Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 80 80 356 (5D, 7F) def2SVP 87 87 C1[X(C14H10BIN4O)] C1[X(C14H10BIN4O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 377.89146999999997 0 1 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:-2.6687,-.0003,-.2128;-3.8637,-.0004,.0348;.3698,0,-.3304;-1.9321,-1.2819,-.4185;-1.9324,1.2815,-.419;-.5264,1.3267,-.5537;-.526,-1.3269,-.5533;-2.6846,2.4542,-.5102;-2.0348,3.6513,-.7728;-.6511,3.6035,-.9546;.0753,2.4996,-.8496;-3.7675,2.3921,-.3794;-2.5767,4.596,-.854;-.1027,4.5218,-1.2027;-.6504,-3.6039,-.9541;-2.034,-3.6519,-.7719;-2.684,-2.4549,-.5093;.0757,-2.4997,-.8495;-3.7669,-2.393,-.3783;-.1019,-4.522,-1.2027;-2.5758,-4.5967,-.8527;1.7473,.0003,-1.1635;3.8818,-.6747,-1.5375;3.8822,.6742,-1.5373;4.7062,-1.3556,-1.7445;4.7074,1.3546,-1.743;2.6692,-1.1174,-.9842;2.2712,-2.0114,-1.2471;2.6697,1.1176,-.9834;2.2721,2.0112,-1.2482;.7743,.0004,1.9879; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=18_I.log chk=18_I.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 5 -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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 27 26 29 28 30 1.2204 1.4925 1.4925 1.6165 1.6164 1.6098 2.3533 1.4132 1.3962 1.4132 1.3963 1.351 1.351 1.3872 1.0926 1.3964 1.0921 1.3257 1.098 1.3963 1.3257 1.098 1.3872 1.0921 1.0926 1.4599 1.46 1.3489 1.0891 1.4045 1.0891 1.4048 1.0133 1.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 23 22 22 24 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 27 27 26 29 29 23 28 28 24 30 30 120.7403 120.7422 118.3573 110.3306 113.7514 103.3683 113.7658 103.3689 111.2676 122.1089 117.6837 120.1889 122.1044 117.6849 120.192 120.8081 119.7281 119.4535 120.8028 119.7355 119.4519 118.9998 118.5832 122.4151 117.3459 121.8742 120.7709 124.133 119.7183 116.1486 119.7566 124.1315 119.7204 116.1479 117.3453 120.7722 121.8737 119.0029 118.5802 122.415 119.7586 118.4673 118.4832 99.8894 128.6828 108.3869 122.0943 128.6779 108.3819 122.0907 104.8037 113.2997 120.9982 104.7828 113.2465 120.9279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 27 27 24 24 25 25 23 23 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 27 27 27 27 29 29 29 29 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 23 28 23 28 24 30 24 30 26 29 26 29 22 28 22 28 22 30 22 30 -172.5609 9.0054 12.0062 -166.4275 172.5598 -9.0091 -12.0074 166.4237 22.8011 -158.3739 152.0422 -29.1329 -87.1673 91.6577 -22.8015 158.3442 -152.0348 29.1109 87.1665 -91.6878 176.8413 55.7456 -55.6758 -176.7714 60.5878 -60.5078 6.6757 -174.4668 -174.9289 3.9286 176.582 -2.9199 -1.8831 178.6149 -6.6727 174.4992 174.9346 -3.8935 -176.6024 2.909 1.8601 -178.6286 -176.0091 2.8319 176.0066 -2.8634 1.0783 179.9917 -178.4134 0.5 -2.239 177.6491 178.835 -1.2769 0.2348 -179.6569 2.2346 -178.825 -177.6244 1.316 -0.2181 179.6455 -1.0706 178.4112 -179.9986 -0.5167 -164.9951 61.0727 -34.814 -168.7462 164.9854 -61.2357 34.8145 168.5934 -0.0704 -169.5294 169.4724 0.0133 22.7696 152.2689 -166.8579 -37.3587 -22.7863 -152.1298 166.9185 37.575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 378 A 356 A 637 378 1820.4896603118 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.00893 0.01030 0.01079 0.01238 0.01295 0.01425 0.01618 0.01687 0.01831 0.02096 0.02178 0.02180 0.02184 0.02196 0.02208 0.02211 0.02306 0.02308 0.02379 0.02432 0.02437 0.02687 0.03314 0.04045 0.04611 0.05285 0.07388 0.09030 0.09932 0.12979 0.15871 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16034 0.16291 0.20631 0.21899 0.22041 0.22088 0.22097 0.23200 0.23274 0.23344 0.23700 0.23911 0.24699 0.24810 0.24934 0.25343 0.26084 0.28777 0.32239 0.32671 0.33898 0.33908 0.34518 0.34520 0.34568 0.34570 0.34588 0.34918 0.34936 0.37683 0.40261 0.41002 0.41221 0.43373 0.44301 0.44400 0.45110 0.45140 0.45400 0.46803 0.46972 0.50064 0.51154 0.53003 0.56460 0.58361 0.59338 0.59698 0.95127 -1.35561236e-07 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.29510 2.83189 2.83188 3.02155 3.02156 3.00734 4.38460 2.65632 2.63972 2.65631 2.63972 2.55074 2.55074 2.62311 2.06395 2.63663 2.06166 2.51327 2.07014 2.63663 2.51327 2.07014 2.62311 2.06166 2.06395 2.52454 2.52454 2.57931 2.05060 2.59880 2.05060 2.59880 1.95106 1.95105 2.10438 2.10438 2.07236 1.97216 1.97292 1.85248 1.97297 1.85249 1.82558 2.12971 2.06884 2.08435 2.12971 2.06885 2.08435 2.08964 2.08432 2.10885 2.08963 2.08434 2.10884 2.07521 2.07521 2.13274 2.06042 2.12182 2.10081 2.15579 2.09563 2.03177 2.08004 2.15579 2.09563 2.03176 2.06041 2.10082 2.12182 2.07521 2.07521 2.13274 2.08005 2.21073 2.21073 1.86146 2.28014 1.85760 2.14544 2.28015 1.85760 2.14544 1.92405 2.04520 2.31274 1.92405 2.04525 2.31271 -3.03144 0.13606 0.17889 -2.93679 3.03142 -0.13610 -0.17892 2.93675 0.38251 -2.78805 2.65115 -0.51940 -1.64075 1.47187 -0.38254 2.78815 -2.65115 0.51953 1.64073 -1.47177 -2.71924 0.45077 -0.45101 2.71901 1.55648 -1.55669 0.11680 -3.05430 -3.05092 0.06116 3.09000 -0.04431 -0.02637 3.12250 -0.11675 3.05422 3.05098 -0.06123 -3.08996 0.04433 0.02640 -3.12249 -3.06529 0.04701 3.06523 -0.04694 0.01946 -3.13986 -3.11458 0.00928 -0.03523 3.10430 3.12387 -0.01979 0.00162 -3.13797 0.03522 -3.12386 -3.10431 0.01980 -0.00164 3.13795 -0.01945 3.11461 3.13984 -0.00928 -3.11075 0.07675 0.00705 -3.08864 3.11054 -0.07676 -0.00726 3.08862 0.00007 3.14086 -3.14111 -0.00032 -0.00418 3.08200 3.13778 -0.05922 0.00472 -3.08170 -3.13759 0.05917 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 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0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00012 -0.00014 0.00003 0.00011 -0.00013 -0.00011 -0.00011 -0.00012 -0.00011 0.00015 0.00016 0.00015 0.00016 0.00014 -0.00018 0.00040 0.00007 0.00010 -0.00023 -0.00012 0.00002 -0.00045 -0.00031 -0.00006 0.00008 -0.00008 -0.00009 0.00016 0.00015 -0.00000 -0.00002 0.00011 -0.00004 0.00010 -0.00005 0.00003 0.00001 0.00004 0.00002 -0.00016 0.00016 -0.00017 0.00016 -0.00009 -0.00005 -0.00008 -0.00004 0.00019 -0.00014 -0.00011 0.00003 -0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00027 0.00003 0.00028 0.00004 -0.00017 -0.00003 -0.00018 -0.00004 -0.00004 0.00017 -0.00005 0.00016 -0.00027 0.00003 -0.00029 0.00001 0.00001 -0.00017 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-0.00013 0.00016 2.29509 2.83188 2.83187 3.02159 3.02158 3.00743 4.38475 2.65630 2.63974 2.65631 2.63974 2.55076 2.55076 2.62309 2.06395 2.63663 2.06166 2.51326 2.07014 2.63663 2.51326 2.07014 2.62309 2.06166 2.06395 2.52449 2.52449 2.57928 2.05060 2.59875 2.05060 2.59875 1.95109 1.95109 2.10437 2.10437 2.07238 1.97212 1.97306 1.85242 1.97305 1.85242 1.82551 2.12970 2.06882 2.08437 2.12970 2.06882 2.08438 2.08962 2.08437 2.10882 2.08962 2.08437 2.10882 2.07521 2.07521 2.13274 2.06041 2.12183 2.10081 2.15580 2.09561 2.03177 2.08006 2.15580 2.09562 2.03177 2.06041 2.10081 2.12183 2.07521 2.07521 2.13274 2.08006 2.21071 2.21072 1.86148 2.28016 1.85760 2.14543 2.28016 1.85760 2.14543 1.92403 2.04514 2.31282 1.92403 2.04515 2.31281 -3.03151 0.13599 0.17880 -2.93689 3.03152 -0.13598 -0.17878 2.93690 0.38273 -2.78825 2.65158 -0.51940 -1.64038 1.47182 -0.38272 2.78819 -2.65157 0.51934 1.64039 -1.47188 -2.71932 0.45078 -0.45095 2.71916 1.55646 -1.55662 0.11694 -3.05439 -3.05079 0.06107 3.09005 -0.04428 -0.02633 3.12254 -0.11696 3.05444 3.05076 -0.06102 -3.09007 0.04426 0.02630 -3.12255 -3.06505 0.04682 3.06508 -0.04686 0.01943 -3.13983 -3.11465 0.00927 -0.03518 3.10429 3.12386 -0.01985 0.00168 -3.13786 0.03519 -3.12386 -3.10428 0.01985 -0.00166 3.13788 -0.01944 3.11463 3.13983 -0.00928 -3.11055 0.07682 0.00717 -3.08864 3.11070 -0.07684 -0.00702 3.08863 -0.00005 3.14114 -3.14097 0.00022 -0.00460 3.08172 3.13760 -0.05926 0.00423 -3.08190 -3.13772 0.05933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001467 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.218767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 27 26 29 28 30 1.2145 1.4986 1.4986 1.5989 1.5989 1.5914 2.3202 1.4057 1.3969 1.4057 1.3969 1.3498 1.3498 1.3881 1.0922 1.3952 1.091 1.33 1.0955 1.3952 1.33 1.0955 1.3881 1.091 1.0922 1.3359 1.3359 1.3649 1.0851 1.3752 1.0851 1.3752 1.0325 1.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 23 22 22 24 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 27 27 26 29 29 23 28 28 24 30 30 120.5719 120.5719 118.7375 112.9966 113.04 106.1396 113.0428 106.1399 104.5982 122.0234 118.5356 119.4246 122.0231 118.5361 119.4243 119.7276 119.4228 120.8285 119.7268 119.424 120.8279 118.9007 118.9007 122.1972 118.0532 121.5713 120.3676 123.5178 120.0706 116.4116 119.1774 123.5178 120.0707 116.4115 118.0531 120.3679 121.5713 118.9009 118.9008 122.1969 119.1778 126.6655 126.6653 106.6537 130.6427 106.4327 122.9246 130.6428 106.4325 122.9248 110.2397 117.1815 132.5104 110.2397 117.1842 132.5083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 27 27 24 24 25 25 23 23 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 27 27 27 27 29 29 29 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 23 28 23 28 24 30 24 30 26 29 26 29 22 28 22 28 22 30 22 -173.6889 7.7956 10.2498 -168.2658 173.6873 -7.7977 -10.2514 168.2636 21.9164 -159.7432 151.9 -29.7596 -94.0083 84.3321 -21.9177 159.7491 -151.8999 29.7669 94.0067 -84.3265 -155.801 25.8275 -25.8409 155.7876 89.1799 -89.1915 6.6923 -174.9984 -174.8049 3.5044 177.044 -2.5388 -1.5111 178.9062 -6.6894 174.994 174.8084 -3.5082 -177.0419 2.54 1.5126 -178.9055 -175.6283 2.6934 175.6247 -2.6897 1.1151 -179.9006 -178.4523 0.532 -2.0183 177.863 178.9847 -1.134 0.0926 -179.7927 2.0177 -178.9839 -177.8639 1.1345 -0.0941 179.7914 -1.1145 178.4538 179.8997 -0.5319 -178.2327 4.3974 0.4038 -176.966 178.2208 -4.3983 -0.4158 176.9652 0.0042 179.9583 -179.9724 -0.0184 -0.2397 176.5859 179.7815 -3.393 0.2707 -176.5684 -179.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0254192347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.89146999999997 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AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:2.6651,-.0004,-.2962;3.8706,-.0005,-.1485;-.3333,0,-.2139;1.9142,1.2892,-.4338;1.9139,-1.2897,-.4337;.5095,-1.3334,-.4752;.5098,1.3332,-.4754;2.6412,-2.4762,-.5542;1.9546,-3.6676,-.7442;.5629,-3.6165,-.8295;-.1401,-2.495,-.6999;3.7314,-2.4346,-.5026;2.4787,-4.6194,-.8421;-.0096,-4.532,-1.0142;.5639,3.6163,-.8298;1.9556,3.667,-.7445;2.6418,2.4755,-.5544;-.1394,2.4951,-.7001;3.732,2.4336,-.5028;-.0084,4.532,-1.0145;2.4799,4.6187,-.8425;-1.7435,.0001,-.9515;-3.6417,.6827,-1.8884;-3.6419,-.6822,-1.8882;-4.3807,1.3896,-2.2514;-4.3811,-1.3889,-2.251;-2.4574,1.0717,-1.3077;-2.0294,1.9977,-1.1485;-2.4575,-1.0713,-1.3077;-2.0297,-1.9974,-1.1486;-.8557,.0002,2.0467; 0.2609809 0.2362532 0.1953308 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= 377 377 377 377 377 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 377 377 377 377 377 MxSgAt= 31 MxSgA2= 31. 1 -2.24140800e+00 1.22470370e-03 -2.35396145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 6 6 1 1 7 1 7 1 53 -0.007725492 -0.000009460 0.001631947 0.007538836 0.000000500 -0.001437077 -0.030310769 0.000043761 -0.008195813 0.003865375 0.001888931 0.000643715 0.003845451 -0.001891360 0.000615762 -0.002186337 0.003626005 -0.002696173 -0.002211132 -0.003615248 -0.002766375 0.000367785 0.000772210 0.000046913 0.001478889 -0.001029164 -0.000059333 -0.001164112 0.005809291 -0.000838930 0.006250768 -0.006719676 0.000068775 0.000339032 -0.000019881 -0.000087329 0.000609030 -0.000667508 0.000023576 -0.000673249 -0.000858599 0.000287517 -0.001155829 -0.005794800 -0.000892277 0.001473077 0.001027721 -0.000019305 0.000351713 -0.000772179 0.000028658 0.006267769 0.006704365 0.000120692 0.000339230 0.000017045 -0.000090216 -0.000670893 0.000852643 0.000304703 0.000607041 0.000666701 0.000013292 0.089676619 -0.000111162 0.122644559 0.002024159 -0.016981525 0.026290542 0.001907946 0.017006579 0.026430900 -0.001886414 0.000343772 -0.001150861 -0.001903170 -0.000329684 -0.001199878 -0.031901199 0.068724289 -0.086251976 -0.008595030 -0.014546438 0.010343467 -0.031782265 -0.068701125 -0.086455570 -0.008561915 0.014568983 0.010406711 0.003785084 -0.000004988 -0.007760616 0.122644559 0.024043507 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -1155.57037818151 -1155.57038088902 -0.000002707512 -1155.57038107115 -0.000000182134 -1155.57038110746 -0.000000036307 -1155.57038111288 -0.000000005422 -1155.57038111341 -0.000000000527 -1155.57038111342 -0.000000000011 -1155.57038111346 -0.000000000044 -1155.57038111 8 9.626218767181e+02 -6.290190141150e+03 2.339076091351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572569072 LenY= 1572425747 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT19604.300S 2024-09-25T14:00:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H I 0.216952 -0.220102 -0.172565 -0.128209 -0.128136 0.102247 0.102398 0.054206 -0.054386 0.051583 -0.231221 0.041179 0.030747 0.028560 0.051631 -0.054380 0.054202 -0.231331 0.041191 0.028562 0.030757 0.225647 0.044994 0.044770 0.078746 0.078783 -0.139687 0.179938 -0.139781 0.179991 -0.167285 -0.00000 -19.24409 -14.52473 -14.52471 -14.45250 -14.45249 -10.38891 -10.38018 -10.36710 -10.36650 -10.34724 -10.34724 -10.32846 -10.32846 -10.32380 -10.32379 -10.31387 -10.31386 -10.30990 -10.30985 -6.90432 -6.84487 -4.92338 -4.91337 -4.91302 -1.95742 -1.95451 -1.95419 -1.94566 -1.94566 -1.16706 -1.13348 -1.04489 -1.04426 -1.02245 -0.91089 -0.90295 -0.89420 -0.87647 -0.85315 -0.76828 -0.76248 -0.74918 -0.74840 -0.72805 -0.72044 -0.70646 -0.68851 -0.64887 -0.62525 -0.61541 -0.59934 -0.58821 -0.57647 -0.57501 -0.56449 -0.56163 -0.55351 -0.55254 -0.52546 -0.51459 -0.50176 -0.50072 -0.49490 -0.48651 -0.48404 -0.47431 -0.44707 -0.42909 -0.42405 -0.40122 -0.37585 -0.36701 -0.35809 -0.35648 -0.34509 -0.33676 -0.33366 -0.31507 -0.29280 -0.29102 -0.01407 0.01426 0.04269 0.04942 0.06259 0.07886 0.12660 0.13144 0.15060 0.15392 0.16657 0.16921 0.18381 0.19298 0.19990 0.20993 0.22038 0.22255 0.23547 0.23680 0.24560 0.25224 0.26205 0.27433 0.28782 0.29052 0.31060 0.32143 0.33110 0.34263 0.35799 0.35838 0.36007 0.36736 0.37290 0.38195 0.39064 0.39164 0.41079 0.41681 0.43843 0.45011 0.46763 0.46957 0.47585 0.47954 0.48106 0.49432 0.50136 0.51698 0.51771 0.52280 0.52508 0.53204 0.53469 0.53658 0.54583 0.54614 0.55155 0.56464 0.56729 0.57164 0.58610 0.59155 0.59961 0.60222 0.61904 0.62258 0.62949 0.63996 0.64329 0.65742 0.67154 0.67784 0.68038 0.70527 0.71055 0.71547 0.72138 0.72298 0.72466 0.72764 0.73769 0.74712 0.75419 0.75945 0.76499 0.77081 0.78010 0.78665 0.79486 0.79989 0.80934 0.81095 0.82070 0.82253 0.83680 0.84531 0.84999 0.85900 0.86773 0.87047 0.88780 0.88990 0.90285 0.92197 0.93654 0.94827 0.97263 0.97780 0.98934 1.00733 1.02138 1.04610 1.04710 1.05645 1.06127 1.09402 1.10934 1.13271 1.14673 1.17330 1.17665 1.19065 1.20133 1.20376 1.21936 1.23738 1.24079 1.26293 1.26587 1.28969 1.29037 1.30173 1.30677 1.32065 1.32720 1.34225 1.35834 1.36646 1.37301 1.37617 1.37892 1.39844 1.40156 1.41006 1.42549 1.44435 1.45400 1.46360 1.46929 1.52008 1.52801 1.55788 1.56520 1.60657 1.61117 1.61721 1.62849 1.66399 1.67661 1.71002 1.74796 1.77027 1.77593 1.78205 1.78293 1.78549 1.80598 1.81147 1.81313 1.82173 1.83627 1.84412 1.84418 1.85419 1.86797 1.87313 1.87641 1.88320 1.91466 1.94313 1.94536 1.96013 1.96964 1.97846 1.99877 2.00181 2.00943 2.02095 2.02706 2.02829 2.04099 2.05562 2.07065 2.07636 2.09812 2.12052 2.13100 2.13277 2.14459 2.18716 2.19158 2.20504 2.22350 2.23025 2.23271 2.25194 2.28112 2.28625 2.32261 2.33810 2.34213 2.36819 2.36846 2.37924 2.39435 2.42710 2.44343 2.45430 2.46033 2.48320 2.49745 2.50011 2.50684 2.50770 2.53185 2.54845 2.56756 2.57824 2.61217 2.66304 2.67100 2.67915 2.68795 2.73555 2.75422 2.77941 2.79047 2.80360 2.80681 2.81087 2.82186 2.83280 2.84687 2.85921 2.89302 2.90359 2.90973 2.93011 2.93514 2.95974 3.00566 3.04550 3.06185 3.09695 3.09782 3.12635 3.18600 3.19395 3.19950 3.24056 3.26129 3.37155 3.44939 3.46075 3.48658 3.60070 3.66693 3.72107 3.74706 3.75077 18.89960 18.90063 19.16394 56.70659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H I 0.218287 -0.210050 -0.215906 -0.132777 -0.132779 0.107881 0.107868 0.056322 -0.055847 0.066029 -0.241996 0.041828 0.033225 0.033170 0.066019 -0.055844 0.056315 -0.241971 0.041827 0.033170 0.033223 0.186914 0.047098 0.047102 0.065040 0.065040 -0.101324 0.178242 -0.101331 0.178238 -0.173011 -0.00000 -1.58990407e+00 -5.09324380e-05 -2.24783352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0411 -0.0001 -5.7134 6.9981 -128.9097 -115.3574 -142.6232 0.0025 10.9684 -0.0017 0.0538 13.6060 -13.6598 0.0025 10.9684 -0.0017 -152.1731 -0.0040 97.2697 5.7359 0.0197 -18.8151 -33.3684 0.0080 -0.7116 0.0002 -3446.3286 -2815.3881 -1429.4353 0.0621 106.8551 -0.0143 0.0099 -40.7833 0.0184 -954.5551 -755.4776 -794.4877 -0.0140 -10.7999 -0.0175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1155.5703811 6.062E-9 1.439E-5 0.6788493,10.1157264,-10.7945758,-0.0009858,-7.7187114,-0.0031085 C01 [X(C14H10B1I1N4O1)] 1.6790138 0.0000351 -2.1820777 0.000008207 -0.000001253 -0.000003634 -0.000000504 0.000000338 -0.000000640 0.000008488 0.000000007 -0.000006235 0.000008520 0.000000955 0.000012542 0.000006497 0.000004274 0.000015676 -0.000010527 -0.000023678 -0.000025486 -0.000013229 0.000017885 -0.000014372 -0.000002540 0.000008380 -0.000002490 -0.000005699 -0.000003692 0.000000316 0.000001095 -0.000002339 0.000006106 -0.000015440 0.000023546 0.000006669 -0.000000810 0.000001628 -0.000001311 0.000000486 0.000001017 0.000001282 -0.000001362 0.000000681 -0.000003921 0.000005046 0.000005042 0.000006054 -0.000006970 0.000004449 0.000000450 -0.000004295 -0.000011407 -0.000002100 -0.000008003 -0.000014988 0.000004128 -0.000000729 -0.000001067 -0.000001109 -0.000001267 -0.000000841 -0.000003179 0.000000669 -0.000001052 0.000000648 0.000036531 0.000005499 -0.000026702 -0.000007276 0.000022001 0.000041129 -0.000041771 -0.000027906 -0.000026035 0.000001349 0.000000123 0.000004802 -0.000001963 -0.000000355 -0.000002664 0.000028030 0.000016377 -0.000026505 -0.000015126 -0.000002068 0.000003322 0.000057952 -0.000026513 0.000007182 -0.000021478 0.000005190 0.000020504 -0.000003882 -0.000000234 0.000015576 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:-2.6545,-.0003,-.3557;-3.865,-.0003,-.2566;.3381,-.0001,-.153;-1.8985,-1.2897,-.4629;-1.8986,1.2892,-.4631;-.4937,1.3331,-.4481;-.4936,-1.3335,-.4479;-2.6207,2.4755,-.6129;-1.9273,3.667,-.7754;-.5333,3.6162,-.8046;.1642,2.4949,-.6467;-3.7121,2.4337,-.6052;-2.4472,4.6188,-.8944;.0461,4.5317,-.9663;-.533,-3.6167,-.8039;-1.927,-3.6676,-.7746;-2.6205,-2.4762,-.6124;.1644,-2.4952,-.6462;-3.7119,-2.4345,-.6047;.0465,-4.5322,-.9653;-2.4468,-4.6194,-.8934;1.7768,-.0001,-.8332;3.7113,-.6824,-1.693;3.7112,.6825,-1.693;4.4644,-1.3892,-2.0258;4.4643,1.3893,-2.0259;2.5046,-1.0715,-1.1603;2.0708,-1.9976,-1.0183;2.5044,1.0715,-1.1606;2.0704,1.9975,-1.019;.7692,.0001,2.1269; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C14H10BIN4O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:-2.6545,-.0003,-.3557;-3.865,-.0003,-.2566;.3381,-.0001,-.153;-1.8985,-1.2897,-.4629;-1.8986,1.2892,-.4631;-.4937,1.3331,-.4481;-.4936,-1.3335,-.4479;-2.6207,2.4755,-.6129;-1.9273,3.667,-.7754;-.5333,3.6162,-.8046;.1642,2.4949,-.6467;-3.7121,2.4337,-.6052;-2.4472,4.6188,-.8944;.0461,4.5317,-.9663;-.533,-3.6167,-.8039;-1.927,-3.6676,-.7746;-2.6205,-2.4762,-.6124;.1644,-2.4952,-.6462;-3.7119,-2.4345,-.6047;.0465,-4.5322,-.9653;-2.4468,-4.6194,-.8934;1.7768,-.0001,-.8332;3.7113,-.6824,-1.693;3.7112,.6825,-1.693;4.4644,-1.3892,-2.0258;4.4643,1.3893,-2.0259;2.5046,-1.0715,-1.1603;2.0708,-1.9976,-1.0183;2.5044,1.0715,-1.1606;2.0704,1.9975,-1.019;.7692,.0001,2.1269; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_I.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 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 27 26 29 28 30 1.2145 1.4986 1.4986 1.5989 1.5989 1.5914 2.3202 1.4057 1.3969 1.4057 1.3969 1.3498 1.3498 1.3881 1.0922 1.3952 1.091 1.33 1.0955 1.3952 1.33 1.0955 1.3881 1.091 1.0922 1.3359 1.3359 1.3649 1.0851 1.3752 1.0851 1.3752 1.0325 1.0325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 23 22 22 24 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 27 27 26 29 29 23 28 28 24 30 30 120.5719 120.5719 118.7375 112.9966 113.04 106.1396 113.0428 106.1399 104.5982 122.0234 118.5356 119.4246 122.0231 118.5361 119.4243 119.7276 119.4228 120.8285 119.7268 119.424 120.8279 118.9007 118.9007 122.1972 118.0532 121.5713 120.3676 123.5178 120.0706 116.4116 119.1774 123.5178 120.0707 116.4115 118.0531 120.3679 121.5713 118.9009 118.9008 122.1969 119.1778 126.6655 126.6653 106.6537 130.6427 106.4327 122.9246 130.6428 106.4325 122.9248 110.2397 117.1815 132.5104 110.2397 117.1842 132.5083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 27 27 24 24 25 25 23 23 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 27 27 27 27 29 29 29 29 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 23 28 23 28 24 30 24 30 26 29 26 29 22 28 22 28 22 30 22 30 -173.6889 7.7956 10.2498 -168.2658 173.6873 -7.7977 -10.2514 168.2636 21.9164 -159.7432 151.9 -29.7596 -94.0083 84.3321 -21.9177 159.7491 -151.8999 29.7669 94.0067 -84.3265 -155.801 25.8275 -25.8409 155.7876 89.1799 -89.1915 6.6923 -174.9984 -174.8049 3.5044 177.044 -2.5388 -1.5111 178.9062 -6.6894 174.994 174.8084 -3.5082 -177.0419 2.54 1.5126 -178.9055 -175.6283 2.6934 175.6247 -2.6897 1.1151 -179.9006 -178.4523 0.532 -2.0183 177.863 178.9847 -1.134 0.0926 -179.7927 2.0177 -178.9839 -177.8639 1.1345 -0.0941 179.7914 -1.1145 178.4538 179.8997 -0.5319 -178.2327 4.3974 0.4038 -176.966 178.2208 -4.3983 -0.4158 176.9652 0.0042 179.9583 -179.9724 -0.0184 -0.2397 176.5859 179.7815 -3.393 0.2707 -176.5684 -179.7709 3.39 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00600 0.00726 0.00779 0.01161 0.01208 0.01279 0.01421 0.01595 0.01792 0.01823 0.02016 0.02067 0.02121 0.02260 0.02313 0.02444 0.02738 0.02785 0.02969 0.02979 0.03153 0.03651 0.03966 0.03968 0.04597 0.05163 0.05846 0.06043 0.06543 0.09424 0.09513 0.10002 0.10523 0.10543 0.10548 0.10937 0.11607 0.11627 0.12758 0.13212 0.13361 0.15891 0.16323 0.19005 0.19217 0.20223 0.20769 0.20801 0.21113 0.22233 0.22759 0.22900 0.23525 0.24635 0.25191 0.26412 0.27924 0.29565 0.34648 0.34954 0.35557 0.35656 0.36251 0.36734 0.36766 0.36892 0.37278 0.38456 0.38594 0.39161 0.39867 0.40207 0.43452 0.45180 0.45300 0.46449 0.47052 0.47342 0.49034 0.50160 0.52162 0.52407 0.54285 0.57170 0.58419 0.61058 0.88126 Angle between quadratic step and forces= 59.30 degrees. 1 2 0.00029705 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.29510 2.83189 2.83188 3.02155 3.02156 3.00734 4.38460 2.65632 2.63972 2.65631 2.63972 2.55074 2.55074 2.62311 2.06395 2.63663 2.06166 2.51327 2.07014 2.63663 2.51327 2.07014 2.62311 2.06166 2.06395 2.52454 2.52454 2.57931 2.05060 2.59880 2.05060 2.59880 1.95106 1.95105 2.10438 2.10438 2.07236 1.97216 1.97292 1.85248 1.97297 1.85249 1.82558 2.12971 2.06884 2.08435 2.12971 2.06885 2.08435 2.08964 2.08432 2.10885 2.08963 2.08434 2.10884 2.07521 2.07521 2.13274 2.06042 2.12182 2.10081 2.15579 2.09563 2.03177 2.08004 2.15579 2.09563 2.03176 2.06041 2.10082 2.12182 2.07521 2.07521 2.13274 2.08005 2.21073 2.21073 1.86146 2.28014 1.85760 2.14544 2.28015 1.85760 2.14544 1.92405 2.04520 2.31274 1.92405 2.04525 2.31271 -3.03144 0.13606 0.17889 -2.93679 3.03142 -0.13610 -0.17892 2.93675 0.38251 -2.78805 2.65115 -0.51940 -1.64075 1.47187 -0.38254 2.78815 -2.65115 0.51953 1.64073 -1.47177 -2.71924 0.45077 -0.45101 2.71901 1.55648 -1.55669 0.11680 -3.05430 -3.05092 0.06116 3.09000 -0.04431 -0.02637 3.12250 -0.11675 3.05422 3.05098 -0.06123 -3.08996 0.04433 0.02640 -3.12249 -3.06529 0.04701 3.06523 -0.04694 0.01946 -3.13986 -3.11458 0.00928 -0.03523 3.10430 3.12387 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0.00028 0.00016 -0.00021 0.00045 0.00008 0.00045 0.00008 -0.00014 0.00011 -0.00045 -0.00020 -0.00042 -0.00018 -0.00005 0.00008 0.00016 0.00029 0.00004 0.00017 0.00019 -0.00005 0.00018 -0.00007 0.00004 0.00003 0.00005 0.00004 -0.00025 0.00013 -0.00024 0.00013 -0.00008 -0.00005 -0.00008 -0.00005 0.00026 -0.00011 -0.00020 0.00005 0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00004 0.00008 0.00000 0.00001 0.00005 0.00006 -0.00001 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00015 0.00004 0.00004 -0.00007 0.00005 -0.00003 0.00017 0.00008 -0.00007 0.00016 0.00008 0.00032 -0.00023 -0.00011 -0.00009 0.00003 -0.00031 -0.00019 -0.00010 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00027 -0.00002 0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00000 -0.00005 -0.00000 -0.00005 0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00017 -0.00014 0.00012 -0.00015 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00010 0.00014 -0.00003 -0.00015 0.00018 -0.00018 -0.00016 -0.00025 -0.00024 0.00020 0.00020 0.00028 0.00028 0.00016 -0.00021 0.00045 0.00008 0.00045 0.00008 -0.00014 0.00011 -0.00045 -0.00020 -0.00042 -0.00018 -0.00005 0.00008 0.00016 0.00029 0.00004 0.00017 0.00019 -0.00005 0.00018 -0.00007 0.00004 0.00003 0.00005 0.00004 -0.00025 0.00013 -0.00024 0.00013 -0.00008 -0.00005 -0.00008 -0.00005 0.00026 -0.00011 -0.00020 0.00005 0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00004 0.00008 0.00000 0.00001 0.00005 0.00006 -0.00001 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00015 0.00004 0.00004 -0.00007 0.00005 -0.00003 0.00017 0.00008 -0.00007 0.00016 0.00008 0.00032 -0.00023 -0.00011 -0.00009 0.00003 -0.00031 -0.00019 -0.00010 0.00002 2.29510 2.83188 2.83188 3.02156 3.02156 3.00738 4.38487 2.65630 2.63974 2.65630 2.63974 2.55077 2.55077 2.62309 2.06395 2.63664 2.06166 2.51325 2.07014 2.63664 2.51325 2.07014 2.62309 2.06166 2.06395 2.52451 2.52451 2.57928 2.05060 2.59875 2.05060 2.59875 1.95110 1.95110 2.10436 2.10436 2.07239 1.97213 1.97309 1.85234 1.97309 1.85234 1.82558 2.12970 2.06883 2.08437 2.12970 2.06883 2.08437 2.08964 2.08434 2.10883 2.08964 2.08434 2.10883 2.07520 2.07522 2.13274 2.06041 2.12183 2.10080 2.15580 2.09561 2.03178 2.08005 2.15580 2.09561 2.03178 2.06041 2.10080 2.12183 2.07520 2.07521 2.13274 2.08005 2.21071 2.21071 1.86149 2.28012 1.85761 2.14545 2.28012 1.85761 2.14545 1.92401 2.04510 2.31288 1.92401 2.04510 2.31288 -3.03162 0.13589 0.17864 -2.93703 3.03162 -0.13589 -0.17864 2.93703 0.38267 -2.78825 2.65160 -0.51932 -1.64031 1.47195 -0.38267 2.78826 -2.65160 0.51933 1.64031 -1.47195 -2.71929 0.45085 -0.45085 2.71930 1.55652 -1.55652 0.11700 -3.05435 -3.05074 0.06110 3.09004 -0.04428 -0.02632 3.12254 -0.11700 3.05435 3.05074 -0.06110 -3.09004 0.04428 0.02632 -3.12254 -3.06503 0.04690 3.06503 -0.04690 0.01947 -3.13981 -3.11460 0.00930 -0.03522 3.10426 3.12384 -0.01986 0.00166 -3.13789 0.03522 -3.12384 -3.10426 0.01986 -0.00166 3.13789 -0.01947 3.11460 3.13981 -0.00930 -3.11059 0.07679 0.00709 -3.08871 3.11059 -0.07679 -0.00709 3.08871 0.00000 3.14103 -3.14103 -0.00000 -0.00442 3.08190 3.13769 -0.05919 0.00442 -3.08189 -3.13769 0.05919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001081 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.813439e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 27 26 29 28 30 1.2145 1.4986 1.4986 1.5989 1.5989 1.5914 2.3202 1.4057 1.3969 1.4057 1.3969 1.3498 1.3498 1.3881 1.0922 1.3952 1.091 1.33 1.0955 1.3952 1.33 1.0955 1.3881 1.091 1.0922 1.3359 1.3359 1.3649 1.0851 1.3752 1.0851 1.3752 1.0325 1.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 23 22 22 24 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 27 27 26 29 29 23 28 28 24 30 30 120.5719 120.5719 118.7375 112.9966 113.04 106.1396 113.0428 106.1399 104.5982 122.0234 118.5356 119.4246 122.0231 118.5361 119.4243 119.7276 119.4228 120.8285 119.7268 119.424 120.8279 118.9007 118.9007 122.1972 118.0532 121.5713 120.3676 123.5178 120.0706 116.4116 119.1774 123.5178 120.0707 116.4115 118.0531 120.3679 121.5713 118.9009 118.9008 122.1969 119.1778 126.6655 126.6653 106.6537 130.6427 106.4327 122.9246 130.6428 106.4325 122.9248 110.2397 117.1815 132.5104 110.2397 117.1842 132.5083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 27 27 24 24 25 25 23 23 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 27 27 27 27 29 29 29 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 23 28 23 28 24 30 24 30 26 29 26 29 22 28 22 28 22 30 22 -173.6889 7.7956 10.2498 -168.2658 173.6873 -7.7977 -10.2514 168.2636 21.9164 -159.7432 151.9 -29.7596 -94.0083 84.3321 -21.9177 159.7491 -151.8999 29.7669 94.0067 -84.3265 -155.801 25.8275 -25.8409 155.7876 89.1799 -89.1915 6.6923 -174.9984 -174.8049 3.5044 177.044 -2.5388 -1.5111 178.9062 -6.6894 174.994 174.8084 -3.5082 -177.0419 2.54 1.5126 -178.9055 -175.6283 2.6934 175.6247 -2.6897 1.1151 -179.9006 -178.4523 0.532 -2.0183 177.863 178.9847 -1.134 0.0926 -179.7927 2.0177 -178.9839 -177.8639 1.1345 -0.0941 179.7914 -1.1145 178.4538 179.8997 -0.5319 -178.2327 4.3974 0.4038 -176.966 178.2208 -4.3983 -0.4158 176.9652 0.0042 179.9583 -179.9724 -0.0184 -0.2397 176.5859 179.7815 -3.393 0.2707 -176.5684 -179.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 356 A 356 637 378 80 80 1832.9474062882 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0256143199 0.000000 1.214512 0.000000 2.999496 4.204370 0.000000 1.498571 2.360542 2.600285 0.000000 1.498568 2.360540 2.600285 2.578931 0.000000 2.540777 3.630449 1.598933 2.975376 1.405659 0.000000 2.540786 3.630458 1.598940 1.405662 2.975382 2.666608 0.000000 2.489377 2.793762 3.885247 3.836845 1.396881 2.420004 4.365855 0.000000 3.762173 4.180080 4.355153 4.966658 2.398391 2.758500 5.212276 1.388091 0.000000 4.216630 4.947695 3.776472 5.103778 2.719483 2.311081 4.962680 2.386453 1.395245 0.000000 3.775651 4.755249 2.549310 4.314107 2.396346 1.349791 3.889535 2.785181 2.401011 1.329965 0.000000 2.665555 2.463666 4.746827 4.144110 2.149154 3.404990 4.957378 1.092197 2.176079 3.397447 3.876982 0.000000 4.654976 4.873721 5.444405 5.949583 3.401897 3.848449 6.280539 2.168590 1.090984 2.162413 3.375115 2.541267 0.000000 5.310868 6.028249 4.613530 6.158275 3.814330 3.284988 5.912788 3.385949 2.162978 1.095471 2.065188 4.319233 2.495770 0.000000 4.216633 4.947687 3.776492 2.719481 5.103793 4.962703 2.311088 6.442839 7.415991 7.232857 6.153170 6.837668 8.455448 8.170584 0.000000 3.762171 4.180067 4.355165 2.398390 4.966663 5.212286 2.758510 6.184302 7.334605 7.415983 6.508857 6.359376 8.303537 8.435581 1.395243 0.000000 2.489369 2.793748 3.885246 1.396877 3.836839 4.365849 2.420008 4.951697 6.184294 6.442822 5.697945 5.029786 7.102638 7.506433 2.386449 1.388090 0.000000 3.775658 4.755249 2.549333 2.396344 4.314126 3.889561 1.349793 5.697964 6.508866 6.153170 4.990101 6.270876 7.582280 7.035276 1.329967 2.401010 2.785176 0.000000 2.665542 2.463644 4.746822 2.149151 4.144098 4.957367 3.404995 5.029781 6.359366 6.837651 6.270855 4.868195 7.171561 7.923433 3.397442 2.176076 1.092197 3.876977 0.000000 5.310872 6.028242 4.613552 3.814328 6.158293 5.912816 3.284993 7.506453 8.435593 8.170588 7.035281 7.923452 9.484918 9.063972 1.095471 2.162977 3.385946 2.065188 4.319230 0.000000 4.654969 4.873699 5.444417 3.401895 5.949585 6.280548 3.848458 7.102643 8.303536 8.455441 7.582272 7.171566 9.238189 9.484908 2.162414 1.090984 2.168589 3.375117 2.541261 2.495774 0.000000 4.456982 5.671181 1.591416 3.912573 3.912537 2.661005 2.661054 5.051279 5.212604 4.291232 2.976565 6.008611 6.259320 4.852883 4.291370 5.212714 5.051343 2.976698 6.008662 4.853041 6.259439 0.000000 6.540436 7.741355 3.770367 5.775107 6.072163 4.826414 4.433421 7.157782 7.180080 6.106051 4.875632 8.124069 8.164971 6.414796 5.235870 6.445548 6.669094 4.118558 7.704377 5.364843 7.352612 2.224207 0.000000 6.540443 7.741360 3.770366 6.072231 5.775055 4.433360 4.826489 6.668986 6.445360 5.235635 4.118363 7.704284 7.352393 5.364547 6.106290 7.180278 7.157905 4.875833 8.124177 6.415088 8.165199 2.224210 1.364912 0.000000 7.442978 8.627769 4.739598 6.552843 7.078448 5.872256 5.203365 8.193409 8.245191 7.177911 5.956496 9.137206 9.227429 7.463377 5.606177 6.899800 7.305865 4.649413 8.364464 5.524673 7.712420 3.251980 1.085131 2.229328 0.000000 7.442978 8.627765 4.739597 7.078515 6.552783 5.203303 5.872331 7.305739 6.899586 5.605919 4.649214 8.364351 7.712166 5.524339 7.178162 8.245400 8.193536 5.956702 9.137316 7.463690 9.227672 3.251984 2.229329 1.085131 2.778491 0.000000 5.330264 6.521968 2.618467 4.463353 5.044568 3.908899 3.092800 6.257035 6.499529 5.597326 4.296558 7.158393 7.547852 6.121988 3.978940 5.150504 5.342295 2.787096 6.388360 4.249365 6.097136 1.335927 1.375224 2.194591 2.165868 3.262706 0.000000 5.172727 6.308962 2.782257 4.070018 5.183408 4.242114 2.709713 6.494909 6.937706 6.192060 4.894424 7.297222 8.012711 6.836272 3.073632 4.339451 4.733100 2.005120 5.813899 3.244256 5.224756 2.027514 2.208184 3.213881 2.667352 4.267915 1.032457 0.000000 5.330167 6.521862 2.618469 5.044532 4.463212 3.092679 3.908906 5.342096 5.150250 3.978666 2.786861 6.388166 6.096861 4.249068 5.597446 6.499591 6.257027 4.296678 7.158358 6.122152 7.547926 1.335931 2.194587 1.375224 3.262702 2.165870 2.142978 3.102792 0.000000 5.172584 6.308799 2.782303 5.183335 4.069831 2.709582 4.242112 4.732836 4.339130 3.073302 2.004860 5.813633 5.224412 3.243915 6.192139 6.937716 6.494848 4.894524 7.297124 6.836395 8.012725 2.027543 3.213863 2.208162 4.267892 2.667321 3.102802 3.995088 1.032452 0.000000 4.229101 5.211205 2.320229 3.935335 3.935348 3.162686 3.162699 5.012566 5.398188 4.833881 3.779251 5.785241 6.387905 5.534116 4.833827 5.398137 5.012528 3.779213 5.785198 5.534049 6.387841 3.126876 4.869606 4.869545 5.729735 5.729652 3.868496 3.946755 3.868624 3.947031 0.000000 C14H10BIN4O 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 0 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:2.6651,-.0004,-.2962;3.8706,-.0005,-.1485;-.3333,0,-.2139;1.9142,1.2892,-.4338;1.9139,-1.2897,-.4337;.5095,-1.3334,-.4752;.5098,1.3332,-.4754;2.6412,-2.4762,-.5542;1.9546,-3.6676,-.7442;.5629,-3.6165,-.8295;-.1401,-2.495,-.6999;3.7314,-2.4346,-.5026;2.4787,-4.6194,-.8421;-.0096,-4.532,-1.0142;.5639,3.6163,-.8298;1.9556,3.667,-.7445;2.6418,2.4755,-.5544;-.1394,2.4951,-.7001;3.732,2.4336,-.5028;-.0084,4.532,-1.0145;2.4799,4.6187,-.8425;-1.7435,.0001,-.9515;-3.6417,.6827,-1.8884;-3.6419,-.6822,-1.8882;-4.3807,1.3896,-2.2514;-4.3811,-1.3889,-2.251;-2.4574,1.0717,-1.3077;-2.0294,1.9977,-1.1485;-2.4575,-1.0713,-1.3077;-2.0297,-1.9974,-1.1486;-.8557,.0002,2.0467; 0.2609809 0.2362532 0.1953308 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= 377 377 377 377 377 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1155.57038111347 -1155.57038111 1 9.626218744423e+02 -6.290190138062e+03 2.339076090538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572569072 LenY= 1572425747 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.30D-14 1.04D-09 XBig12= 1.33D+02 3.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.30D-14 1.04D-09 XBig12= 2.25D+01 7.30D-01. 93 vectors produced by pass 2 Test12= 2.30D-14 1.04D-09 XBig12= 4.12D-01 1.01D-01. 93 vectors produced by pass 3 Test12= 2.30D-14 1.04D-09 XBig12= 6.20D-03 1.23D-02. 93 vectors produced by pass 4 Test12= 2.30D-14 1.04D-09 XBig12= 6.87D-05 1.22D-03. 93 vectors produced by pass 5 Test12= 2.30D-14 1.04D-09 XBig12= 4.71D-07 8.02D-05. 93 vectors produced by pass 6 Test12= 2.30D-14 1.04D-09 XBig12= 3.08D-09 5.98D-06. 52 vectors produced by pass 7 Test12= 2.30D-14 1.04D-09 XBig12= 1.85D-11 3.27D-07. 4 vectors produced by pass 8 Test12= 2.30D-14 1.04D-09 XBig12= 9.20D-14 2.97D-08. 3 vectors produced by pass 9 Test12= 2.30D-14 1.04D-09 XBig12= 8.18D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 710 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.003 0.003 249.631 7.962 -0.003 148.333 275.956 0.001 274.632 8.997 -0.003 180.009 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT8040.700S 2024-09-25T14:11:32.000 -19.24409 -14.52473 -14.52471 -14.45250 -14.45249 -10.38891 -10.38018 -10.36710 -10.36650 -10.34724 -10.34724 -10.32846 -10.32846 -10.32380 -10.32379 -10.31387 -10.31386 -10.30990 -10.30985 -6.90432 -6.84487 -4.92338 -4.91337 -4.91302 -1.95742 -1.95451 -1.95419 -1.94566 -1.94566 -1.16706 -1.13348 -1.04489 -1.04426 -1.02245 -0.91089 -0.90295 -0.89420 -0.87647 -0.85315 -0.76828 -0.76248 -0.74918 -0.74840 -0.72805 -0.72044 -0.70646 -0.68851 -0.64887 -0.62525 -0.61541 -0.59934 -0.58821 -0.57647 -0.57501 -0.56449 -0.56163 -0.55351 -0.55254 -0.52546 -0.51459 -0.50176 -0.50072 -0.49490 -0.48651 -0.48404 -0.47431 -0.44707 -0.42909 -0.42405 -0.40122 -0.37585 -0.36701 -0.35809 -0.35648 -0.34509 -0.33676 -0.33366 -0.31507 -0.29280 -0.29102 -0.01407 0.01426 0.04269 0.04942 0.06259 0.07886 0.12660 0.13144 0.15060 0.15392 0.16657 0.16921 0.18381 0.19298 0.19990 0.20993 0.22038 0.22255 0.23547 0.23680 0.24560 0.25224 0.26205 0.27433 0.28782 0.29052 0.31060 0.32143 0.33110 0.34263 0.35799 0.35838 0.36007 0.36736 0.37290 0.38195 0.39064 0.39164 0.41079 0.41681 0.43843 0.45011 0.46763 0.46957 0.47585 0.47954 0.48106 0.49432 0.50136 0.51698 0.51771 0.52280 0.52508 0.53204 0.53469 0.53658 0.54583 0.54614 0.55155 0.56464 0.56729 0.57164 0.58610 0.59155 0.59961 0.60222 0.61904 0.62258 0.62949 0.63996 0.64329 0.65742 0.67154 0.67784 0.68038 0.70527 0.71055 0.71547 0.72138 0.72298 0.72466 0.72764 0.73769 0.74712 0.75419 0.75945 0.76499 0.77081 0.78010 0.78665 0.79486 0.79989 0.80934 0.81095 0.82070 0.82253 0.83680 0.84531 0.84999 0.85900 0.86773 0.87047 0.88780 0.88990 0.90285 0.92197 0.93654 0.94827 0.97263 0.97780 0.98934 1.00733 1.02138 1.04610 1.04710 1.05645 1.06127 1.09402 1.10934 1.13271 1.14673 1.17330 1.17665 1.19065 1.20133 1.20376 1.21936 1.23738 1.24079 1.26293 1.26587 1.28969 1.29037 1.30173 1.30677 1.32065 1.32720 1.34225 1.35834 1.36646 1.37301 1.37617 1.37892 1.39844 1.40156 1.41006 1.42549 1.44435 1.45400 1.46360 1.46929 1.52008 1.52801 1.55788 1.56520 1.60657 1.61117 1.61721 1.62849 1.66399 1.67661 1.71002 1.74796 1.77027 1.77593 1.78205 1.78293 1.78549 1.80598 1.81147 1.81313 1.82173 1.83627 1.84412 1.84418 1.85419 1.86797 1.87313 1.87641 1.88320 1.91466 1.94313 1.94536 1.96013 1.96964 1.97846 1.99877 2.00181 2.00943 2.02095 2.02706 2.02829 2.04099 2.05562 2.07065 2.07636 2.09812 2.12052 2.13100 2.13277 2.14459 2.18716 2.19158 2.20504 2.22350 2.23025 2.23271 2.25194 2.28112 2.28625 2.32261 2.33810 2.34213 2.36819 2.36846 2.37924 2.39435 2.42710 2.44343 2.45430 2.46033 2.48320 2.49745 2.50011 2.50684 2.50770 2.53185 2.54845 2.56756 2.57824 2.61217 2.66304 2.67100 2.67915 2.68795 2.73555 2.75422 2.77941 2.79047 2.80360 2.80681 2.81087 2.82186 2.83280 2.84687 2.85921 2.89302 2.90359 2.90973 2.93011 2.93514 2.95974 3.00566 3.04550 3.06185 3.09695 3.09782 3.12635 3.18600 3.19395 3.19950 3.24056 3.26129 3.37156 3.44939 3.46075 3.48658 3.60070 3.66693 3.72107 3.74706 3.75077 18.89960 18.90063 19.16394 56.70659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H I 0.218286 -0.210050 -0.215906 -0.132778 -0.132779 0.107881 0.107868 0.056322 -0.055847 0.066029 -0.241996 0.041828 0.033225 0.033170 0.066019 -0.055844 0.056315 -0.241971 0.041827 0.033170 0.033223 0.186914 0.047097 0.047102 0.065040 0.065040 -0.101324 0.178242 -0.101331 0.178238 -0.173011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 15 16 17 18 22 23 24 27 29 31 C O B C C C C C C C N C C C N C C C N N I 0.218286 -0.210050 -0.215906 -0.132778 -0.132779 0.107881 0.107868 0.098149 -0.022622 0.099199 -0.241996 0.099189 -0.022621 0.098142 -0.241971 0.186914 0.112137 0.112142 0.076919 0.076907 -0.173011 -0.00000 -1.58990451e+00 -5.11660576e-05 -2.24783552e+00 2.35003435e+02 3.22164964e-03 2.49631052e+02 7.96162242e+00 -3.11080231e-03 1.48333331e+02 -2.9000 -0.0009 -0.0005 -0.0003 0.8789 3.1677 50.1682 58.3014 61.3148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.1682 58.3012 61.3146 65.8824 100.7148 119.2032 145.8724 151.7771 206.6531 226.0843 245.5200 259.2803 283.3382 290.8452 345.4581 362.5442 422.3010 423.7280 468.2246 473.0168 526.7591 578.2697 629.9946 639.5870 643.4492 676.9552 699.7058 742.9364 753.1164 766.8347 778.1858 794.3403 821.4110 838.8216 872.3554 873.1532 895.2633 912.0281 929.0036 931.9438 951.1695 969.8734 1003.0816 1005.1339 1015.8902 1040.3479 1043.7820 1077.2951 1088.3082 1092.1962 1117.6733 1121.8214 1130.5330 1173.9449 1191.1095 1196.0366 1233.7613 1286.0355 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1155.5703811 2.836E-9 1.439E-5 0.2302716 0.2463174 -1155.3240637 -1155.3231195 -1155.385327 0.6788484,10.1157302,-10.7945786,-0.0009844,-7.7187125,-0.0031123 C01 [X(C14H10B1I1N4O1)] 1.6790143 0.0000353 -2.1820797 1.3133302 -0.0000155 -0.0426706 -0.0000293 1.699849 -0.0001388 -0.1326977 -0.0001279 0.2303324 -1.2456267 -0.0000174 0.0329219 -0.0000222 -0.7596484 0.0000431 0.0749926 0.000035 -0.3187434 0.591921 0.0000264 0.0296154 0.000028 0.4388989 0.0000298 0.0488707 0.0000253 0.7340879 -0.3948776 -0.1771473 -0.0948904 0.1574812 -0.7390534 -0.0564064 -0.0078118 -0.0576693 -0.0385487 -0.3948862 0.177198 -0.0949492 -0.1574633 -0.7390173 0.0565434 -0.0077901 0.0578113 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0.000000667 -0.000003916 0.000005110 0.000005123 0.000006042 -0.000006965 0.000004447 0.000000437 -0.000004305 -0.000011456 -0.000002107 -0.000008076 -0.000015053 0.000004163 -0.000000745 -0.000001059 -0.000001104 -0.000001281 -0.000000828 -0.000003166 0.000000667 -0.000001048 0.000000650 0.000036544 0.000005565 -0.000026723 -0.000007285 0.000022005 0.000041135 -0.000041822 -0.000027854 -0.000026003 0.000001365 0.000000106 0.000004793 -0.000001971 -0.000000366 -0.000002662 0.000028026 0.000016339 -0.000026509 -0.000015130 -0.000002059 0.000003322 0.000057967 -0.000026513 0.000007190 -0.000021451 0.000005132 0.000020498 -0.000003874 -0.000000236 0.000015585 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:-2.6545,-.0003,-.3557;-3.865,-.0003,-.2566;.3381,-.0001,-.153;-1.8985,-1.2897,-.4629;-1.8986,1.2892,-.4631;-.4937,1.3331,-.4481;-.4936,-1.3335,-.4479;-2.6207,2.4755,-.6129;-1.9273,3.667,-.7754;-.5333,3.6162,-.8046;.1642,2.4949,-.6467;-3.7121,2.4337,-.6052;-2.4472,4.6188,-.8944;.0461,4.5317,-.9663;-.533,-3.6167,-.8039;-1.927,-3.6676,-.7746;-2.6205,-2.4762,-.6124;.1644,-2.4952,-.6462;-3.7119,-2.4345,-.6047;.0465,-4.5322,-.9653;-2.4468,-4.6194,-.8934;1.7768,-.0001,-.8332;3.7113,-.6824,-1.693;3.7112,.6825,-1.693;4.4644,-1.3892,-2.0258;4.4643,1.3893,-2.0259;2.5046,-1.0715,-1.1603;2.0708,-1.9976,-1.0183;2.5044,1.0715,-1.1606;2.0704,1.9975,-1.019;.7692,.0001,2.1269; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C14H10BIN4O)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:-2.6545,-.0003,-.3557;-3.865,-.0003,-.2566;.3381,-.0001,-.153;-1.8985,-1.2897,-.4629;-1.8986,1.2892,-.4631;-.4937,1.3331,-.4481;-.4936,-1.3335,-.4479;-2.6207,2.4755,-.6129;-1.9273,3.667,-.7754;-.5333,3.6162,-.8046;.1642,2.4949,-.6467;-3.7121,2.4337,-.6052;-2.4472,4.6188,-.8944;.0461,4.5317,-.9663;-.533,-3.6167,-.8039;-1.927,-3.6676,-.7746;-2.6205,-2.4762,-.6124;.1644,-2.4952,-.6462;-3.7119,-2.4345,-.6047;.0465,-4.5322,-.9653;-2.4468,-4.6194,-.8934;1.7768,-.0001,-.8332;3.7113,-.6824,-1.693;3.7112,.6825,-1.693;4.4644,-1.3892,-2.0258;4.4643,1.3893,-2.0259;2.5046,-1.0715,-1.1603;2.0708,-1.9976,-1.0183;2.5044,1.0715,-1.1606;2.0704,1.9975,-1.019;.7692,.0001,2.1269; chk=18_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 929 A 810 A 810 1299 929 80 80 1832.9474062882 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0256143199 0.000000 1.214512 0.000000 2.999496 4.204370 0.000000 1.498571 2.360542 2.600285 0.000000 1.498568 2.360540 2.600285 2.578931 0.000000 2.540777 3.630449 1.598933 2.975376 1.405659 0.000000 2.540786 3.630458 1.598940 1.405662 2.975382 2.666608 0.000000 2.489377 2.793762 3.885247 3.836845 1.396881 2.420004 4.365855 0.000000 3.762173 4.180080 4.355153 4.966658 2.398391 2.758500 5.212276 1.388091 0.000000 4.216630 4.947695 3.776472 5.103778 2.719483 2.311081 4.962680 2.386453 1.395245 0.000000 3.775651 4.755249 2.549310 4.314107 2.396346 1.349791 3.889535 2.785181 2.401011 1.329965 0.000000 2.665555 2.463666 4.746827 4.144110 2.149154 3.404990 4.957378 1.092197 2.176079 3.397447 3.876982 0.000000 4.654976 4.873721 5.444405 5.949583 3.401897 3.848449 6.280539 2.168590 1.090984 2.162413 3.375115 2.541267 0.000000 5.310868 6.028249 4.613530 6.158275 3.814330 3.284988 5.912788 3.385949 2.162978 1.095471 2.065188 4.319233 2.495770 0.000000 4.216633 4.947687 3.776492 2.719481 5.103793 4.962703 2.311088 6.442839 7.415991 7.232857 6.153170 6.837668 8.455448 8.170584 0.000000 3.762171 4.180067 4.355165 2.398390 4.966663 5.212286 2.758510 6.184302 7.334605 7.415983 6.508857 6.359376 8.303537 8.435581 1.395243 0.000000 2.489369 2.793748 3.885246 1.396877 3.836839 4.365849 2.420008 4.951697 6.184294 6.442822 5.697945 5.029786 7.102638 7.506433 2.386449 1.388090 0.000000 3.775658 4.755249 2.549333 2.396344 4.314126 3.889561 1.349793 5.697964 6.508866 6.153170 4.990101 6.270876 7.582280 7.035276 1.329967 2.401010 2.785176 0.000000 2.665542 2.463644 4.746822 2.149151 4.144098 4.957367 3.404995 5.029781 6.359366 6.837651 6.270855 4.868195 7.171561 7.923433 3.397442 2.176076 1.092197 3.876977 0.000000 5.310872 6.028242 4.613552 3.814328 6.158293 5.912816 3.284993 7.506453 8.435593 8.170588 7.035281 7.923452 9.484918 9.063972 1.095471 2.162977 3.385946 2.065188 4.319230 0.000000 4.654969 4.873699 5.444417 3.401895 5.949585 6.280548 3.848458 7.102643 8.303536 8.455441 7.582272 7.171566 9.238189 9.484908 2.162414 1.090984 2.168589 3.375117 2.541261 2.495774 0.000000 4.456982 5.671181 1.591416 3.912573 3.912537 2.661005 2.661054 5.051279 5.212604 4.291232 2.976565 6.008611 6.259320 4.852883 4.291370 5.212714 5.051343 2.976698 6.008662 4.853041 6.259439 0.000000 6.540436 7.741355 3.770367 5.775107 6.072163 4.826414 4.433421 7.157782 7.180080 6.106051 4.875632 8.124069 8.164971 6.414796 5.235870 6.445548 6.669094 4.118558 7.704377 5.364843 7.352612 2.224207 0.000000 6.540443 7.741360 3.770366 6.072231 5.775055 4.433360 4.826489 6.668986 6.445360 5.235635 4.118363 7.704284 7.352393 5.364547 6.106290 7.180278 7.157905 4.875833 8.124177 6.415088 8.165199 2.224210 1.364912 0.000000 7.442978 8.627769 4.739598 6.552843 7.078448 5.872256 5.203365 8.193409 8.245191 7.177911 5.956496 9.137206 9.227429 7.463377 5.606177 6.899800 7.305865 4.649413 8.364464 5.524673 7.712420 3.251980 1.085131 2.229328 0.000000 7.442978 8.627765 4.739597 7.078515 6.552783 5.203303 5.872331 7.305739 6.899586 5.605919 4.649214 8.364351 7.712166 5.524339 7.178162 8.245400 8.193536 5.956702 9.137316 7.463690 9.227672 3.251984 2.229329 1.085131 2.778491 0.000000 5.330264 6.521968 2.618467 4.463353 5.044568 3.908899 3.092800 6.257035 6.499529 5.597326 4.296558 7.158393 7.547852 6.121988 3.978940 5.150504 5.342295 2.787096 6.388360 4.249365 6.097136 1.335927 1.375224 2.194591 2.165868 3.262706 0.000000 5.172727 6.308962 2.782257 4.070018 5.183408 4.242114 2.709713 6.494909 6.937706 6.192060 4.894424 7.297222 8.012711 6.836272 3.073632 4.339451 4.733100 2.005120 5.813899 3.244256 5.224756 2.027514 2.208184 3.213881 2.667352 4.267915 1.032457 0.000000 5.330167 6.521862 2.618469 5.044532 4.463212 3.092679 3.908906 5.342096 5.150250 3.978666 2.786861 6.388166 6.096861 4.249068 5.597446 6.499591 6.257027 4.296678 7.158358 6.122152 7.547926 1.335931 2.194587 1.375224 3.262702 2.165870 2.142978 3.102792 0.000000 5.172584 6.308799 2.782303 5.183335 4.069831 2.709582 4.242112 4.732836 4.339130 3.073302 2.004860 5.813633 5.224412 3.243915 6.192139 6.937716 6.494848 4.894524 7.297124 6.836395 8.012725 2.027543 3.213863 2.208162 4.267892 2.667321 3.102802 3.995088 1.032452 0.000000 4.229101 5.211205 2.320229 3.935335 3.935348 3.162686 3.162699 5.012566 5.398188 4.833881 3.779251 5.785241 6.387905 5.534116 4.833827 5.398137 5.012528 3.779213 5.785198 5.534049 6.387841 3.126876 4.869606 4.869545 5.729735 5.729652 3.868496 3.946755 3.868624 3.947031 0.000000 C14H10BIN4O 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 0 377.89146999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,31,11,18,27,29,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,17.2,18.2,21.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHI/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s23;s27;s22s24;s29;s3;/rC:2.6651,-.0004,-.2962;3.8706,-.0005,-.1485;-.3333,0,-.2139;1.9142,1.2892,-.4338;1.9139,-1.2897,-.4337;.5095,-1.3334,-.4752;.5098,1.3332,-.4754;2.6412,-2.4762,-.5542;1.9546,-3.6676,-.7442;.5629,-3.6165,-.8295;-.1401,-2.495,-.6999;3.7314,-2.4346,-.5026;2.4787,-4.6194,-.8421;-.0096,-4.532,-1.0142;.5639,3.6163,-.8298;1.9556,3.667,-.7445;2.6418,2.4755,-.5544;-.1394,2.4951,-.7001;3.732,2.4336,-.5028;-.0084,4.532,-1.0145;2.4799,4.6187,-.8425;-1.7435,.0001,-.9515;-3.6417,.6827,-1.8884;-3.6419,-.6822,-1.8882;-4.3807,1.3896,-2.2514;-4.3811,-1.3889,-2.251;-2.4574,1.0717,-1.3077;-2.0294,1.9977,-1.1485;-2.4575,-1.0713,-1.3077;-2.0297,-1.9974,-1.1486;-.8557,.0002,2.0467; 0.2609809 0.2362532 0.1953308 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= 921 921 921 921 921 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1156.05820208113 -1156.27274498536 -0.214542904228 -1156.49402706739 -0.221282082029 -1156.49428180367 -0.000254736279 -1156.49432009166 -0.000038287986 -1156.49433131730 -0.000011225641 -1156.49433221285 -0.000000895553 -1156.49433238423 -0.000000171382 -1156.49433240798 -0.000000023747 -1156.49433241412 -0.000000006136 -1156.49433241520 -0.000000001085 -1156.49433241541 -0.000000000213 -1156.49433241539 0.000000000028 -1156.49433242 13 9.678361828849e+02 -6.297113454423e+03 2.339861147155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571118250 LenY= 1570254280 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. PT13838.700S 2024-09-25T14:31:05.000 -19.23520 -14.51378 -14.51377 -14.44338 -14.44337 -10.37852 -10.36984 -10.35503 -10.35431 -10.33530 -10.33529 -10.31894 -10.31894 -10.31240 -10.31239 -10.30231 -10.30231 -10.30160 -10.30160 -6.90835 -6.83998 -4.92548 -4.91787 -4.91764 -1.96007 -1.95783 -1.95762 -1.95106 -1.95106 -1.17323 -1.14595 -1.05324 -1.05266 -1.03179 -0.91913 -0.91079 -0.90056 -0.88371 -0.86077 -0.77450 -0.76704 -0.75335 -0.75114 -0.73234 -0.72583 -0.71254 -0.69129 -0.65350 -0.62563 -0.61885 -0.59805 -0.58780 -0.57646 -0.57483 -0.56532 -0.56350 -0.55522 -0.55141 -0.52663 -0.51633 -0.50406 -0.50150 -0.49595 -0.48607 -0.48447 -0.47517 -0.44770 -0.42870 -0.42417 -0.40250 -0.37639 -0.36789 -0.35976 -0.35942 -0.34687 -0.33770 -0.33575 -0.31697 -0.29812 -0.29654 -0.01816 0.00855 0.03749 0.04522 0.05749 0.07173 0.10447 0.11935 0.12291 0.12305 0.13544 0.14044 0.14804 0.15212 0.16081 0.16645 0.17127 0.17535 0.17624 0.19191 0.19595 0.20322 0.20423 0.20796 0.22469 0.22860 0.23540 0.24281 0.24323 0.25180 0.25260 0.26212 0.26548 0.27561 0.27596 0.28090 0.29156 0.29614 0.29765 0.29818 0.30128 0.30172 0.30810 0.30900 0.31728 0.31854 0.32085 0.32339 0.34314 0.34464 0.35077 0.35302 0.35633 0.36417 0.36745 0.37150 0.38235 0.38839 0.39067 0.40008 0.40935 0.41220 0.41492 0.42245 0.42858 0.43469 0.43647 0.43987 0.44328 0.44717 0.44725 0.46044 0.46521 0.47249 0.47605 0.47824 0.47907 0.48293 0.48552 0.49088 0.49539 0.50295 0.50643 0.50872 0.51331 0.52290 0.52639 0.53973 0.54059 0.54287 0.55078 0.55527 0.55533 0.55908 0.56706 0.57440 0.57792 0.58358 0.58692 0.59471 0.60609 0.61214 0.61965 0.62730 0.63151 0.64205 0.64367 0.66030 0.66639 0.66791 0.66797 0.68147 0.68970 0.69087 0.69748 0.70685 0.71094 0.71630 0.71641 0.72944 0.72991 0.73481 0.74088 0.74672 0.74862 0.75129 0.75365 0.76631 0.76670 0.76959 0.77477 0.78017 0.78072 0.79672 0.79744 0.80465 0.80675 0.81229 0.82485 0.83152 0.83229 0.83471 0.84420 0.85502 0.85740 0.86413 0.88265 0.88677 0.88733 0.89201 0.90365 0.90556 0.91472 0.92284 0.93087 0.93481 0.93985 0.94621 0.96042 0.96176 0.97928 0.98083 0.98484 0.99207 1.00180 1.00398 1.01154 1.01654 1.02692 1.03070 1.03289 1.04273 1.05570 1.05760 1.06248 1.06315 1.07863 1.08569 1.09292 1.10274 1.10350 1.11171 1.11439 1.13412 1.13706 1.13950 1.14211 1.15333 1.16234 1.17279 1.17580 1.18373 1.19136 1.19623 1.20256 1.21156 1.22252 1.22300 1.23392 1.23413 1.25696 1.25843 1.26734 1.26759 1.28086 1.29604 1.30216 1.30608 1.30798 1.31966 1.32864 1.34255 1.34697 1.35095 1.36929 1.37123 1.37825 1.38137 1.38643 1.39008 1.40057 1.40976 1.41238 1.41653 1.42565 1.42643 1.42780 1.44043 1.44182 1.44755 1.45234 1.46509 1.47525 1.47636 1.49204 1.49710 1.51264 1.52093 1.52314 1.52951 1.53166 1.54530 1.56393 1.56725 1.57119 1.57361 1.57795 1.58365 1.58396 1.58710 1.59536 1.60095 1.60628 1.61828 1.61834 1.63783 1.64441 1.66091 1.67503 1.68451 1.68758 1.70039 1.70097 1.70463 1.71236 1.72654 1.72772 1.74209 1.74230 1.74387 1.75049 1.75728 1.75948 1.76737 1.77058 1.78971 1.79224 1.79667 1.80186 1.81368 1.82668 1.83219 1.84696 1.85819 1.86791 1.86880 1.88355 1.88710 1.89637 1.90031 1.90888 1.90960 1.91571 1.92743 1.93320 1.94786 1.96548 1.97704 1.98136 1.99424 2.00355 2.02078 2.03896 2.04802 2.04919 2.05781 2.07293 2.08770 2.09705 2.11030 2.11561 2.13338 2.14431 2.15240 2.18103 2.18312 2.18469 2.21319 2.22463 2.22612 2.22827 2.25503 2.26804 2.27957 2.28907 2.30838 2.31776 2.32502 2.33221 2.34306 2.35964 2.37034 2.39971 2.40486 2.40606 2.41771 2.42553 2.43737 2.44793 2.45527 2.46302 2.46623 2.47945 2.49319 2.50156 2.52191 2.52524 2.53676 2.53884 2.55498 2.57664 2.57847 2.59340 2.60077 2.61445 2.63609 2.64350 2.67020 2.67500 2.68752 2.69449 2.71727 2.74113 2.74421 2.75484 2.76154 2.76282 2.77484 2.78354 2.78634 2.79235 2.79826 2.81030 2.81617 2.82050 2.84470 2.85431 2.85499 2.88447 2.88826 2.89919 2.91863 2.92001 2.93223 2.93853 2.94801 2.95621 2.95941 2.97718 2.98633 2.99825 3.00344 3.00639 3.01026 3.02007 3.02508 3.02938 3.03533 3.04050 3.04378 3.05751 3.05755 3.06361 3.07501 3.08565 3.09093 3.09238 3.11288 3.11634 3.11745 3.12265 3.13067 3.13742 3.14810 3.15208 3.15642 3.16707 3.17073 3.17298 3.17858 3.19378 3.19617 3.20327 3.20487 3.20639 3.20960 3.21480 3.21575 3.22298 3.22889 3.23407 3.25021 3.25703 3.25965 3.26235 3.26337 3.27403 3.28849 3.29705 3.29707 3.30169 3.30789 3.31279 3.31908 3.31915 3.32851 3.34504 3.35203 3.35685 3.36568 3.38345 3.38919 3.39286 3.40521 3.40568 3.41382 3.41545 3.42630 3.42834 3.44413 3.44543 3.45588 3.46115 3.46850 3.47192 3.47911 3.48421 3.49828 3.49848 3.50361 3.50684 3.51498 3.51566 3.52153 3.53465 3.53673 3.55073 3.56382 3.57143 3.57820 3.58320 3.58464 3.59449 3.59909 3.60702 3.62036 3.62720 3.62813 3.64794 3.64927 3.65254 3.65851 3.66991 3.68072 3.68742 3.69349 3.69848 3.71105 3.72000 3.72004 3.72761 3.74852 3.76046 3.76776 3.76793 3.79584 3.80648 3.80877 3.81620 3.82306 3.83523 3.84755 3.84897 3.85681 3.85742 3.87018 3.87214 3.88933 3.89722 3.89861 3.90886 3.92338 3.92369 3.92477 3.93114 3.93902 3.95065 3.95696 3.97036 3.98732 3.99947 4.00153 4.00931 4.00936 4.01708 4.02802 4.03439 4.04645 4.05406 4.06000 4.06440 4.08363 4.09108 4.10969 4.11670 4.12981 4.15614 4.15648 4.16745 4.18540 4.20358 4.20843 4.22919 4.23705 4.24110 4.24179 4.24895 4.27153 4.28394 4.28620 4.29126 4.31216 4.31693 4.32548 4.34339 4.35197 4.36433 4.36589 4.38514 4.39095 4.40336 4.40604 4.41806 4.43199 4.43429 4.45680 4.46441 4.46595 4.47695 4.48714 4.49474 4.49627 4.51620 4.52891 4.53988 4.54077 4.56170 4.57410 4.57534 4.59305 4.59898 4.62415 4.63190 4.63371 4.65289 4.65418 4.67892 4.69756 4.71023 4.73659 4.75304 4.77673 4.78266 4.78290 4.80389 4.82307 4.82375 4.85239 4.86436 4.87324 4.88373 4.88675 4.90183 4.90531 4.92317 4.92928 4.93509 4.97840 4.98968 4.99509 5.01730 5.02988 5.03643 5.06341 5.07199 5.07365 5.08631 5.09581 5.09984 5.10902 5.14860 5.16113 5.18622 5.18876 5.20769 5.20842 5.23528 5.23754 5.24483 5.25321 5.27126 5.29418 5.30231 5.31957 5.32661 5.34260 5.35218 5.36206 5.37997 5.38646 5.39597 5.40127 5.41181 5.41708 5.41766 5.42803 5.44015 5.45334 5.49435 5.51202 5.53072 5.54004 5.56800 5.57031 5.60492 5.62393 5.62985 5.66211 5.68814 5.71048 5.73121 5.73254 5.75301 5.79006 5.79977 5.81289 5.88662 5.88824 5.90762 5.92028 5.97652 5.97913 5.99889 6.03200 6.03422 6.05149 6.07403 6.16932 6.17124 6.23778 6.25811 6.32304 6.50298 6.52483 6.53760 6.56770 6.69563 6.75542 6.78333 6.92538 6.93798 6.96608 7.09162 7.22914 7.30436 15.56930 22.94067 22.99705 23.03011 23.21979 23.22388 23.27116 23.27434 23.34755 23.44301 23.56658 23.59297 23.64801 23.74834 23.84497 32.82419 32.83535 33.00551 33.05286 34.92072 34.92468 35.10899 43.11474 44.14913 119.81654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H I 0.341303 -0.362849 -0.028883 -0.082279 -0.082284 0.124009 0.124037 -0.084624 -0.127335 0.037022 -0.372836 0.135246 0.121472 0.106719 0.037012 -0.127334 -0.084618 -0.372869 0.135245 0.106717 0.121471 0.128454 -0.064155 -0.064177 0.155179 0.155176 -0.098262 0.203095 -0.098258 0.203091 -0.184484 -0.00000 -4.0466 -0.0001 -5.7679 7.0459 -130.0185 -115.0597 -144.0781 0.0028 11.2343 -0.0018 -0.2997 14.6591 -14.3593 0.0028 11.2343 -0.0018 -153.7780 -0.0046 95.2908 6.2577 0.0199 -20.5475 -32.8272 0.0079 -2.5055 0.0002 -3482.9632 -2807.9716 -1460.6357 0.0685 112.9392 -0.0122 0.0076 -38.5807 0.0174 -953.8938 -766.5605 -805.2660 -0.0149 -8.3964 -0.0180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON207 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1156.4943324 RMSD=4.743e-09 Dipole=1.6820321,0.0000364,-2.2034239 Quadrupole=0.4314899,10.8986549,-11.3301448,-0.0010015,-7.9053876,-0.0032417 PG=C01 [X(C14H10B1I1N4O1)] 0 -2.6545412896 -0.0002915509 -0.3557464708 0 -3.8650003422 -0.0003416666 -0.2566082092 0 0.3380914103 -0.0001291787 -0.1529574648 0 -1.8985066314 -1.2897313384 -0.4628533237 0 -1.8986329904 1.2891996206 -0.463083834 0 -0.4937399434 1.3331061346 -0.4481313419 0 -0.4936053667 -1.3335022627 -0.4479266964 0 -2.620738149 2.4755369859 -0.6128983147 0 -1.9273297795 3.6670021258 -0.7753514825 0 -0.5333178702 3.6161832409 -0.804624848 0 0.1641700726 2.4948524412 -0.6467166813 0 -3.7121079274 2.4337383418 -0.6052181419 0 -2.4471642838 4.6187593664 -0.8944193512 0 0.0460537723 4.5317472386 -0.9662652043 0 -0.53299754 -3.6166741743 -0.8038809321 0 -1.9270033041 -3.6676031644 -0.7746047156 0 -2.6205086494 -2.4761600437 -0.6124081825 0 0.1643965757 -2.495248772 -0.6462184547 0 -3.711882121 -2.4344561848 -0.6047198465 0 0.0464535611 -4.5322251717 -0.9653091002 0 -2.4467612733 -4.6194299864 -0.8934497365 0 1.7767926554 -0.0000640528 -0.8332099446 0 3.7112898351 -0.6824190779 -1.6929828505 0 3.7112300344 0.6824930976 -1.692964818 0 4.4644275483 -1.3891707358 -2.0258426688 0 4.4642804385 1.3893205421 -2.0258613186 0 2.5046206335 -1.071514963 -1.1602575577 0 2.0708108487 -1.9975916418 -1.018277346 0 2.5043547382 1.0714632456 -1.1606154432 0 2.0703505274 1.9974957851 -1.0189742266 0 0.76918581 0.0000777995 2.1268715071