Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 63 64 317 (5D, 7F) def2SVP 87 87 C1[X(C10H13BN7)] C1[X(C10H13BN7)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 228.96489999999994 0 2 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5;27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3);/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;1.3;/rA:31nC3C3BHNCHHHCHHC3HHC3C3C3HHNNHHN2N2H0C2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;;s2;s1;s28;s29;/rC:1.5088,-1.4786,-.356;1.559,-.5801,.8068;-.4318,-.6337,.0027;1.313,2.3311,.9507;.3781,2.8306,-.8898;-.8068,3.4646,-.3711;-1.2739,2.86,.4344;-.5586,4.4524,.0434;-1.5478,3.6033,-1.1724;1.5234,2.8506,-.0011;2.3765,2.3504,-.4787;1.8084,3.8921,.2123;.1822,1.7293,-1.6942;1.0996,1.2766,-2.0866;-.6091,1.8512,-2.4439;-1.9854,-.7626,.1655;-4.1249,-1.3528,-.1504;-4.0796,-.5332,.9336;-4.9619,-1.8535,-.6259;-4.8692,-.1801,1.5888;-2.8259,-1.4734,-.6002;-2.7543,-.1862,1.1015;-2.4882,-2.0367,-1.3746;-2.3522,.3864,1.837;.3798,-.0887,1.0954;.2973,-1.5816,-.84;-.3443,.5657,-.9195;2.7583,-.2369,1.5268;2.6526,-2.1622,-.9054;3.7239,.0636,2.092;3.5783,-2.7014,-1.3454; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=5_TS_TMa.log chk=5_TS_TMa.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 14 14 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 29 2 26 29 25 28 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 1.4704 1.3087 1.4413 1.3098 1.4403 1.5674 1.4662 1.4629 1.5155 1.1045 1.4406 1.4498 1.3777 1.1102 1.0996 1.1001 1.0982 1.1007 1.0956 1.0969 1.4938 1.3409 1.3415 1.3597 1.0851 1.3799 1.0851 1.3802 1.0154 1.0151 1.1585 1.1581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 26 29 29 25 28 28 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 111.8504 124.3416 123.8074 111.8857 124.7061 123.38 120.1189 120.0367 100.6877 113.2245 97.3161 97.6683 115.025 116.431 118.7652 111.5685 110.2081 110.3187 108.1011 108.285 108.2604 111.7889 107.9741 109.1024 109.9251 109.6603 108.3099 114.8576 114.3801 111.7138 113.9019 99.1483 100.7608 127.2684 127.2474 105.4841 130.7812 106.3338 122.8844 130.7934 106.2933 122.9126 110.9485 121.4051 127.6056 110.94 121.392 127.6127 101.2262 101.3821 162.2564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 2 1 2 1 28 29 28 29 30 31 30 31 4 30 4 30 -1 -1 -2 -2 178.8038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5401 180.7458 180.4128 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 26 26 29 29 2 29 1 28 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 0.1045 -178.0161 179.8507 1.7302 3.7916 -175.9563 -3.9277 174.222 -165.2676 14.6341 -15.7217 164.18 89.7036 -90.3947 158.0241 6.5445 -95.0795 -157.9973 -6.4918 94.9047 166.055 43.4342 -71.3023 -72.0032 48.0964 167.5909 73.598 -166.3024 -46.8079 60.2873 -179.8189 -60.8487 -84.465 35.4288 154.399 179.12 44.6751 -68.9732 -36.6109 -171.0557 75.296 -76.3412 45.1542 161.7917 179.7455 1.9013 -0.1733 -178.0175 -179.7327 -2.2424 0.1861 177.6765 0.0617 179.7361 -179.6548 0.0195 0.0967 177.7741 -179.6477 -1.9704 -0.13 -177.4255 179.5763 2.2809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 335 A 317 A 541 335 1211.9614156735 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 48 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00260 0.00028 0.00196 0.00213 0.00462 0.00585 0.00873 0.00970 0.01012 0.01143 0.01318 0.01615 0.01771 0.02153 0.02477 0.02903 0.03637 0.04013 0.04346 0.04527 0.04599 0.05219 0.05351 0.05625 0.05989 0.06060 0.06170 0.06279 0.06607 0.07272 0.07684 0.08050 0.08600 0.09405 0.09800 0.10417 0.10551 0.10782 0.11176 0.12447 0.12776 0.12890 0.13514 0.14410 0.15327 0.15519 0.16264 0.17027 0.17229 0.17500 0.18236 0.19956 0.20515 0.21464 0.23492 0.24141 0.25238 0.27456 0.30196 0.31871 0.32723 0.33433 0.34160 0.34449 0.34624 0.35098 0.35134 0.35802 0.36075 0.36835 0.38182 0.38482 0.38593 0.38863 0.40156 0.42901 0.45672 0.45940 0.47472 0.47754 0.49017 0.50075 0.53241 0.59850 0.62867 1.28524 1.28909 7.411679872e-09 -2.42554498e-08 Linear search 1 2 0.00041685 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.82590 2.42673 2.73474 2.42780 2.73460 3.00062 2.86017 2.85645 2.39960 2.09295 2.73429 2.72440 2.58327 2.08844 2.07884 2.07834 2.07624 2.07875 2.06294 2.06346 3.95947 2.53039 2.53102 2.56710 2.05045 2.61018 2.05042 2.61126 1.91844 1.91709 2.18672 2.18648 1.95490 2.16079 2.16750 1.95603 2.16535 2.16173 1.99069 1.97164 1.88293 1.89854 1.84382 1.86778 2.02769 2.07303 2.07943 1.95456 1.91579 1.91324 1.89666 1.89530 1.88692 1.96126 1.88253 1.88378 1.91948 1.92189 1.89309 2.04445 2.04119 1.79955 2.07328 1.66210 1.71988 2.21215 2.23120 1.83970 2.28408 1.85418 2.14491 2.28442 1.85392 2.14483 1.93875 2.11736 2.22628 1.93821 2.12284 2.22132 1.80066 1.80281 2.78049 3.12901 3.12964 3.14505 3.14577 0.00236 -3.12614 -3.13554 0.01915 0.08570 -3.05960 -0.08887 3.03967 -2.64710 0.51449 -0.46726 2.69433 1.59364 -1.52796 2.35806 0.13984 -1.86021 -2.36767 -0.13860 1.84579 2.73232 0.59678 -1.42438 -1.28016 0.82810 2.89821 1.38594 -2.78898 -0.71888 1.21731 -2.96853 -0.88327 -1.44696 0.65038 2.73564 3.12752 0.50608 -1.35840 -0.50377 -3.12521 1.29350 -0.11123 1.97351 -2.21205 -3.12326 0.05796 0.00195 -3.10002 3.12336 -0.05843 -0.00161 3.09978 0.00042 3.13680 -3.13586 0.00052 -0.00157 3.09732 -3.13838 -0.03949 0.00068 -3.09790 3.13758 0.03900 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00005 -0.00001 -0.00003 -0.00023 -0.00023 -0.00000 -0.00000 -0.00016 -0.00017 0.00026 0.00002 0.00017 -0.00027 -0.00003 -0.00013 -0.00014 -0.00019 -0.00017 0.00041 0.00043 0.00044 0.00063 0.00066 0.00066 0.00050 0.00050 0.00051 0.00027 0.00026 0.00027 -0.00026 -0.00012 -0.00010 -0.00002 0.00011 0.00014 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00006 0.00000 0.00007 -0.00006 0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00008 -0.00008 0.00031 -0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00161 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00010 0.00008 -0.00008 0.00006 -0.00006 -0.00013 0.00003 0.00006 0.00001 -0.00000 0.00000 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2.07624 2.07874 2.06295 2.06346 3.95786 2.53040 2.53102 2.56710 2.05045 2.61018 2.05042 2.61127 1.91844 1.91709 2.18672 2.18648 1.95489 2.16080 2.16749 1.95603 2.16537 2.16172 1.99080 1.97172 1.88285 1.89860 1.84377 1.86765 2.02772 2.07309 2.07944 1.95456 1.91580 1.91323 1.89667 1.89529 1.88692 1.96126 1.88253 1.88379 1.91949 1.92188 1.89309 2.04442 2.04118 1.79972 2.07325 1.66216 1.71978 2.21215 2.23120 1.83970 2.28408 1.85418 2.14491 2.28442 1.85393 2.14483 1.93875 2.11736 2.22628 1.93821 2.12284 2.22133 1.80063 1.80278 2.78050 3.12900 3.12965 3.14503 3.14579 0.00236 -3.12612 -3.13558 0.01913 0.08572 -3.05955 -0.08887 3.03964 -2.64733 0.51425 -0.46726 2.69432 1.59347 -1.52812 2.35832 0.13986 -1.86004 -2.36794 -0.13863 1.84565 2.73218 0.59659 -1.42454 -1.27975 0.82853 2.89864 1.38657 -2.78833 -0.71822 1.21782 -2.96803 -0.88276 -1.44670 0.65064 2.73591 3.12726 0.50596 -1.35849 -0.50379 -3.12510 1.29364 -0.11122 1.97355 -2.21204 -3.12327 0.05797 0.00195 -3.10000 3.12337 -0.05848 -0.00160 3.09973 0.00042 3.13681 -3.13587 0.00052 -0.00157 3.09730 -3.13838 -0.03952 0.00068 -3.09784 3.13758 0.03907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000004 0.001648 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.421894e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 29 2 26 29 25 28 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 1.4954 1.2842 1.4472 1.2847 1.4471 1.5879 1.5135 1.5116 1.2698 1.1075 1.4469 1.4417 1.367 1.1052 1.1001 1.0998 1.0987 1.1 1.0917 1.0919 2.0953 1.339 1.3394 1.3585 1.085 1.3813 1.085 1.3818 1.0152 1.0145 1.1572 1.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 26 29 29 25 28 28 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 112.0072 123.804 124.1884 112.0721 124.0654 123.8579 114.0584 112.9667 107.8841 108.7783 105.6433 107.0159 116.178 118.7757 119.1423 111.9882 109.7668 109.6208 108.6705 108.5929 108.1123 112.3722 107.8611 107.9328 109.9783 110.1162 108.4659 117.1382 116.9517 103.1069 118.7901 95.2313 98.542 126.7467 127.8385 105.4073 130.8681 106.2367 122.8945 130.8877 106.2221 122.8895 111.0825 121.316 127.5563 111.0514 121.63 127.2723 103.1702 103.2933 159.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 2 1 2 28 29 28 30 31 30 4 30 4 -1 -1 -2 179.2791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3153 180.1981 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 26 26 29 29 2 29 1 28 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 0.1355 -179.1144 -179.653 1.0972 4.9103 -175.3022 -5.0917 174.16 -151.6677 29.4781 -26.7722 154.3736 91.3087 -87.5455 135.1068 8.012 -106.5821 -135.6573 -7.9413 105.7557 156.5504 34.1928 -81.6109 -73.348 47.4465 166.0549 79.4085 -159.797 -41.1886 69.7469 -170.0845 -50.6077 -82.9049 37.2637 156.7405 179.1938 28.9963 -77.8304 -28.8638 -179.0614 74.1119 -6.3731 113.0737 -126.7413 -178.9495 3.3207 0.112 -177.6179 178.9553 -3.3479 -0.0924 177.6043 0.0242 179.7256 -179.6716 0.0298 -0.09 177.4635 -179.8161 -2.2626 0.039 -177.4965 179.7702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236731228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 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4.400789 1.340938 1.379902 2.192755 2.169696 3.261796 0.000000 4.687099 4.341309 2.608027 4.785640 4.783108 4.391991 3.451925 5.239917 4.581134 5.360661 5.937725 6.184001 4.484262 5.211176 4.617683 1.341477 2.192434 1.380226 3.261534 2.170257 2.134983 0.000000 4.162312 4.822899 2.845004 6.239677 5.669284 5.839384 5.359516 6.916779 5.721480 6.470316 6.611706 7.492017 4.627764 4.935271 4.448618 2.061075 2.155240 3.181280 2.591032 4.230555 1.015363 3.102644 0.000000 4.816133 4.158531 2.844893 4.242814 4.567763 4.091420 3.041222 4.792335 4.478005 4.946897 5.619692 5.678130 4.549364 5.301171 4.848782 2.061212 3.180685 2.155371 4.230074 2.591782 3.102167 1.015093 4.025438 0.000000 2.305064 1.309757 1.466189 2.597535 3.530290 4.023007 3.444765 4.754812 4.742272 3.339060 3.523321 4.320602 3.335566 3.536561 4.155448 2.629266 4.841675 4.484382 5.883137 5.272845 3.881917 3.135599 4.256866 2.870450 0.000000 1.308676 2.303716 1.462910 4.421230 4.413128 5.186801 4.880605 6.158018 5.513425 4.674495 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AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:.7709,-1.5644,-.4936;.9511,-.9348,.8508;-.7355,.0069,-.1961;2.55,.5044,-.6608;1.9342,2.5384,-.5985;1.9683,2.864,.811;1.4982,2.0774,1.4288;3.0107,2.9926,1.138;1.4363,3.8108,.9843;2.8404,1.5056,-1.0348;2.8601,1.4626,-2.1325;3.8582,1.719,-.6761;.7752,2.7444,-1.2935;.7833,2.5024,-2.358;.1227,3.546,-.9414;-2.3117,.0035,-.0039;-4.504,-.2813,-.3834;-4.371,.3157,.8296;-5.3893,-.5914,-.9288;-5.1169,.6294,1.5524;-3.2231,-.4605,-.8682;-3.0139,.4766,1.0339;-2.947,-.9104,-1.7353;-2.5573,.8583,1.8555;.0442,-.0595,1.0995;-.2507,-1.093,-1.1126;-.4107,1.1099,-.735;2.0296,-1.2589,1.7596;1.6445,-2.5873,-1.0273;2.9018,-1.5131,2.4763;2.3532,-3.4012,-1.4444; 0.4875078 0.2887394 0.2352083 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= 333 333 333 333 333 MxSgAt= 31 MxSgA2= 31. 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= 333 333 333 333 333 MxSgAt= 31 MxSgA2= 31. 1 0.7654 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 3.35D-14 1.04D-09 XBig12= 2.58D-01 1.46D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.35D-14 1.04D-09 XBig12= 7.69D-02 6.51D-02. 90 vectors produced by pass 2 Test12= 3.35D-14 1.04D-09 XBig12= 5.52D-03 1.42D-02. 90 vectors produced by pass 3 Test12= 3.35D-14 1.04D-09 XBig12= 2.31D-04 2.61D-03. 90 vectors produced by pass 4 Test12= 3.35D-14 1.04D-09 XBig12= 5.00D-06 3.09D-04. 90 vectors produced by pass 5 Test12= 3.35D-14 1.04D-09 XBig12= 6.88D-08 3.11D-05. 90 vectors produced by pass 6 Test12= 3.35D-14 1.04D-09 XBig12= 7.85D-10 2.67D-06. 76 vectors produced by pass 7 Test12= 3.35D-14 1.04D-09 XBig12= 8.06D-12 3.47D-07. 25 vectors produced by pass 8 Test12= 3.35D-14 1.04D-09 XBig12= 6.59D-14 2.41D-08. 2 vectors produced by pass 9 Test12= 3.35D-14 1.04D-09 XBig12= 6.52D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-16 Solved reduced A of dimension 733 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 243.444 -10.602 187.461 8.316 17.978 166.229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C N N 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 14 14 0.01182 0.00962 0.03672 0.00400 0.05901 -0.00230 0.00385 0.00051 0.00100 -0.00542 0.00052 0.00138 0.06741 -0.00056 0.00068 -0.01766 -0.00083 -0.00039 -0.00009 -0.00012 0.00863 0.00799 -0.00049 -0.00046 0.00993 0.00384 -0.01738 -0.01687 -0.01702 0.01383 0.01318 13.29031 10.81857 52.66563 17.86317 19.06609 -2.58986 17.18977 2.28913 4.47835 -6.08802 2.32166 6.15630 75.77995 -2.48788 3.05209 -19.85099 -0.93122 -0.43841 -0.41928 -0.55099 2.78694 2.58111 -2.17607 -2.06833 3.20720 1.24097 -77.68706 -18.96793 -19.13614 4.46982 4.25748 4.74231 3.86034 18.79241 6.37402 6.80325 -0.92413 6.13374 0.81682 1.59799 -2.17236 0.82842 2.19672 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0.7442 0.9442 -0.1448 0.2958 0.3014 0.742 -0.5988 -0.1995 -0.1976 0.3971 -7.692 -7.623 15.315 -2.745 -2.72 5.465 -2.566 -2.543 5.109 5 N 14 0.216 -0.3166 0.9236 0.6132 0.7801 0.1239 0.7598 -0.5396 -0.3627 -0.007 -0.0043 0.0114 -0.943 -0.584 1.527 -0.337 -0.208 0.545 -0.315 -0.195 0.509 6 C 13 0.7094 0.2512 0.6585 0.1294 0.872 -0.472 0.6928 -0.42 -0.5861 -0.0036 -0.0015 0.0051 -1.935 -0.789 2.724 -0.691 -0.281 0.972 -0.646 -0.263 0.909 7 H 1 0.8425 0.1699 0.5111 -0.3413 -0.5657 0.7507 -0.4167 0.8069 0.4186 -0.0036 -0.0026 0.0061 -1.895 -1.37 3.265 -0.676 -0.489 1.165 -0.632 -0.457 1.089 8 H 1 0.0487 0.1131 0.9924 0.5879 0.8 -0.12 0.8075 -0.5893 0.0275 -0.0036 -0.0026 0.0062 -1.93 -1.403 3.333 -0.689 -0.5 1.189 -0.644 -0.468 1.112 9 H 1 0.7181 -0.3414 -0.6064 0.2701 0.9398 -0.2092 0.6414 -0.0136 0.7671 -0.0061 -9.0E-4 0.007 -0.814 -0.122 0.936 -0.29 -0.044 0.334 -0.272 -0.041 0.312 10 C 13 -0.2919 0.2491 0.9234 -0.0142 0.9643 -0.2646 0.9563 0.0904 0.2779 -0.0043 -3.0E-4 0.0046 -2.318 -0.148 2.466 -0.827 -0.053 0.88 -0.773 -0.049 0.823 11 H 1 0.7144 -0.1305 -0.6875 -0.3339 0.7998 -0.4988 0.6149 0.5859 0.5278 -0.0033 -0.0023 0.0056 -1.785 -1.219 3.004 -0.637 -0.435 1.072 -0.595 -0.407 1.002 12 H 1 0.3877 0.4697 0.7931 0.8438 -0.5272 -0.1003 0.371 0.7081 -0.6008 -0.1556 -0.1531 0.3087 -20.885 -20.541 41.426 -7.452 -7.329 14.782 -6.967 -6.852 13.818 13 C 13 0.5301 0.4747 0.7026 0.1741 0.7501 -0.638 0.8299 -0.4605 -0.315 -0.02 -0.001 0.021 -10.696 -0.518 11.214 -3.817 -0.185 4.001 -3.568 -0.173 3.741 14 H 1 -0.3918 0.7348 0.5538 0.5592 0.6681 -0.4908 0.7306 -0.1174 0.6726 -0.0192 -0.0034 0.0227 -10.265 -1.838 12.103 -3.663 -0.656 4.319 -3.424 -0.613 4.037 15 H 1 0.8497 -0.4439 0.2845 0.0337 0.5843 0.8109 0.5261 0.6794 -0.5114 -0.0149 -0.0022 0.0172 -2.006 -0.299 2.305 -0.716 -0.107 0.822 -0.669 -0.1 0.769 16 C 13 -0.141 0.6053 0.7834 0.9832 -0.0068 0.1822 0.1156 0.796 -0.5942 -0.0034 -9.0E-4 0.0043 -0.454 -0.123 0.577 -0.162 -0.044 0.206 -0.151 -0.041 0.192 17 C 13 0.1622 0.5887 0.7919 0.9866 -0.085 -0.1389 -0.0144 0.8039 -0.5946 -0.0045 -0.0018 0.0064 -0.607 -0.246 0.853 -0.217 -0.088 0.304 -0.202 -0.082 0.285 18 C 13 -0.4426 0.7348 0.5139 0.0335 -0.5592 0.8283 0.8961 0.3839 0.2229 -9.0E-4 -8.0E-4 0.0017 -0.497 -0.416 0.913 -0.177 -0.148 0.326 -0.166 -0.139 0.305 19 H 1 0.4896 0.2608 0.8321 -0.0186 0.9571 -0.289 0.8718 -0.1261 -0.4734 -0.001 -7.0E-4 0.0018 -0.553 -0.4 0.953 -0.197 -0.143 0.34 -0.184 -0.133 0.318 20 H 1 -0.2022 0.5429 0.8151 0.9744 0.1954 0.1115 -0.0988 0.8168 -0.5685 -0.0341 -0.0293 0.0634 -1.315 -1.13 2.445 -0.469 -0.403 0.873 -0.439 -0.377 0.816 21 N 14 0.1851 0.6553 0.7324 0.9754 -0.0317 -0.2181 -0.1196 0.7547 -0.645 -0.032 -0.0268 0.0588 -1.235 -1.033 2.268 -0.441 -0.369 0.809 -0.412 -0.345 0.757 22 N 14 -0.1016 0.766 -0.6348 0.9886 0.0064 -0.1506 0.1113 0.6429 0.7579 -0.0023 -2.0E-4 0.0026 -1.249 -0.118 1.367 -0.446 -0.042 0.488 -0.417 -0.039 0.456 23 H 1 -0.2859 0.7322 -0.6181 0.9498 0.302 -0.0815 -0.127 0.6104 0.7818 -0.0022 2.0E-4 0.002 -1.162 0.087 1.075 -0.415 0.031 0.384 -0.388 0.029 0.359 24 H 1 0.8514 0.1812 0.4922 -0.4883 0.6165 0.6177 0.1915 0.7662 -0.6134 -0.1272 -0.1133 0.2405 -4.907 -4.369 9.276 -1.751 -1.559 3.31 -1.637 -1.457 3.094 25 N 14 0.8308 -0.4395 -0.3414 0.5113 0.3605 0.7801 0.2198 0.8227 -0.5243 -0.1053 -0.0939 0.1992 -4.061 -3.623 7.684 -1.449 -1.293 2.742 -1.354 -1.209 2.563 26 N 14 -0.1789 0.5874 0.7893 0.9547 -0.0901 0.2834 0.2376 0.8043 -0.5447 -0.0335 -0.0303 0.0638 -17.875 -16.168 34.043 -6.378 -5.769 12.147 -5.962 -5.393 11.355 27 H 1 0.1413 0.7793 -0.6105 -0.579 0.5653 0.5876 0.803 0.2704 0.5311 -0.0265 -0.0014 0.0279 -3.553 -0.187 3.74 -1.268 -0.067 1.335 -1.185 -0.063 1.248 28 C 13 0.166 0.7711 -0.6147 0.6356 0.3929 0.6645 0.754 -0.501 -0.4249 -0.0261 -0.0015 0.0276 -3.507 -0.202 3.71 -1.252 -0.072 1.324 -1.17 -0.067 1.237 29 C 13 0.8361 0.2682 0.4786 -0.5377 0.5741 0.6176 0.1091 0.7737 -0.6241 -0.0636 -0.0506 0.1142 -2.453 -1.952 4.406 -0.875 -0.697 1.572 -0.818 -0.651 1.47 30 N 14 -5.91124826e+00 1.54100183e+00 -2.49960152e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 5 1 7 6 1 1 1 6 1 1 6 1 1 6 6 6 1 1 7 7 1 1 7 7 1 6 6 7 7 0.000002120 0.000003888 0.000000043 -0.000001298 -0.000004678 -0.000008494 -0.000256230 -0.003584902 0.002746763 0.000001345 0.000000004 0.000000565 0.000004613 0.000006188 0.000006265 0.000004543 -0.000000248 -0.000001126 0.000000748 0.000000004 0.000003122 0.000000341 0.000001262 0.000001423 -0.000000053 -0.000000649 0.000002829 -0.000003834 -0.000002196 -0.000004986 0.000000984 -0.000000527 -0.000000726 0.000001286 -0.000000598 0.000001444 -0.012771933 -0.028231920 0.018782002 0.000000377 0.000002028 0.000000078 0.000000126 0.000002700 0.000001024 -0.000001910 0.000004834 0.000003302 0.000000718 -0.000000073 0.000003535 -0.000001160 0.000002822 0.000003085 -0.000001598 0.000002494 0.000001346 0.000000532 0.000000732 0.000002061 -0.000000813 0.000000153 -0.000002265 -0.000001227 -0.000002258 -0.000000228 0.000000558 0.000000912 0.000000600 0.000000379 0.000000817 0.000000507 0.000003026 0.000001424 0.000000821 -0.000005694 0.000001100 -0.000000083 0.013025392 0.031803288 -0.021536752 0.000002205 -0.000000859 0.000000564 -0.000002368 -0.000003362 0.000000630 0.000000214 -0.000002456 -0.000002889 -0.000001391 0.000000076 -0.000004463 0.031803288 0.005659069 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7679 0.7671 0.7642 0.7605 0.7576 0.7577 0.7568 0.7572 0.7585 0.7585 0.7612 0.7589 0.7568 0.7560 0.7553 0.7557 0.7560 0.7562 0.7555 0.7561 0.7575 0.7607 0.7642 0.7603 0.7575 0.7578 0.7567 0.7567 0.7569 0.7570 0.7577 0.7586 0.7574 0.7571 0.7572 0.7570 0.7572 0.7573 0.7570 0.7573 0.7574 0.7574 0.7574 0.7574 0.7575 0.7574 open 1 1 1 -796.062771993071 -796.062773771514 -0.000001778443 -796.062773885696 -0.000000114181 -796.062773891445 -0.000000005749 -796.062773893929 -0.000000002484 -796.062773894399 -0.000000000470 -796.062773894620 -0.000000000221 -796.062773894754 -0.000000000134 -796.062773894805 -0.000000000051 -796.062773894822 -0.000000000017 -796.062773894820 0.000000000002 -796.062773895 11 0.7574 7.879855159254e+02 -4.253533186345e+03 1.466807122189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. 0.7574 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C N N 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 14 14 0.00399 0.00204 0.02333 0.00538 0.07747 -0.00788 0.00553 0.00099 0.00155 -0.00262 0.00112 0.00090 0.15225 -0.00589 -0.00586 -0.00818 -0.00038 -0.00025 -0.00003 -0.00004 0.00332 0.00318 -0.00019 -0.00018 0.00470 0.00067 -0.01291 -0.00441 -0.00489 0.00415 0.00425 4.48877 2.29759 33.46842 24.07028 25.03177 -8.85382 24.70235 4.43826 6.93990 -2.94462 4.98572 4.03611 171.16248 -26.30759 -26.18958 -9.19457 -0.43115 -0.27611 -0.14393 -0.18436 1.07348 1.02812 -0.84097 -0.82375 1.51731 0.21670 -57.68607 -4.96073 -5.49545 1.34139 1.37198 1.60170 0.81984 11.94236 8.58887 8.93196 -3.15926 8.81441 1.58368 2.47633 -1.05071 1.77903 1.44018 61.07503 -9.38720 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2.77662 2.77988 2.78638 2.80711 2.84174 2.86363 2.89676 2.89978 2.90135 2.91141 2.94430 2.95388 2.97072 2.98356 3.00264 3.02550 3.05457 3.08487 3.09899 3.13099 3.13971 3.14306 3.15459 3.15621 3.16547 3.28673 3.30077 3.34578 3.37337 3.39270 3.52601 3.56127 3.58871 3.66749 3.70473 2-A. -4.50154677e+00 2.18099865e+00 -7.41436190e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4418 5.5435 -0.1885 12.7154 -80.3044 -118.3235 -109.5907 16.3895 -6.3117 2.6750 22.4351 -15.5840 -6.8511 16.3895 -6.3117 2.6750 -206.0886 66.1301 -17.6824 -49.5504 49.1041 -17.7165 -62.3391 31.6552 28.0833 -15.7884 -3127.0338 -2210.1442 -971.7829 202.8810 -85.8746 158.5135 -36.1970 -87.1452 30.7456 -1096.3858 -777.3882 -545.8890 86.4032 57.2990 74.8734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -796.0627739 0.757409 0. 0.750033 6.926E-9 4.552E-6 3.346368,3.4860346,-6.8324026,17.1689378,-7.9918469,0.0336196 C01 [X(C10H13B1N7)] -4.9478038 -0.1130353 -0.7298195 -0.000001019 -0.000004157 0.000002946 0.000000519 0.000005012 -0.000002350 -0.000002836 0.000000154 0.000019000 -0.000000113 -0.000004499 -0.000002951 0.000011618 0.000009068 -0.000008591 0.000001010 -0.000002945 0.000000545 0.000002255 0.000001352 0.000002331 -0.000001239 0.000004204 -0.000004030 -0.000002174 -0.000003861 0.000000439 -0.000004166 -0.000006052 0.000010378 -0.000001066 -0.000006171 -0.000000030 0.000000532 -0.000000660 -0.000002726 0.000000876 0.000011434 -0.000000045 -0.000000342 0.000001141 -0.000001867 -0.000001151 -0.000006110 0.000002432 0.000000717 0.000001314 0.000000006 -0.000000620 0.000000923 0.000000859 0.000000081 0.000001122 0.000000767 -0.000000634 0.000000326 0.000001926 -0.000000264 0.000001513 0.000001079 -0.000000766 0.000001224 0.000000244 -0.000000240 -0.000000662 0.000003361 -0.000001578 0.000000966 -0.000000207 0.000000513 0.000000658 0.000000733 0.000001089 -0.000004428 0.000000392 -0.000000520 0.000004372 0.000000733 -0.000000545 -0.000008980 -0.000023232 0.000001250 0.000003294 -0.000001520 -0.000000568 0.000001041 -0.000000057 -0.000000441 0.000000325 -0.000000831 -0.000000176 -0.000000917 0.000000267 228.96489999999994 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:1.3015,-1.0397,.0585;1.0187,-.1157,1.1997;-.7526,-.275,-.0904;2.044,1.5086,-.5954;.6237,3.0177,-1.0709;.3298,3.6271,.2081;.159,2.872,.9968;1.1666,4.2724,.5138;-.5704,4.2529,.1209;1.9307,2.4246,-1.2075;2.112,2.1535,-2.2567;2.7053,3.1398,-.8936;-.4102,2.5302,-1.8206;-.1595,2.0883,-2.7869;-1.3807,3.016,-1.7004;-2.1897,-.933,.0618;-3.9843,-2.2347,-.2796;-4.2783,-1.3889,.742;-4.5745,-3.0165,-.7463;-5.1755,-1.2867,1.3436;-2.696,-1.9306,-.6741;-3.1568,-.6034,.9278;-2.1433,-2.391,-1.3904;-3.0178,.1119,1.6336;-.1974,.2985,1.1955;.2685,-1.2189,-.683;-.8563,.7082,-.8872;2.0021,.2806,2.1846;2.5879,-1.66,-.1755;2.7964,.6041,2.9614;3.6227,-2.1459,-.3542; Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C10H13BN7)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:1.3015,-1.0397,.0585;1.0187,-.1157,1.1997;-.7526,-.275,-.0904;2.044,1.5086,-.5954;.6237,3.0177,-1.0709;.3298,3.6271,.2081;.159,2.872,.9968;1.1666,4.2724,.5138;-.5704,4.2529,.1209;1.9306,2.4246,-1.2075;2.112,2.1535,-2.2567;2.7053,3.1398,-.8936;-.4102,2.5302,-1.8206;-.1595,2.0883,-2.7869;-1.3807,3.016,-1.7004;-2.1897,-.933,.0618;-3.9843,-2.2347,-.2796;-4.2783,-1.3889,.742;-4.5745,-3.0165,-.7463;-5.1755,-1.2867,1.3436;-2.696,-1.9306,-.6741;-3.1568,-.6034,.9278;-2.1433,-2.391,-1.3904;-3.0178,.1119,1.6336;-.1974,.2985,1.1955;.2685,-1.2189,-.683;-.8563,.7082,-.8872;2.0021,.2806,2.1846;2.5879,-1.66,-.1755;2.7964,.6041,2.9614;3.6227,-2.1459,-.3542; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 14 14 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 2 2 3.6000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_TS_TMa.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 10 10 13 13 13 16 16 17 17 17 18 18 21 22 28 29 2 26 29 25 28 16 25 26 27 10 6 10 13 7 8 9 11 12 14 15 27 21 22 18 19 21 20 22 23 24 30 31 1.4954 1.2842 1.4472 1.2847 1.4471 1.5879 1.5135 1.5116 1.2698 1.1075 1.4469 1.4417 1.367 1.1052 1.1001 1.0998 1.0987 1.1 1.0917 1.0919 2.0953 1.339 1.3394 1.3585 1.085 1.3813 1.085 1.3818 1.0152 1.0145 1.1572 1.157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 26 1 1 25 16 16 16 25 25 26 6 6 10 5 5 5 7 7 8 4 4 4 5 5 11 5 5 5 14 14 15 3 3 21 18 18 19 17 17 20 16 16 17 16 16 18 2 1 3 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 27 26 29 29 25 28 28 25 26 27 26 27 27 10 13 13 7 8 9 8 9 9 5 11 12 11 12 12 14 15 27 15 27 27 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 3 3 13 112.0072 123.804 124.1884 112.0721 124.0654 123.8579 114.0584 112.9667 107.8841 108.7783 105.6433 107.0159 116.178 118.7757 119.1423 111.9882 109.7668 109.6208 108.6705 108.5929 108.1123 112.3722 107.8611 107.9328 109.9783 110.1162 108.4659 117.1382 116.9517 103.1069 118.7901 95.2313 98.542 126.7467 127.8385 105.4073 130.8681 106.2367 122.8945 130.8877 106.2221 122.8895 111.0825 121.316 127.5563 111.0514 121.63 127.2723 103.1702 103.2933 159.3105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 2 1 2 1 28 29 28 29 30 31 30 31 4 30 4 30 -1 -1 -2 -2 179.2791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3153 180.1981 180.2395 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 26 26 29 29 2 29 1 28 25 25 26 26 27 27 16 26 27 16 25 27 16 25 26 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 14 15 3 3 22 22 3 3 21 21 19 19 21 21 18 18 19 19 17 17 20 20 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 25 25 16 16 16 16 16 16 25 25 25 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 27 27 27 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 25 28 25 28 3 3 3 3 21 22 21 22 21 22 2 2 2 1 1 1 13 13 13 7 8 9 7 8 9 4 11 12 4 11 12 14 15 27 14 15 27 3 3 3 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 0.1355 -179.1144 -179.653 1.0972 4.9103 -175.3022 -5.0917 174.16 -151.6677 29.4781 -26.7722 154.3736 91.3087 -87.5455 135.1068 8.012 -106.5821 -135.6573 -7.9413 105.7557 156.5504 34.1928 -81.6109 -73.348 47.4465 166.0549 79.4085 -159.797 -41.1886 69.7469 -170.0845 -50.6077 -82.9049 37.2637 156.7405 179.1938 28.9963 -77.8304 -28.8638 -179.0614 74.1119 -6.3731 113.0737 -126.7413 -178.9495 3.3207 0.112 -177.6179 178.9553 -3.3479 -0.0924 177.6043 0.0242 179.7256 -179.6716 0.0298 -0.09 177.4635 -179.8161 -2.2626 0.039 -177.4965 179.7702 2.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00313 0.00031 0.00173 0.00179 0.00214 0.00482 0.00858 0.00893 0.00942 0.01007 0.01156 0.01307 0.01399 0.01630 0.01763 0.01936 0.02106 0.02851 0.03541 0.03621 0.04161 0.04614 0.05111 0.05645 0.05694 0.05733 0.05981 0.06003 0.06067 0.06146 0.06334 0.07328 0.08186 0.08297 0.09108 0.09815 0.10512 0.10724 0.11231 0.11833 0.12411 0.12796 0.13243 0.15154 0.15432 0.15754 0.16265 0.17054 0.17182 0.17492 0.17987 0.18264 0.20323 0.20809 0.20881 0.24085 0.24098 0.26046 0.27662 0.27888 0.29513 0.32841 0.34321 0.34369 0.34557 0.34647 0.34897 0.35133 0.36472 0.36822 0.36834 0.37511 0.38486 0.38590 0.39601 0.39848 0.43194 0.46308 0.47552 0.47895 0.49066 0.49088 0.60613 0.61656 0.68491 1.29891 1.30044 R21 A30 D18 D15 R9 1 -0.92339 0.13036 -0.12259 0.11794 0.11648 D20 D17 A33 A51 D10 Angle between quadratic step and forces= 75.25 degrees. 1 2 3 0.00105198 0.00000214 0.00000000 0.00000130 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.82590 2.42673 2.73474 2.42780 2.73460 3.00062 2.86017 2.85645 2.39960 2.09295 2.73429 2.72440 2.58327 2.08844 2.07884 2.07834 2.07624 2.07875 2.06294 2.06346 3.95947 2.53039 2.53102 2.56710 2.05045 2.61018 2.05042 2.61126 1.91844 1.91709 2.18672 2.18648 1.95490 2.16079 2.16750 1.95603 2.16535 2.16173 1.99069 1.97164 1.88293 1.89854 1.84382 1.86778 2.02769 2.07303 2.07943 1.95456 1.91579 1.91324 1.89666 1.89530 1.88692 1.96126 1.88253 1.88378 1.91948 1.92189 1.89309 2.04445 2.04119 1.79955 2.07328 1.66210 1.71988 2.21215 2.23120 1.83970 2.28408 1.85418 2.14491 2.28442 1.85392 2.14483 1.93875 2.11736 2.22628 1.93821 2.12284 2.22132 1.80066 1.80281 2.78049 3.12901 3.12964 3.14505 3.14577 0.00236 -3.12614 -3.13554 0.01915 0.08570 -3.05960 -0.08887 3.03967 -2.64710 0.51449 -0.46726 2.69433 1.59364 -1.52796 2.35806 0.13984 -1.86021 -2.36767 -0.13860 1.84579 2.73232 0.59678 -1.42438 -1.28016 0.82810 2.89821 1.38594 -2.78898 -0.71888 1.21731 -2.96853 -0.88327 -1.44696 0.65038 2.73564 3.12752 0.50608 -1.35840 -0.50377 -3.12521 1.29350 -0.11123 1.97351 -2.21205 -3.12326 0.05796 0.00195 -3.10002 3.12336 -0.05843 -0.00161 3.09978 0.00042 3.13680 -3.13586 0.00052 -0.00157 3.09732 -3.13838 -0.03949 0.00068 -3.09790 3.13758 0.03900 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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 -0.00004 0.00003 -0.00001 0.00003 -0.00000 -0.00003 -0.00005 -0.00006 0.00017 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00002 -0.00039 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00012 0.00028 -0.00004 0.00004 0.00008 -0.00027 -0.00009 0.00017 0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00008 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00004 0.00000 0.00005 0.00046 0.00002 -0.00027 -0.00032 0.00025 -0.00025 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00009 -0.00008 0.00001 -0.00009 0.00008 -0.00002 -0.00002 -0.00071 -0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00012 -0.00007 0.00004 0.00015 -0.00002 -0.00007 -0.00155 -0.00157 -0.00136 -0.00139 -0.00155 -0.00158 0.00036 0.00005 0.00031 -0.00015 -0.00006 -0.00009 -0.00296 -0.00285 -0.00281 0.00172 0.00181 0.00182 0.00194 0.00203 0.00204 -0.00026 -0.00034 -0.00027 -0.00052 -0.00060 -0.00053 -0.00066 -0.00080 -0.00072 -0.00047 -0.00061 -0.00053 0.00307 0.00309 0.00299 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00004 0.00003 -0.00001 0.00003 -0.00000 -0.00003 -0.00005 -0.00006 0.00017 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00002 -0.00039 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00012 0.00028 -0.00004 0.00004 0.00008 -0.00027 -0.00009 0.00017 0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00008 0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00004 0.00000 0.00005 0.00046 0.00002 -0.00027 -0.00032 0.00025 -0.00025 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00009 -0.00008 0.00001 -0.00009 0.00008 -0.00002 -0.00002 -0.00071 -0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00012 -0.00007 0.00004 0.00015 -0.00002 -0.00007 -0.00155 -0.00157 -0.00136 -0.00139 -0.00155 -0.00158 0.00036 0.00005 0.00031 -0.00015 -0.00006 -0.00009 -0.00296 -0.00285 -0.00281 0.00172 0.00181 0.00182 0.00194 0.00203 0.00204 -0.00026 -0.00034 -0.00027 -0.00052 -0.00060 -0.00053 -0.00066 -0.00080 -0.00072 -0.00047 -0.00061 -0.00053 0.00307 0.00309 0.00299 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00001 0.00004 2.82586 2.42676 2.73473 2.42783 2.73459 3.00059 2.86012 2.85639 2.39977 2.09294 2.73429 2.72439 2.58323 2.08843 2.07887 2.07832 2.07623 2.07875 2.06294 2.06344 3.95909 2.53040 2.53102 2.56710 2.05045 2.61019 2.05042 2.61125 1.91842 1.91711 2.18672 2.18648 1.95489 2.16078 2.16750 1.95603 2.16538 2.16170 1.99058 1.97192 1.88290 1.89858 1.84390 1.86751 2.02760 2.07319 2.07945 1.95458 1.91581 1.91322 1.89671 1.89523 1.88693 1.96121 1.88248 1.88380 1.91950 1.92192 1.89312 2.04445 2.04124 1.80001 2.07330 1.66183 1.71957 2.21240 2.23095 1.83970 2.28408 1.85419 2.14491 2.28442 1.85392 2.14483 1.93874 2.11745 2.22620 1.93822 2.12275 2.22140 1.80064 1.80279 2.77978 3.12898 3.12963 3.14500 3.14580 0.00235 -3.12610 -3.13566 0.01908 0.08574 -3.05945 -0.08889 3.03960 -2.64865 0.51291 -0.46862 2.69294 1.59209 -1.52954 2.35842 0.13989 -1.85990 -2.36781 -0.13866 1.84570 2.72936 0.59393 -1.42718 -1.27844 0.82991 2.90003 1.38788 -2.78696 -0.71684 1.21706 -2.96888 -0.88354 -1.44748 0.64977 2.73511 3.12686 0.50528 -1.35912 -0.50424 -3.12582 1.29297 -0.10816 1.97660 -2.20907 -3.12328 0.05794 0.00195 -3.10002 3.12338 -0.05843 -0.00162 3.09976 0.00040 3.13678 -3.13587 0.00050 -0.00155 3.09734 -3.13836 -0.03947 0.00070 -3.09786 3.13759 0.03904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000004 0.003738 0.001052 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.705664e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 335 A 317 A 317 541 335 64 63 1202.7008574536 31 31 31 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 -0.0230831177 0.000000 1.495400 0.000000 2.196950 2.197137 0.000000 2.733631 2.629092 3.355242 0.000000 4.265830 3.889702 3.701027 2.126176 0.000000 4.769261 3.932755 4.060460 2.841160 1.446924 0.000000 4.181790 3.115567 3.452037 2.819097 2.124240 1.105156 0.000000 5.333348 4.443910 4.972728 3.104673 2.092936 1.100077 1.791627 0.000000 5.614239 4.772198 4.536490 3.857369 2.090909 1.099812 1.790541 1.781014 0.000000 3.741699 3.616604 3.966908 1.107542 1.441692 2.452061 2.863197 2.638368 3.370808 0.000000 4.026567 4.276814 4.335532 1.783318 2.089973 3.379782 3.862062 3.613746 4.153977 1.098696 0.000000 4.510555 4.221920 4.925789 1.785204 2.092701 2.663479 3.182593 2.372990 3.605313 1.100027 1.784044 0.000000 4.382419 4.262091 3.313696 2.927115 1.367008 2.422107 2.894584 3.312293 2.600525 2.422122 2.587202 3.307171 0.000000 4.473815 4.705182 3.634304 3.161333 2.102817 3.402543 3.877058 4.174155 3.648188 2.641282 2.333517 3.591311 1.091662 0.000000 5.170777 4.896509 3.717189 3.901546 2.100982 2.634777 3.109089 3.601476 2.346029 3.399695 3.640403 4.166780 1.091936 1.879419 0.000000 3.492890 3.500998 1.587859 4.931315 4.980593 5.211927 4.568225 6.210176 5.433172 5.464666 5.779852 6.439072 4.324853 4.622205 4.399373 0.000000 5.429794 5.631060 3.784154 7.103003 7.031872 7.294512 6.698798 8.336920 7.341903 7.586657 7.767256 8.603072 6.152520 6.293131 6.030483 2.243085 0.000000 5.632426 5.467116 3.790006 7.082120 6.836283 6.832317 6.157103 7.858166 6.779722 7.542920 7.897943 8.482660 6.073679 6.442724 5.810760 2.243415 1.358452 0.000000 6.251659 6.594360 4.748943 8.018967 7.971054 8.312652 7.753576 9.363580 8.344356 8.493277 8.586005 9.535032 7.018661 7.050858 6.892091 3.268170 1.085050 2.225229 0.000000 6.607951 6.305600 4.758317 7.980916 7.614998 7.466136 6.772853 8.474386 7.306770 8.413081 8.826378 9.311596 6.876740 7.321977 6.494570 3.268518 2.225389 1.085036 2.778664 0.000000 4.160619 4.539186 2.618851 5.856801 5.971891 6.389207 5.831603 7.403300 6.586786 6.376432 6.503968 7.411561 5.141849 5.200878 5.220345 1.339025 1.381250 2.191467 2.170963 3.260935 0.000000 4.563211 4.212688 2.631421 5.816267 5.603470 5.529131 4.803876 6.529703 5.560920 6.293698 6.745476 7.189766 4.991710 5.479717 4.812661 1.339357 2.191717 1.381822 3.261190 2.171421 2.130684 0.000000 3.973900 4.678015 2.846286 5.776865 6.083756 6.699924 6.220774 7.680034 6.992795 6.310376 6.285723 7.371913 5.235188 5.094056 5.469276 2.058323 2.155903 3.179618 2.591738 4.229537 1.015195 3.097878 0.000000 4.739588 4.066112 2.872711 5.704438 5.386808 5.059105 4.256170 6.006065 5.042349 6.156891 6.754007 6.950376 4.957745 5.622797 4.714773 2.061115 3.178208 2.153257 4.227780 2.587694 3.098522 1.014481 4.021691 0.000000 2.308816 1.284735 1.513535 3.113762 3.633785 3.511717 2.605585 4.256419 4.114700 3.850119 4.548813 4.567539 3.758051 4.366235 4.143832 2.602223 4.788957 4.439303 5.824022 5.226549 3.835065 3.105368 4.207991 2.860291 0.000000 1.284169 2.307491 1.511569 3.255662 4.269087 4.927625 4.423683 5.691551 5.593771 4.038970 4.153062 4.998041 3.976266 3.942943 4.657156 2.584414 4.391019 4.767939 5.166237 5.809396 3.048752 3.834852 2.773230 4.235228 2.459380 0.000000 2.933590 2.924013 1.269814 3.022869 2.749160 3.335640 3.043360 4.331146 3.696297 3.288785 3.574277 4.312522 2.095264 2.449276 2.502422 2.317778 4.337517 4.331556 5.264783 5.254650 3.223848 3.210369 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9.001617 6.330453 7.069938 5.863451 7.290017 4.792667 3.495446 5.337768 3.867771 1.157036 4.386103 0.000000 C10H13BN7(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:.7709,-1.5644,-.4936;.9511,-.9348,.8508;-.7355,.0069,-.1961;2.55,.5044,-.6608;1.9342,2.5384,-.5985;1.9683,2.864,.811;1.4982,2.0774,1.4288;3.0107,2.9926,1.138;1.4363,3.8108,.9843;2.8404,1.5056,-1.0348;2.8601,1.4626,-2.1325;3.8582,1.719,-.6761;.7752,2.7444,-1.2935;.7833,2.5024,-2.358;.1227,3.546,-.9414;-2.3117,.0035,-.0039;-4.504,-.2813,-.3834;-4.371,.3157,.8296;-5.3893,-.5914,-.9288;-5.1169,.6294,1.5524;-3.2231,-.4605,-.8682;-3.0139,.4766,1.0339;-2.947,-.9104,-1.7353;-2.5573,.8583,1.8555;.0442,-.0595,1.0995;-.2507,-1.093,-1.1126;-.4107,1.1099,-.735;2.0296,-1.2589,1.7596;1.6445,-2.5873,-1.0273;2.9018,-1.5131,2.4763;2.3532,-3.4012,-1.4444; 0.4875078 0.2887394 0.2352083 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= 333 333 333 333 333 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -796.062773894812 -796.062773895 1 0.7574 7.879855162177e+02 -4.253533184983e+03 1.466807120534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572631216 LenY= 1572518550 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. 0.7574 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.35D-14 1.04D-09 XBig12= 2.28D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.35D-14 1.04D-09 XBig12= 3.86D+01 1.33D+00. 93 vectors produced by pass 2 Test12= 3.35D-14 1.04D-09 XBig12= 2.54D+00 3.06D-01. 93 vectors produced by pass 3 Test12= 3.35D-14 1.04D-09 XBig12= 7.27D-02 4.48D-02. 93 vectors produced by pass 4 Test12= 3.35D-14 1.04D-09 XBig12= 1.02D-03 3.57D-03. 93 vectors produced by pass 5 Test12= 3.35D-14 1.04D-09 XBig12= 1.22D-05 3.32D-04. 93 vectors produced by pass 6 Test12= 3.35D-14 1.04D-09 XBig12= 1.18D-07 2.34D-05. 67 vectors produced by pass 7 Test12= 3.35D-14 1.04D-09 XBig12= 9.82D-10 2.37D-06. 21 vectors produced by pass 8 Test12= 3.35D-14 1.04D-09 XBig12= 8.54D-12 2.29D-07. 3 vectors produced by pass 9 Test12= 3.35D-14 1.04D-09 XBig12= 9.10D-14 2.53D-08. 3 vectors produced by pass 10 Test12= 3.35D-14 1.04D-09 XBig12= 1.06D-15 2.49D-09. 1 vectors produced by pass 11 Test12= 3.35D-14 1.04D-09 XBig12= 1.96D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 746 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.183 -6.899 212.862 5.431 -9.477 142.265 210.301 -27.902 195.118 14.120 2.601 170.473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C N N 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 14 14 0.00399 0.00204 0.02333 0.00538 0.07747 -0.00788 0.00553 0.00099 0.00155 -0.00262 0.00112 0.00090 0.15225 -0.00589 -0.00586 -0.00818 -0.00038 -0.00025 -0.00003 -0.00004 0.00332 0.00318 -0.00019 -0.00018 0.00470 0.00067 -0.01291 -0.00441 -0.00489 0.00415 0.00425 4.48878 2.29753 33.46842 24.07028 25.03177 -8.85382 24.70235 4.43826 6.93990 -2.94463 4.98572 4.03610 171.16248 -26.30757 -26.18959 -9.19456 -0.43115 -0.27611 -0.14393 -0.18436 1.07348 1.02812 -0.84098 -0.82375 1.51732 0.21669 -57.68605 -4.96061 -5.49537 1.34135 1.37196 1.60171 0.81982 11.94236 8.58887 8.93196 -3.15926 8.81441 1.58368 2.47633 -1.05072 1.77903 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AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:1.3015,-1.0397,.0585;1.0187,-.1157,1.1997;-.7526,-.275,-.0904;2.044,1.5086,-.5954;.6237,3.0177,-1.0709;.3298,3.6271,.2081;.159,2.872,.9968;1.1666,4.2724,.5138;-.5704,4.2529,.1209;1.9307,2.4246,-1.2075;2.112,2.1535,-2.2567;2.7053,3.1398,-.8936;-.4102,2.5302,-1.8206;-.1595,2.0883,-2.7869;-1.3807,3.016,-1.7004;-2.1897,-.933,.0618;-3.9843,-2.2347,-.2796;-4.2783,-1.3889,.742;-4.5745,-3.0165,-.7463;-5.1755,-1.2867,1.3436;-2.696,-1.9306,-.6741;-3.1568,-.6034,.9278;-2.1433,-2.391,-1.3904;-3.0178,.1119,1.6336;-.1974,.2985,1.1955;.2685,-1.2189,-.683;-.8563,.7082,-.8872;2.0021,.2806,2.1846;2.5879,-1.66,-.1755;2.7964,.6041,2.9614;3.6227,-2.1459,-.3542; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C10H13BN7)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:1.3015,-1.0397,.0585;1.0187,-.1157,1.1997;-.7526,-.275,-.0904;2.044,1.5086,-.5954;.6237,3.0177,-1.0709;.3298,3.6271,.2081;.159,2.872,.9968;1.1666,4.2724,.5138;-.5704,4.2529,.1209;1.9306,2.4246,-1.2075;2.112,2.1535,-2.2567;2.7053,3.1398,-.8936;-.4102,2.5302,-1.8206;-.1595,2.0883,-2.7869;-1.3807,3.016,-1.7004;-2.1897,-.933,.0618;-3.9843,-2.2347,-.2796;-4.2783,-1.3889,.742;-4.5745,-3.0165,-.7463;-5.1755,-1.2867,1.3436;-2.696,-1.9306,-.6741;-3.1568,-.6034,.9278;-2.1433,-2.391,-1.3904;-3.0178,.1119,1.6336;-.1974,.2985,1.1955;.2685,-1.2189,-.683;-.8563,.7082,-.8872;2.0021,.2806,2.1846;2.5879,-1.66,-.1755;2.7964,.6041,2.9614;3.6227,-2.1459,-.3542; chk=5_TS_TMa.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 11 1 14 12 1 1 1 12 1 1 12 1 1 12 12 12 1 1 14 14 1 1 14 14 1 12 12 14 14 12.0000000 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 3 1 2 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 2 2 1 1 2 2 1 0 0 2 2 3.6000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_TS_TMa.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 843 A 740 A 740 1139 843 64 63 1202.7008574536 31 31 31 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 -0.0230831177 0.000000 1.495400 0.000000 2.196950 2.197137 0.000000 2.733631 2.629092 3.355242 0.000000 4.265830 3.889702 3.701027 2.126176 0.000000 4.769261 3.932755 4.060460 2.841160 1.446924 0.000000 4.181790 3.115567 3.452037 2.819097 2.124240 1.105156 0.000000 5.333348 4.443910 4.972728 3.104673 2.092936 1.100077 1.791627 0.000000 5.614239 4.772198 4.536490 3.857369 2.090909 1.099812 1.790541 1.781014 0.000000 3.741699 3.616604 3.966908 1.107542 1.441692 2.452061 2.863197 2.638368 3.370808 0.000000 4.026567 4.276814 4.335532 1.783318 2.089973 3.379782 3.862062 3.613746 4.153977 1.098696 0.000000 4.510555 4.221920 4.925789 1.785204 2.092701 2.663479 3.182593 2.372990 3.605313 1.100027 1.784044 0.000000 4.382419 4.262091 3.313696 2.927115 1.367008 2.422107 2.894584 3.312293 2.600525 2.422122 2.587202 3.307171 0.000000 4.473815 4.705182 3.634304 3.161333 2.102817 3.402543 3.877058 4.174155 3.648188 2.641282 2.333517 3.591311 1.091662 0.000000 5.170777 4.896509 3.717189 3.901546 2.100982 2.634777 3.109089 3.601476 2.346029 3.399695 3.640403 4.166780 1.091936 1.879419 0.000000 3.492890 3.500998 1.587859 4.931315 4.980593 5.211927 4.568225 6.210176 5.433172 5.464666 5.779852 6.439072 4.324853 4.622205 4.399373 0.000000 5.429794 5.631060 3.784154 7.103003 7.031872 7.294512 6.698798 8.336920 7.341903 7.586657 7.767256 8.603072 6.152520 6.293131 6.030483 2.243085 0.000000 5.632426 5.467116 3.790006 7.082120 6.836283 6.832317 6.157103 7.858166 6.779722 7.542920 7.897943 8.482660 6.073679 6.442724 5.810760 2.243415 1.358452 0.000000 6.251659 6.594360 4.748943 8.018967 7.971054 8.312652 7.753576 9.363580 8.344356 8.493277 8.586005 9.535032 7.018661 7.050858 6.892091 3.268170 1.085050 2.225229 0.000000 6.607951 6.305600 4.758317 7.980916 7.614998 7.466136 6.772853 8.474386 7.306770 8.413081 8.826378 9.311596 6.876740 7.321977 6.494570 3.268518 2.225389 1.085036 2.778664 0.000000 4.160619 4.539186 2.618851 5.856801 5.971891 6.389207 5.831603 7.403300 6.586786 6.376432 6.503968 7.411561 5.141849 5.200878 5.220345 1.339025 1.381250 2.191467 2.170963 3.260935 0.000000 4.563211 4.212688 2.631421 5.816267 5.603470 5.529131 4.803876 6.529703 5.560920 6.293698 6.745476 7.189766 4.991710 5.479717 4.812661 1.339357 2.191717 1.381822 3.261190 2.171421 2.130684 0.000000 3.973900 4.678015 2.846286 5.776865 6.083756 6.699924 6.220774 7.680034 6.992795 6.310376 6.285723 7.371913 5.235188 5.094056 5.469276 2.058323 2.155903 3.179618 2.591738 4.229537 1.015195 3.097878 0.000000 4.739588 4.066112 2.872711 5.704438 5.386808 5.059105 4.256170 6.006065 5.042349 6.156891 6.754007 6.950376 4.957745 5.622797 4.714773 2.061115 3.178208 2.153257 4.227780 2.587694 3.098522 1.014481 4.021691 0.000000 2.308816 1.284735 1.513535 3.113762 3.633785 3.511717 2.605585 4.256419 4.114700 3.850119 4.548813 4.567539 3.758051 4.366235 4.143832 2.602223 4.788957 4.439303 5.824022 5.226549 3.835065 3.105368 4.207991 2.860291 0.000000 1.284169 2.307491 1.511569 3.255662 4.269087 4.927625 4.423683 5.691551 5.593771 4.038970 4.153062 4.998041 3.976266 3.942943 4.657156 2.584414 4.391019 4.767939 5.166237 5.809396 3.048752 3.834852 2.773230 4.235228 2.459380 0.000000 2.933590 2.924013 1.269814 3.022869 2.749160 3.335640 3.043360 4.331146 3.696297 3.288785 3.574277 4.312522 2.095264 2.449276 2.502422 2.317778 4.337517 4.331556 5.264783 5.254650 3.223848 3.210369 3.393317 3.373655 2.222542 2.240680 0.000000 2.598948 1.447086 3.615609 3.039452 4.470966 4.231064 3.394576 4.407295 5.162888 4.013533 4.821268 4.259631 5.188622 5.714517 5.832591 4.852872 6.945203 6.656710 7.919110 7.394694 5.927357 5.382834 6.091145 5.052790 2.411672 3.671115 4.217722 0.000000 1.447161 2.595860 3.617292 3.242262 5.151754 5.761927 5.273816 6.139160 6.710079 4.263973 4.370404 4.854627 5.408625 5.330790 6.319838 4.838449 6.598147 6.932588 7.312062 7.919483 5.314292 5.944366 4.939064 6.151121 3.670641 2.414931 4.240031 3.111191 0.000000 3.655648 2.604192 4.762545 3.746346 5.177369 4.775268 3.994892 4.701455 5.719925 4.630726 5.486073 4.615033 6.071256 6.631953 6.708084 5.969257 8.033745 7.677878 9.010327 8.351299 7.057490 6.405805 7.232510 5.984141 3.489193 4.795349 5.307063 1.157160 3.874256 0.000000 2.604146 3.649206 4.765843 3.988212 6.014162 6.669837 6.245122 6.926812 7.664989 4.947844 4.938269 5.391758 6.346729 6.176704 7.313796 5.952144 7.607901 8.012530 8.252624 9.001617 6.330453 7.069938 5.863451 7.290017 4.792667 3.495446 5.337768 3.867771 1.157036 4.386103 0.000000 C10H13BN7(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.96489999999994 AuxInfo=1/0/N:17,18,28,29,2,1,16,3,30,31,21,22,25,26;13,6,10,5/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.4,9.1,10.1,13.2,14.2;1.3/rA:31nC3C3B4HNCHHHCHHC3HHC3C3C3HHNNHHN2N2HC2C2N1N1/rB:s1;;;;s5;s6;s6;s6;s4s5;s10;s10;s5;s13;s13;s3;;s17;s17;s18;s16s17;s16s18;s21;s22;s2s3;s1s3;s3;s2;s1;s28;s29;/rC:.7709,-1.5644,-.4936;.9511,-.9348,.8508;-.7355,.0069,-.1961;2.55,.5044,-.6608;1.9342,2.5384,-.5985;1.9683,2.864,.811;1.4982,2.0774,1.4288;3.0107,2.9926,1.138;1.4363,3.8108,.9843;2.8404,1.5056,-1.0348;2.8601,1.4626,-2.1325;3.8582,1.719,-.6761;.7752,2.7444,-1.2935;.7833,2.5024,-2.358;.1227,3.546,-.9414;-2.3117,.0035,-.0039;-4.504,-.2813,-.3834;-4.371,.3157,.8296;-5.3893,-.5914,-.9288;-5.1169,.6294,1.5524;-3.2231,-.4605,-.8682;-3.0139,.4766,1.0339;-2.947,-.9104,-1.7353;-2.5573,.8583,1.8555;.0442,-.0595,1.0995;-.2507,-1.093,-1.1126;-.4107,1.1099,-.735;2.0296,-1.2589,1.7596;1.6445,-2.5873,-1.0273;2.9018,-1.5131,2.4763;2.3532,-3.4012,-1.4444; 0.4875078 0.2887394 0.2352083 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= 835 835 835 835 835 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -796.518642630077 -796.620542112677 -0.101899482600 -796.935965176319 -0.315423063643 -796.936752335666 -0.000787159346 -796.936814034836 -0.000061699170 -796.936825932813 -0.000011897977 -796.936827018140 -0.000001085326 -796.936827548003 -0.000000529864 -796.936827793602 -0.000000245598 -796.936827949392 -0.000000155790 -796.936828027162 -0.000000077770 -796.936828048794 -0.000000021632 -796.936828053103 -0.000000004309 -796.936828054011 -0.000000000908 -796.936828054162 -0.000000000151 -796.936828054240 -0.000000000078 -796.936828054285 -0.000000000045 -796.936828054 17 0.7582 7.928263394967e+02 -4.259802776134e+03 1.467361834248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571424672 LenY= 1570713180 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. 0.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C B H N C H H H C H H C H H C C C H H N N H H N N H C C N N 13 13 11 1 14 13 1 1 1 13 1 1 13 1 1 13 13 13 1 1 14 14 1 1 14 14 1 13 13 14 14 0.00075 -0.00006 0.01721 0.00559 0.03764 -0.00525 0.00587 0.00100 0.00147 -0.00022 0.00100 0.00091 0.06863 -0.00567 -0.00562 -0.00683 -0.00040 -0.00032 -0.00003 -0.00005 0.00134 0.00124 -0.00018 -0.00017 0.00013 -0.00179 -0.01454 -0.00305 -0.00322 0.00124 0.00122 0.84845 -0.06642 24.68190 24.96713 12.16234 -5.89698 26.23639 4.46411 6.58575 -0.24379 4.48842 4.05077 77.15792 -25.34270 -25.10476 -7.67526 -0.45150 -0.36065 -0.14964 -0.20745 0.43326 0.39981 -0.79058 -0.76344 0.04189 -0.57742 -65.00199 -3.42357 -3.61782 0.39962 0.39554 0.30275 -0.02370 8.80712 8.90889 4.33982 -2.10419 9.36180 1.59290 2.34996 -0.08699 1.60158 1.44542 27.53186 -9.04291 -8.95800 -2.73872 -0.16111 -0.12869 -0.05339 -0.07402 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON04 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-796.9368281 S2=0.75816 S2-1=0. 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