581 1.90718 1.90866 1.89556 1.94553 2.43986 1.96246 1.96236 1.95636 1.92710 1.92713 1.97749 1.88058 1.87390 1.87399 2.39186 1.92202 1.92138 1.97079 1.88167 1.89484 1.87035 1.92139 1.92202 1.97076 1.88167 1.87040 1.89482 2.05281 1.97948 1.97947 1.78834 1.78843 1.85081 3.08540 3.72460 3.04991 1.10685 -1.01816 0.89828 -1.04479 3.11339 -1.21289 3.12723 1.00222 -1.50165 0.58355 2.69622 1.50260 -2.69539 -0.58272 -2.69720 -0.61200 1.50067 -1.02636 3.07346 1.15707 1.02643 -1.15694 -3.07333 -3.14159 0.95823 -0.95816 1.06526 -2.98717 -1.11832 -0.99334 1.23742 3.10627 -3.09731 -0.86655 1.00230 -2.72796 1.47253 -0.66599 -1.06658 2.98579 1.11701 0.99202 -1.23880 -3.10758 3.09599 0.86517 -1.00361 2.76543 -3.06627 -0.98840 1.11433 0.98913 3.06700 -1.11345 0.97193 3.04437 -1.14933 -3.08030 -1.00786 1.08163 -3.04471 -0.97226 1.14895 1.00747 3.07992 -1.08207 -1.18963 2.96105 0.94297 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00046 -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 0.00009 -0.00004 0.00014 0.00004 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00011 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00015 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00032 0.00023 -0.00026 -0.00022 0.00004 -0.00024 -0.00021 0.00006 -0.00026 -0.00022 0.00004 0.00006 0.00007 0.00004 0.00009 0.00011 0.00007 0.00010 0.00012 0.00008 -0.00003 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00014 0.00016 0.00015 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2.98593 1.11714 0.99222 -1.23864 -3.10743 3.09621 0.86535 -1.00344 2.76522 -3.06630 -0.98843 1.11430 0.98908 3.06695 -1.11350 0.97178 3.04422 -1.14947 -3.08043 -1.00799 1.08150 -3.04473 -0.97226 1.14894 1.00743 3.07989 -1.08209 -1.18909 2.96159 0.94352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001033 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.036541e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 2 3 25 29 5 6 28 29 8 9 27 29 11 12 26 29 17 14 18 22 15 16 17 19 20 21 23 24 25 1.2096 1.2096 3.0006 1.8588 1.0994 1.0994 1.1012 1.8431 1.0986 1.0994 1.0997 1.8259 1.0986 1.0994 1.0997 1.8259 2.3388 1.4388 1.445 1.445 1.1013 1.1013 1.1168 1.1013 1.1007 1.1138 1.1007 1.1013 1.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 25 5 5 5 6 6 28 8 8 8 9 9 27 11 11 11 12 12 26 10 14 14 18 13 13 13 15 15 16 11 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 17 18 18 18 18 18 18 22 22 22 22 22 22 29 29 29 29 29 29 3 25 29 25 29 29 6 28 29 28 29 29 9 27 29 27 29 29 12 26 29 26 29 29 17 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 4 7 10 7 10 10 125.4962 68.9987 116.9873 113.7812 116.9885 94.1256 108.1273 109.5341 108.8284 109.5332 108.8256 111.9113 108.3005 109.7698 109.2683 109.3575 108.6086 111.4716 108.2985 109.7677 109.2733 109.3584 108.6075 111.4709 139.7938 112.4408 112.4347 112.0913 110.4146 110.4164 113.3021 107.7492 107.3666 107.3719 137.0433 110.1235 110.0869 112.9181 107.8115 108.5663 107.1632 110.0873 110.1234 112.916 107.8118 107.1661 108.565 117.6174 113.416 113.4153 102.4642 102.4696 106.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 1 25 22 17 -1 176.7802 -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 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 5 5 5 6 6 6 28 28 28 8 8 8 9 9 9 27 27 27 12 26 29 11 11 11 12 12 12 26 26 26 10 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 11 11 11 29 29 29 29 29 29 29 29 29 17 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 17 17 13 23 24 13 23 24 13 23 24 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 17 17 17 1 4 7 1 4 7 1 4 7 14 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 11 11 174.7471 63.4177 -58.3364 51.4675 -59.8619 178.3841 -69.4934 179.1773 57.4232 -86.038 33.4351 154.4821 86.0925 -154.4345 -33.3874 -154.5382 -35.0652 85.9818 -58.8062 176.0961 66.295 58.81 -66.2877 -176.0888 180.0004 54.9027 -54.8984 61.0347 -171.1522 -64.0751 -56.9143 70.8988 177.9759 -177.4628 -49.6497 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0208328446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 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1.64151 1.65361 1.70036 1.71702 1.76833 1.78435 1.79536 1.80643 1.82442 1.83556 1.84916 1.87107 1.87845 1.89484 1.89563 1.90092 1.91395 1.92445 1.93872 1.94456 1.95432 1.97414 1.97782 1.98721 1.99865 2.00217 2.02004 2.02934 2.03983 2.06579 2.07103 2.08179 2.08577 2.10225 2.10838 2.12822 2.21327 2.25299 2.29094 2.29736 2.31476 2.31992 2.32787 2.39260 2.40514 2.41856 2.48199 2.49791 2.50111 2.50574 2.51514 2.51860 2.52154 2.53684 2.59040 2.65382 2.69128 2.70499 2.72288 2.73572 2.74689 2.77911 2.78867 2.82635 2.85719 2.86186 2.97321 2.97628 2.98066 2.98593 2.99335 3.00048 3.00499 3.01804 3.02555 3.04976 3.20973 3.22970 3.29232 3.29960 4.13617 2-A. 2.9424 3.5291 1.0870 4.7217 -66.5213 -73.9808 -67.0373 2.4638 -0.7991 -1.8144 2.6585 -4.8010 2.1425 2.4638 -0.7991 -1.8144 34.1870 28.2957 2.2395 -8.2376 5.3107 8.7358 1.3969 6.0806 3.9156 -1.5238 -2142.7559 -558.5300 -457.1501 7.5379 -30.5576 29.6296 -9.7570 5.5539 -11.9449 -413.4154 -409.5664 -168.2133 -1.1863 8.3010 -0.9855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9292,-1.8465,-.1392;.8211,-2.2292,-1.2816;.6605,-2.4936,.8468;3.6267,-.2371,.2634;3.9144,-.8849,1.1039;4.0465,-.6655,-.6579;1.504,.9805,-1.2183;.4295,1.1978,-1.2889;1.8277,.5279,-2.1664;1.2873,.6212,1.6688;.2105,.8357,1.631;1.4751,-.0552,2.5148;-3.0197,.1137,-.1878;-2.5352,1.4535,.0123;-2.8329,2.0992,-.8287;-2.9614,1.8828,.9325;-1.4234,1.5127,.1006;-2.7394,-.7481,.9378;-3.1537,-.3128,1.8607;-3.2111,-1.7312,.7879;-1.65,-.9256,1.0874;-2.5652,-.4566,-1.4353;-3.0359,-1.4386,-1.5957;-2.8505,.1951,-2.276;-1.4626,-.6117,-1.4651;1.8476,1.5556,1.8178;2.0619,1.9132,-1.0504;4.0366,.7729,.4199;1.7887,-.2201,.1277; 0.000000 1.209613 0.000000 1.209609 2.150693 0.000000 3.166752 3.771844 3.772301 0.000000 3.373593 4.131129 3.638961 1.099404 0.000000 3.373577 3.638317 4.131701 1.099406 1.780308 0.000000 3.080021 3.282155 4.128613 2.860737 3.831704 3.080212 0.000000 3.292355 3.449352 4.271030 3.832910 4.712541 4.117438 1.098570 0.000000 3.248744 3.065561 4.423918 3.118578 4.128522 2.936424 1.099397 1.781574 0.000000 3.080004 4.128748 3.281904 2.860839 3.080443 3.831760 2.917333 3.133086 3.874167 0.000000 3.293035 4.271906 3.449899 3.832929 4.117880 4.712497 3.132477 2.950455 4.138902 1.098574 0.000000 3.248098 4.423358 3.064576 3.119462 2.937559 4.129259 3.874180 4.139070 4.730536 1.099396 1.781555 0.000000 4.408940 4.630009 4.627352 6.670927 7.123725 7.124579 4.719890 3.779540 5.252086 4.717479 3.776722 5.247441 0.000000 4.786961 5.147881 5.146727 6.394502 6.946693 6.946784 4.248856 3.247697 4.963707 4.248263 3.246652 4.961958 1.438767 0.000000 5.495247 5.682597 6.008794 6.955389 7.626644 7.416143 4.495774 3.415748 5.097082 5.039601 4.112055 5.863385 2.094809 1.101276 0.000000 5.494872 6.009833 5.681495 6.953073 7.413961 7.624620 5.037866 4.111227 5.863048 4.492825 3.412592 5.093388 2.094830 1.101273 1.779062 0.000000 4.108070 4.577072 4.577104 5.347099 5.936892 5.936298 3.254577 2.337324 4.084010 3.255980 2.338801 4.085050 2.142125 1.116848 1.787290 1.787349 0.000000 3.978074 4.449258 3.822892 6.422035 6.657261 6.971458 5.063871 4.334343 5.667676 4.315487 3.419167 4.552882 1.445012 2.396949 3.352081 2.640278 2.746580 0.000000 4.798153 5.417129 4.509155 6.966401 7.131504 7.636164 5.731226 5.004147 6.460587 4.542223 3.562267 4.681875 2.096680 2.630436 3.626800 2.391512 3.069891 1.101339 0.000000 4.244451 4.559519 3.946435 7.018747 7.182561 7.476568 5.797440 5.113356 6.262692 5.152229 4.359717 5.267967 2.095719 3.346777 4.174762 3.625514 3.767092 1.100675 1.779335 0.000000 3.000816 3.662960 2.802680 5.384821 5.564581 5.963543 4.347070 3.805288 4.979395 3.370236 2.619015 3.544193 2.140616 2.756760 3.770992 3.103438 2.640142 1.113840 1.798545 1.782045 0.000000 3.977795 3.825264 4.445519 6.424452 6.972545 6.660546 4.320999 3.424455 4.560908 5.063466 4.333232 5.664661 1.445022 2.396872 2.640468 3.352066 2.746086 2.397234 3.351205 2.642779 2.724228 0.000000 4.243813 3.949648 4.554365 7.020651 7.476681 7.185887 5.157984 4.365020 5.277040 5.795632 5.111070 6.257698 2.095729 3.346739 3.625708 4.174826 3.766650 2.642611 3.637071 2.407924 3.063137 1.100672 0.000000 4.797954 4.510703 5.413710 6.970607 7.638963 7.136337 4.549424 3.569025 4.691323 5.732713 5.004492 6.459503 2.096687 2.630475 2.391842 3.627022 3.069389 3.351192 4.178811 3.637074 3.742945 1.101339 1.779336 0.000000 3.000598 2.804489 3.659773 5.387869 5.965448 5.568201 3.375941 2.624044 3.552046 4.347761 3.805263 4.977866 2.140609 2.756468 3.103541 3.770609 2.639324 2.724402 3.742981 3.063709 2.578488 1.113853 1.782086 1.798541 0.000000 4.030834 4.998480 4.329974 2.965678 3.276808 3.987241 3.109119 3.433807 4.114702 1.099666 1.798133 1.794277 5.458241 4.741196 5.404296 4.900788 3.694572 5.207870 5.339094 6.120007 4.350105 5.839937 6.668271 6.378289 5.141241 0.000000 4.030882 4.330376 4.998287 2.966216 3.987681 3.277556 1.099668 1.798155 1.794268 3.108491 3.431969 4.114533 5.459395 4.740603 4.903326 5.400603 3.692198 5.838420 6.374306 6.668218 5.138759 5.212886 6.125242 5.346523 4.355364 2.898332 0.000000 4.102315 4.716641 4.716985 1.101171 1.797458 1.797450 3.023324 4.013948 3.409964 3.023416 4.013641 3.411079 7.113001 6.619429 7.106860 7.103992 5.519070 6.963819 7.413133 7.676882 5.972216 6.966841 7.679349 7.418430 5.975886 2.712644 2.713168 0.000000 1.858754 2.637940 2.637952 1.843120 2.431813 2.431775 1.825930 2.421724 2.413263 1.825923 2.421789 2.413240 4.830245 4.637842 5.258569 5.256736 3.649701 4.630122 5.238209 5.264691 3.639105 4.631963 5.266010 5.241352 3.641575 2.452175 2.452192 2.474759 0.000000 C6H20BNP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9572,.0009,-1.8247;.7785,1.0764,-2.3487;.7763,-1.0743,-2.3485;3.6327,-.001,-.1307;3.9964,-.8913,-.6635;3.9974,.889,-.6632;1.3789,1.459,.8553;.2967,1.4766,1.0433;1.6465,2.3654,.2938;1.3769,-1.4584,.855;.2948,-1.4739,1.0442;1.642,-2.3651,.2927;-3.0359,-.0005,.0446;-2.5741,.0021,1.4072;-2.9477,.8919,1.9377;-2.9453,-.8871,1.9403;-1.4608,.0038,1.4964;-2.6537,-1.1998,-.6651;-3.013,-2.0901,-.1255;-3.1087,-1.2072,-1.6673;-1.5522,-1.2895,-.8035;-2.656,1.1974,-.6687;-3.1106,1.2008,-1.6711;-3.0172,2.0887,-.132;-1.5545,1.289,-.807;1.9213,-1.4497,1.8104;1.9223,1.4487,1.8113;4.0257,-.0014,.898;1.7899,.0001,-.1629; 1.9880294 0.5364463 0.5352311 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= 239 239 239 239 239 MxSgAt= 29 MxSgA2= 29. 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= 239 239 239 239 239 MxSgAt= 29 MxSgA2= 29. 1 0.7536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H C H H C H H C H H N C H H H C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 31 0.19270 -0.00840 -0.00839 0.09479 -0.00048 -0.00065 0.02245 0.00010 -0.00024 0.00339 0.00013 0.00002 0.00252 -0.00042 0.00001 0.00028 0.00049 0.00030 0.00037 0.00000 0.00061 0.08295 -0.00035 -0.00027 0.00793 -0.00025 0.00055 0.00437 -0.03752 276.40723 -37.53553 -37.49717 106.56690 -2.14415 -2.89742 25.24026 0.44154 -1.06555 3.81269 0.56040 0.10263 0.81441 -0.47292 0.05305 1.23253 2.17118 0.33340 1.66025 0.00675 2.74395 93.24898 -1.55479 -1.21274 35.46247 -1.11100 2.46209 19.51657 -67.94782 98.62897 -13.39361 -13.37992 38.02572 -0.76509 -1.03387 9.00635 0.15755 -0.38021 1.36046 0.19997 0.03662 0.29060 -0.16875 0.01893 0.43980 0.77473 0.11896 0.59242 0.00241 0.97911 33.27355 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1.23 12 H 1 0.0972 0.2794 0.9552 0.2606 0.9192 -0.2953 0.9605 -0.2776 -0.0166 -0.0117 -0.0108 0.0225 -0.45 -0.416 0.866 -0.161 -0.148 0.309 -0.15 -0.139 0.289 13 N 14 -0.0846 -0.211 0.9738 0.6601 0.7202 0.2134 0.7464 -0.6609 -0.0784 -0.0031 -0.001 0.0041 -0.419 -0.131 0.55 -0.15 -0.047 0.196 -0.14 -0.044 0.184 14 C 13 -0.2563 0.0222 0.9663 0.7438 0.643 0.1826 -0.6173 0.7656 -0.1813 -0.0019 -0.0016 0.0035 -0.995 -0.878 1.873 -0.355 -0.313 0.668 -0.332 -0.293 0.625 15 H 1 -0.1203 -0.3977 0.9096 0.722 0.5938 0.3551 -0.6813 0.6995 0.2157 -0.0013 -0.0012 0.0025 -0.705 -0.617 1.322 -0.252 -0.22 0.472 -0.235 -0.206 0.441 16 H 1 -0.2612 -0.3581 0.8964 0.8179 0.411 0.4025 -0.5126 0.8384 0.1855 -0.0036 -0.0025 0.0061 -1.927 -1.354 3.281 -0.688 -0.483 1.171 -0.643 -0.452 1.094 17 H 1 0.266 0.9578 0.1093 0.0867 -0.1366 0.9868 0.9601 -0.253 -0.1193 -0.0046 -7.0E-4 0.0053 -0.616 -0.098 0.713 -0.22 -0.035 0.255 -0.205 -0.033 0.238 18 C 13 0.2316 0.9597 -0.1589 0.5505 0.0053 0.8348 0.8021 -0.2808 -0.5271 -0.0015 -0.0013 0.0028 -0.812 -0.704 1.516 -0.29 -0.251 0.541 -0.271 -0.235 0.506 19 H 1 0.4239 -0.4431 0.7899 0.079 0.8869 0.4551 0.9023 0.1305 -0.411 -0.0022 -0.0021 0.0043 -1.166 -1.142 2.308 -0.416 -0.407 0.824 -0.389 -0.381 0.77 20 H 1 0.0565 0.9773 -0.204 0.6706 0.1142 0.733 0.7397 -0.1783 -0.6489 -0.0048 -0.0031 0.0079 -2.552 -1.674 4.227 -0.911 -0.597 1.508 -0.851 -0.559 1.41 21 H 1 -0.1527 0.4255 0.892 0.2628 0.8876 -0.3784 0.9527 -0.1766 0.2473 -0.0415 -0.0394 0.0808 -5.564 -5.283 10.847 -1.985 -1.885 3.87 -1.856 -1.762 3.618 22 C 13 -0.2738 0.0245 0.9615 -0.3679 0.921 -0.1283 0.8886 0.3889 0.2431 -0.0078 -0.0044 0.0122 -4.181 -2.346 6.527 -1.492 -0.837 2.329 -1.395 -0.783 2.177 23 H 1 0.063 0.9002 0.431 0.7945 0.2161 -0.5675 0.604 -0.3781 0.7016 -0.0074 -0.0045 0.0119 -3.969 -2.38 6.349 -1.416 -0.849 2.265 -1.324 -0.794 2.118 24 H 1 -0.2958 -0.037 0.9545 0.1845 0.9782 0.0951 0.9373 -0.2042 0.2825 -0.0358 -0.0345 0.0704 -19.109 -18.427 37.537 -6.819 -6.575 13.394 -6.374 -6.147 12.521 25 H 1 -0.2385 -0.5406 0.8068 0.9317 -0.3616 0.0331 0.2738 0.7596 0.59 -0.0025 -0.002 0.0045 -1.335 -1.042 2.377 -0.476 -0.372 0.848 -0.445 -0.348 0.793 26 H 1 -0.6418 0.3809 0.6655 0.6535 -0.1824 0.7346 0.4012 0.9064 -0.1319 -0.003 -0.0022 0.0052 -1.586 -1.168 2.754 -0.566 -0.417 0.983 -0.529 -0.389 0.919 27 H 1 -0.0715 -0.2132 0.9744 0.7189 -0.6882 -0.0979 0.6915 0.6935 0.2025 -0.0065 -0.002 0.0086 -3.491 -1.083 4.574 -1.246 -0.387 1.632 -1.165 -0.361 1.526 28 H 1 1.15762500e+00 1.38847057e+00 4.27655663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 5 1 1 6 1 1 6 1 1 6 1 1 7 6 1 1 1 6 1 1 1 6 1 1 1 1 1 1 15 0.026542979 -0.005705985 0.007417481 -0.004977544 0.001363655 -0.003157554 -0.004938470 0.000619510 0.000838534 0.003798343 0.002271597 0.000370712 -0.000288166 0.000001323 -0.000061599 -0.000033090 -0.000107086 -0.000045245 0.000325212 0.000133920 -0.000809050 0.000201600 0.000237374 0.000133870 0.000127281 0.000122842 -0.000145074 -0.000217634 -0.000636425 0.000413468 0.000203436 0.000057135 -0.000027411 0.000042824 0.000063179 0.000153120 -0.009027029 0.004931985 0.002627393 0.003340858 -0.004677739 0.001296595 0.000056361 0.000386799 -0.000346103 0.000352805 0.000547974 0.000360777 -0.002074837 0.001324272 -0.000407788 0.002183611 0.001920506 -0.002539402 0.000020638 -0.000097109 0.000657192 -0.000277124 -0.000427171 0.000315404 0.000539022 -0.000490341 0.002114321 -0.501147754 0.074387928 -0.147389915 0.002619041 0.006452534 -0.000198927 -0.003215179 -0.002196956 0.002667888 0.491920287 -0.077703290 0.136236153 0.000237548 -0.000203299 -0.000190302 0.000159079 0.000010605 -0.000019416 -0.000892982 -0.001174579 -0.000437513 -0.005581115 -0.001413159 0.000172389 0.501147754 0.079231035 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7537 0.7547 0.7540 0.7539 0.7535 0.7534 0.7534 0.7534 0.7534 0.7533 0.7533 0.7534 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7534 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 open 1 1 1 -661.150950470698 -661.150950695378 -0.000000224680 -661.150950708637 -0.000000013259 -661.150950709010 -0.000000000373 -661.150950709115 -0.000000000105 -661.150950709114 0.000000000000 -661.150950709 6 0.7533 6.559253549666e+02 -2.669446974382e+03 7.917706321285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572743378 LenY= 1572685816 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. 0.7533 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H C H H C H H C H H N C H H H C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 31 0.08357 -0.00938 -0.00938 0.09761 -0.00066 -0.00066 0.01880 0.00021 -0.00030 0.01872 0.00021 -0.00030 0.00505 -0.00044 0.00007 0.00007 0.00030 0.00649 0.00036 -0.00004 0.00047 0.00652 -0.00004 0.00036 0.00047 0.00062 0.00062 0.00364 -0.06604 119.87211 -41.93170 -41.93777 109.73108 -2.92903 -2.93147 21.13502 0.91958 -1.33447 21.04873 0.91882 -1.33411 1.63036 -0.49613 0.30293 0.30238 1.34908 7.29888 1.58921 -0.17077 2.10697 7.32590 -0.17096 1.59064 2.11089 2.76981 2.77392 16.26738 -119.60075 42.77335 -14.96227 -14.96444 39.15478 -1.04515 -1.04602 7.54150 0.32813 -0.47617 7.51071 0.32786 -0.47604 0.58175 -0.17703 0.10809 0.10790 0.48139 2.60442 0.56707 -0.06094 0.75182 2.61406 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-0.000472 0.000005 -0.000070 -0.001339 0.000130 -0.002348 0.000059 -0.000125 0.001334 0.002330 -0.002575 0.002570 -0.000005 0.000088 0.0012 1.0 2.0E-4 0.4358 -7.0E-4 0.9 0.9 -0.001 -0.4358 -0.1895 -0.1823 0.3718 -32.454 -31.21 63.664 -11.58 -11.137 22.717 -10.825 -10.411 21.236 1 B 11 0.3535 0.5169 0.7796 0.9301 -0.1052 -0.352 -0.1 0.8496 -0.5179 -0.0361 0.0027 0.0333 -19.238 1.446 17.792 -6.865 0.516 6.349 -6.417 0.482 5.935 2 H 1 0.3524 -0.5176 0.7797 0.9303 0.1032 -0.352 0.1017 0.8494 0.5179 -0.0361 0.0027 0.0333 -19.239 1.447 17.791 -6.865 0.516 6.348 -6.417 0.483 5.935 3 H 1 -0.1841 -0.0025 0.9829 0.0 1.0 0.0026 0.9829 -5.0E-4 0.1841 -0.0372 -0.0365 0.0737 -4.993 -4.899 9.892 -1.782 -1.748 3.53 -1.665 -1.634 3.3 4 C 13 0.4328 0.7311 -0.5273 0.3291 0.4165 0.8475 0.8393 -0.5404 -0.0604 -0.0081 -0.0025 0.0106 -4.313 -1.352 5.666 -1.539 -0.483 2.022 -1.439 -0.451 1.89 5 H 1 -0.432 0.7315 0.5276 0.3286 -0.4171 0.8474 0.8399 0.5394 -0.0602 -0.0081 -0.0025 0.0106 -4.312 -1.353 5.665 -1.539 -0.483 2.021 -1.438 -0.451 1.89 6 H 1 0.4295 -0.5979 0.6768 0.8864 0.1359 -0.4425 0.1726 0.79 0.5883 -0.011 -0.0104 0.0214 -1.481 -1.393 2.874 -0.528 -0.497 1.025 -0.494 -0.465 0.959 7 C 13 0.2181 0.84 -0.4968 0.9361 -0.0362 0.3498 -0.2758 0.5413 0.7943 -0.0058 -0.0027 0.0085 -3.11 -1.437 4.547 -1.11 -0.513 1.622 -1.037 -0.479 1.517 8 H 1 0.9465 -0.2967 0.1266 -0.2637 -0.4857 0.8334 0.1858 0.8222 0.538 -0.004 -0.0031 0.0071 -2.137 -1.663 3.801 -0.763 -0.593 1.356 -0.713 -0.555 1.268 9 H 1 0.4346 0.5962 0.675 0.8842 -0.1399 -0.4458 -0.1713 0.7906 -0.5879 -0.011 -0.0104 0.0214 -1.477 -1.39 2.867 -0.527 -0.496 1.023 -0.493 -0.464 0.956 10 C 13 -0.2165 0.8404 0.4968 0.9364 0.0347 0.3493 -0.2763 -0.5408 0.7945 -0.0058 -0.0027 0.0085 -3.106 -1.438 4.544 -1.108 -0.513 1.621 -1.036 -0.48 1.516 11 H 1 0.9471 0.2949 0.1267 -0.2629 0.4863 0.8333 -0.1842 0.8225 -0.5381 -0.004 -0.0031 0.0071 -2.137 -1.665 3.802 -0.762 -0.594 1.357 -0.713 -0.555 1.268 12 H 1 -0.0013 1.0 -0.0019 0.1735 0.0021 0.9848 0.9848 9.0E-4 -0.1735 -0.0102 -0.0098 0.02 -0.393 -0.376 0.77 -0.14 -0.134 0.275 -0.131 -0.126 0.257 13 N 14 -0.001 1.0 -0.0014 0.5821 0.0017 0.8131 0.8131 -0.0 -0.5821 -0.0022 -5.0E-4 0.0027 -0.293 -0.07 0.364 -0.105 -0.025 0.13 -0.098 -0.023 0.121 14 C 13 -0.0267 0.9541 -0.2982 0.7301 0.2223 0.6461 -0.6828 0.2005 0.7026 -0.0011 -9.0E-4 0.002 -0.597 -0.477 1.073 -0.213 -0.17 0.383 -0.199 -0.159 0.358 15 H 1 0.0258 0.9547 0.2964 0.7305 -0.2204 0.6463 -0.6824 -0.1998 0.7031 -0.0011 -9.0E-4 0.002 -0.597 -0.477 1.074 -0.213 -0.17 0.383 -0.199 -0.159 0.358 16 H 1 -2.0E-4 1.0 -0.0011 0.786 8.0E-4 0.6183 -0.6183 7.0E-4 0.786 -0.0029 -0.0022 0.0051 -1.56 -1.163 2.723 -0.557 -0.415 0.971 -0.52 -0.388 0.908 17 H 1 0.2141 0.0931 0.9724 -0.0176 0.9957 -0.0915 0.9766 -0.0024 -0.2148 -0.0101 -0.0091 0.0192 -1.35 -1.224 2.574 -0.482 -0.437 0.918 -0.45 -0.408 0.859 18 C 13 0.0867 0.4349 0.8963 -0.672 0.6897 -0.2697 0.7354 0.579 -0.3521 -0.0022 -0.0012 0.0034 -1.184 -0.644 1.829 -0.423 -0.23 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0.263 -0.3721 0.8902 -0.003 -0.0022 0.0052 -1.581 -1.171 2.752 -0.564 -0.418 0.982 -0.527 -0.391 0.918 26 H 1 0.7992 0.433 -0.4168 -0.5402 0.8215 -0.1826 0.2633 0.3711 0.8905 -0.003 -0.0022 0.0052 -1.582 -1.171 2.754 -0.565 -0.418 0.983 -0.528 -0.391 0.918 27 H 1 5.0E-4 1.0 2.0E-4 0.8112 -3.0E-4 -0.5848 0.5848 -5.0E-4 0.8112 -0.0066 -0.0022 0.0088 -3.543 -1.176 4.72 -1.264 -0.42 1.684 -1.182 -0.392 1.574 28 H 1 PT14206.700S 2025-06-24T13:28:25.000 -77.25947 -14.42203 -10.31560 -10.31556 -10.31347 -10.31275 -10.30217 -10.30215 -6.80140 -6.71209 -4.86433 -4.86384 -4.86059 -1.00751 -0.89040 -0.80609 -0.80203 -0.78925 -0.78313 -0.67424 -0.66722 -0.57181 -0.55018 -0.54621 -0.54537 -0.53560 -0.53196 -0.51608 -0.51154 -0.50596 -0.48997 -0.46912 -0.46143 -0.44604 -0.44053 -0.43788 -0.43587 -0.43493 -0.38386 -0.38385 -0.28287 -0.20825 0.10650 0.12622 0.13766 0.14802 0.16070 0.17185 0.17455 0.18268 0.19123 0.19440 0.19567 0.20089 0.20795 0.21089 0.21936 0.22152 0.23528 0.23635 0.24375 0.24623 0.25701 0.26811 0.28095 0.30011 0.31007 0.34702 0.35715 0.35811 0.38193 0.40737 0.43247 0.44785 0.48738 0.49724 0.51504 0.52408 0.54062 0.56103 0.57256 0.59535 0.61878 0.62706 0.63509 0.64273 0.65259 0.67411 0.68065 0.68702 0.69821 0.70124 0.71790 0.72176 0.72662 0.72850 0.73144 0.74407 0.74842 0.75226 0.75774 0.75940 0.76503 0.77770 0.78839 0.79389 0.80331 0.80854 0.81102 0.81447 0.81870 0.83490 0.84857 0.85448 0.88855 0.90322 0.90817 0.91001 0.94499 0.99221 1.00853 1.02354 1.03945 1.05072 1.08897 1.09855 1.12590 1.13293 1.18522 1.19357 1.21567 1.25006 1.26018 1.26783 1.26876 1.30583 1.34174 1.39732 1.45590 1.46239 1.50590 1.51214 1.53296 1.57159 1.57397 1.58179 1.59260 1.60509 1.60561 1.61858 1.63199 1.64312 1.64616 1.74744 1.75256 1.79422 1.80710 1.82379 1.82949 1.85194 1.85925 1.87777 1.88620 1.88763 1.89233 1.89363 1.91396 1.92069 1.93314 1.93836 1.94778 1.95231 1.97346 1.98418 1.99476 2.00830 2.02208 2.02345 2.03194 2.04419 2.05433 2.08393 2.09766 2.10043 2.10853 2.11398 2.18326 2.27907 2.28230 2.29000 2.31001 2.32033 2.33975 2.38310 2.38735 2.46755 2.49447 2.49924 2.50056 2.51060 2.51170 2.51836 2.52048 2.53451 2.53676 2.68593 2.69027 2.72475 2.73569 2.73769 2.74008 2.78055 2.78410 2.80729 2.81306 2.95597 2.96921 2.97075 2.97689 2.98157 2.98798 2.99231 3.00619 3.01109 3.02123 3.03595 3.23873 3.23911 3.26479 3.26560 -77.25963 -14.42189 -10.31531 -10.31527 -10.31347 -10.31129 -10.30198 -10.30196 -6.79593 -6.71226 -4.86449 -4.86373 -4.86099 -1.00725 -0.88767 -0.80536 -0.79940 -0.78904 -0.78259 -0.66669 -0.66554 -0.56387 -0.54911 -0.54585 -0.54480 -0.53454 -0.53014 -0.51085 -0.50413 -0.50157 -0.48920 -0.46810 -0.46048 -0.44407 -0.44037 -0.43588 -0.43460 -0.43197 -0.37815 -0.37518 -0.27994 0.02956 0.10639 0.12785 0.13876 0.15320 0.16841 0.17231 0.17435 0.18302 0.19433 0.19450 0.19930 0.20322 0.20823 0.21443 0.22154 0.22161 0.23594 0.23644 0.24759 0.25458 0.25634 0.27159 0.28104 0.30115 0.31264 0.34741 0.35863 0.36515 0.39504 0.40728 0.43356 0.44974 0.49876 0.50059 0.51900 0.52423 0.54337 0.56180 0.57291 0.59478 0.62053 0.62767 0.63743 0.64430 0.65560 0.67468 0.68420 0.68756 0.70034 0.70139 0.72090 0.72225 0.72684 0.73144 0.73367 0.74473 0.74931 0.75251 0.75868 0.76090 0.76657 0.77864 0.79063 0.79496 0.80684 0.81168 0.81176 0.81567 0.81950 0.83877 0.84870 0.85690 0.88951 0.90528 0.91171 0.91254 0.94494 0.99410 1.00953 1.02456 1.04192 1.05547 1.09860 1.10138 1.12663 1.15328 1.18534 1.19670 1.21613 1.25893 1.26095 1.26858 1.27550 1.30682 1.35580 1.39747 1.46454 1.47766 1.50632 1.52208 1.54626 1.57409 1.57649 1.58845 1.59276 1.60524 1.60590 1.62059 1.63202 1.64319 1.64751 1.74749 1.75302 1.79443 1.80719 1.82534 1.83171 1.85214 1.86238 1.88084 1.88760 1.88802 1.89260 1.89489 1.91441 1.92133 1.93442 1.93905 1.94792 1.95265 1.97365 1.98543 1.99589 2.01573 2.02465 2.03070 2.03320 2.04528 2.05787 2.08473 2.09865 2.10071 2.10897 2.11436 2.18598 2.27919 2.28249 2.29080 2.31199 2.32104 2.33997 2.38328 2.38754 2.46769 2.49582 2.50057 2.50111 2.51131 2.51207 2.51918 2.52117 2.53474 2.53763 2.69127 2.69762 2.72523 2.73598 2.73880 2.74058 2.78097 2.78554 2.80754 2.81329 2.95645 2.96954 2.97187 2.97715 2.98198 2.98886 2.99330 3.00697 3.01162 3.02199 3.03632 3.23903 3.23939 3.26498 3.26590 2-A. 1.04357145e+00 -4.77136630e-04 1.53947792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6525 -0.0012 3.9130 4.7273 -68.0288 -65.9831 -75.4950 -0.0044 4.2071 0.0042 1.8068 3.8525 -5.6594 -0.0044 4.2071 0.0042 41.6338 -0.0113 35.3663 -1.3842 0.0270 7.1333 -13.4306 -0.0171 6.0692 -0.0010 -2443.1859 -466.0666 -571.3365 -0.0886 23.5407 -0.0002 0.0248 46.7366 0.0209 -441.0698 -461.7785 -171.4001 0.0192 -0.5557 0.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -661.1509507 0.75331 0. 0.750007 9.599E-9 1.586E-6 1.458719,-4.2603985,2.8016795,3.0097678,0.2729571,-0.665297 C01 [X(C6H20B1N1P1)] 1.0675279 1.4994972 0.2663193 -0.000001357 -0.000002855 -0.000001265 -0.000001396 0.000002093 -0.000000557 0.000002412 0.000000466 0.000000972 0.000000207 0.000000098 0.000000709 -0.000000347 0.000000758 0.000000922 0.000000231 -0.000000364 0.000000700 0.000000652 -0.000000139 -0.000000006 -0.000000836 0.000000637 0.000001152 -0.000001740 0.000000270 -0.000000381 -0.000001434 0.000000119 0.000003281 0.000002162 -0.000000009 -0.000005397 0.000001184 0.000001601 0.000000690 -0.000001069 -0.000001234 -0.000001556 0.000000308 0.000004353 -0.000004335 -0.000000395 0.000000204 0.000000286 -0.000000087 -0.000000560 -0.000000232 -0.000001852 -0.000005175 0.000006257 0.000001127 -0.000001576 0.000001885 0.000000129 -0.000000280 0.000000073 -0.000000425 0.000000260 0.000000017 0.000000150 0.000000179 -0.000000475 -0.000000188 0.000001368 -0.000001622 -0.000000170 -0.000000251 0.000000306 0.000000702 0.000000184 0.000000260 0.000001561 -0.000001120 0.000000648 -0.000000244 0.000000812 -0.000000939 0.000000761 -0.000000425 -0.000000186 -0.000000044 0.000000301 -0.000000365 0.000000003 0.000000287 -0.000000843 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9292,-1.8465,-.1392;.8211,-2.2292,-1.2816;.6605,-2.4936,.8468;3.6267,-.2371,.2634;3.9144,-.8849,1.1039;4.0465,-.6655,-.6579;1.504,.9805,-1.2183;.4295,1.1978,-1.2889;1.8277,.5279,-2.1664;1.2873,.6212,1.6688;.2105,.8357,1.631;1.4751,-.0552,2.5148;-3.0197,.1137,-.1878;-2.5352,1.4535,.0123;-2.8329,2.0992,-.8287;-2.9614,1.8828,.9325;-1.4234,1.5127,.1006;-2.7394,-.7481,.9378;-3.1537,-.3128,1.8607;-3.2111,-1.7312,.7879;-1.65,-.9256,1.0874;-2.5652,-.4566,-1.4353;-3.0359,-1.4386,-1.5957;-2.8505,.1951,-2.276;-1.4626,-.6117,-1.4651;1.8476,1.5556,1.8178;2.0619,1.9132,-1.0504;4.0366,.7729,.4199;1.7887,-.2201,.1277; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 81 C1[X(C6H20BNP)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9292,-1.8465,-.1392;.8211,-2.2292,-1.2816;.6605,-2.4936,.8468;3.6267,-.2371,.2634;3.9144,-.8849,1.1039;4.0465,-.6655,-.6579;1.504,.9805,-1.2183;.4295,1.1978,-1.2889;1.8277,.5279,-2.1664;1.2873,.6212,1.6688;.2105,.8357,1.631;1.4751,-.0552,2.5148;-3.0197,.1137,-.1878;-2.5352,1.4535,.0123;-2.8329,2.0992,-.8287;-2.9614,1.8828,.9325;-1.4234,1.5127,.1006;-2.7394,-.7481,.9378;-3.1537,-.3128,1.8607;-3.2111,-1.7312,.7879;-1.65,-.9256,1.0874;-2.5652,-.4566,-1.4353;-3.0359,-1.4386,-1.5957;-2.8505,.1951,-2.276;-1.4626,-.6117,-1.4651;1.8476,1.5556,1.8178;2.0619,1.9132,-1.0504;4.0366,.7729,.4199;1.7887,-.2201,.1277; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 1 1 12 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PMe3_TMA_add1.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 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 2 3 25 29 5 6 28 29 8 9 27 29 11 12 26 29 17 14 18 22 15 16 17 19 20 21 23 24 25 1.2096 1.2096 3.0006 1.8588 1.0994 1.0994 1.1012 1.8431 1.0986 1.0994 1.0997 1.8259 1.0986 1.0994 1.0997 1.8259 2.3388 1.4388 1.445 1.445 1.1013 1.1013 1.1168 1.1013 1.1007 1.1138 1.1007 1.1013 1.1139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 25 5 5 5 6 6 28 8 8 8 9 9 27 11 11 11 12 12 26 10 14 14 18 13 13 13 15 15 16 11 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 17 18 18 18 18 18 18 22 22 22 22 22 22 29 29 29 29 29 29 3 25 29 25 29 29 6 28 29 28 29 29 9 27 29 27 29 29 12 26 29 26 29 29 17 18 22 22 15 16 17 16 17 17 14 19 20 21 20 21 21 23 24 25 24 25 25 4 7 10 7 10 10 125.4962 68.9987 116.9873 113.7812 116.9885 94.1256 108.1273 109.5341 108.8284 109.5332 108.8256 111.9113 108.3005 109.7698 109.2683 109.3575 108.6086 111.4716 108.2985 109.7677 109.2733 109.3584 108.6075 111.4709 139.7938 112.4408 112.4347 112.0913 110.4146 110.4164 113.3021 107.7492 107.3666 107.3719 137.0433 110.1235 110.0869 112.9181 107.8115 108.5663 107.1632 110.0873 110.1234 112.916 107.8118 107.1661 108.565 117.6174 113.416 113.4153 102.4642 102.4696 106.0435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 1 1 25 25 22 22 17 17 -1 -2 176.7802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 213.4039 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 2 2 2 3 3 3 29 29 29 2 2 2 3 3 3 25 25 25 5 5 5 6 6 6 28 28 28 8 8 8 9 9 9 27 27 27 12 26 29 11 11 11 12 12 12 26 26 26 10 18 18 18 22 22 22 14 14 14 22 22 22 14 14 14 18 18 18 13 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 22 22 22 22 22 22 22 22 22 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 11 11 11 29 29 29 29 29 29 29 29 29 17 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 17 17 17 13 23 24 13 23 24 13 23 24 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 17 17 17 1 4 7 1 4 7 1 4 7 14 15 16 17 15 16 17 19 20 21 19 20 21 23 24 25 23 24 25 11 11 11 174.7471 63.4177 -58.3364 51.4675 -59.8619 178.3841 -69.4934 179.1773 57.4232 -86.038 33.4351 154.4821 86.0925 -154.4345 -33.3874 -154.5382 -35.0652 85.9818 -58.8062 176.0961 66.295 58.81 -66.2877 -176.0888 -179.9996 54.9027 -54.8984 61.0347 -171.1522 -64.0751 -56.9143 70.8988 177.9759 -177.4628 -49.6497 57.4274 -156.3006 84.3695 -38.1583 -61.1103 171.0731 63.9999 56.8385 -70.978 -178.0512 177.387 49.5704 -57.5028 158.4473 -175.6841 -56.631 63.8465 56.6732 175.7264 -63.7961 55.6874 174.4295 -65.8517 -176.4882 -57.7462 61.9727 -174.4488 -55.7063 65.8297 57.7236 176.4662 -61.9978 -68.161 169.6557 54.0284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00053 0.00068 0.00089 0.00150 0.00167 0.00202 0.00231 0.00319 0.00373 0.00506 0.00705 0.00987 0.01192 0.01579 0.01805 0.02326 0.03036 0.03301 0.03391 0.03508 0.03771 0.03880 0.04011 0.04102 0.04166 0.04551 0.04832 0.05087 0.05549 0.05931 0.06055 0.06222 0.06512 0.06731 0.07222 0.07990 0.08368 0.08872 0.09983 0.10733 0.10866 0.11155 0.11531 0.12388 0.12584 0.13038 0.13150 0.13666 0.14635 0.15938 0.16746 0.18870 0.18966 0.19246 0.20129 0.21818 0.22778 0.23733 0.23817 0.28476 0.30538 0.30855 0.33742 0.33893 0.34036 0.34140 0.34240 0.34305 0.34338 0.34548 0.34749 0.34781 0.34964 0.34974 0.35006 0.35013 0.35227 0.37333 0.38142 0.39527 Angle between quadratic step and forces= 60.74 degrees. 1 2 3 0.00158554 0.00000150 0.00000000 0.00000075 0.00000017 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.28584 2.28583 5.67031 3.51254 2.07757 2.07758 2.08091 3.48299 2.07600 2.07756 2.07807 3.45051 2.07600 2.07756 2.07807 3.45049 4.41969 2.71888 2.73068 2.73070 2.08111 2.08110 2.11054 2.08123 2.07997 2.10485 2.07997 2.08123 2.10488 2.19032 1.20425 2.04181 1.98586 2.04183 1.64280 1.88718 1.91173 1.89941 1.91171 1.89936 1.95322 1.89020 1.91584 1.90709 1.90865 1.89558 1.94555 1.89017 1.91581 1.90718 1.90866 1.89556 1.94553 2.43986 1.96246 1.96236 1.95636 1.92710 1.92713 1.97749 1.88058 1.87390 1.87399 2.39186 1.92202 1.92138 1.97079 1.88167 1.89484 1.87035 1.92139 1.92202 1.97076 1.88167 1.87040 1.89482 2.05281 1.97948 1.97947 1.78834 1.78843 1.85081 3.08540 3.72460 3.04991 1.10685 -1.01816 0.89828 -1.04479 3.11339 -1.21289 3.12723 1.00222 -1.50165 0.58355 2.69622 1.50260 -2.69539 -0.58272 -2.69720 -0.61200 1.50067 -1.02636 3.07346 1.15707 1.02643 -1.15694 -3.07333 -3.14159 0.95823 -0.95816 1.06526 -2.98717 -1.11832 -0.99334 1.23742 3.10627 -3.09731 -0.86655 1.00230 -2.72796 1.47253 -0.66599 -1.06658 2.98579 1.11701 0.99202 -1.23880 -3.10758 3.09599 0.86517 -1.00361 2.76543 -3.06627 -0.98840 1.11433 0.98913 3.06700 -1.11345 0.97193 3.04437 -1.14933 -3.08030 -1.00786 1.08163 -3.04471 -0.97226 1.14895 1.00747 3.07992 -1.08207 -1.18963 2.96105 0.94297 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00011 0.00011 0.00015 0.00013 0.00013 0.00014 0.00024 0.00023 0.00025 -0.00049 -0.00053 -0.00056 2.28583 2.28583 5.67038 3.51254 2.07757 2.07757 2.08091 3.48299 2.07600 2.07755 2.07807 3.45049 2.07600 2.07756 2.07807 3.45051 4.41775 2.71888 2.73070 2.73070 2.08111 2.08111 2.11053 2.08123 2.07997 2.10487 2.07997 2.08123 2.10487 2.19035 1.20321 2.04180 1.98747 2.04181 1.64219 1.88718 1.91172 1.89939 1.91172 1.89939 1.95322 1.89020 1.91582 1.90708 1.90866 1.89562 1.94553 1.89020 1.91582 1.90708 1.90866 1.89561 1.94553 2.44025 1.96238 1.96237 1.95635 1.92712 1.92712 1.97744 1.88059 1.87396 1.87396 2.39426 1.92202 1.92138 1.97076 1.88167 1.89483 1.87039 1.92138 1.92202 1.97076 1.88167 1.87039 1.89483 2.05281 1.97947 1.97950 1.78842 1.78840 1.85073 3.08494 3.72440 3.04784 1.10475 -1.02055 0.89662 -1.04647 3.11141 -1.21489 3.12520 0.99990 -1.50231 0.58300 2.69558 1.50192 -2.69596 -0.58338 -2.69636 -0.61106 1.50152 -1.02639 3.07338 1.15705 1.02640 -1.15701 -3.07334 -3.14158 0.95819 -0.95814 1.06609 -2.98629 -1.11747 -0.99252 1.23829 3.10711 -3.09653 -0.86572 1.00311 -2.72839 1.47207 -0.66639 -1.06615 2.98622 1.11738 0.99246 -1.23836 -3.10720 3.09646 0.86565 -1.00319 2.76477 -3.06665 -0.98876 1.11388 0.98882 3.06671 -1.11383 0.97209 3.04454 -1.14913 -3.08019 -1.00775 1.08177 -3.04458 -0.97213 1.14909 1.00770 3.08015 -1.08182 -1.19013 2.96052 0.94242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.004955 0.001586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.854485e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 239 A 230 A 230 377 239 42 41 560.6197101096 29 29 29 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 -0.0196735318 0.000000 1.209613 0.000000 1.209609 2.150693 0.000000 3.166752 3.771844 3.772301 0.000000 3.373593 4.131129 3.638961 1.099404 0.000000 3.373577 3.638317 4.131701 1.099406 1.780308 0.000000 3.080021 3.282155 4.128613 2.860737 3.831704 3.080212 0.000000 3.292355 3.449352 4.271030 3.832910 4.712541 4.117438 1.098570 0.000000 3.248744 3.065561 4.423918 3.118578 4.128522 2.936424 1.099397 1.781574 0.000000 3.080004 4.128748 3.281904 2.860839 3.080443 3.831760 2.917333 3.133086 3.874167 0.000000 3.293035 4.271906 3.449899 3.832929 4.117880 4.712497 3.132477 2.950455 4.138902 1.098574 0.000000 3.248098 4.423358 3.064576 3.119462 2.937559 4.129259 3.874180 4.139070 4.730536 1.099396 1.781555 0.000000 4.408940 4.630009 4.627352 6.670927 7.123725 7.124579 4.719890 3.779540 5.252086 4.717479 3.776722 5.247441 0.000000 4.786961 5.147881 5.146727 6.394502 6.946693 6.946784 4.248856 3.247697 4.963707 4.248263 3.246652 4.961958 1.438767 0.000000 5.495247 5.682597 6.008794 6.955389 7.626644 7.416143 4.495774 3.415748 5.097082 5.039601 4.112055 5.863385 2.094809 1.101276 0.000000 5.494872 6.009833 5.681495 6.953073 7.413961 7.624620 5.037866 4.111227 5.863048 4.492825 3.412592 5.093388 2.094830 1.101273 1.779062 0.000000 4.108070 4.577072 4.577104 5.347099 5.936892 5.936298 3.254577 2.337324 4.084010 3.255980 2.338801 4.085050 2.142125 1.116848 1.787290 1.787349 0.000000 3.978074 4.449258 3.822892 6.422035 6.657261 6.971458 5.063871 4.334343 5.667676 4.315487 3.419167 4.552882 1.445012 2.396949 3.352081 2.640278 2.746580 0.000000 4.798153 5.417129 4.509155 6.966401 7.131504 7.636164 5.731226 5.004147 6.460587 4.542223 3.562267 4.681875 2.096680 2.630436 3.626800 2.391512 3.069891 1.101339 0.000000 4.244451 4.559519 3.946435 7.018747 7.182561 7.476568 5.797440 5.113356 6.262692 5.152229 4.359717 5.267967 2.095719 3.346777 4.174762 3.625514 3.767092 1.100675 1.779335 0.000000 3.000816 3.662960 2.802680 5.384821 5.564581 5.963543 4.347070 3.805288 4.979395 3.370236 2.619015 3.544193 2.140616 2.756760 3.770992 3.103438 2.640142 1.113840 1.798545 1.782045 0.000000 3.977795 3.825264 4.445519 6.424452 6.972545 6.660546 4.320999 3.424455 4.560908 5.063466 4.333232 5.664661 1.445022 2.396872 2.640468 3.352066 2.746086 2.397234 3.351205 2.642779 2.724228 0.000000 4.243813 3.949648 4.554365 7.020651 7.476681 7.185887 5.157984 4.365020 5.277040 5.795632 5.111070 6.257698 2.095729 3.346739 3.625708 4.174826 3.766650 2.642611 3.637071 2.407924 3.063137 1.100672 0.000000 4.797954 4.510703 5.413710 6.970607 7.638963 7.136337 4.549424 3.569025 4.691323 5.732713 5.004492 6.459503 2.096687 2.630475 2.391842 3.627022 3.069389 3.351192 4.178811 3.637074 3.742945 1.101339 1.779336 0.000000 3.000598 2.804489 3.659773 5.387869 5.965448 5.568201 3.375941 2.624044 3.552046 4.347761 3.805263 4.977866 2.140609 2.756468 3.103541 3.770609 2.639324 2.724402 3.742981 3.063709 2.578488 1.113853 1.782086 1.798541 0.000000 4.030834 4.998480 4.329974 2.965678 3.276808 3.987241 3.109119 3.433807 4.114702 1.099666 1.798133 1.794277 5.458241 4.741196 5.404296 4.900788 3.694572 5.207870 5.339094 6.120007 4.350105 5.839937 6.668271 6.378289 5.141241 0.000000 4.030882 4.330376 4.998287 2.966216 3.987681 3.277556 1.099668 1.798155 1.794268 3.108491 3.431969 4.114533 5.459395 4.740603 4.903326 5.400603 3.692198 5.838420 6.374306 6.668218 5.138759 5.212886 6.125242 5.346523 4.355364 2.898332 0.000000 4.102315 4.716641 4.716985 1.101171 1.797458 1.797450 3.023324 4.013948 3.409964 3.023416 4.013641 3.411079 7.113001 6.619429 7.106860 7.103992 5.519070 6.963819 7.413133 7.676882 5.972216 6.966841 7.679349 7.418430 5.975886 2.712644 2.713168 0.000000 1.858754 2.637940 2.637952 1.843120 2.431813 2.431775 1.825930 2.421724 2.413263 1.825923 2.421789 2.413240 4.830245 4.637842 5.258569 5.256736 3.649701 4.630122 5.238209 5.264691 3.639105 4.631963 5.266010 5.241352 3.641575 2.452175 2.452192 2.474759 0.000000 C6H20BNP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9572,.0009,-1.8247;.7785,1.0764,-2.3487;.7763,-1.0743,-2.3485;3.6327,-.001,-.1307;3.9964,-.8913,-.6635;3.9974,.889,-.6632;1.3789,1.459,.8553;.2967,1.4766,1.0433;1.6465,2.3654,.2938;1.3769,-1.4584,.855;.2948,-1.4739,1.0442;1.642,-2.3651,.2927;-3.0359,-.0005,.0446;-2.5741,.0021,1.4072;-2.9477,.8919,1.9377;-2.9453,-.8871,1.9403;-1.4608,.0038,1.4964;-2.6537,-1.1998,-.6651;-3.013,-2.0901,-.1255;-3.1087,-1.2072,-1.6673;-1.5522,-1.2895,-.8035;-2.656,1.1974,-.6687;-3.1106,1.2008,-1.6711;-3.0172,2.0887,-.132;-1.5545,1.289,-.807;1.9213,-1.4497,1.8104;1.9223,1.4487,1.8113;4.0257,-.0014,.898;1.7899,.0001,-.1629; 1.9880294 0.5364463 0.5352311 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= 239 239 239 239 239 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -661.150950709114 -661.150950709 1 0.7533 6.559253557627e+02 -2.669446971991e+03 7.917706289417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572743378 LenY= 1572685816 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. 0.7533 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430433532. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.74D-14 1.11D-09 XBig12= 9.80D+01 2.19D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.74D-14 1.11D-09 XBig12= 5.37D+00 5.14D-01. 87 vectors produced by pass 2 Test12= 1.74D-14 1.11D-09 XBig12= 1.68D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 1.74D-14 1.11D-09 XBig12= 2.89D-03 7.86D-03. 87 vectors produced by pass 4 Test12= 1.74D-14 1.11D-09 XBig12= 2.99D-05 6.62D-04. 87 vectors produced by pass 5 Test12= 1.74D-14 1.11D-09 XBig12= 3.27D-07 5.69D-05. 87 vectors produced by pass 6 Test12= 1.74D-14 1.11D-09 XBig12= 2.88D-09 5.61D-06. 29 vectors produced by pass 7 Test12= 1.74D-14 1.11D-09 XBig12= 2.23D-11 4.50D-07. 3 vectors produced by pass 8 Test12= 1.74D-14 1.11D-09 XBig12= 1.59D-13 4.44D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.11D-09 XBig12= 1.23D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 644 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.861 -0.006 108.547 5.622 -0.006 117.651 122.271 -0.002 116.992 5.149 -0.006 123.975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H C H H C H H C H H N C H H H C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 31 0.08357 -0.00938 -0.00938 0.09761 -0.00066 -0.00066 0.01880 0.00021 -0.00030 0.01872 0.00021 -0.00030 0.00505 -0.00044 0.00007 0.00007 0.00030 0.00649 0.00036 -0.00004 0.00047 0.00652 -0.00004 0.00036 0.00047 0.00062 0.00062 0.00364 -0.06604 119.87213 -41.93171 -41.93778 109.73111 -2.92903 -2.93147 21.13515 0.91956 -1.33449 21.04859 0.91884 -1.33410 1.63035 -0.49614 0.30293 0.30238 1.34909 7.29886 1.58921 -0.17077 2.10698 7.32588 -0.17096 1.59065 2.11091 2.76980 2.77393 16.26738 -119.60080 42.77336 -14.96228 -14.96444 39.15479 -1.04515 -1.04602 7.54155 0.32812 -0.47618 7.51066 0.32786 -0.47604 0.58175 -0.17703 0.10809 0.10790 0.48139 2.60442 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1.728 1.594 17 0.685 1.697 1.487 18 0.688 1.687 1.457 19 0.721 1.592 1.203 20 0.794 1.398 0.848 21 0.797 1.390 0.836 22 0.827 1.317 0.738 0.201552e-96 -96.695612 -222.649876 0.378405e+21 20.577957 47.382497 0.232397e+07 6.366230 14.658787 0.200000e+01 0.301030 0.693147 0.708719e+08 7.850474 18.076384 0.114874e+07 6.060223 13.954179 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6525 -0.0012 3.9130 4.7273 -68.0288 -65.9831 -75.4950 -0.0044 4.2071 0.0042 1.8068 3.8525 -5.6594 -0.0044 4.2071 0.0042 41.6338 -0.0113 35.3663 -1.3842 0.0270 7.1333 -13.4306 -0.0171 6.0692 -0.0010 -2443.1859 -466.0666 -571.3364 -0.0886 23.5407 -0.0002 0.0248 46.7366 0.0209 -441.0698 -461.7785 -171.4001 0.0192 -0.5557 0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -661.1509507 0.75331 0. 0.750007 4.632E-9 1.588E-6 0.2549605 0.2712853 -660.8796654 -660.8787212 -660.9407281 1.4587192,-4.2603987,2.8016795,3.0097687,0.2729575,-0.6652965 C01 [X(C6H20B1N1P1)] 1.067528 1.499497 0.2663194 -0.5216323 0.1740824 -0.0148852 0.11427 -0.2365884 -0.0163016 -0.0225599 -0.0118091 -0.0388935 0.002831 -0.0607376 -0.0109437 -0.0657504 -0.129214 -0.0779398 -0.0311916 -0.0937982 -0.2334213 -0.0057051 -0.0800853 0.02457 -0.087501 -0.1733873 0.0803064 0.0433511 0.0971163 -0.1806118 -0.4566033 -0.0460366 -0.0235103 -0.1451012 -0.2708874 -0.0172325 -0.0357592 -0.0097776 -0.2234934 0.0511391 0.0254395 -0.031125 0.0164755 0.0491381 0.0562091 -0.0434018 0.0524579 0.0126621 0.0384013 0.0228687 0.042935 0.0118551 0.0722597 -0.0404728 0.0527395 -0.0352221 0.0022306 -0.2771573 -0.0221975 0.0013513 0.0189463 -0.2620324 0.0814773 0.0187032 0.0535222 -0.2597777 0.0079023 0.0280676 -0.0206134 0.0514338 0.0613764 0.0245041 -0.0617284 0.004197 0.0694741 0.074357 0.0057483 0.0283186 0.019372 0.0563505 -0.0208435 0.0314375 -0.0175379 -0.0200981 -0.2742946 -0.0133352 -0.005439 0.0343041 -0.2300548 -0.069432 -0.011564 -0.0481021 -0.2946021 -0.0035545 0.0241014 0.0164852 0.040068 0.0675322 -0.0196243 0.0622531 -0.0022212 0.0751503 0.0808234 0.0067107 -0.0122181 0.020056 0.0420087 0.0405125 -0.012054 0.0352308 -0.0120143 -0.8328864 0.0204824 -0.0147878 0.021253 -0.6120577 -0.0002496 -0.0147057 -0.0003254 -0.5979508 0.6065478 0.0695271 0.0460298 0.1212293 0.4884415 0.0570281 0.052222 0.0532789 0.1064682 0.0137987 0.0156331 -0.0484054 0.0171234 -0.0408785 0.0631463 -0.066507 0.1357131 -0.0534511 -0.0048316 0.0208071 0.0634366 0.0075071 0.0048256 -0.0489523 0.0801308 -0.1206591 -0.0803792 -0.348803 -0.1062852 -0.0402353 0.0585963 -0.0660277 -0.0065569 -0.0197267 -0.0186971 0.0185522 0.4808741 -0.0468847 0.0406968 -0.0838307 0.254432 -0.1910011 0.1043269 -0.1990185 0.3621532 -0.0057677 0.0386359 0.0587341 0.0717155 0.0226268 -0.0891089 0.0713585 -0.0200332 -0.1215681 0.0038664 -0.0646179 -0.017629 -0.0823448 -0.1117379 0.0301614 -0.0445873 -0.0341114 0.0462103 -0.2179789 0.0653435 -0.0989724 -0.0414785 -0.0060345 0.0397157 0.004225 0.0432103 -0.022782 0.5021556 -0.0627369 -0.0399834 -0.0815602 0.17122 0.1337022 -0.1106375 0.1457702 0.4238358 -0.0014344 -0.0675896 -0.0053698 -0.0818156 -0.1007119 -0.0798997 0.0176517 -0.0132521 0.0406094 0.0085931 0.0440809 -0.0318346 0.0689148 -0.0136248 0.128562 -0.0372144 0.0552064 -0.0997682 -0.2271368 0.0480163 0.0840116 -0.0300189 0.01236 -0.0376175 -0.0416242 -0.0275602 -0.031021 0.0369552 -0.067363 -0.0089168 -0.06536 -0.0501234 -0.0589427 -0.0036575 -0.0586847 0.0331663 0.0379873 -0.0733549 -0.0099108 -0.0702315 -0.0706506 0.0222404 -0.0145142 0.0215682 0.0527672 -0.0783179 -0.1019017 -0.0252095 -0.1004528 -0.0633219 -0.0264817 -0.0250318 -0.0265841 0.0836962 1.3098717 0.2035813 0.0534206 0.2423255 1.1347616 0.0430913 0.0580658 0.0401229 0.9428567 130.9315712|5.1256246|117.2247239|2.3078185|1.4663995|108.9018238 -0.000001349 -0.000002860 -0.000001263 -0.000001370 0.000002082 -0.000000556 0.000002387 0.000000477 0.000000971 0.000000200 0.000000093 0.000000703 -0.000000350 0.000000758 0.000000920 0.000000233 -0.000000365 0.000000699 0.000000672 -0.000000138 -0.000000009 -0.000000859 0.000000641 0.000001150 -0.000001739 0.000000268 -0.000000384 -0.000001423 0.000000117 0.000003282 0.000002155 -0.000000007 -0.000005396 0.000001183 0.000001605 0.000000685 -0.000001090 -0.000001256 -0.000001568 0.000000296 0.000004402 -0.000004318 -0.000000402 0.000000213 0.000000275 -0.000000091 -0.000000559 -0.000000231 -0.000001821 -0.000005182 0.000006259 0.000001122 -0.000001604 0.000001929 0.000000127 -0.000000279 0.000000070 -0.000000424 0.000000267 0.000000015 0.000000158 0.000000181 -0.000000481 -0.000000181 0.000001334 -0.000001672 -0.000000162 -0.000000231 0.000000312 0.000000700 0.000000183 0.000000266 0.000001555 -0.000001117 0.000000655 -0.000000248 0.000000808 -0.000000939 0.000000765 -0.000000418 -0.000000186 -0.000000044 0.000000305 -0.000000366 0.000000000 0.000000281 -0.000000824 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9292,-1.8465,-.1392;.8211,-2.2292,-1.2816;.6605,-2.4936,.8468;3.6267,-.2371,.2634;3.9144,-.8849,1.1039;4.0465,-.6655,-.6579;1.504,.9805,-1.2183;.4295,1.1978,-1.2889;1.8277,.5279,-2.1664;1.2873,.6212,1.6688;.2105,.8357,1.631;1.4751,-.0552,2.5148;-3.0197,.1137,-.1878;-2.5352,1.4535,.0123;-2.8329,2.0992,-.8287;-2.9614,1.8828,.9325;-1.4234,1.5127,.1006;-2.7394,-.7481,.9378;-3.1537,-.3128,1.8607;-3.2111,-1.7312,.7879;-1.65,-.9256,1.0874;-2.5652,-.4566,-1.4353;-3.0359,-1.4386,-1.5957;-2.8505,.1951,-2.276;-1.4626,-.6117,-1.4651;1.8476,1.5556,1.8178;2.0619,1.9132,-1.0504;4.0366,.7729,.4199;1.7887,-.2201,.1277; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C6H20BNP)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9292,-1.8465,-.1392;.8211,-2.2292,-1.2816;.6605,-2.4936,.8468;3.6267,-.2371,.2634;3.9144,-.8849,1.1039;4.0465,-.6655,-.6579;1.504,.9805,-1.2183;.4295,1.1978,-1.2889;1.8277,.5279,-2.1664;1.2873,.6212,1.6688;.2105,.8357,1.631;1.4751,-.0552,2.5148;-3.0197,.1137,-.1878;-2.5352,1.4535,.0123;-2.8329,2.0992,-.8287;-2.9614,1.8828,.9325;-1.4234,1.5127,.1006;-2.7394,-.7481,.9378;-3.1537,-.3128,1.8607;-3.2111,-1.7312,.7879;-1.65,-.9256,1.0874;-2.5652,-.4566,-1.4353;-3.0359,-1.4386,-1.5957;-2.8505,.1951,-2.276;-1.4626,-.6117,-1.4651;1.8476,1.5556,1.8178;2.0619,1.9132,-1.0504;4.0366,.7729,.4199;1.7887,-.2201,.1277; chk=PMe3_TMA_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 1 1 12 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PMe3_TMA_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 570 A 570 817 636 42 41 560.6197101096 29 29 29 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 -0.0196735318 0.000000 1.209613 0.000000 1.209609 2.150693 0.000000 3.166752 3.771844 3.772301 0.000000 3.373593 4.131129 3.638961 1.099404 0.000000 3.373577 3.638317 4.131701 1.099406 1.780308 0.000000 3.080021 3.282155 4.128613 2.860737 3.831704 3.080212 0.000000 3.292355 3.449352 4.271030 3.832910 4.712541 4.117438 1.098570 0.000000 3.248744 3.065561 4.423918 3.118578 4.128522 2.936424 1.099397 1.781574 0.000000 3.080004 4.128748 3.281904 2.860839 3.080443 3.831760 2.917333 3.133086 3.874167 0.000000 3.293035 4.271906 3.449899 3.832929 4.117880 4.712497 3.132477 2.950455 4.138902 1.098574 0.000000 3.248098 4.423358 3.064576 3.119462 2.937559 4.129259 3.874180 4.139070 4.730536 1.099396 1.781555 0.000000 4.408940 4.630009 4.627352 6.670927 7.123725 7.124579 4.719890 3.779540 5.252086 4.717479 3.776722 5.247441 0.000000 4.786961 5.147881 5.146727 6.394502 6.946693 6.946784 4.248856 3.247697 4.963707 4.248263 3.246652 4.961958 1.438767 0.000000 5.495247 5.682597 6.008794 6.955389 7.626644 7.416143 4.495774 3.415748 5.097082 5.039601 4.112055 5.863385 2.094809 1.101276 0.000000 5.494872 6.009833 5.681495 6.953073 7.413961 7.624620 5.037866 4.111227 5.863048 4.492825 3.412592 5.093388 2.094830 1.101273 1.779062 0.000000 4.108070 4.577072 4.577104 5.347099 5.936892 5.936298 3.254577 2.337324 4.084010 3.255980 2.338801 4.085050 2.142125 1.116848 1.787290 1.787349 0.000000 3.978074 4.449258 3.822892 6.422035 6.657261 6.971458 5.063871 4.334343 5.667676 4.315487 3.419167 4.552882 1.445012 2.396949 3.352081 2.640278 2.746580 0.000000 4.798153 5.417129 4.509155 6.966401 7.131504 7.636164 5.731226 5.004147 6.460587 4.542223 3.562267 4.681875 2.096680 2.630436 3.626800 2.391512 3.069891 1.101339 0.000000 4.244451 4.559519 3.946435 7.018747 7.182561 7.476568 5.797440 5.113356 6.262692 5.152229 4.359717 5.267967 2.095719 3.346777 4.174762 3.625514 3.767092 1.100675 1.779335 0.000000 3.000816 3.662960 2.802680 5.384821 5.564581 5.963543 4.347070 3.805288 4.979395 3.370236 2.619015 3.544193 2.140616 2.756760 3.770992 3.103438 2.640142 1.113840 1.798545 1.782045 0.000000 3.977795 3.825264 4.445519 6.424452 6.972545 6.660546 4.320999 3.424455 4.560908 5.063466 4.333232 5.664661 1.445022 2.396872 2.640468 3.352066 2.746086 2.397234 3.351205 2.642779 2.724228 0.000000 4.243813 3.949648 4.554365 7.020651 7.476681 7.185887 5.157984 4.365020 5.277040 5.795632 5.111070 6.257698 2.095729 3.346739 3.625708 4.174826 3.766650 2.642611 3.637071 2.407924 3.063137 1.100672 0.000000 4.797954 4.510703 5.413710 6.970607 7.638963 7.136337 4.549424 3.569025 4.691323 5.732713 5.004492 6.459503 2.096687 2.630475 2.391842 3.627022 3.069389 3.351192 4.178811 3.637074 3.742945 1.101339 1.779336 0.000000 3.000598 2.804489 3.659773 5.387869 5.965448 5.568201 3.375941 2.624044 3.552046 4.347761 3.805263 4.977866 2.140609 2.756468 3.103541 3.770609 2.639324 2.724402 3.742981 3.063709 2.578488 1.113853 1.782086 1.798541 0.000000 4.030834 4.998480 4.329974 2.965678 3.276808 3.987241 3.109119 3.433807 4.114702 1.099666 1.798133 1.794277 5.458241 4.741196 5.404296 4.900788 3.694572 5.207870 5.339094 6.120007 4.350105 5.839937 6.668271 6.378289 5.141241 0.000000 4.030882 4.330376 4.998287 2.966216 3.987681 3.277556 1.099668 1.798155 1.794268 3.108491 3.431969 4.114533 5.459395 4.740603 4.903326 5.400603 3.692198 5.838420 6.374306 6.668218 5.138759 5.212886 6.125242 5.346523 4.355364 2.898332 0.000000 4.102315 4.716641 4.716985 1.101171 1.797458 1.797450 3.023324 4.013948 3.409964 3.023416 4.013641 3.411079 7.113001 6.619429 7.106860 7.103992 5.519070 6.963819 7.413133 7.676882 5.972216 6.966841 7.679349 7.418430 5.975886 2.712644 2.713168 0.000000 1.858754 2.637940 2.637952 1.843120 2.431813 2.431775 1.825930 2.421724 2.413263 1.825923 2.421789 2.413240 4.830245 4.637842 5.258569 5.256736 3.649701 4.630122 5.238209 5.264691 3.639105 4.631963 5.266010 5.241352 3.641575 2.452175 2.452192 2.474759 0.000000 C6H20BNP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.855661 AuxInfo=1/0/N:4,7,10,1,29;14,18,22,13/E:(1,2,3);(1,2,3)/CRV:5.4;/rA:29nBHHCHHCHHCHHNCHHHCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s10;s7;s4;s1s4s7s10;/rC:.9572,.0009,-1.8247;.7785,1.0764,-2.3487;.7763,-1.0743,-2.3485;3.6327,-.001,-.1307;3.9964,-.8913,-.6635;3.9974,.889,-.6632;1.3789,1.459,.8553;.2967,1.4766,1.0433;1.6465,2.3654,.2938;1.3769,-1.4584,.855;.2948,-1.4739,1.0442;1.642,-2.3651,.2927;-3.0359,-.0005,.0446;-2.5741,.0021,1.4072;-2.9477,.8919,1.9377;-2.9453,-.8871,1.9403;-1.4608,.0038,1.4964;-2.6537,-1.1998,-.6651;-3.013,-2.0901,-.1255;-3.1087,-1.2072,-1.6673;-1.5522,-1.2895,-.8035;-2.656,1.1974,-.6687;-3.1106,1.2008,-1.6711;-3.0172,2.0887,-.132;-1.5545,1.289,-.807;1.9213,-1.4497,1.8104;1.9223,1.4487,1.8113;4.0257,-.0014,.898;1.7899,.0001,-.1629; 1.9880294 0.5364463 0.5352311 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= 632 632 632 632 632 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -661.425349090072 -661.474831149518 -0.049482059446 -661.629080248846 -0.154249099327 -661.629714269529 -0.000634020683 -661.629752627948 -0.000038358419 -661.629757544319 -0.000004916371 -661.629758252729 -0.000000708410 -661.629758401847 -0.000000149118 -661.629758423087 -0.000000021240 -661.629758427353 -0.000000004266 -661.629758427642 -0.000000000289 -661.629758427685 -0.000000000043 -661.629758427696 -0.000000000011 -661.629758428 13 0.7535 6.587884068136e+02 -2.673391378308e+03 7.923731764887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572041036 LenY= 1571635904 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. 0.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H C H H C H H C H H N C H H H C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 1 1 1 31 0.02381 -0.00975 -0.00975 0.07720 -0.00064 -0.00064 0.01423 0.00036 -0.00027 0.01417 0.00036 -0.00027 0.00332 -0.00043 0.00007 0.00007 0.00031 0.00450 0.00036 -0.00005 0.00044 0.00452 -0.00005 0.00036 0.00044 0.00070 0.00070 0.00417 -0.07105 34.15546 -43.59905 -43.60216 86.78461 -2.85128 -2.85455 15.99767 1.62638 -1.22442 15.92758 1.62640 -1.22421 1.07164 -0.47812 0.30411 0.30366 1.39909 5.05670 1.59731 -0.23904 1.98316 5.07586 -0.23964 1.59895 1.98764 3.12563 3.12993 18.62033 -128.67244 12.18752 -15.55723 -15.55834 30.96691 -1.01741 -1.01857 5.70837 0.58033 -0.43690 5.68336 0.58034 -0.43683 0.38239 -0.17061 0.10851 0.10835 0.49923 1.80435 0.56996 -0.08529 0.70764 1.81119 -0.08551 0.57054 0.70924 1.11530 1.11684 6.64420 -45.91353 11.39303 -14.54308 -14.54412 28.94823 -0.95108 -0.95217 5.33625 0.54250 -0.40842 5.31287 0.54251 -0.40835 0.35746 -0.15949 0.10144 0.10129 0.46668 1.68673 0.53280 -0.07973 0.66151 1.69313 -0.07993 0.53335 0.66301 1.04260 1.04403 6.21107 -42.92051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 0.273648 0.000069 0.000109 0.067896 0.005807 0.005824 -0.009280 -0.001940 -0.003607 -0.009278 -0.001936 -0.003614 0.019170 0.001727 0.000483 0.000481 0.000619 0.018819 0.001304 0.003294 0.011865 0.018862 0.003303 0.001312 0.011917 -0.002219 -0.002221 0.001549 0.063025 -0.195103 0.012396 0.012362 -0.035253 -0.001746 -0.001762 0.009553 -0.001595 0.003821 0.009565 -0.001601 0.003829 -0.010269 -0.002223 -0.000974 -0.000976 -0.002925 -0.009615 0.000148 -0.002112 -0.004072 -0.009637 -0.002123 0.000149 -0.004103 -0.001213 -0.001218 -0.006308 -0.023085 -0.078546 -0.012465 -0.012471 -0.032643 -0.004061 -0.004062 -0.000272 0.003535 -0.000214 -0.000286 0.003537 -0.000215 -0.008901 0.000496 0.000492 0.000494 0.002306 -0.009205 -0.001452 -0.001182 -0.007793 -0.009226 -0.001180 -0.001461 -0.007813 0.003432 0.003438 0.004759 -0.039940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -0.000505 -0.009517 0.009540 -0.000054 -0.007832 0.007822 0.005406 -0.002356 0.001832 -0.005366 0.002351 -0.001816 0.000028 0.000002 -0.000392 0.000391 -0.000003 -0.000362 0.001881 0.001646 0.008307 0.000404 -0.001632 -0.001883 -0.008290 -0.000497 0.000498 -0.000005 -0.000100 -0.221899 -0.009707 -0.009649 0.021327 0.000572 0.000572 0.003408 -0.002197 0.000926 0.003370 -0.002205 0.000917 -0.005318 -0.001489 -0.001411 -0.001411 -0.003600 -0.006367 -0.001185 0.000995 -0.004225 -0.006373 0.001002 -0.001183 -0.004212 0.001902 0.001906 0.004602 -0.096989 0.000237 -0.028477 0.028496 -0.000009 0.002501 -0.002500 0.014745 0.006239 0.004671 -0.014707 -0.006231 -0.004676 -0.000004 0.000003 0.000462 -0.000461 0.000005 0.000035 -0.001311 0.000125 -0.002160 -0.000046 -0.000119 0.001306 0.002142 -0.002554 0.002549 -0.000005 0.000110 0.0012 1.0 2.0E-4 0.435 -7.0E-4 0.9005 0.9005 -0.001 -0.435 -0.1951 -0.1857 0.3808 -33.405 -31.8 65.205 -11.92 -11.347 23.267 -11.143 -10.607 21.75 1 B 11 0.3472 0.525 0.777 0.9332 -0.1114 -0.3417 -0.0929 0.8438 -0.5286 -0.036 0.0048 0.0313 -19.231 2.539 16.692 -6.862 0.906 5.956 -6.415 0.847 5.568 2 H 1 0.3461 -0.5257 0.7771 0.9334 0.1095 -0.3417 0.0946 0.8436 0.5286 -0.036 0.0048 0.0313 -19.232 2.54 16.692 -6.862 0.906 5.956 -6.415 0.847 5.568 3 H 1 -0.1993 -0.0011 0.9799 3.0E-4 1.0 0.0011 0.9799 -5.0E-4 0.1993 -0.037 -0.0353 0.0722 -4.962 -4.731 9.693 -1.771 -1.688 3.459 -1.655 -1.578 3.233 4 C 13 0.4359 0.7376 -0.5157 0.3202 0.4083 0.8548 0.8411 -0.5378 -0.0582 -0.0081 -0.0027 0.0108 -4.334 -1.415 5.749 -1.546 -0.505 2.051 -1.446 -0.472 1.918 5 H 1 -0.4351 0.7379 0.5159 0.3197 -0.409 0.8547 0.8417 0.5368 -0.058 -0.0081 -0.0027 0.0108 -4.333 -1.415 5.748 -1.546 -0.505 2.051 -1.445 -0.472 1.917 6 H 1 0.5542 -0.5737 0.6031 0.8073 0.1939 -0.5574 0.2029 0.7958 0.5706 -0.0112 -0.0103 0.0215 -1.499 -1.387 2.886 -0.535 -0.495 1.03 -0.5 -0.463 0.963 7 C 13 0.2181 0.8376 -0.5009 0.9334 -0.0292 0.3577 -0.285 0.5456 0.7881 -0.0059 -0.0027 0.0086 -3.169 -1.445 4.614 -1.131 -0.516 1.646 -1.057 -0.482 1.539 8 H 1 0.9427 -0.3026 0.1407 -0.2782 -0.4799 0.8321 0.1843 0.8235 0.5365 -0.0041 -0.0032 0.0073 -2.165 -1.717 3.881 -0.772 -0.613 1.385 -0.722 -0.573 1.295 9 H 1 0.5591 0.5715 0.6006 0.8042 -0.1977 -0.5605 -0.2016 0.7964 -0.5701 -0.0111 -0.0103 0.0215 -1.495 -1.383 2.878 -0.534 -0.494 1.027 -0.499 -0.461 0.96 10 C 13 -0.2166 0.8379 0.5009 0.9336 0.0278 0.3573 -0.2854 -0.545 0.7883 -0.0059 -0.0027 0.0086 -3.166 -1.446 4.612 -1.13 -0.516 1.646 -1.056 -0.482 1.538 11 H 1 0.9431 0.301 0.1412 -0.2778 0.4803 0.832 -0.1826 0.8239 -0.5366 -0.0041 -0.0032 0.0073 -2.164 -1.718 3.882 -0.772 -0.613 1.385 -0.722 -0.573 1.295 12 H 1 -0.0014 1.0 -0.0024 0.1801 0.0026 0.9836 0.9836 9.0E-4 -0.1801 -0.0103 -0.0099 0.0201 -0.396 -0.381 0.777 -0.141 -0.136 0.277 -0.132 -0.127 0.259 13 N 14 -0.0011 1.0 -0.0015 0.556 0.0018 0.8312 0.8312 0.0 -0.556 -0.0022 -5.0E-4 0.0027 -0.298 -0.067 0.365 -0.106 -0.024 0.13 -0.1 -0.022 0.122 14 C 13 -0.0419 0.9495 -0.311 0.7229 0.2437 0.6466 -0.6897 0.1977 0.6966 -0.0011 -9.0E-4 0.002 -0.591 -0.486 1.078 -0.211 -0.174 0.385 -0.197 -0.162 0.359 15 H 1 0.0412 0.9501 0.3093 0.7233 -0.2419 0.6468 -0.6893 -0.1971 0.6971 -0.0011 -9.0E-4 0.002 -0.592 -0.486 1.078 -0.211 -0.174 0.385 -0.197 -0.162 0.36 16 H 1 -2.0E-4 1.0 -0.0011 0.7836 9.0E-4 0.6212 -0.6212 7.0E-4 0.7836 -0.0029 -0.0022 0.0052 -1.56 -1.193 2.753 -0.557 -0.426 0.982 -0.521 -0.398 0.918 17 H 1 0.2119 0.0441 0.9763 0.0025 0.999 -0.0457 0.9773 -0.0121 -0.2116 -0.0106 -0.0096 0.0202 -1.42 -1.291 2.711 -0.507 -0.46 0.967 -0.474 -0.43 0.904 18 C 13 0.0592 0.451 0.8906 -0.6702 0.6791 -0.2993 0.7398 0.5792 -0.3425 -0.0022 -0.0011 0.0033 -1.171 -0.603 1.774 -0.418 -0.215 0.633 -0.391 -0.201 0.592 19 H 1 -0.2859 0.951 0.1177 -0.1498 -0.1657 0.9747 0.9465 0.261 0.1899 -0.0026 -0.0014 0.0039 -1.383 -0.724 2.106 -0.493 -0.258 0.752 -0.461 -0.241 0.703 20 H 1 0.068 0.3127 0.9474 -0.4272 0.8673 -0.2556 0.9016 0.3874 -0.1925 -0.0088 -0.0075 0.0163 -4.7 -4.016 8.716 -1.677 -1.433 3.11 -1.568 -1.34 2.907 21 H 1 0.2118 -0.042 0.9764 -0.0044 0.999 0.0439 0.9773 0.0136 -0.2114 -0.0106 -0.0096 0.0202 -1.423 -1.294 2.717 -0.508 -0.462 0.969 -0.475 -0.432 0.906 22 C 13 0.2838 0.9513 -0.1206 -0.1505 0.1683 0.9742 0.947 -0.2583 0.1909 -0.0026 -0.0014 0.004 -1.384 -0.723 2.108 -0.494 -0.258 0.752 -0.462 -0.241 0.703 23 H 1 0.0602 -0.4482 0.8919 0.669 0.6812 0.2972 0.7408 -0.5789 -0.3408 -0.0022 -0.0011 0.0033 -1.172 -0.604 1.776 -0.418 -0.215 0.634 -0.391 -0.201 0.592 24 H 1 0.0687 -0.31 0.9483 0.4252 0.869 0.2533 0.9025 -0.3858 -0.1915 -0.0088 -0.0075 0.0164 -4.705 -4.02 8.726 -1.679 -1.435 3.114 -1.569 -1.341 2.911 25 H 1 0.8496 -0.3486 -0.3958 0.4603 0.8564 0.2338 0.2574 -0.3808 0.8881 -0.0029 -0.0022 0.0051 -1.548 -1.162 2.71 -0.552 -0.415 0.967 -0.516 -0.388 0.904 26 H 1 0.8514 0.3454 -0.3948 -0.4568 0.8581 -0.2343 0.2578 0.3798 0.8884 -0.0029 -0.0022 0.0051 -1.549 -1.162 2.711 -0.553 -0.415 0.967 -0.517 -0.388 0.904 27 H 1 5.0E-4 1.0 2.0E-4 0.8153 -3.0E-4 -0.5791 0.5791 -5.0E-4 0.8153 -0.0063 -0.0017 0.008 -3.365 -0.918 4.283 -1.201 -0.327 1.528 -1.123 -0.306 1.429 28 H 1 PT2630.300S 2025-06-24T13:35:09.000 -77.25428 -14.41826 -10.30073 -10.30073 -10.29947 -10.29815 -10.28905 -10.28903 -6.79087 -6.69752 -4.84483 -4.84442 -4.84124 -1.01842 -0.89190 -0.81171 -0.80777 -0.79731 -0.79157 -0.67651 -0.67542 -0.57263 -0.55200 -0.54815 -0.54727 -0.53446 -0.53191 -0.51944 -0.51129 -0.50561 -0.48970 -0.47091 -0.46357 -0.44469 -0.44187 -0.43763 -0.43644 -0.43612 -0.38817 -0.38513 -0.28847 -0.21309 0.08754 0.11080 0.11995 0.12945 0.13882 0.14193 0.14956 0.15091 0.15311 0.16144 0.17133 0.17186 0.17779 0.18027 0.18424 0.18932 0.19147 0.20070 0.20416 0.20611 0.21721 0.22487 0.23359 0.23564 0.25035 0.25568 0.25686 0.25967 0.26924 0.27441 0.28363 0.29123 0.29864 0.31502 0.32885 0.34125 0.34427 0.36803 0.36869 0.38377 0.38763 0.39643 0.40338 0.41346 0.41357 0.42714 0.42749 0.43595 0.43680 0.44052 0.45550 0.46492 0.46812 0.47475 0.49233 0.49264 0.50289 0.50622 0.51644 0.51810 0.52508 0.52984 0.53159 0.53535 0.55141 0.55336 0.56209 0.56363 0.56924 0.58521 0.58668 0.60022 0.60221 0.61052 0.62308 0.63678 0.65976 0.66374 0.67262 0.67355 0.68575 0.69276 0.69804 0.70475 0.70886 0.72538 0.73015 0.73257 0.74106 0.75707 0.75911 0.78291 0.78554 0.80460 0.80615 0.82187 0.83333 0.83972 0.85651 0.86242 0.88075 0.88794 0.90032 0.90364 0.91439 0.92531 0.95216 0.95330 0.97091 0.98383 0.99727 1.00652 1.00680 1.00831 1.02789 1.02962 1.04001 1.04281 1.05334 1.05993 1.06263 1.06837 1.07713 1.07898 1.09075 1.10038 1.10130 1.10439 1.10499 1.11954 1.13016 1.13029 1.14931 1.16997 1.19232 1.19695 1.20820 1.21889 1.23126 1.23813 1.24652 1.25490 1.27119 1.28186 1.29484 1.29609 1.30212 1.30643 1.31515 1.31619 1.33961 1.34174 1.35342 1.36923 1.38395 1.38464 1.38667 1.41329 1.41698 1.43541 1.45227 1.45645 1.46802 1.47038 1.48424 1.48554 1.49339 1.49768 1.49827 1.51663 1.52276 1.52584 1.53163 1.53181 1.53358 1.54611 1.55828 1.55889 1.56361 1.56386 1.58784 1.59417 1.60430 1.61806 1.62170 1.64223 1.65078 1.65596 1.66184 1.69919 1.69946 1.70920 1.71129 1.73406 1.74678 1.75231 1.75762 1.77043 1.79852 1.79875 1.81950 1.82601 1.84484 1.86194 1.87231 1.90250 1.91516 1.93453 1.97135 1.98163 2.00950 2.01897 2.03407 2.05170 2.07534 2.10665 2.11542 2.12143 2.15279 2.15425 2.15711 2.18175 2.20517 2.22623 2.23699 2.25129 2.27811 2.28476 2.28982 2.31616 2.32594 2.36540 2.39669 2.40634 2.42907 2.45318 2.46035 2.53311 2.53843 2.55608 2.58100 2.58427 2.60308 2.60391 2.62980 2.63537 2.64796 2.65947 2.68289 2.68598 2.70668 2.71495 2.72165 2.74408 2.76234 2.76616 2.77275 2.77325 2.78279 2.83335 2.86458 2.86719 2.86991 2.87776 2.87865 2.89456 2.90565 2.91333 2.92492 2.92501 2.94441 2.95795 2.96542 2.96711 2.97245 2.99335 3.00839 3.01193 3.01834 3.01855 3.02694 3.05240 3.05570 3.05901 3.06347 3.08988 3.09244 3.09940 3.11543 3.11551 3.13703 3.14555 3.16557 3.16948 3.18582 3.19025 3.20620 3.21795 3.21880 3.23422 3.24584 3.24989 3.27651 3.28422 3.28764 3.30103 3.30522 3.33098 3.34068 3.34545 3.36987 3.38532 3.38575 3.40446 3.42144 3.43575 3.44956 3.45991 3.46153 3.46749 3.50864 3.51005 3.51378 3.52378 3.53983 3.54426 3.54549 3.55539 3.55708 3.56770 3.57748 3.58005 3.58680 3.59072 3.59585 3.60359 3.60851 3.61013 3.62385 3.63550 3.65418 3.66853 3.68024 3.68259 3.68903 3.70487 3.71606 3.72784 3.73562 3.74829 3.75717 3.75805 3.77844 3.78507 3.78813 3.80922 3.82042 3.82159 3.87507 3.88982 3.89624 3.90513 3.92454 3.92462 3.92708 3.94482 3.96110 3.96409 3.97315 3.98093 3.99603 4.00085 4.00384 4.01286 4.03708 4.04302 4.07271 4.07497 4.08867 4.09949 4.10324 4.12257 4.12303 4.12557 4.13168 4.13366 4.15238 4.16201 4.16357 4.17218 4.18541 4.18940 4.19377 4.20956 4.21541 4.24112 4.25330 4.25725 4.25995 4.26505 4.27147 4.27645 4.29259 4.30285 4.30314 4.31061 4.32036 4.32871 4.33678 4.34476 4.34852 4.34980 4.36311 4.38074 4.39884 4.42248 4.43105 4.44279 4.46523 4.47648 4.47710 4.48508 4.51678 4.54956 4.61212 4.62836 4.64201 4.64327 4.65650 4.66171 4.66676 4.69023 4.69441 4.71467 4.73445 4.74247 4.75314 4.76381 4.76891 4.79257 4.80604 4.92185 4.93078 4.97093 5.00971 5.05474 5.07442 5.07733 5.08222 5.08293 5.08803 5.10611 5.11772 5.14002 5.15110 5.15157 5.15718 5.16698 5.16810 5.18174 5.18638 5.18918 5.19674 5.22784 5.23198 5.23678 5.24074 5.25038 5.25455 5.26202 5.26691 5.28710 5.30222 5.31476 5.32671 5.34992 5.36362 5.37975 5.38610 5.38977 5.39306 5.41462 5.41781 5.45616 5.45910 5.48382 5.48862 5.49830 5.54386 5.55768 5.62372 5.63052 5.66876 5.67484 5.68861 5.69738 5.70726 5.71482 5.71658 5.75083 5.75933 5.77762 5.80409 5.81310 5.81317 5.83435 5.85208 5.95540 6.02727 6.08335 6.09822 6.12519 6.22189 6.31238 6.46365 6.50188 7.94327 7.96639 8.11513 15.32875 15.86146 23.56484 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0.0043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 AIMARA 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-661.6297584 S2=0.753486 S2-1=0. S2A=0.750008 RMSD=3.424e-09 Dipole=1.0320472,1.4588683,0.2586584 Quadrupole=1.4923131,-4.1480348,2.6557217,3.0950465,0.2974609,-0.6258258 PG=C01 [X(C6H20B1N1P1)] 0 0.9292479237 -1.8464813206 -0.1391898701 0 0.8210775533 -2.2291965049 -1.2815523959 0 0.6605257961 -2.4936436504 0.846773185 0 3.626690151 -0.2371305472 0.2634445456 0 3.9144141626 -0.8848736427 1.1038800603 0 4.0465081774 -0.6655371818 -0.6579203895 0 1.5040083678 0.9804977006 -1.218250452 0 0.4294754996 1.1978467454 -1.2889261825 0 1.8277466722 0.5278546998 -2.1663962703 0 1.2873016376 0.6212226896 1.6687531991 0 0.2105206484 0.8356598858 1.6310164686 0 1.4750957219 -0.0552457044 2.5148007604 0 -3.0197098564 0.113653679 -0.1877589314 0 -2.5351510975 1.4535177039 0.0122867094 0 -2.8328830818 2.0992409961 -0.828668632 0 -2.9614364543 1.8828194166 0.9324952486 0 -1.4233757864 1.5126676403 0.1006464787 0 -2.7393690705 -0.7480974229 0.9377867506 0 -3.1537039597 -0.3128063712 1.8607147109 0 -3.2111095444 -1.7311965897 0.7879107633 0 -1.6499930893 -0.925642134 1.0873783382 0 -2.5652191542 -0.4566248996 -1.4352797095 0 -3.0358559652 -1.4385794404 -1.5957332737 0 -2.850475172 0.195092483 -2.2760176479 0 -1.4626200107 -0.6117269276 -1.4650613742 0 1.8476015214 1.5556241039 1.8178312838 0 2.0618925471 1.9131563778 -1.0503702509 0 4.0365610363 0.7728710324 0.4199066473 0 1.7886548257 -0.2200878166 0.1277032303