Gaussian 16 GINC-BERON203 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 82 83 371 (5D, 7F) def2SVP 96 96 C1[X(C12H13BIN6O)] C1[X(C12H13BIN6O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 381.88347000000005 0 2 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-.9505,2.3719,.0166;-.3286,4.4174,-.7585;-1.1854,4.6184,.2601;.2272,5.1541,-1.3358;-1.4914,5.5591,.7144;-.4194,3.068,-1.1586;.395,2.6325,-1.5737;-1.8455,3.4053,.5415;-2.1432,3.2399,1.4951;-1.4464,-1.1001,-1.4023;-3.0433,-.7618,.4232;-2.5251,-1.684,-.5987;-1.5791,.9335,-.2472;-2.9488,-2.8377,-.7557;2.9592,-.0066,-.3589;1.7769,-1.0076,1.2289;2.3279,-.3546,-1.7005;2.3429,-1.4366,-1.8951;1.283,-.0115,-1.7617;2.9106,.1423,-2.4969;2.8989,1.4926,-.0899;3.3317,1.7535,.8868;3.4785,2.0138,-.8725;1.8678,1.8693,-.1213;4.3875,-.5306,-.2553;4.8377,-.3055,.7227;4.432,-1.6166,-.4203;4.998,-.0423,-1.0354;-.8378,-1.9788,-2.3963;-4.1057,-1.2919,1.2758;-.309,-2.6351,-3.1904;-4.9476,-1.671,1.9741;-.9859,.1101,-1.2741;-2.6297,.4527,.6204; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=3_a_tBuI.log chk=3_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 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 -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 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 15 15 15 17 17 17 19 21 21 21 25 25 25 29 30 6 8 13 3 4 6 5 8 7 24 9 12 29 33 12 30 34 14 33 34 16 17 21 25 18 19 20 33 22 23 24 26 27 28 31 32 1.4655 1.4644 1.5917 1.3461 1.0885 1.4104 1.0886 1.4094 1.0126 2.2048 1.0126 1.4664 1.4596 1.3012 1.4708 1.4618 1.2981 1.239 1.4438 1.4449 2.2184 1.523 1.5243 1.5249 1.0994 1.1015 1.1049 2.3238 1.0997 1.1045 1.0983 1.1 1.0994 1.1044 1.158 1.1576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 29 12 12 30 10 10 11 1 1 33 16 16 16 17 17 21 15 15 15 18 18 19 17 15 15 15 22 22 23 7 15 15 15 26 26 27 10 10 13 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 21 21 21 21 21 21 24 25 25 25 25 25 25 33 33 33 34 8 13 13 4 6 6 5 8 8 2 7 7 24 3 9 9 29 33 33 30 34 34 11 14 14 33 34 34 17 21 25 21 25 25 18 19 20 19 20 20 33 22 23 24 23 24 24 21 26 27 28 27 28 28 13 19 19 13 100.0053 116.0711 117.1179 128.7017 108.4509 122.0031 128.5865 108.7049 121.9273 104.4988 114.5798 118.4296 114.584 104.4535 113.7023 117.8019 116.1192 125.2168 118.6474 115.7172 125.4473 118.8343 112.9707 123.5636 123.463 118.101 119.2312 122.415 107.8474 107.2426 107.1872 111.3346 111.6897 111.2848 112.0341 111.7756 108.2748 108.0327 107.9308 108.675 158.565 111.9945 108.5629 111.6816 108.1084 108.2723 108.0881 139.8871 111.9315 111.542 108.5345 108.6048 108.1358 107.9586 117.0736 106.0321 125.4669 116.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 10 11 10 11 29 30 29 30 31 32 31 32 15 14 15 14 -1 -1 -2 -2 177.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.3179 181.6409 179.9508 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 29 29 33 33 12 12 29 29 30 30 34 34 12 30 1 1 34 34 1 33 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 18 20 17 17 15 22 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 19 19 21 21 21 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 24 12 12 12 12 33 33 33 33 12 12 12 12 34 34 33 33 33 33 34 34 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 33 33 24 24 24 2 7 2 7 3 9 3 9 33 34 33 34 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 19 13 19 10 14 10 14 13 13 10 19 10 19 11 11 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 33 33 10 13 7 7 7 34.9973 166.2228 161.9827 -66.7919 -34.9067 -164.6381 -161.1873 69.0813 34.1974 -151.4373 152.0937 -33.541 -0.2958 169.5818 -169.778 0.0995 -22.9326 -151.8763 166.7382 37.7945 22.7858 150.0293 -166.5295 -39.2861 -41.0527 83.0507 -167.8476 177.1945 -2.222 -1.2956 179.2879 0.7024 146.2793 -177.7528 -32.1759 -178.9372 0.48 0.6568 -179.926 0.462 -179.9555 174.7611 36.6041 0.5864 -137.5706 -175.2639 -1.1526 -61.195 60.2237 179.8961 -178.5867 -57.168 62.5043 56.3309 177.7497 -62.578 60.9551 -179.7536 -60.6778 178.713 -61.9957 57.0801 -55.9786 63.3127 -177.6116 -60.5093 61.4084 -179.7776 -178.4317 -56.514 62.2999 56.4583 178.376 -62.8101 -66.1118 57.5925 174.4517 -54.1835 87.644 -86.939 149.3016 32.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 393 A 371 A 658 393 1792.7489682522 34 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 47 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00055 0.00150 0.00324 0.00377 0.00449 0.00547 0.00615 0.00876 0.00952 0.01104 0.01163 0.01434 0.01685 0.01864 0.02020 0.02256 0.02342 0.02395 0.02625 0.03287 0.03468 0.03910 0.04186 0.04493 0.04719 0.04954 0.05022 0.05176 0.05237 0.05335 0.05412 0.05556 0.05832 0.06767 0.07223 0.07998 0.08780 0.10289 0.10486 0.11088 0.11473 0.11901 0.13542 0.14252 0.14794 0.15999 0.16008 0.16010 0.16014 0.16079 0.16204 0.18104 0.20196 0.20970 0.22753 0.23909 0.24434 0.24647 0.24877 0.25023 0.25135 0.25228 0.27358 0.29963 0.30193 0.30567 0.32549 0.33172 0.33203 0.33215 0.33689 0.33727 0.33749 0.33754 0.33917 0.34469 0.34981 0.34994 0.35462 0.35842 0.36724 0.37040 0.37839 0.38260 0.41657 0.42671 0.45196 0.45765 0.50435 0.59460 0.62666 0.69253 0.87943 1.29173 1.29397 -1.04939458e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.52836 2.52682 2.97537 2.57524 2.05056 2.59998 2.05058 2.59978 1.92056 4.96061 1.92121 2.79069 2.74452 2.46417 2.79602 2.74583 2.46034 2.32274 2.68902 2.68987 4.20682 2.87743 2.87991 2.87923 2.07706 2.07714 2.08491 4.73340 2.07733 2.08504 2.07758 2.07736 2.07656 2.08520 2.18624 2.18565 1.84779 2.21312 2.22042 2.28190 1.85473 2.14656 2.28174 1.85551 2.14594 1.93329 2.11315 2.23615 1.76634 1.93334 2.11560 2.23361 2.03476 2.17037 2.07774 2.02960 2.16993 2.08364 1.99164 2.14520 2.14634 2.02865 2.04133 2.21237 1.87952 1.87039 1.86668 1.94672 1.95084 1.94476 1.95374 1.95714 1.89459 1.88865 1.87946 1.88765 2.59067 1.95518 1.89606 1.94565 1.88751 1.89465 1.88258 2.81711 1.95458 1.94865 1.89240 1.89608 1.88686 1.88298 2.01036 1.69436 2.05700 2.01113 3.09535 3.17980 3.17212 3.14146 0.01469 3.12203 -3.06497 0.04237 -0.01494 -3.12113 3.06438 -0.04180 0.02995 3.13078 -3.03682 0.06401 -0.00115 3.13922 -3.14076 -0.00038 -0.00897 -3.11328 3.13442 0.03011 0.00963 3.11281 -3.13306 -0.02988 -1.82738 1.27350 1.65076 3.11507 -0.02399 0.00066 -3.13841 0.02348 2.21145 -3.09031 -0.90234 3.13027 -0.01385 -0.01621 3.12285 0.00434 3.14089 3.05772 1.07258 -0.03852 -2.02366 -3.07126 0.02468 -1.05519 1.07139 -3.12738 -3.10275 -0.97617 1.10824 0.99020 3.11678 -1.08199 1.05917 -3.14002 -1.06791 3.11225 -1.08694 0.98517 -0.97733 1.10666 -3.10442 -1.05873 1.07194 -3.13917 -3.11184 -0.98117 1.09091 0.98003 3.11071 -1.10041 -1.69574 0.46763 2.49897 -0.90508 1.24887 -0.13725 -2.29898 1.94289 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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-0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00009 -0.00006 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00069 -0.00070 -0.00070 0.00004 0.00009 0.00138 0.00136 0.00137 2.52836 2.52682 2.97537 2.57524 2.05056 2.59997 2.05058 2.59979 1.92056 4.96065 1.92121 2.79068 2.74452 2.46417 2.79603 2.74583 2.46034 2.32274 2.68902 2.68987 4.20684 2.87743 2.87991 2.87923 2.07706 2.07714 2.08491 4.73310 2.07733 2.08504 2.07758 2.07736 2.07656 2.08520 2.18624 2.18565 1.84779 2.21304 2.22050 2.28190 1.85472 2.14656 2.28174 1.85552 2.14593 1.93329 2.11312 2.23617 1.76695 1.93333 2.11563 2.23359 2.03477 2.17036 2.07774 2.02960 2.16993 2.08364 1.99164 2.14520 2.14633 2.02860 2.04139 2.21237 1.87952 1.87040 1.86667 1.94673 1.95085 1.94475 1.95374 1.95714 1.89460 1.88865 1.87945 1.88766 2.59080 1.95518 1.89605 1.94568 1.88750 1.89465 1.88256 2.81677 1.95458 1.94866 1.89239 1.89608 1.88686 1.88298 2.01037 1.69438 2.05706 2.01113 3.09533 3.17979 3.17211 3.14146 0.01470 3.12196 -3.06494 0.04231 -0.01495 -3.12114 3.06435 -0.04185 0.02995 3.13080 -3.03678 0.06406 -0.00113 3.13924 -3.14075 -0.00038 -0.00898 -3.11319 3.13439 0.03019 0.00963 3.11282 -3.13306 -0.02987 -1.82779 1.27299 1.64909 3.11505 -0.02402 0.00064 -3.13843 0.02348 2.21153 -3.09030 -0.90225 3.13027 -0.01386 -0.01620 3.12286 0.00434 3.14092 3.05775 1.07255 -0.03850 -2.02371 -3.07130 0.02466 -1.05526 1.07132 -3.12745 -3.10283 -0.97626 1.10816 0.99012 3.11669 -1.08207 1.05911 -3.14010 -1.06800 3.11219 -1.08702 0.98508 -0.97739 1.10659 -3.10450 -1.05876 1.07192 -3.13920 -3.11187 -0.98119 1.09088 0.98000 3.11068 -1.10044 -1.69643 0.46692 2.49827 -0.90504 1.24896 -0.13587 -2.29762 1.94426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002532 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.994403e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 15 15 15 17 17 17 19 21 21 21 25 25 25 29 30 6 8 13 3 4 6 5 8 7 24 9 12 29 33 12 30 34 14 33 34 16 17 21 25 18 19 20 33 22 23 24 26 27 28 31 32 1.3379 1.3371 1.5745 1.3628 1.0851 1.3759 1.0851 1.3757 1.0163 2.625 1.0167 1.4768 1.4523 1.304 1.4796 1.453 1.302 1.2291 1.423 1.4234 2.2262 1.5227 1.524 1.5236 1.0991 1.0992 1.1033 2.5048 1.0993 1.1034 1.0994 1.0993 1.0989 1.1034 1.1569 1.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 29 12 12 30 10 10 11 1 1 33 16 16 16 17 17 21 15 15 15 18 18 19 17 15 15 15 22 22 23 7 15 15 15 26 26 27 10 10 13 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 21 21 21 21 21 21 24 25 25 25 25 25 25 33 33 33 34 8 13 13 4 6 6 5 8 8 2 7 7 24 3 9 9 29 33 33 30 34 34 11 14 14 33 34 34 17 21 25 21 25 25 18 19 20 19 20 20 33 22 23 24 23 24 24 21 26 27 28 27 28 28 13 19 19 13 105.8705 126.8026 127.2207 130.7433 106.2679 122.9887 130.7339 106.3129 122.9532 110.7692 121.0748 128.1218 101.2037 110.7721 121.2148 127.9767 116.5834 124.353 119.0457 116.2877 124.3278 119.3839 114.1128 122.911 122.976 116.2331 116.9597 126.7596 107.6888 107.1654 106.953 111.5388 111.7752 111.4266 111.9412 112.136 108.552 108.2115 107.6849 108.1545 148.4345 112.0236 108.6362 111.4773 108.1462 108.5554 107.864 161.4087 111.9893 111.6496 108.4263 108.6371 108.109 107.8866 115.1849 97.0799 117.8577 115.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 10 11 10 29 30 29 31 32 31 15 14 15 -1 -1 -2 177.3503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.1889 181.7489 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 29 29 33 33 12 12 29 29 30 30 34 34 12 30 1 1 34 34 1 33 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 18 20 17 17 15 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 19 19 21 21 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 24 12 12 12 12 33 33 33 33 12 12 12 12 34 34 33 33 33 33 34 34 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 33 33 24 24 2 7 2 7 3 9 3 9 33 34 33 34 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 19 13 19 10 14 10 14 13 13 10 19 10 19 11 11 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 33 33 10 13 7 7 0.8417 178.8792 -175.6101 2.4274 -0.856 -178.8274 175.5762 -2.3952 1.7161 179.3802 -173.9967 3.6675 -0.0661 179.8641 -179.9522 -0.0219 -0.5142 -178.3775 179.5888 1.7254 0.5518 178.3508 -179.5112 -1.7122 -104.7013 72.966 94.5817 178.4804 -1.3748 0.0377 -179.8174 1.3453 126.7069 -177.0616 -51.7001 179.3514 -0.7937 -0.929 178.926 0.2484 179.9599 175.1942 61.4541 -2.2069 -115.947 -175.9702 1.4143 -60.4577 61.3864 -179.1855 -177.7745 -55.9304 63.4977 56.7344 178.5785 -61.9934 60.6862 -179.9099 -61.1867 178.319 -62.2771 56.4461 -55.997 63.4069 -177.8699 -60.661 61.4178 -179.8611 -178.2956 -56.2167 62.5043 56.1514 178.2303 -63.0487 -97.1588 26.793 143.1804 -51.8574 71.5551 -7.8639 -131.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0279601828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-.9505,2.3719,.0166;-.3286,4.4174,-.7585;-1.1854,4.6184,.2601;.2272,5.1541,-1.3358;-1.4914,5.5591,.7144;-.4194,3.068,-1.1586;.395,2.6325,-1.5738;-1.8454,3.4053,.5415;-2.1432,3.2398,1.4951;-1.4464,-1.1001,-1.4023;-3.0433,-.7618,.4232;-2.5251,-1.684,-.5987;-1.5791,.9335,-.2472;-2.9488,-2.8377,-.7557;2.9592,-.0066,-.3589;1.7769,-1.0076,1.2289;2.3279,-.3546,-1.7005;2.3429,-1.4366,-1.8951;1.283,-.0115,-1.7617;2.9106,.1423,-2.4969;2.8989,1.4926,-.0899;3.3317,1.7535,.8868;3.4785,2.0138,-.8725;1.8678,1.8693,-.1213;4.3875,-.5306,-.2553;4.8377,-.3055,.7227;4.432,-1.6166,-.4203;4.998,-.0423,-1.0354;-.8378,-1.9788,-2.3963;-4.1057,-1.2919,1.2758;-.309,-2.6351,-3.1904;-4.9476,-1.671,1.9741;-.9859,.1101,-1.2741;-2.6297,.4527,.6204; 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4.188664 5.447001 5.985733 4.831678 5.973900 5.700782 4.703116 6.472713 0.000000 3.739739 4.556064 4.579111 5.195999 5.236525 4.046784 4.263268 4.088173 4.337583 4.655372 4.801668 5.059785 3.792456 5.948450 2.226152 0.000000 4.682299 5.516640 6.173749 5.908599 7.111376 4.531061 4.025037 5.707083 6.236977 3.749773 5.370416 4.763477 4.279860 5.424827 1.522671 3.055189 0.000000 5.101289 6.258695 6.753702 6.770928 7.679530 5.208552 4.788448 6.101401 6.478664 3.531118 5.002279 4.291234 4.403534 4.769571 2.185711 3.196290 1.099133 0.000000 3.837917 4.800017 5.503902 5.252362 6.509563 3.674312 3.096169 4.986738 5.569351 2.963033 4.743476 4.155849 3.410261 4.961104 2.188157 3.208692 1.099177 1.780852 0.000000 5.543014 6.168000 6.977443 6.410665 7.924009 5.208273 4.548596 6.618229 7.219517 4.417440 6.302158 5.540144 5.182437 6.097990 2.145871 4.065905 1.103286 1.778230 1.783576 0.000000 4.651636 4.407857 5.219598 4.440640 5.970745 4.013392 3.683793 5.324882 6.053538 5.557675 6.792281 6.609223 5.084625 7.511813 1.523983 3.046442 2.518914 3.485913 2.767819 2.775013 0.000000 5.061357 4.502139 5.192360 4.439503 5.774687 4.424009 4.295287 5.482578 6.180808 6.446363 7.413064 7.396061 5.698768 8.330376 2.188001 3.188241 3.486554 4.345365 3.784303 3.785550 1.099274 0.000000 5.503897 5.165917 6.121473 5.046471 6.888779 4.740353 4.225548 6.274671 7.049711 6.043592 7.564140 7.208169 5.865108 8.036025 2.148161 4.060017 2.766493 3.781560 3.112098 2.564585 1.103358 1.783619 0.000000 3.788994 3.437058 4.377583 3.483045 5.207262 2.993405 2.625043 4.525236 5.347119 5.079403 6.318726 6.203358 4.380860 7.205343 2.181310 3.185561 2.762021 3.774007 2.555246 3.125992 1.099407 1.785013 1.780538 0.000000 6.143149 6.506206 7.002929 6.752723 7.698928 5.955601 5.701040 6.781523 7.233752 6.018380 7.063836 6.742440 6.080397 7.345851 1.523622 3.042237 2.522144 2.775205 3.489874 2.766656 2.518020 2.765417 2.774415 3.481978 0.000000 6.477023 6.596826 7.005748 6.781453 7.571006 6.263023 6.137609 6.924388 7.355409 6.852395 7.664551 7.515568 6.614171 8.177075 2.187269 3.182020 3.488603 3.789067 4.348078 3.779786 2.765960 2.557809 3.125847 3.777964 1.099291 0.000000 6.490924 7.162136 7.534103 7.532304 8.238502 6.506865 6.286055 7.135269 7.461590 5.916683 6.816413 6.448459 6.195397 6.906905 2.182727 3.184868 2.766940 2.565703 3.783392 3.110552 3.482987 3.779616 3.783851 4.336581 1.098867 1.785504 0.000000 6.834204 7.072469 7.725246 7.199383 8.456919 6.496460 6.095234 7.572573 8.104463 6.479377 7.814943 7.334609 6.763355 7.880139 2.145188 4.055469 2.769258 3.125280 3.780666 2.555056 2.768202 3.117697 2.566571 3.779277 1.103442 1.783281 1.780426 0.000000 4.919600 6.602597 7.101200 7.250587 8.155080 5.234437 4.680657 6.173236 6.489761 1.452338 3.804828 2.491928 3.656801 2.807384 5.060633 5.450637 3.683459 3.412572 3.041553 4.016437 5.806403 6.814435 6.043540 5.447330 6.097624 7.067254 5.970470 6.331089 0.000000 4.935481 7.131897 6.644452 8.185954 7.301808 6.188123 6.490863 5.270754 4.728008 3.802526 1.453030 2.490938 3.659844 2.805343 7.128533 5.735315 6.599738 6.096665 6.083860 7.550966 8.046193 8.592411 8.859468 7.638822 8.074847 8.617503 7.695463 8.887470 4.981175 0.000000 5.929238 7.437699 8.058580 7.980235 9.127158 6.082070 5.401659 7.215932 7.590802 2.608281 4.924973 3.547299 4.762331 3.596950 5.469215 6.223092 3.975542 3.705895 3.506476 4.001472 6.189464 7.250800 6.229522 5.927711 6.355618 7.394887 6.222105 6.399892 1.156908 6.029496 0.000000 5.956819 8.109401 7.502908 9.179592 8.059546 7.244519 7.602648 6.136644 5.468081 4.918684 2.609155 3.540205 4.770529 3.583252 8.114866 6.603719 7.639857 7.070429 7.185773 8.598883 9.081058 9.575562 9.919171 8.712118 8.967622 9.464066 8.512408 9.814906 6.022848 1.156595 7.021929 0.000000 2.546479 4.363748 4.746511 5.144910 5.794979 3.012190 2.725361 3.813160 4.212802 1.303981 2.830349 2.460590 1.422967 3.569636 4.320158 4.090088 3.489123 3.627592 2.504807 4.220791 4.755961 5.589356 5.321352 4.101487 5.697555 6.420519 5.813631 6.193872 2.376674 4.281663 3.416369 5.438239 0.000000 2.556813 4.764311 4.388424 5.811976 5.173374 3.821523 4.211045 3.036411 2.758106 2.830352 1.301958 2.461087 1.423417 3.570259 5.585407 4.246234 5.218697 5.091645 4.503813 6.199475 6.176512 6.697423 7.030406 5.589114 6.805411 7.288313 6.734924 7.600218 4.280898 2.379670 5.436927 3.425729 2.544656 0.000000 C12H13BIN6O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:.1968,2.1446,.9909;-1.6208,3.1399,1.8242;-1.1772,3.8916,.7776;-2.4696,3.2781,2.4859;-1.5657,4.8106,.351;-.7514,2.0791,1.9326;-.7862,1.3039,2.5889;-.0566,3.257,.2936;.5205,3.5247,-.4994;2.1776,-.9998,1.2076;3.0829,.4165,-.6172;3.1636,-.8659,.1164;1.3213,1.0792,.7089;3.9778,-1.7444,-.1595;-2.4879,-1.6139,.1118;-1.632,-.1486,-1.3291;-1.3275,-2.28,.8385;-.6606,-2.8126,.1459;-.7256,-1.5574,1.4076;-1.7357,-3.0208,1.5469;-3.3759,-.8331,1.0732;-4.1997,-.3244,.5526;-3.8126,-1.5379,1.8011;-2.8001,-.0829,1.6338;-3.2958,-2.6171,-.702;-4.1165,-2.1351,-1.252;-2.6642,-3.1602,-1.4186;-3.7344,-3.3555,-.0092;2.1868,-2.2529,1.9417;4.0421,.6043,-1.6924;2.1338,-3.2403,2.5423;4.788,.7936,-2.5558;1.2999,-.0882,1.5221;2.2189,1.356,-.3607; 0.2675038 0.1768754 0.1519717 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 34 MxSgA2= 34. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 34 MxSgA2= 34. 1 0.7964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N H N H C C C B O C I C H H H C H H H C H H H C C N N N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 14 14 -0.05377 0.00084 0.00115 -0.00041 -0.00042 0.06696 0.00022 0.06519 0.00038 0.03762 0.03621 -0.04177 0.04805 0.11413 -0.00003 0.00000 0.00005 -0.00000 -0.00002 -0.00001 -0.00026 0.00001 -0.00001 0.00001 0.00015 -0.00000 -0.00000 -0.00000 -0.02345 -0.02243 0.01547 0.01464 -0.03414 -0.03337 -60.45229 0.94356 1.28729 -1.81118 -1.87833 21.63665 0.98329 21.06297 1.68576 42.29236 40.70525 -46.95693 68.92614 -69.18573 -0.03005 0.00102 0.05702 -0.00301 -0.07981 -0.04907 -0.29036 0.02832 -0.03224 0.02766 0.16766 -0.00279 -0.00930 -0.01464 -26.35849 -25.21599 4.99789 4.72965 -11.03209 -10.78136 -21.57088 0.33669 0.45934 -0.64627 -0.67024 7.72049 0.35086 7.51579 0.60152 15.09097 14.52465 -16.75540 24.59456 -24.68719 -0.01072 0.00036 0.02035 -0.00107 -0.02848 -0.01751 -0.10361 0.01011 -0.01151 0.00987 0.05982 -0.00100 -0.00332 -0.00522 -9.40537 -8.99769 1.78337 1.68765 -3.93653 -3.84706 -20.16471 0.31474 0.42939 -0.60414 -0.62654 7.21721 0.32799 7.02585 0.56231 14.10721 13.57781 -15.66315 22.99129 -23.07788 -0.01002 0.00034 0.01902 -0.00100 -0.02662 -0.01637 -0.09685 0.00945 -0.01076 0.00923 0.05593 -0.00093 -0.00310 -0.00488 -8.79225 -8.41115 1.66712 1.57764 -3.67991 -3.59627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.011733 0.010539 0.016264 -0.000122 -0.001253 0.072604 0.006695 0.085654 -0.003785 0.046219 0.053241 -0.017636 0.002712 0.234975 0.001245 0.001925 0.001158 0.001424 0.001211 0.000845 0.000892 0.000801 0.000949 0.001592 0.000760 0.000600 0.000703 0.000596 -0.007384 0.001415 0.025063 0.018725 -0.012316 -0.020482 0.014840 -0.015379 -0.015786 0.000605 0.002374 -0.100045 -0.003800 -0.096948 -0.006486 -0.094651 -0.089378 0.040741 -0.006327 -0.402081 -0.000421 -0.000497 -0.000428 -0.000662 -0.000202 -0.000350 -0.000227 -0.000299 -0.000314 -0.000374 -0.000337 -0.000275 -0.000313 -0.000258 0.006778 -0.000377 -0.045480 -0.035723 0.026064 0.025781 -0.003107 0.004840 -0.000478 -0.000483 -0.001121 0.027441 -0.002895 0.011295 0.010272 0.048432 0.036138 -0.023105 0.003615 0.167106 -0.000824 -0.001427 -0.000731 -0.000762 -0.001009 -0.000495 -0.000665 -0.000503 -0.000635 -0.001218 -0.000424 -0.000325 -0.000390 -0.000338 0.000606 -0.001038 0.020418 0.016998 -0.013748 -0.005300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.003019 -0.010076 -0.008373 -0.003014 0.000711 -0.013353 0.005367 -0.008831 -0.001788 0.073404 0.073504 -0.031610 0.080014 0.445848 0.000009 0.001458 -0.000219 0.000010 -0.000275 -0.000132 -0.000363 -0.000275 -0.000238 -0.000758 -0.000003 -0.000009 0.000148 -0.000023 0.001443 -0.013686 0.029554 0.042639 -0.059124 -0.063004 -0.022586 0.022148 0.022217 -0.001149 -0.000188 0.148486 -0.005823 0.142726 -0.004983 0.163962 0.155116 -0.034240 0.092708 0.827751 0.000159 0.000970 -0.000586 -0.000430 -0.001346 -0.000579 0.000240 0.000388 -0.000048 0.000617 0.000041 0.000171 0.000023 -0.000057 -0.028449 -0.030598 0.088717 0.085355 -0.068055 -0.069176 0.001982 -0.007986 -0.007838 0.001570 -0.002982 -0.008437 -0.004182 -0.009696 0.001797 0.070470 0.068925 -0.023113 0.082419 0.427141 0.000025 -0.000130 -0.000146 -0.000266 -0.000289 -0.000058 0.000024 -0.000039 0.000011 0.000283 -0.000005 0.000001 -0.000018 -0.000009 -0.019356 -0.002043 0.044077 0.031219 -0.053966 -0.059392 0.7686 -0.0786 0.6349 -0.2675 0.862 0.4306 -0.5811 -0.5008 0.6415 -0.0307 0.0149 0.0158 -4.119 1.999 2.121 -1.47 0.713 0.757 -1.374 0.667 0.707 1 C 13 0.2873 0.9563 0.0537 -0.622 0.1436 0.7698 0.7284 -0.2546 0.6361 -0.0189 -0.0145 0.0334 -2.53 -1.952 4.482 -0.903 -0.696 1.599 -0.844 -0.651 1.495 2 C 13 -0.0914 0.875 0.4755 -0.5961 -0.4305 0.6777 0.7977 -0.2215 0.5609 -0.0192 -0.015 0.0342 -2.573 -2.018 4.591 -0.918 -0.72 1.638 -0.858 -0.673 1.531 3 C 13 0.7214 0.6844 -0.1054 0.3402 -0.2177 0.9148 -0.6032 0.6958 0.3899 -0.0028 -0.0013 0.0041 -1.501 -0.685 2.186 -0.536 -0.244 0.78 -0.501 -0.228 0.729 4 H 1 -0.1236 0.5043 0.8546 0.9838 -0.0506 0.1721 0.13 0.862 -0.4899 -0.0029 -0.0013 0.0042 -1.522 -0.705 2.228 -0.543 -0.252 0.795 -0.508 -0.235 0.743 5 H 1 0.4552 0.7563 -0.4698 -0.4677 0.6521 0.5966 0.7576 -0.0518 0.6506 -0.1028 -0.0982 0.201 -3.966 -3.787 7.753 -1.415 -1.351 2.767 -1.323 -1.263 2.586 6 N 14 -0.0154 0.7537 0.657 0.5717 -0.5324 0.6242 0.8203 0.3853 -0.4227 -0.0076 -0.0047 0.0122 -4.031 -2.487 6.518 -1.438 -0.887 2.326 -1.345 -0.83 2.174 7 H 1 -0.4754 0.5853 0.6568 0.3866 0.8096 -0.4417 0.7903 -0.044 0.6112 -0.1007 -0.0959 0.1965 -3.882 -3.698 7.58 -1.385 -1.319 2.705 -1.295 -1.233 2.528 8 N 14 0.4994 0.8648 0.0529 0.8094 -0.4875 0.3274 -0.3089 0.1207 0.9434 -0.0074 -0.0047 0.0121 -3.953 -2.52 6.474 -1.411 -0.899 2.31 -1.319 -0.841 2.159 9 H 1 -0.3685 0.9292 -0.029 -0.6382 -0.2301 0.7347 0.676 0.2892 0.6778 -0.126 -0.1161 0.242 -16.903 -15.575 32.478 -6.031 -5.558 11.589 -5.638 -5.195 10.833 10 C 13 -0.2466 0.9532 -0.1746 -0.6772 -0.0406 0.7347 0.6933 0.2995 0.6555 -0.121 -0.1106 0.2317 -16.24 -14.847 31.087 -5.795 -5.298 11.093 -5.417 -4.953 10.37 11 C 13 0.6616 0.334 0.6714 -0.6662 -0.1494 0.7307 -0.3443 0.9307 -0.1237 -0.0683 0.0128 0.0555 -9.171 1.722 7.448 -3.272 0.615 2.658 -3.059 0.574 2.485 12 C 13 -0.6524 -0.1146 0.7492 -0.4765 0.8307 -0.2879 0.5894 0.5448 0.5965 -0.0897 -0.0808 0.1705 -15.36 -13.831 29.19 -5.481 -4.935 10.416 -5.123 -4.613 9.737 13 B 11 -0.3371 0.9298 -0.1478 -0.6549 -0.1188 0.7463 0.6763 0.3484 0.649 -0.6317 -0.6273 1.259 45.706 45.394 -91.1 16.309 16.198 -32.507 15.246 15.142 -30.388 14 O 17 -0.076 -0.0571 0.9955 -0.0106 0.9984 0.0564 0.9971 0.0062 0.0765 -8.0E-4 -4.0E-4 0.0013 -0.112 -0.056 0.169 -0.04 -0.02 0.06 -0.037 -0.019 0.056 15 C 13 -0.3727 0.4488 0.8122 -0.2315 0.8026 -0.5497 0.8986 0.3929 0.1953 -0.0019 -8.0E-4 0.0028 -0.209 -0.089 0.298 -0.075 -0.032 0.106 -0.07 -0.03 0.099 16 I 127 0.2817 0.3523 0.8925 -0.0067 0.9308 -0.3654 0.9595 -0.0969 -0.2646 -0.001 -4.0E-4 0.0013 -0.131 -0.05 0.18 -0.047 -0.018 0.064 -0.044 -0.017 0.06 17 C 13 0.1383 0.5801 0.8027 -0.1321 0.8141 -0.5656 0.9815 0.0278 -0.1892 -0.001 -5.0E-4 0.0015 -0.549 -0.255 0.804 -0.196 -0.091 0.287 -0.183 -0.085 0.268 18 H 1 0.4216 0.2403 0.8744 -0.0465 0.9687 -0.2438 0.9056 -0.0621 -0.4196 -0.0017 -1.0E-4 0.0019 -0.927 -0.062 0.989 -0.331 -0.022 0.353 -0.309 -0.021 0.33 19 H 1 0.3512 0.2535 0.9013 -0.0213 0.9646 -0.263 0.9361 -0.0731 -0.3441 -7.0E-4 -3.0E-4 0.0011 -0.393 -0.177 0.57 -0.14 -0.063 0.203 -0.131 -0.059 0.19 20 H 1 -0.1855 -0.1849 0.9651 0.2389 0.9442 0.2268 0.9532 -0.2727 0.1309 -7.0E-4 -3.0E-4 0.001 -0.096 -0.042 0.138 -0.034 -0.015 0.049 -0.032 -0.014 0.046 21 C 13 -0.2858 -0.1323 0.9491 0.1678 0.9682 0.1855 0.9435 -0.2123 0.2545 -6.0E-4 -4.0E-4 0.001 -0.328 -0.189 0.516 -0.117 -0.067 0.184 -0.109 -0.063 0.172 22 H 1 0.0286 -0.0124 0.9995 0.1793 0.9838 0.007 0.9834 -0.179 -0.0304 -6.0E-4 -4.0E-4 0.001 -0.34 -0.191 0.53 -0.121 -0.068 0.189 -0.113 -0.064 0.177 23 H 1 -0.2687 -0.3908 0.8804 0.194 0.8733 0.4468 0.9435 -0.2909 0.1588 -0.0015 -4.0E-4 0.0019 -0.817 -0.212 1.029 -0.292 -0.076 0.367 -0.273 -0.071 0.343 24 H 1 -0.0342 0.0597 0.9976 0.005 0.9982 -0.0596 0.9994 -0.003 0.0344 -4.0E-4 -3.0E-4 8.0E-4 -0.057 -0.045 0.102 -0.02 -0.016 0.036 -0.019 -0.015 0.034 25 C 13 -0.1768 -0.027 0.9839 0.0042 0.9996 0.0282 0.9842 -0.0091 0.1766 -4.0E-4 -3.0E-4 6.0E-4 -0.19 -0.147 0.337 -0.068 -0.052 0.12 -0.063 -0.049 0.112 26 H 1 -0.0615 0.3078 0.9495 -0.1277 0.941 -0.3134 0.9899 0.1405 0.0186 -4.0E-4 -3.0E-4 7.0E-4 -0.212 -0.175 0.386 -0.076 -0.062 0.138 -0.071 -0.058 0.129 27 H 1 0.0632 0.1213 0.9906 0.0191 0.9923 -0.1227 0.9978 -0.0267 -0.0604 -3.0E-4 -3.0E-4 6.0E-4 -0.183 -0.137 0.32 -0.065 -0.049 0.114 -0.061 -0.046 0.107 28 H 1 0.6722 0.2884 0.6819 -0.5525 0.8085 0.2027 -0.4929 -0.513 0.7028 -0.0356 9.0E-4 0.0347 -4.781 0.126 4.654 -1.706 0.045 1.661 -1.595 0.042 1.553 29 C 13 0.6861 0.318 0.6544 -0.0332 0.9122 -0.4084 0.7268 -0.2585 -0.6364 -0.0341 0.001 0.0331 -4.577 0.139 4.438 -1.633 0.05 1.584 -1.527 0.046 1.48 30 C 13 -0.4275 -0.5977 0.6782 -0.6022 0.7478 0.2795 0.6742 0.2889 0.6797 -0.0744 -0.0528 0.1272 -2.868 -2.037 4.904 -1.023 -0.727 1.75 -0.957 -0.679 1.636 31 N 14 0.7276 -0.3738 -0.5752 0.0633 0.8715 -0.4863 0.6831 0.3174 0.6577 -0.0707 -0.05 0.1207 -2.726 -1.93 4.656 -0.973 -0.689 1.661 -0.909 -0.644 1.553 32 N 14 0.6281 0.4709 0.6195 -0.6044 -0.2062 0.7695 -0.4901 0.8577 -0.1551 -0.1238 0.0542 0.0696 -4.774 2.089 2.685 -1.703 0.745 0.958 -1.592 0.697 0.896 33 N 14 -2.37345487e+00 5.88728497e+00 -6.67065583e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 1 1 7 1 7 1 6 6 6 5 8 6 53 6 1 1 1 6 1 1 1 6 1 1 1 6 6 7 7 7 7 -0.096839743 0.049069466 -0.092751329 -0.008189133 -0.006183302 -0.027873073 -0.028511957 0.000593555 -0.002055850 0.001028215 -0.001153665 0.001215824 0.001101304 -0.001223415 0.001076347 0.022761970 -0.003757240 0.103407958 -0.000082867 -0.006415122 -0.013079237 0.103912842 -0.024545796 0.009017715 -0.014883108 -0.002990073 0.003615447 0.009456364 0.003496835 -0.010042866 -0.008884444 0.004377064 0.009081261 -0.006497221 -0.017327113 -0.001196257 0.010980928 -0.027741940 0.015343111 0.007270136 0.019360377 0.002552768 -0.000482605 -0.001422403 0.000326603 -0.000888273 0.000711551 -0.000054180 0.000046176 0.000779346 -0.000285382 0.000069565 0.000392148 -0.000132107 0.001291633 -0.000587679 -0.000315316 -0.000091906 -0.000589910 -0.000096113 0.002189568 0.000114024 -0.000442720 -0.000321608 0.000278540 -0.000294587 0.000244256 0.000131501 0.000296002 -0.000662697 -0.000642572 0.000946102 0.000179602 0.000733273 -0.000055038 -0.000059912 -0.000148786 -0.000327986 -0.000071237 0.000437332 0.000030695 -0.000097883 -0.000332647 0.000308358 0.000624677 0.000414266 -0.001018189 -0.000077625 0.000817729 0.000060104 -0.001621262 0.001968694 0.002549008 0.002354391 0.000988707 -0.001975979 -0.002027015 0.004740825 0.004398757 0.006778869 0.005656429 -0.002229852 0.103912842 0.021628660 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7850 0.7794 0.7815 0.7807 0.7803 0.7803 0.7802 0.7800 0.7795 0.7793 0.7790 0.7788 0.7790 0.7782 0.7792 0.7783 0.7781 0.7782 0.7782 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7784 0.7784 0.7784 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 0.7783 open 1 1 1 -1190.52054883367 -1190.52054934312 -0.000000509448 -1190.52054937976 -0.000000036637 -1190.52054938190 -0.000000002142 -1190.52054938276 -0.000000000865 -1190.52054938285 -0.000000000090 -1190.52054938291 -0.000000000054 -1190.52054938290 0.000000000006 -1190.52054938 8 0.7783 9.973578428724e+02 -6.340850305486e+03 2.334848378941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572545486 LenY= 1572390596 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. 0.7783 (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 32 33 34 C C C H H N H N H C C C B O C I C H H H C H H H C H H H C C N N N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 14 14 -0.02207 -0.00007 -0.00019 -0.00019 -0.00018 0.01109 -0.00058 0.01115 -0.00059 0.03835 0.03661 -0.04166 0.03261 0.12371 -0.00014 0.00000 -0.00041 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00031 0.00000 0.00001 0.00002 -0.02568 -0.02430 0.01729 0.01626 -0.02752 -0.02847 -24.81582 -0.07400 -0.21197 -0.84826 -0.81240 3.58474 -2.61270 3.60333 -2.63668 43.11555 41.15601 -46.83769 46.77833 -74.99323 -0.16185 0.00374 -0.45536 0.10989 -0.02978 -0.03961 0.02199 0.00283 -0.03488 -0.01265 0.34445 0.00163 0.02429 0.10368 -28.87123 -27.31955 5.58705 5.25314 -8.89182 -9.19740 -8.85490 -0.02640 -0.07564 -0.30268 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-0.000924 0.001242 -0.008042 0.000556 -0.003057 -0.000200 -0.071939 -0.064590 0.016923 -0.029396 -0.346084 -0.000378 -0.001752 -0.000391 0.000029 -0.000340 -0.000138 -0.000443 -0.000370 -0.000272 -0.000506 -0.000082 -0.000213 -0.000080 -0.000106 0.020733 -0.003577 -0.050762 -0.024874 0.004809 0.013473 -0.003365 0.000713 0.000292 -0.000069 -0.000759 0.006155 0.000767 0.004552 0.000985 0.034948 0.033306 -0.018081 0.014586 0.155761 -0.000924 -0.000697 -0.000945 -0.001515 -0.001667 -0.000776 -0.000612 -0.000452 -0.000403 -0.000792 -0.000505 -0.000334 -0.000405 -0.000367 -0.004483 0.005236 0.023508 0.011259 -0.004756 -0.010165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.013682 0.004665 0.004444 -0.000542 -0.001128 0.033723 0.000048 0.034523 0.000483 0.102685 0.100212 -0.034522 0.063313 0.542307 0.000608 0.001251 0.000779 0.001672 0.001081 0.000792 0.000350 0.000159 0.000300 0.000371 0.000511 0.000317 0.000506 0.000402 -0.006924 -0.004770 0.047920 0.048465 -0.027917 -0.035610 -0.014177 0.006527 0.006218 -0.001342 0.000530 0.041668 -0.001423 0.041842 -0.002161 0.165796 0.154644 -0.028785 0.093906 0.852077 0.000248 0.002888 -0.000443 0.000354 -0.001397 -0.000334 -0.000167 -0.000034 -0.000251 -0.000516 0.000193 0.000224 0.000341 0.000057 -0.018923 -0.032449 0.088053 0.090154 -0.032187 -0.038341 -0.011141 0.006341 0.006067 0.000556 -0.000706 0.039130 -0.002411 0.039977 -0.002033 0.095660 0.093945 -0.006221 0.069083 0.526287 0.000260 0.001069 -0.000345 0.000062 -0.000860 -0.000266 -0.000043 0.000022 -0.000082 -0.000039 0.000053 0.000060 0.000194 0.000011 -0.027255 -0.016473 0.058396 0.051757 -0.022553 -0.033209 0.6011 0.5066 0.6181 -0.3625 -0.5164 0.7758 0.7122 -0.6904 -0.1267 -0.0263 0.0107 0.0156 -3.527 1.432 2.095 -1.259 0.511 0.747 -1.177 0.478 0.699 1 C 13 -0.2228 -0.6495 0.727 0.7796 -0.5665 -0.2672 0.5854 0.5072 0.6326 -0.007 -0.0049 0.0118 -0.933 -0.656 1.588 -0.333 -0.234 0.567 -0.311 -0.219 0.53 2 C 13 -0.4403 -0.4402 0.7825 -0.7011 0.7131 0.0067 0.5609 0.5456 0.6226 -0.0066 -0.0046 0.0112 -0.888 -0.616 1.504 -0.317 -0.22 0.537 -0.296 -0.206 0.502 3 C 13 -0.1422 0.8144 -0.5627 0.5898 0.5262 0.6125 0.7949 -0.2447 -0.5552 -0.0012 -9.0E-4 0.0021 -0.647 -0.472 1.119 -0.231 -0.168 0.399 -0.216 -0.157 0.373 4 H 1 0.7352 0.1491 -0.6613 0.5181 0.5055 0.69 -0.4371 0.8499 -0.2944 -0.0012 -9.0E-4 0.0021 -0.634 -0.469 1.103 -0.226 -0.167 0.394 -0.212 -0.156 0.368 5 H 1 0.1221 0.7066 -0.697 0.805 -0.4813 -0.347 0.5806 0.5187 0.6276 -0.0408 -0.0362 0.077 -1.574 -1.398 2.972 -0.562 -0.499 1.06 -0.525 -0.466 0.991 6 N 14 0.6581 0.4515 0.6026 0.7167 -0.6207 -0.3178 -0.2306 -0.641 0.7321 -0.0026 -7.0E-4 0.0033 -1.383 -0.391 1.775 -0.494 -0.14 0.633 -0.461 -0.131 0.592 7 H 1 -0.5227 -0.3446 0.7798 -0.6394 0.7634 -0.0912 0.5639 0.5463 0.6194 -0.0412 -0.0367 0.0779 -1.587 -1.417 3.005 -0.566 -0.506 1.072 -0.53 -0.473 1.002 8 N 14 0.6564 0.4097 0.6334 -0.614 0.778 0.133 -0.4383 -0.4763 0.7623 -0.0026 -9.0E-4 0.0035 -1.371 -0.496 1.867 -0.489 -0.177 0.666 -0.457 -0.165 0.623 9 H 1 -0.6676 0.698 0.2589 -0.3506 -0.6016 0.7178 0.6568 0.3884 0.6464 -0.1347 -0.1262 0.2609 -18.071 -16.938 35.009 -6.448 -6.044 12.492 -6.028 -5.65 11.678 10 C 13 -0.6501 0.7344 0.1951 -0.3955 -0.5462 0.7384 0.6488 0.4028 0.6455 -0.1283 -0.119 0.2474 -17.222 -15.972 33.194 -6.145 -5.699 11.844 -5.745 -5.328 11.072 11 C 13 0.6402 0.3933 0.6599 -0.3787 -0.5858 0.7165 -0.6684 0.7086 0.2262 -0.0497 0.0022 0.0475 -6.671 0.298 6.374 -2.381 0.106 2.274 -2.225 0.099 2.126 12 C 13 -0.3936 -0.5217 0.7569 -0.6733 0.7242 0.149 0.6258 0.451 0.6363 -0.0819 -0.0741 0.1559 -14.016 -12.679 26.695 -5.001 -4.524 9.525 -4.675 -4.229 8.904 13 B 11 -0.6607 0.7175 0.2208 -0.3693 -0.5668 0.7365 0.6536 0.405 0.6394 -0.6835 -0.6766 1.36 49.454 48.956 -98.41 17.646 17.469 -35.115 16.496 16.33 -32.826 14 O 17 -0.0021 -0.3701 0.929 -0.3405 0.8738 0.3473 0.9402 0.3156 0.1278 -0.001 -5.0E-4 0.0015 -0.138 -0.069 0.207 -0.049 -0.025 0.074 -0.046 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3.52923976e+00 1.62890407e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0590 8.9704 4.1403 15.5894 -171.0003 -126.5469 -150.1676 6.0959 1.5090 15.8916 -21.7620 22.6914 -0.9293 6.0959 1.5090 15.8916 -294.3919 149.6735 -40.7385 -122.1157 20.4448 68.3585 -101.0158 36.6210 -49.3023 18.2414 -5993.3345 -2879.4248 -1771.6010 58.6478 456.3833 18.3229 151.7835 126.4045 155.7920 -1461.4236 -1370.0677 -888.0336 138.6968 -78.3993 -19.6904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1190.5205494 0.778337 0. 0.750568 9.228E-9 1.388E-6 -4.1539923,10.5752898,-6.4212975,-18.1100696,0.5126402,-4.6290993 C01 [X(C12H13B1I1N6O1)] 2.3949099 5.6411594 0.2440428 -0.000004320 0.000000632 0.000001839 0.000000382 -0.000000839 -0.000002920 -0.000001261 0.000000645 -0.000001411 0.000000643 -0.000000164 -0.000001006 0.000000051 0.000000236 -0.000001321 -0.000000288 0.000003329 -0.000001530 0.000001960 -0.000003344 -0.000000593 0.000002295 -0.000002141 -0.000002075 -0.000000626 0.000002107 -0.000001127 -0.000000035 0.000000798 -0.000000174 0.000001426 -0.000001510 -0.000000275 0.000000097 0.000002167 0.000000770 -0.000000308 0.000000299 0.000002609 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AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-1.3053,2.4063,-.2416;-.2268,4.3499,-.4608;-.9268,4.3916,.7077;.4206,5.0866,-.9252;-1.0063,5.1713,1.4581;-.4863,3.1208,-1.0219;-.1152,2.7344,-1.8856;-1.5831,3.1866,.8081;-2.1804,2.8606,1.5635;-1.5471,-.9972,-1.73;-2.9339,-.8995,.3248;-2.425,-1.7256,-.7922;-1.7682,.9191,-.4718;-2.7056,-2.9147,-.9268;2.8884,.2813,-.3027;1.5035,.5757,1.4152;2.156,-.5453,-1.351;1.8584,-1.5298,-.9633;1.256,-.0369,-1.7248;2.8356,-.7125,-2.2039;3.2486,1.6642,-.8322;3.7516,2.2785,-.0719;3.935,1.5463,-1.6879;2.3586,2.2043,-1.1856;4.1147,-.4458,.2348;4.6292,.1351,1.0135;3.8541,-1.4309,.646;4.8205,-.6024,-.5988;-.9895,-1.7661,-2.8287;-3.8149,-1.5661,1.2688;-.4982,-2.3363,-3.7073;-4.5194,-2.0587,2.0425;-1.2284,.2618,-1.6125;-2.638,.3556,.504; Gaussian 16 GINC-BERON203 GRUFOR coments ES64L-G16RevC.02 96 C1[X(C12H13BIN6O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-1.3053,2.4063,-.2416;-.2268,4.3499,-.4608;-.9268,4.3916,.7077;.4206,5.0866,-.9252;-1.0063,5.1713,1.4581;-.4863,3.1208,-1.0219;-.1152,2.7344,-1.8856;-1.5831,3.1866,.8081;-2.1804,2.8606,1.5635;-1.5471,-.9972,-1.73;-2.9339,-.8995,.3248;-2.425,-1.7256,-.7922;-1.7682,.9191,-.4718;-2.7056,-2.9147,-.9268;2.8884,.2813,-.3027;1.5035,.5757,1.4152;2.156,-.5453,-1.351;1.8584,-1.5298,-.9633;1.256,-.0369,-1.7248;2.8356,-.7125,-2.2039;3.2486,1.6642,-.8322;3.7516,2.2785,-.0719;3.935,1.5463,-1.6879;2.3586,2.2043,-1.1856;4.1147,-.4458,.2348;4.6292,.1351,1.0135;3.8541,-1.4309,.646;4.8205,-.6024,-.5988;-.9895,-1.7661,-2.8287;-3.8149,-1.5661,1.2688;-.4982,-2.3363,-3.7073;-4.5194,-2.0587,2.0425;-1.2284,.2618,-1.6125;-2.638,.3556,.504; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_a_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 15 15 15 17 17 17 19 21 21 21 25 25 25 29 30 6 8 13 3 4 6 5 8 7 24 9 12 29 33 12 30 34 14 33 34 16 17 21 25 18 19 20 33 22 23 24 26 27 28 31 32 1.3379 1.3371 1.5745 1.3628 1.0851 1.3759 1.0851 1.3757 1.0163 2.625 1.0167 1.4768 1.4523 1.304 1.4796 1.453 1.302 1.2291 1.423 1.4234 2.2262 1.5227 1.524 1.5236 1.0991 1.0992 1.1033 2.5048 1.0993 1.1034 1.0994 1.0993 1.0989 1.1034 1.1569 1.1566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 29 12 12 30 10 10 11 1 1 33 16 16 16 17 17 21 15 15 15 18 18 19 17 15 15 15 22 22 23 7 15 15 15 26 26 27 10 10 13 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 21 21 21 21 21 21 24 25 25 25 25 25 25 33 33 33 34 8 13 13 4 6 6 5 8 8 2 7 7 24 3 9 9 29 33 33 30 34 34 11 14 14 33 34 34 17 21 25 21 25 25 18 19 20 19 20 20 33 22 23 24 23 24 24 21 26 27 28 27 28 28 13 19 19 13 105.8705 126.8026 127.2207 130.7433 106.2679 122.9887 130.7339 106.3129 122.9532 110.7692 121.0748 128.1218 101.2037 110.7721 121.2148 127.9767 116.5834 124.353 119.0457 116.2877 124.3278 119.3839 114.1128 122.911 122.976 116.2331 116.9597 126.7596 107.6888 107.1654 106.953 111.5388 111.7752 111.4266 111.9412 112.136 108.552 108.2115 107.6849 108.1545 148.4345 112.0236 108.6362 111.4773 108.1462 108.5554 107.864 161.4087 111.9893 111.6496 108.4263 108.6371 108.109 107.8866 115.1849 97.0799 117.8577 115.2293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 10 11 10 11 29 30 29 30 31 32 31 32 15 14 15 14 -1 -1 -2 -2 177.3503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1889 181.7489 179.9925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 29 29 33 33 12 12 29 29 30 30 34 34 12 30 1 1 34 34 1 33 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 18 20 17 17 15 22 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 19 19 21 21 21 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 24 12 12 12 12 33 33 33 33 12 12 12 12 34 34 33 33 33 33 34 34 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 33 33 24 24 24 2 7 2 7 3 9 3 9 33 34 33 34 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 19 13 19 10 14 10 14 13 13 10 19 10 19 11 11 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 33 33 10 13 7 7 7 0.8417 178.8792 -175.6101 2.4274 -0.856 -178.8274 175.5762 -2.3952 1.7161 179.3802 -173.9967 3.6675 -0.0661 179.8641 -179.9522 -0.0219 -0.5142 -178.3775 179.5888 1.7254 0.5518 178.3508 -179.5112 -1.7122 -104.7013 72.966 94.5817 178.4804 -1.3748 0.0377 -179.8174 1.3453 126.7069 -177.0616 -51.7001 179.3514 -0.7937 -0.929 178.926 0.2484 179.9599 175.1942 61.4541 -2.2069 -115.947 -175.9702 1.4143 -60.4577 61.3864 -179.1855 -177.7745 -55.9304 63.4977 56.7344 178.5785 -61.9934 60.6862 -179.9099 -61.1867 178.319 -62.2771 56.4461 -55.997 63.4069 -177.8699 -60.661 61.4178 -179.8611 -178.2956 -56.2167 62.5043 56.1514 178.2303 -63.0487 -97.1588 26.793 143.1804 -51.8574 71.5551 -7.8639 -131.722 111.3194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00035 0.00081 0.00150 0.00225 0.00361 0.00413 0.00423 0.00654 0.00785 0.00868 0.00885 0.00967 0.01075 0.01315 0.01442 0.01650 0.02017 0.02243 0.02492 0.02874 0.03011 0.03310 0.03589 0.03718 0.04144 0.04199 0.04392 0.04537 0.04611 0.04753 0.05536 0.05889 0.06349 0.06801 0.07074 0.07525 0.07789 0.08101 0.08378 0.08988 0.09414 0.09812 0.10288 0.10626 0.10989 0.11106 0.11979 0.12373 0.12639 0.12891 0.13713 0.14707 0.15171 0.16341 0.17823 0.17994 0.18316 0.20478 0.21019 0.21427 0.23462 0.24204 0.25312 0.26244 0.27137 0.28905 0.29301 0.31250 0.32254 0.32691 0.33783 0.33804 0.33985 0.34750 0.34839 0.34896 0.34963 0.35336 0.35844 0.36307 0.37138 0.38502 0.38628 0.38879 0.42408 0.45823 0.46420 0.47190 0.49383 0.53565 0.59874 0.66986 0.76615 1.29654 1.30027 Angle between quadratic step and forces= 86.21 degrees. 1 2 3 0.00782646 0.00004065 0.00000001 0.00003216 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.52836 2.52682 2.97537 2.57524 2.05056 2.59998 2.05058 2.59978 1.92056 4.96061 1.92121 2.79069 2.74452 2.46417 2.79602 2.74583 2.46034 2.32274 2.68902 2.68987 4.20682 2.87743 2.87991 2.87923 2.07706 2.07714 2.08491 4.73340 2.07733 2.08504 2.07758 2.07736 2.07656 2.08520 2.18624 2.18565 1.84779 2.21312 2.22042 2.28190 1.85473 2.14656 2.28174 1.85551 2.14594 1.93329 2.11315 2.23615 1.76634 1.93334 2.11560 2.23361 2.03476 2.17037 2.07774 2.02960 2.16993 2.08364 1.99164 2.14520 2.14634 2.02865 2.04133 2.21237 1.87952 1.87039 1.86668 1.94672 1.95084 1.94476 1.95374 1.95714 1.89459 1.88865 1.87946 1.88765 2.59067 1.95518 1.89606 1.94565 1.88751 1.89465 1.88258 2.81711 1.95458 1.94865 1.89240 1.89608 1.88686 1.88298 2.01036 1.69436 2.05700 2.01113 3.09535 3.17980 3.17212 3.14146 0.01469 3.12203 -3.06497 0.04237 -0.01494 -3.12113 3.06438 -0.04180 0.02995 3.13078 -3.03682 0.06401 -0.00115 3.13922 -3.14076 -0.00038 -0.00897 -3.11328 3.13442 0.03011 0.00963 3.11281 -3.13306 -0.02988 -1.82738 1.27350 1.65076 3.11507 -0.02399 0.00066 -3.13841 0.02348 2.21145 -3.09031 -0.90234 3.13027 -0.01385 -0.01621 3.12285 0.00434 3.14089 3.05772 1.07258 -0.03852 -2.02366 -3.07126 0.02468 -1.05519 1.07139 -3.12738 -3.10275 -0.97617 1.10824 0.99020 3.11678 -1.08199 1.05917 -3.14002 -1.06791 3.11225 -1.08694 0.98517 -0.97733 1.10666 -3.10442 -1.05873 1.07194 -3.13917 -3.11184 -0.98117 1.09091 0.98003 3.11071 -1.10041 -1.69574 0.46763 2.49897 -0.90508 1.24887 -0.13725 -2.29898 1.94289 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00008 -0.00000 0.00000 -0.00000 0.00007 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00000 0.00031 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00318 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00012 0.00012 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00824 -0.00002 0.00008 -0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00021 -0.00009 -0.00003 -0.00003 -0.00010 0.00002 0.00007 0.00005 -0.00005 -0.00003 0.00002 0.00010 0.00003 -0.00007 0.00130 0.00000 -0.00004 0.00007 0.00001 0.00006 -0.00010 -0.00204 0.00002 0.00001 -0.00006 0.00002 0.00000 -0.00000 0.00008 0.00014 0.00013 0.00005 -0.00008 -0.00003 -0.00010 0.00003 0.00022 -0.00058 0.00016 -0.00064 -0.00016 -0.00028 -0.00011 -0.00023 0.00036 0.00064 0.00029 0.00057 0.00011 0.00015 0.00005 0.00009 -0.00020 0.00068 -0.00025 0.00062 0.00004 0.00018 0.00008 0.00021 -0.00299 -0.00394 -0.02339 -0.00042 -0.00028 -0.00042 -0.00027 -0.00009 0.00020 -0.00008 0.00021 0.00035 0.00020 0.00039 0.00024 0.00014 0.00018 0.00105 0.00071 0.00074 0.00039 -0.00108 -0.00076 0.00013 0.00021 0.00011 0.00016 0.00024 0.00015 0.00003 0.00011 0.00002 0.00016 0.00015 0.00004 0.00012 0.00011 0.00000 0.00027 0.00026 0.00015 -0.00002 0.00003 0.00000 0.00003 0.00008 0.00005 -0.00008 -0.00004 -0.00006 -0.00868 -0.00868 -0.00863 -0.00153 -0.00126 0.01621 0.01612 0.01613 -0.00003 0.00000 -0.00001 0.00002 -0.00000 -0.00008 -0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00000 0.00031 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00317 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00012 0.00012 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00826 -0.00002 0.00008 -0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00020 -0.00009 -0.00003 -0.00002 -0.00010 0.00001 0.00008 0.00005 -0.00004 -0.00004 0.00002 0.00011 0.00003 -0.00007 0.00130 0.00001 -0.00004 0.00005 0.00001 0.00006 -0.00010 -0.00207 0.00002 0.00001 -0.00006 0.00002 0.00000 -0.00000 0.00008 0.00014 0.00013 0.00005 -0.00008 -0.00003 -0.00010 0.00003 0.00022 -0.00058 0.00016 -0.00064 -0.00016 -0.00028 -0.00011 -0.00023 0.00037 0.00064 0.00030 0.00057 0.00011 0.00015 0.00005 0.00009 -0.00020 0.00067 -0.00025 0.00062 0.00004 0.00018 0.00008 0.00021 -0.00297 -0.00392 -0.02339 -0.00043 -0.00028 -0.00042 -0.00027 -0.00009 0.00020 -0.00008 0.00021 0.00035 0.00020 0.00039 0.00024 0.00014 0.00018 0.00105 0.00070 0.00074 0.00039 -0.00107 -0.00076 0.00013 0.00020 0.00011 0.00016 0.00024 0.00015 0.00003 0.00011 0.00001 0.00016 0.00015 0.00003 0.00012 0.00011 -0.00001 0.00027 0.00026 0.00014 -0.00002 0.00003 0.00000 0.00003 0.00008 0.00005 -0.00008 -0.00003 -0.00006 -0.00868 -0.00869 -0.00863 -0.00153 -0.00127 0.01621 0.01612 0.01613 2.52832 2.52682 2.97536 2.57525 2.05056 2.59990 2.05058 2.59979 1.92055 4.96068 1.92120 2.79067 2.74452 2.46418 2.79602 2.74583 2.46036 2.32276 2.68905 2.68986 4.20713 2.87738 2.87989 2.87920 2.07706 2.07714 2.08489 4.73023 2.07733 2.08503 2.07759 2.07736 2.07656 2.08520 2.18624 2.18565 1.84779 2.21300 2.22054 2.28188 1.85474 2.14656 2.28175 1.85550 2.14594 1.93330 2.11310 2.23616 1.77459 1.93332 2.11567 2.23356 2.03480 2.17035 2.07772 2.02959 2.16994 2.08364 1.99164 2.14520 2.14634 2.02855 2.04154 2.21228 1.87950 1.87037 1.86658 1.94673 1.95093 1.94481 1.95370 1.95710 1.89461 1.88876 1.87948 1.88758 2.59197 1.95519 1.89602 1.94570 1.88752 1.89471 1.88248 2.81505 1.95461 1.94867 1.89234 1.89609 1.88686 1.88298 2.01043 1.69451 2.05713 2.01118 3.09527 3.17977 3.17202 3.14149 0.01491 3.12145 -3.06481 0.04173 -0.01510 -3.12141 3.06427 -0.04204 0.03032 3.13142 -3.03652 0.06458 -0.00105 3.13937 -3.14071 -0.00029 -0.00917 -3.11260 3.13416 0.03073 0.00967 3.11298 -3.13298 -0.02967 -1.83035 1.26958 1.62737 3.11464 -0.02427 0.00024 -3.13867 0.02339 2.21165 -3.09039 -0.90213 3.13062 -0.01365 -0.01583 3.12309 0.00448 3.14108 3.05876 1.07328 -0.03778 -2.02327 -3.07233 0.02392 -1.05506 1.07160 -3.12727 -3.10259 -0.97593 1.10839 0.99023 3.11689 -1.08198 1.05933 -3.13987 -1.06788 3.11237 -1.08683 0.98516 -0.97706 1.10692 -3.10427 -1.05876 1.07197 -3.13917 -3.11182 -0.98109 1.09096 0.97994 3.11067 -1.10047 -1.70442 0.45894 2.49034 -0.90662 1.24760 -0.12104 -2.28286 1.95902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.036595 0.007835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544869e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 15 15 15 17 17 17 19 21 21 21 25 25 25 29 30 6 8 13 3 4 6 5 8 7 24 9 12 29 33 12 30 34 14 33 34 16 17 21 25 18 19 20 33 22 23 24 26 27 28 31 32 1.3379 1.3371 1.5745 1.3628 1.0851 1.3759 1.0851 1.3757 1.0163 2.625 1.0167 1.4768 1.4523 1.304 1.4796 1.453 1.302 1.2291 1.423 1.4234 2.2262 1.5227 1.524 1.5236 1.0991 1.0992 1.1033 2.5048 1.0993 1.1034 1.0994 1.0993 1.0989 1.1034 1.1569 1.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 29 12 12 30 10 10 11 1 1 33 16 16 16 17 17 21 15 15 15 18 18 19 17 15 15 15 22 22 23 7 15 15 15 26 26 27 10 10 13 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 21 21 21 21 21 21 24 25 25 25 25 25 25 33 33 33 34 8 13 13 4 6 6 5 8 8 2 7 7 24 3 9 9 29 33 33 30 34 34 11 14 14 33 34 34 17 21 25 21 25 25 18 19 20 19 20 20 33 22 23 24 23 24 24 21 26 27 28 27 28 28 13 19 19 13 105.8705 126.8026 127.2207 130.7433 106.2679 122.9887 130.7339 106.3129 122.9532 110.7692 121.0748 128.1218 101.2037 110.7721 121.2148 127.9767 116.5834 124.353 119.0457 116.2877 124.3278 119.3839 114.1128 122.911 122.976 116.2331 116.9597 126.7596 107.6888 107.1654 106.953 111.5388 111.7752 111.4266 111.9412 112.136 108.552 108.2115 107.6849 108.1545 148.4345 112.0236 108.6362 111.4773 108.1462 108.5554 107.864 161.4087 111.9893 111.6496 108.4263 108.6371 108.109 107.8866 115.1849 97.0799 117.8577 115.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 10 11 10 29 30 29 31 32 31 15 14 15 -1 -1 -2 177.3503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.1889 181.7489 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 29 29 33 33 12 12 29 29 30 30 34 34 12 30 1 1 34 34 1 33 16 16 16 21 21 21 25 25 25 16 16 16 17 17 17 25 25 25 16 16 16 17 17 17 21 21 21 15 18 20 17 17 15 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 19 19 21 21 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 7 7 24 12 12 12 12 33 33 33 33 12 12 12 12 34 34 33 33 33 33 34 34 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 33 33 24 24 2 7 2 7 3 9 3 9 33 34 33 34 5 8 5 8 1 7 1 7 1 9 1 9 24 24 21 11 14 11 14 13 19 13 19 10 14 10 14 13 13 10 19 10 19 11 11 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 33 33 10 13 7 7 0.8417 178.8792 -175.6101 2.4274 -0.856 -178.8274 175.5762 -2.3952 1.7161 179.3802 -173.9967 3.6675 -0.0661 179.8641 -179.9522 -0.0219 -0.5142 -178.3775 179.5888 1.7254 0.5518 178.3508 -179.5112 -1.7122 -104.7013 72.966 94.5817 178.4804 -1.3748 0.0377 -179.8174 1.3453 126.7069 -177.0616 -51.7001 179.3514 -0.7937 -0.929 178.926 0.2484 179.9599 175.1942 61.4541 -2.2069 -115.947 -175.9702 1.4143 -60.4577 61.3864 -179.1855 -177.7745 -55.9304 63.4977 56.7344 178.5785 -61.9934 60.6862 -179.9099 -61.1867 178.319 -62.2771 56.4461 -55.997 63.4069 -177.8699 -60.661 61.4178 -179.8611 -178.2956 -56.2167 62.5043 56.1514 178.2303 -63.0487 -97.1588 26.793 143.1804 -51.8574 71.5551 -7.8639 -131.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 393 A 371 A 371 658 393 83 82 1818.1516741586 34 34 34 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 -0.0281398690 0.000000 2.233517 0.000000 2.232805 1.362757 0.000000 3.260308 1.085110 2.228191 0.000000 3.259370 2.228119 1.085122 2.779070 0.000000 1.337948 1.375852 2.191012 2.167066 3.259718 0.000000 2.055898 2.156920 3.182759 2.596558 4.232366 1.016316 0.000000 1.337137 2.191572 1.375746 3.260223 2.166622 2.134597 3.100881 0.000000 2.056834 3.183118 2.155828 4.232438 2.594019 3.101963 4.022103 1.016662 0.000000 3.722627 5.652019 5.946910 6.444496 6.964718 4.310938 3.999900 4.893661 5.111894 0.000000 3.728546 5.958370 5.671919 6.974862 6.469583 4.895655 5.102611 4.330700 4.030024 2.480999 0.000000 4.316238 6.469430 6.474093 7.383814 7.392184 5.224809 5.140261 5.234492 5.161686 1.476771 1.479592 0.000000 1.574498 3.761131 3.762543 4.729042 4.731395 2.606358 2.833100 2.610352 2.842847 2.303129 2.302403 2.743854 0.000000 5.544711 7.689977 7.695257 8.590295 8.599965 6.431257 6.288211 6.441755 6.311281 2.379942 2.383211 1.229141 3.972915 0.000000 4.701777 5.126675 5.698375 5.437703 6.494762 4.468628 4.188664 5.447001 5.985733 4.831678 5.973900 5.700782 4.703116 6.472713 0.000000 3.739739 4.556064 4.579111 5.195999 5.236525 4.046784 4.263268 4.088173 4.337583 4.655372 4.801668 5.059785 3.792456 5.948450 2.226152 0.000000 4.682299 5.516640 6.173749 5.908599 7.111376 4.531061 4.025037 5.707083 6.236977 3.749773 5.370416 4.763477 4.279860 5.424827 1.522671 3.055189 0.000000 5.101289 6.258695 6.753702 6.770928 7.679530 5.208552 4.788448 6.101401 6.478664 3.531118 5.002279 4.291234 4.403534 4.769571 2.185711 3.196290 1.099133 0.000000 3.837917 4.800017 5.503902 5.252362 6.509563 3.674312 3.096169 4.986738 5.569351 2.963033 4.743476 4.155849 3.410261 4.961104 2.188157 3.208692 1.099177 1.780852 0.000000 5.543014 6.168000 6.977443 6.410665 7.924009 5.208273 4.548596 6.618229 7.219517 4.417440 6.302158 5.540144 5.182437 6.097990 2.145871 4.065905 1.103286 1.778230 1.783576 0.000000 4.651636 4.407857 5.219598 4.440640 5.970745 4.013392 3.683793 5.324882 6.053538 5.557675 6.792281 6.609223 5.084625 7.511813 1.523983 3.046442 2.518914 3.485913 2.767819 2.775013 0.000000 5.061357 4.502139 5.192360 4.439503 5.774687 4.424009 4.295287 5.482578 6.180808 6.446363 7.413064 7.396061 5.698768 8.330376 2.188001 3.188241 3.486554 4.345365 3.784303 3.785550 1.099274 0.000000 5.503897 5.165917 6.121473 5.046471 6.888779 4.740353 4.225548 6.274671 7.049711 6.043592 7.564140 7.208169 5.865108 8.036025 2.148161 4.060017 2.766493 3.781560 3.112098 2.564585 1.103358 1.783619 0.000000 3.788994 3.437058 4.377583 3.483045 5.207262 2.993405 2.625043 4.525236 5.347119 5.079403 6.318726 6.203358 4.380860 7.205343 2.181310 3.185561 2.762021 3.774007 2.555246 3.125992 1.099407 1.785013 1.780538 0.000000 6.143149 6.506206 7.002929 6.752723 7.698928 5.955601 5.701040 6.781523 7.233752 6.018380 7.063836 6.742440 6.080397 7.345851 1.523622 3.042237 2.522144 2.775205 3.489874 2.766656 2.518020 2.765417 2.774415 3.481978 0.000000 6.477023 6.596826 7.005748 6.781453 7.571006 6.263023 6.137609 6.924388 7.355409 6.852395 7.664551 7.515568 6.614171 8.177075 2.187269 3.182020 3.488603 3.789067 4.348078 3.779786 2.765960 2.557809 3.125847 3.777964 1.099291 0.000000 6.490924 7.162136 7.534103 7.532304 8.238502 6.506865 6.286055 7.135269 7.461590 5.916683 6.816413 6.448459 6.195397 6.906905 2.182727 3.184868 2.766940 2.565703 3.783392 3.110552 3.482987 3.779616 3.783851 4.336581 1.098867 1.785504 0.000000 6.834204 7.072469 7.725246 7.199383 8.456919 6.496460 6.095234 7.572573 8.104463 6.479377 7.814943 7.334609 6.763355 7.880139 2.145188 4.055469 2.769258 3.125280 3.780666 2.555056 2.768202 3.117697 2.566571 3.779277 1.103442 1.783281 1.780426 0.000000 4.919600 6.602597 7.101200 7.250587 8.155080 5.234437 4.680657 6.173236 6.489761 1.452338 3.804828 2.491928 3.656801 2.807384 5.060633 5.450637 3.683459 3.412572 3.041553 4.016437 5.806403 6.814435 6.043540 5.447330 6.097624 7.067254 5.970470 6.331089 0.000000 4.935481 7.131897 6.644452 8.185954 7.301808 6.188123 6.490863 5.270754 4.728008 3.802526 1.453030 2.490938 3.659844 2.805343 7.128533 5.735315 6.599738 6.096665 6.083860 7.550966 8.046193 8.592411 8.859468 7.638822 8.074847 8.617503 7.695463 8.887470 4.981175 0.000000 5.929238 7.437699 8.058580 7.980235 9.127158 6.082070 5.401659 7.215932 7.590802 2.608281 4.924973 3.547299 4.762331 3.596950 5.469215 6.223092 3.975542 3.705895 3.506476 4.001472 6.189464 7.250800 6.229522 5.927711 6.355618 7.394887 6.222105 6.399892 1.156908 6.029496 0.000000 5.956819 8.109401 7.502908 9.179592 8.059546 7.244519 7.602648 6.136644 5.468081 4.918684 2.609155 3.540205 4.770529 3.583252 8.114866 6.603719 7.639857 7.070429 7.185773 8.598883 9.081058 9.575562 9.919171 8.712118 8.967622 9.464066 8.512408 9.814906 6.022848 1.156595 7.021929 0.000000 2.546479 4.363748 4.746511 5.144910 5.794979 3.012190 2.725361 3.813160 4.212802 1.303981 2.830349 2.460590 1.422967 3.569636 4.320158 4.090088 3.489123 3.627592 2.504807 4.220791 4.755961 5.589356 5.321352 4.101487 5.697555 6.420519 5.813631 6.193872 2.376674 4.281663 3.416369 5.438239 0.000000 2.556813 4.764311 4.388424 5.811976 5.173374 3.821523 4.211045 3.036411 2.758106 2.830352 1.301958 2.461087 1.423417 3.570259 5.585407 4.246234 5.218697 5.091645 4.503813 6.199475 6.176512 6.697423 7.030406 5.589114 6.805411 7.288313 6.734924 7.600218 4.280898 2.379670 5.436927 3.425729 2.544656 0.000000 C12H13BIN6O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:.1968,2.1446,.9909;-1.6208,3.1399,1.8242;-1.1772,3.8916,.7776;-2.4696,3.2781,2.4859;-1.5657,4.8106,.351;-.7514,2.0791,1.9326;-.7862,1.3039,2.5889;-.0566,3.257,.2936;.5205,3.5247,-.4994;2.1776,-.9998,1.2076;3.0829,.4165,-.6172;3.1636,-.8659,.1164;1.3213,1.0792,.7089;3.9778,-1.7444,-.1595;-2.4879,-1.6139,.1118;-1.632,-.1486,-1.3291;-1.3275,-2.28,.8385;-.6606,-2.8126,.1459;-.7256,-1.5574,1.4076;-1.7357,-3.0208,1.5469;-3.3759,-.8331,1.0732;-4.1997,-.3244,.5526;-3.8126,-1.5379,1.8011;-2.8001,-.0829,1.6338;-3.2958,-2.6171,-.702;-4.1165,-2.1351,-1.252;-2.6642,-3.1602,-1.4186;-3.7344,-3.3555,-.0092;2.1868,-2.2529,1.9417;4.0421,.6043,-1.6924;2.1338,-3.2403,2.5423;4.788,.7936,-2.5558;1.2999,-.0882,1.5221;2.2189,1.356,-.3607; 0.2675038 0.1768754 0.1519717 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1190.52054938290 -1190.52054938 1 0.7783 9.973578417384e+02 -6.340850306557e+03 2.334848381146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572545486 LenY= 1572390596 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. 0.7783 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10231 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.76D-14 1.00D-09 XBig12= 2.42D+02 5.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.76D-14 1.00D-09 XBig12= 3.90D+01 9.88D-01. 102 vectors produced by pass 2 Test12= 4.76D-14 1.00D-09 XBig12= 2.43D+00 3.36D-01. 102 vectors produced by pass 3 Test12= 4.76D-14 1.00D-09 XBig12= 7.99D-02 6.27D-02. 102 vectors produced by pass 4 Test12= 4.76D-14 1.00D-09 XBig12= 1.42D-03 5.83D-03. 102 vectors produced by pass 5 Test12= 4.76D-14 1.00D-09 XBig12= 1.59D-05 4.23D-04. 102 vectors produced by pass 6 Test12= 4.76D-14 1.00D-09 XBig12= 1.73D-07 5.66D-05. 73 vectors produced by pass 7 Test12= 4.76D-14 1.00D-09 XBig12= 1.76D-09 4.08D-06. 30 vectors produced by pass 8 Test12= 4.76D-14 1.00D-09 XBig12= 1.44D-11 3.00D-07. 3 vectors produced by pass 9 Test12= 4.76D-14 1.00D-09 XBig12= 1.42D-13 3.29D-08. 3 vectors produced by pass 10 Test12= 4.76D-14 1.00D-09 XBig12= 1.78D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 823 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.843 -26.685 231.328 -47.499 -30.880 185.185 229.763 -26.864 257.372 -52.241 -40.205 224.225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N H N H C C C B O C I C H H H C H H H C H H H C C N N N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 14 14 -0.02207 -0.00007 -0.00019 -0.00019 -0.00018 0.01109 -0.00058 0.01115 -0.00059 0.03835 0.03661 -0.04166 0.03261 0.12371 -0.00014 0.00000 -0.00041 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00031 0.00000 0.00001 0.00002 -0.02568 -0.02430 0.01729 0.01626 -0.02752 -0.02847 -24.81585 -0.07402 -0.21195 -0.84825 -0.81240 3.58475 -2.61271 3.60334 -2.63669 43.11573 41.15600 -46.83775 46.77836 -74.99324 -0.16184 0.00374 -0.45536 0.10989 -0.02978 -0.03961 0.02199 0.00283 -0.03487 -0.01265 0.34445 0.00163 0.02429 0.10368 -28.87139 -27.31951 5.58709 5.25313 -8.89186 -9.19743 -8.85491 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1190.5205494 0.778337 0. 0.750568 4.361E-9 1.388E-6 0.252365 0.2744146 -1190.2461348 -1190.2451906 -1190.32753 -4.1539911,10.5752802,-6.421289,-18.1100768,0.5126315,-4.6291067 C01 [X(C12H13B1I1N6O1)] 2.3949102 5.6411614 0.2440433 0.2900067 0.0304633 -0.0404757 0.1075397 0.55709 0.0642483 -0.049172 0.0433261 0.2713515 -0.0225446 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-0.000000987 0.000000585 0.000000144 0.000002575 0.000003300 -0.000001166 0.000000420 0.000000943 -0.000000409 0.000000125 0.000001102 -0.000000231 0.000000008 0.000001327 0.000000033 -0.000000287 0.000001352 0.000002386 -0.000001060 0.000001177 -0.000001035 0.000001036 -0.000000311 -0.000000412 -0.000000722 0.000000173 -0.000000563 0.000001054 -0.000000338 0.000000968 0.000001326 -0.000002571 -0.000000875 -0.000000550 -0.000002354 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-1.3053,2.4063,-.2416;-.2268,4.3499,-.4608;-.9268,4.3916,.7077;.4206,5.0866,-.9252;-1.0063,5.1713,1.4581;-.4863,3.1208,-1.0219;-.1152,2.7344,-1.8856;-1.5831,3.1866,.8081;-2.1804,2.8606,1.5635;-1.5471,-.9972,-1.73;-2.9339,-.8995,.3248;-2.425,-1.7256,-.7922;-1.7682,.9191,-.4718;-2.7056,-2.9147,-.9268;2.8884,.2813,-.3027;1.5035,.5757,1.4152;2.156,-.5453,-1.351;1.8584,-1.5298,-.9633;1.256,-.0369,-1.7248;2.8356,-.7125,-2.2039;3.2486,1.6642,-.8322;3.7516,2.2785,-.0719;3.935,1.5463,-1.6879;2.3586,2.2043,-1.1856;4.1147,-.4458,.2348;4.6292,.1351,1.0135;3.8541,-1.4309,.646;4.8205,-.6024,-.5988;-.9895,-1.7661,-2.8287;-3.8149,-1.5661,1.2688;-.4982,-2.3363,-3.7073;-4.5194,-2.0587,2.0425;-1.2284,.2618,-1.6125;-2.638,.3556,.504; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C12H13BIN6O)] 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 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:-1.3053,2.4063,-.2416;-.2268,4.3499,-.4608;-.9268,4.3916,.7077;.4206,5.0866,-.9252;-1.0063,5.1713,1.4581;-.4863,3.1208,-1.0219;-.1152,2.7344,-1.8856;-1.5831,3.1866,.8081;-2.1804,2.8606,1.5635;-1.5471,-.9972,-1.73;-2.9339,-.8995,.3248;-2.425,-1.7256,-.7922;-1.7682,.9191,-.4718;-2.7056,-2.9147,-.9268;2.8884,.2813,-.3027;1.5035,.5757,1.4152;2.156,-.5453,-1.351;1.8584,-1.5298,-.9633;1.256,-.0369,-1.7248;2.8356,-.7125,-2.2039;3.2486,1.6642,-.8322;3.7516,2.2785,-.0719;3.935,1.5463,-1.6879;2.3586,2.2043,-1.1856;4.1147,-.4458,.2348;4.6292,.1351,1.0135;3.8541,-1.4309,.646;4.8205,-.6024,-.5988;-.9895,-1.7661,-2.8287;-3.8149,-1.5661,1.2688;-.4982,-2.3363,-3.7073;-4.5194,-2.0587,2.0425;-1.2284,.2618,-1.6125;-2.638,.3556,.504; chk=3_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 1 1 14 1 14 1 12 12 12 11 16 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 0 5 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_a_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 974 A 852 A 852 1350 974 83 82 1818.1516741586 34 34 34 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 -0.0281398690 0.000000 2.233517 0.000000 2.232805 1.362757 0.000000 3.260308 1.085110 2.228191 0.000000 3.259370 2.228119 1.085122 2.779070 0.000000 1.337948 1.375852 2.191012 2.167066 3.259718 0.000000 2.055898 2.156920 3.182759 2.596558 4.232366 1.016316 0.000000 1.337137 2.191572 1.375746 3.260223 2.166622 2.134597 3.100881 0.000000 2.056834 3.183118 2.155828 4.232438 2.594019 3.101963 4.022103 1.016662 0.000000 3.722627 5.652019 5.946910 6.444496 6.964718 4.310938 3.999900 4.893661 5.111894 0.000000 3.728546 5.958370 5.671919 6.974862 6.469583 4.895655 5.102611 4.330700 4.030024 2.480999 0.000000 4.316238 6.469430 6.474093 7.383814 7.392184 5.224809 5.140261 5.234492 5.161686 1.476771 1.479592 0.000000 1.574498 3.761131 3.762543 4.729042 4.731395 2.606358 2.833100 2.610352 2.842847 2.303129 2.302403 2.743854 0.000000 5.544711 7.689977 7.695257 8.590295 8.599965 6.431257 6.288211 6.441755 6.311281 2.379942 2.383211 1.229141 3.972915 0.000000 4.701777 5.126675 5.698375 5.437703 6.494762 4.468628 4.188664 5.447001 5.985733 4.831678 5.973900 5.700782 4.703116 6.472713 0.000000 3.739739 4.556064 4.579111 5.195999 5.236525 4.046784 4.263268 4.088173 4.337583 4.655372 4.801668 5.059785 3.792456 5.948450 2.226152 0.000000 4.682299 5.516640 6.173749 5.908599 7.111376 4.531061 4.025037 5.707083 6.236977 3.749773 5.370416 4.763477 4.279860 5.424827 1.522671 3.055189 0.000000 5.101289 6.258695 6.753702 6.770928 7.679530 5.208552 4.788448 6.101401 6.478664 3.531118 5.002279 4.291234 4.403534 4.769571 2.185711 3.196290 1.099133 0.000000 3.837917 4.800017 5.503902 5.252362 6.509563 3.674312 3.096169 4.986738 5.569351 2.963033 4.743476 4.155849 3.410261 4.961104 2.188157 3.208692 1.099177 1.780852 0.000000 5.543014 6.168000 6.977443 6.410665 7.924009 5.208273 4.548596 6.618229 7.219517 4.417440 6.302158 5.540144 5.182437 6.097990 2.145871 4.065905 1.103286 1.778230 1.783576 0.000000 4.651636 4.407857 5.219598 4.440640 5.970745 4.013392 3.683793 5.324882 6.053538 5.557675 6.792281 6.609223 5.084625 7.511813 1.523983 3.046442 2.518914 3.485913 2.767819 2.775013 0.000000 5.061357 4.502139 5.192360 4.439503 5.774687 4.424009 4.295287 5.482578 6.180808 6.446363 7.413064 7.396061 5.698768 8.330376 2.188001 3.188241 3.486554 4.345365 3.784303 3.785550 1.099274 0.000000 5.503897 5.165917 6.121473 5.046471 6.888779 4.740353 4.225548 6.274671 7.049711 6.043592 7.564140 7.208169 5.865108 8.036025 2.148161 4.060017 2.766493 3.781560 3.112098 2.564585 1.103358 1.783619 0.000000 3.788994 3.437058 4.377583 3.483045 5.207262 2.993405 2.625043 4.525236 5.347119 5.079403 6.318726 6.203358 4.380860 7.205343 2.181310 3.185561 2.762021 3.774007 2.555246 3.125992 1.099407 1.785013 1.780538 0.000000 6.143149 6.506206 7.002929 6.752723 7.698928 5.955601 5.701040 6.781523 7.233752 6.018380 7.063836 6.742440 6.080397 7.345851 1.523622 3.042237 2.522144 2.775205 3.489874 2.766656 2.518020 2.765417 2.774415 3.481978 0.000000 6.477023 6.596826 7.005748 6.781453 7.571006 6.263023 6.137609 6.924388 7.355409 6.852395 7.664551 7.515568 6.614171 8.177075 2.187269 3.182020 3.488603 3.789067 4.348078 3.779786 2.765960 2.557809 3.125847 3.777964 1.099291 0.000000 6.490924 7.162136 7.534103 7.532304 8.238502 6.506865 6.286055 7.135269 7.461590 5.916683 6.816413 6.448459 6.195397 6.906905 2.182727 3.184868 2.766940 2.565703 3.783392 3.110552 3.482987 3.779616 3.783851 4.336581 1.098867 1.785504 0.000000 6.834204 7.072469 7.725246 7.199383 8.456919 6.496460 6.095234 7.572573 8.104463 6.479377 7.814943 7.334609 6.763355 7.880139 2.145188 4.055469 2.769258 3.125280 3.780666 2.555056 2.768202 3.117697 2.566571 3.779277 1.103442 1.783281 1.780426 0.000000 4.919600 6.602597 7.101200 7.250587 8.155080 5.234437 4.680657 6.173236 6.489761 1.452338 3.804828 2.491928 3.656801 2.807384 5.060633 5.450637 3.683459 3.412572 3.041553 4.016437 5.806403 6.814435 6.043540 5.447330 6.097624 7.067254 5.970470 6.331089 0.000000 4.935481 7.131897 6.644452 8.185954 7.301808 6.188123 6.490863 5.270754 4.728008 3.802526 1.453030 2.490938 3.659844 2.805343 7.128533 5.735315 6.599738 6.096665 6.083860 7.550966 8.046193 8.592411 8.859468 7.638822 8.074847 8.617503 7.695463 8.887470 4.981175 0.000000 5.929238 7.437699 8.058580 7.980235 9.127158 6.082070 5.401659 7.215932 7.590802 2.608281 4.924973 3.547299 4.762331 3.596950 5.469215 6.223092 3.975542 3.705895 3.506476 4.001472 6.189464 7.250800 6.229522 5.927711 6.355618 7.394887 6.222105 6.399892 1.156908 6.029496 0.000000 5.956819 8.109401 7.502908 9.179592 8.059546 7.244519 7.602648 6.136644 5.468081 4.918684 2.609155 3.540205 4.770529 3.583252 8.114866 6.603719 7.639857 7.070429 7.185773 8.598883 9.081058 9.575562 9.919171 8.712118 8.967622 9.464066 8.512408 9.814906 6.022848 1.156595 7.021929 0.000000 2.546479 4.363748 4.746511 5.144910 5.794979 3.012190 2.725361 3.813160 4.212802 1.303981 2.830349 2.460590 1.422967 3.569636 4.320158 4.090088 3.489123 3.627592 2.504807 4.220791 4.755961 5.589356 5.321352 4.101487 5.697555 6.420519 5.813631 6.193872 2.376674 4.281663 3.416369 5.438239 0.000000 2.556813 4.764311 4.388424 5.811976 5.173374 3.821523 4.211045 3.036411 2.758106 2.830352 1.301958 2.461087 1.423417 3.570259 5.585407 4.246234 5.218697 5.091645 4.503813 6.199475 6.176512 6.697423 7.030406 5.589114 6.805411 7.288313 6.734924 7.600218 4.280898 2.379670 5.436927 3.425729 2.544656 0.000000 C12H13BIN6O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.88347000000005 AuxInfo=1/0/N:2,3,29,30,10,11,12,1,13,31,32,6,8,33,34,14;17,21,25,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:34nC3C3C3HHNHNHC3C3C3BO1CICHHHCHHHCHHHC2C2N1N1N2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s10;s11;s29;s30;s10s13;s11s13;/rC:.1968,2.1446,.9909;-1.6208,3.1399,1.8242;-1.1772,3.8916,.7776;-2.4696,3.2781,2.4859;-1.5657,4.8106,.351;-.7514,2.0791,1.9326;-.7862,1.3039,2.5889;-.0566,3.257,.2936;.5205,3.5247,-.4994;2.1776,-.9998,1.2076;3.0829,.4165,-.6172;3.1636,-.8659,.1164;1.3213,1.0792,.7089;3.9778,-1.7444,-.1595;-2.4879,-1.6139,.1118;-1.632,-.1486,-1.3291;-1.3275,-2.28,.8385;-.6606,-2.8126,.1459;-.7256,-1.5574,1.4076;-1.7357,-3.0208,1.5469;-3.3759,-.8331,1.0732;-4.1997,-.3244,.5526;-3.8126,-1.5379,1.8011;-2.8001,-.0829,1.6338;-3.2958,-2.6171,-.702;-4.1165,-2.1351,-1.252;-2.6642,-3.1602,-1.4186;-3.7344,-3.3555,-.0092;2.1868,-2.2529,1.9417;4.0421,.6043,-1.6924;2.1338,-3.2403,2.5423;4.788,.7936,-2.5558;1.2999,-.0882,1.5221;2.2189,1.356,-.3607; 0.2675038 0.1768754 0.1519717 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 959 959 959 959 959 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1191.04453247100 -1191.15804488700 -0.113512416001 -1191.50888133950 -0.350836452502 -1191.50992345905 -0.001042119544 -1191.51001721581 -0.000093756767 -1191.51003209093 -0.000014875115 -1191.51003355247 -0.000001461542 -1191.51003416288 -0.000000610406 -1191.51003444816 -0.000000285281 -1191.51003460982 -0.000000161662 -1191.51003467569 -0.000000065866 -1191.51003469123 -0.000000015540 -1191.51003469773 -0.000000006502 -1191.51003470006 -0.000000002326 -1191.51003470053 -0.000000000475 -1191.51003470065 -0.000000000119 -1191.51003470 16 0.7765 1.002718324564e+03 -6.347899438777e+03 2.335547545223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570945948 LenY= 1569996298 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. 0.7765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C H H N H N H C C C B O C I C H H H C H H H C H H H C C N N N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 13 127 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 14 14 -0.01504 -0.00091 -0.00094 -0.00020 -0.00020 0.00481 -0.00057 0.00474 -0.00057 0.01015 0.00969 -0.02766 0.00880 0.03849 -0.00008 0.00001 -0.00033 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00024 -0.00000 0.00000 0.00002 -0.01620 -0.01525 0.00420 0.00386 -0.01435 -0.01442 -16.90545 -1.02412 -1.05116 -0.91508 -0.89561 1.55276 -2.55563 1.53223 -2.55927 11.40806 10.89417 -31.09741 12.61658 -23.33408 -0.08974 0.00790 -0.37486 0.09931 -0.06045 -0.04691 0.01304 0.00601 -0.03686 -0.01299 0.27526 -0.00411 0.01911 0.10827 -18.20727 -17.14781 1.35619 1.24855 -4.63801 -4.66048 -6.03228 -0.36543 -0.37508 -0.32652 -0.31957 0.55406 -0.91191 0.54674 -0.91321 4.07068 3.88731 -11.09633 4.50191 -8.32618 -0.03202 0.00282 -0.13376 0.03544 -0.02157 -0.01674 0.00465 0.00214 -0.01315 -0.00463 0.09822 -0.00147 0.00682 0.03863 -6.49681 -6.11877 0.48392 0.44552 -1.65496 -1.66298 -5.63905 -0.34161 -0.35063 -0.30524 -0.29874 0.51794 -0.85247 0.51110 -0.85368 3.80532 3.63390 -10.37298 4.20844 -7.78341 -0.02993 0.00264 -0.12504 0.03313 -0.02016 -0.01565 0.00435 0.00200 -0.01230 -0.00433 0.09182 -0.00137 0.00637 0.03611 -6.07329 -5.71989 0.45237 0.41647 -1.54707 -1.55457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.000096 0.000749 -0.000008 0.000974 -0.000528 0.002043 -0.001225 -0.001440 -0.000723 0.038138 0.031977 0.001867 0.014755 0.198629 0.001315 0.002432 0.001313 0.001487 0.002027 0.000915 0.001065 0.000821 0.000679 0.001308 0.000589 0.000546 0.000488 0.000475 -0.015886 -0.001993 0.028084 0.014254 0.000875 -0.002153 0.003660 -0.001520 -0.000366 -0.000949 0.001250 -0.008374 0.000512 -0.003314 -0.000137 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-0.005 0.012 -0.937 -0.673 1.61 -0.334 -0.24 0.575 -0.313 -0.225 0.537 3 C 13 -0.1565 0.8178 -0.5538 0.5909 0.5268 0.611 0.7914 -0.2316 -0.5657 -0.0013 -8.0E-4 0.002 -0.672 -0.414 1.086 -0.24 -0.148 0.388 -0.224 -0.138 0.362 4 H 1 0.7323 0.1214 -0.6701 0.5338 0.5086 0.6755 -0.4228 0.8524 -0.3077 -0.0012 -8.0E-4 0.002 -0.666 -0.412 1.079 -0.238 -0.147 0.385 -0.222 -0.138 0.36 5 H 1 -0.1348 -0.699 0.7023 0.8023 -0.493 -0.3366 0.5815 0.5181 0.6272 -0.0424 -0.0377 0.0801 -1.635 -1.455 3.09 -0.583 -0.519 1.103 -0.545 -0.485 1.031 6 N 14 0.6608 0.4512 0.5998 0.7141 -0.6241 -0.3172 -0.2312 -0.6379 0.7346 -0.0025 -6.0E-4 0.0031 -1.317 -0.327 1.644 -0.47 -0.117 0.587 -0.439 -0.109 0.548 7 H 1 -0.5141 -0.355 0.7808 -0.6459 0.7592 -0.08 0.5644 0.5455 0.6196 -0.0425 -0.038 0.0805 -1.639 -1.466 3.104 -0.585 -0.523 1.108 -0.547 -0.489 1.035 8 N 14 0.652 0.4103 0.6376 -0.6193 0.7734 0.1356 -0.4375 -0.4833 0.7583 -0.0024 -8.0E-4 0.0032 -1.296 -0.432 1.728 -0.462 -0.154 0.617 -0.432 -0.144 0.576 9 H 1 -0.6658 0.7008 0.256 -0.3532 -0.5982 0.7193 0.6573 0.3885 0.6458 -0.1381 -0.1292 0.2673 -18.533 -17.334 35.867 -6.613 -6.185 12.798 -6.182 -5.782 11.964 10 C 13 -0.6507 0.7334 0.1969 -0.394 -0.5477 0.7381 0.6492 0.4027 0.6453 -0.1309 -0.1211 0.252 -17.568 -16.25 33.819 -6.269 -5.799 12.067 -5.86 -5.421 11.281 11 C 13 0.6371 0.3875 0.6663 -0.3839 -0.5901 0.7103 -0.6684 0.7083 0.2272 -0.0401 -8.0E-4 0.0409 -5.385 -0.103 5.488 -1.921 -0.037 1.958 -1.796 -0.034 1.83 12 C 13 -0.4031 -0.5115 0.7588 -0.668 0.7313 0.1381 0.6255 0.4512 0.6365 -0.0828 -0.0764 0.1592 -14.178 -13.076 27.253 -5.059 -4.666 9.725 -4.729 -4.362 9.091 13 B 11 -0.6627 0.7143 0.2248 -0.366 -0.5709 0.7349 0.6533 0.4048 0.6398 -0.7152 -0.7082 1.4234 51.751 51.247 -102.997 18.466 18.286 -36.752 17.262 17.094 -34.356 14 O 17 -0.005 -0.3742 0.9273 -0.342 0.872 0.3501 0.9397 0.3154 0.1324 -0.0011 -5.0E-4 0.0016 -0.142 -0.067 0.209 -0.05 -0.024 0.074 -0.047 -0.022 0.07 15 C 13 -0.3172 -0.5336 0.784 -0.4645 0.8082 0.3621 0.8268 0.2493 0.5042 -0.0026 -0.002 0.0046 -0.28 -0.21 0.49 -0.1 -0.075 0.175 -0.093 -0.07 0.163 16 I 127 0.0573 0.3807 0.9229 -0.4103 0.8518 -0.3258 0.9102 0.36 -0.205 -0.0011 -6.0E-4 0.0017 -0.146 -0.084 0.23 -0.052 -0.03 0.082 -0.049 -0.028 0.077 17 C 13 -0.2086 0.1793 0.9614 -0.5089 0.8196 -0.2632 0.8352 0.5442 0.0797 -0.0016 -0.001 0.0026 -0.843 -0.552 1.395 -0.301 -0.197 0.498 -0.281 -0.184 0.465 18 H 1 0.2297 0.272 0.9345 -0.4416 0.8847 -0.149 0.8673 0.3785 -0.3234 -0.0023 -8.0E-4 0.0031 -1.228 -0.4 1.628 -0.438 -0.143 0.581 -0.409 -0.134 0.543 19 H 1 0.0619 0.2687 0.9612 -0.5062 0.8385 -0.2018 0.8602 0.4741 -0.1879 -9.0E-4 -6.0E-4 0.0014 -0.47 -0.295 0.764 -0.168 -0.105 0.273 -0.157 -0.098 0.255 20 H 1 0.0736 0.0946 0.9928 -0.2205 0.9724 -0.0763 0.9726 0.2133 -0.0924 -6.0E-4 -5.0E-4 0.0012 -0.085 -0.07 0.155 -0.03 -0.025 0.055 -0.028 -0.023 0.052 21 C 13 0.0637 -0.3263 0.9431 -0.1143 0.9364 0.3317 0.9914 0.1289 -0.0224 -5.0E-4 -4.0E-4 8.0E-4 -0.247 -0.203 0.45 -0.088 -0.072 0.16 -0.082 -0.068 0.15 22 H 1 0.1773 0.1405 0.9741 -0.2956 0.9517 -0.0834 0.9387 0.2732 -0.2103 -5.0E-4 -4.0E-4 8.0E-4 -0.247 -0.192 0.439 -0.088 -0.069 0.157 -0.082 -0.064 0.146 23 H 1 0.2416 -0.1166 0.9633 -0.1456 0.9771 0.1548 0.9594 0.1777 -0.2191 -9.0E-4 -6.0E-4 0.0015 -0.491 -0.305 0.796 -0.175 -0.109 0.284 -0.164 -0.102 0.266 24 H 1 -0.2312 0.1479 0.9616 -0.4248 0.8739 -0.2365 0.8753 0.4631 0.1392 -5.0E-4 -3.0E-4 9.0E-4 -0.073 -0.046 0.119 -0.026 -0.016 0.043 -0.024 -0.015 0.04 25 C 13 -0.2955 0.2126 0.9314 -0.259 0.9206 -0.2923 0.9196 0.3276 0.217 -4.0E-4 -3.0E-4 7.0E-4 -0.209 -0.171 0.38 -0.074 -0.061 0.136 -0.07 -0.057 0.127 26 H 1 -0.2634 -0.1218 0.957 -0.4962 0.8678 -0.0262 0.8273 0.4818 0.289 -5.0E-4 -4.0E-4 9.0E-4 -0.28 -0.201 0.482 -0.1 -0.072 0.172 -0.093 -0.067 0.161 27 H 1 -0.1499 0.1772 0.9727 -0.4307 0.8738 -0.2256 0.8899 0.4528 0.0547 -4.0E-4 -3.0E-4 7.0E-4 -0.199 -0.165 0.364 -0.071 -0.059 0.13 -0.066 -0.055 0.122 28 H 1 0.6577 0.3738 0.654 0.7473 -0.4332 -0.5039 0.0949 0.8201 -0.5642 -0.0393 0.0014 0.0379 -5.274 0.185 5.088 -1.882 0.066 1.816 -1.759 0.062 1.697 29 C 13 0.6444 0.4065 0.6477 -0.4657 0.8804 -0.0893 -0.6066 -0.2441 0.7566 -0.0374 0.0015 0.0359 -5.016 0.202 4.814 -1.79 0.072 1.718 -1.673 0.067 1.606 30 C 13 0.0095 0.8735 -0.4867 0.7542 -0.3259 -0.5701 0.6566 0.3616 0.6619 -0.0852 -0.0629 0.1482 -3.288 -2.427 5.714 -1.173 -0.866 2.039 -1.097 -0.809 1.906 31 N 14 -0.6682 -0.1072 0.7363 -0.3685 0.9074 -0.2023 0.6463 0.4065 0.6458 -0.0799 -0.0587 0.1385 -3.08 -2.263 5.343 -1.099 -0.807 1.906 -1.027 -0.755 1.782 32 N 14 0.6018 0.5411 0.5874 0.0122 0.7291 -0.6843 0.7985 -0.419 -0.4322 -0.0447 0.0179 0.0267 -1.722 0.691 1.031 -0.615 0.247 0.368 -0.575 0.231 0.344 33 N 14 PT19295.100S 2024-09-25T20:48:54.000 -19.24658 -14.56577 -14.56531 -14.43823 -14.43640 -14.43497 -14.43451 -10.41030 -10.39543 -10.39467 -10.37944 -10.37925 -10.37439 -10.36811 -10.32285 -10.31883 -10.30872 -10.29931 -10.29170 -6.95591 -6.87139 -4.97475 -4.96454 -4.96437 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1.94466 1.95275 1.96963 1.98750 2.00223 2.02967 2.03138 2.03540 2.04042 2.04876 2.04934 2.07089 2.07454 2.07951 2.08473 2.09790 2.12645 2.14685 2.15892 2.16843 2.17162 2.17727 2.18868 2.19230 2.20725 2.22729 2.25454 2.26706 2.28207 2.28557 2.28872 2.29716 2.30474 2.32376 2.33149 2.34506 2.38175 2.38662 2.39394 2.39857 2.40965 2.42112 2.43734 2.45265 2.45621 2.46817 2.49796 2.50456 2.50494 2.51000 2.52577 2.52841 2.55085 2.55553 2.56179 2.56732 2.57893 2.59862 2.60811 2.61782 2.62120 2.62740 2.64502 2.66166 2.66587 2.67315 2.68784 2.69744 2.70588 2.71420 2.71567 2.73333 2.74238 2.75489 2.75738 2.76425 2.76941 2.78594 2.79675 2.80019 2.80484 2.80723 2.81691 2.82790 2.83020 2.83984 2.84285 2.84748 2.85971 2.86214 2.86992 2.87267 2.89308 2.90013 2.92909 2.93437 2.94191 2.94702 2.95909 2.96135 2.96659 2.97066 2.98233 2.99324 2.99604 3.00011 3.00533 3.01777 3.02238 3.02460 3.03155 3.04097 3.04835 3.04983 3.06127 3.06430 3.06687 3.07147 3.07246 3.07798 3.08344 3.09936 3.10880 3.11763 3.12017 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-902.6850 146.7420 -79.5114 -18.0859 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON203 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1191.5100347 S2=0.776541 S2-1=0. 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