Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 66 66 270 (5D, 7F) def2SVP 57 57 C1[X(C8H4BIN6O)] C1[X(C8H4BIN6O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 333.84067000000005 0 1 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:.0812,.9812,-1.0914;-.9367,2.5199,-2.4021;.2415,3.0525,-1.9893;-1.7168,3.0715,-2.8838;.5157,4.0808,-2.1006;-1.0068,1.0882,-2.0717;-.8316,.5095,-2.8682;1.0774,2.0299,-1.3427;1.5251,2.3654,-.5139;-1.8016,-1.6991,-.1239;-1.7839,.2389,1.6719;-2.5517,-.8382,.8982;.165,-.1393,.117;-3.7789,-1.0214,1.108;2.2803,-.5845,.5766;-.553,-1.468,-.3711;-.5354,.4555,1.4112;-2.4962,1.058,2.7642;-2.532,-2.8435,-.8509;-3.0266,1.6679,3.5775;-3.0757,-3.6956,-1.3922; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=3_I.log chk=3_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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 5 2 2 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 13 13 13 18 19 6 8 13 3 4 6 5 8 7 9 12 16 19 12 17 18 14 15 16 17 20 21 1.4684 1.4681 1.65 1.3573 1.07 1.471 1.07 1.4705 1.0 1.0 1.5324 1.2937 1.54 1.5324 1.2937 1.54 1.2584 2.21 1.5872 1.5872 1.1466 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 16 12 12 17 10 10 11 1 1 1 15 15 16 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 17 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 16 19 19 17 18 18 11 14 14 15 16 17 16 17 17 13 13 109.6592 125.169 125.1699 124.5798 110.7922 124.6162 124.6005 110.7502 124.6375 100.6926 111.0823 112.0797 100.7388 113.6734 112.6849 119.9666 120.0131 120.0195 119.9666 120.0132 120.0194 119.1007 120.4481 120.4481 109.7388 108.6811 108.681 109.1649 109.1651 111.3927 121.8333 121.8332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 11 10 11 10 18 19 18 19 20 21 20 21 5 7 5 7 -1 -1 -2 -2 180.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9992 179.9994 179.9982 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 16 16 19 19 12 19 17 17 18 18 12 18 1 15 17 1 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 16 16 12 12 12 12 17 17 16 16 16 17 17 17 2 7 2 7 3 9 3 9 15 16 17 15 16 17 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 11 -26.4499 92.4167 153.0641 -88.0694 26.4928 147.2734 -153.0211 -32.2405 150.2803 30.9726 -90.4118 -30.2797 -149.5874 89.0282 0.0541 178.8519 -178.7423 0.0554 15.893 -102.247 -162.9029 78.957 -15.9839 -137.4653 162.8133 41.3319 -3.3882 177.2537 176.2967 -3.0615 -12.9123 167.4029 3.3877 -177.2542 -176.2966 3.0615 12.9133 -167.4025 -93.0854 147.2484 26.623 93.085 -147.2487 -26.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 288 A 270 A 495 288 1238.0696587531 21 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 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00461 0.00641 0.00773 0.00841 0.01135 0.01446 0.01619 0.01714 0.01978 0.03629 0.04458 0.04546 0.05024 0.05086 0.05111 0.05345 0.05547 0.06294 0.06478 0.08153 0.10874 0.12559 0.15681 0.15933 0.16011 0.16622 0.20455 0.20951 0.22196 0.23492 0.24294 0.24610 0.24764 0.24813 0.24972 0.25041 0.25166 0.25657 0.28516 0.28770 0.29006 0.31156 0.32555 0.35453 0.37242 0.37478 0.41447 0.47268 0.47701 0.49167 0.59019 0.65060 0.72428 0.80349 1.36981 1.37205 -1.00442906e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.52384 2.52370 3.03402 2.57158 2.05056 2.60513 2.05055 2.60522 1.92088 1.92086 2.86090 2.39996 2.75549 2.86109 2.39994 2.75550 2.27213 4.31957 2.84136 2.84117 2.18370 2.18372 1.84936 2.21679 2.21670 2.28416 1.85443 2.14458 2.28411 1.85459 2.14447 1.93318 2.12000 2.22997 1.93308 2.12002 2.23006 2.16187 2.01659 2.10442 2.16200 2.01643 2.10445 1.99519 2.14357 2.14339 1.83155 1.90187 1.90195 1.85942 1.86022 2.09115 2.06070 2.06058 3.11221 3.11229 3.14443 3.14555 0.01523 -3.13488 -3.09988 0.03319 -0.01528 3.13476 3.09983 -0.03331 1.55396 -0.43187 -2.74244 -1.55575 2.74161 0.43104 0.00005 3.13673 -3.13676 -0.00008 -0.00950 3.14129 3.13640 0.00400 0.00964 -3.14108 -3.13638 -0.00390 0.14622 -3.04304 -2.96895 0.12498 0.04012 -3.12916 -0.14621 3.04304 2.96864 -0.12529 -0.04016 3.12946 -2.44535 1.87028 -0.23951 2.44532 -1.86988 0.23951 -0.00005 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00015 -0.00014 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00007 -0.00008 0.00001 0.00002 -0.00003 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00005 0.00005 0.00001 0.00014 -0.00021 -0.00004 0.00004 0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00015 0.00004 0.00021 -0.00007 -0.00015 -0.00013 -0.00021 0.00012 -0.00009 -0.00009 0.00019 -0.00002 -0.00002 0.00028 0.00003 0.00011 -0.00014 0.00010 -0.00009 -0.00005 -0.00024 0.00013 0.00022 -0.00009 -0.00000 0.00007 -0.00013 0.00019 -0.00002 -0.00018 -0.00030 0.00002 0.00023 -0.00007 0.00014 0.00001 0.00010 0.00019 0.00003 0.00022 -0.00008 -0.00012 -0.00013 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00009 0.00001 0.00000 -0.00002 -0.00007 -0.00009 0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00000 0.00006 -0.00006 0.00007 -0.00010 0.00003 -0.00003 -0.00006 0.00009 0.00008 -0.00008 0.00000 0.00005 -0.00009 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00001 -0.00005 -0.00014 0.00027 -0.00007 0.00001 -0.00007 0.00002 -0.00002 0.00004 0.00002 -0.00009 0.00004 -0.00018 0.00008 -0.00013 0.00007 0.00013 0.00002 0.00008 0.00009 -0.00019 -0.00006 0.00015 -0.00013 0.00000 -0.00011 0.00012 -0.00006 0.00017 -0.00013 0.00010 -0.00009 0.00015 -0.00016 -0.00022 0.00005 -0.00002 -0.00018 -0.00026 0.00032 0.00023 0.00034 -0.00019 -0.00006 0.00002 0.00019 0.00028 0.00011 -0.00016 -0.00004 -0.00014 -0.00028 -0.00014 -0.00025 0.00006 -0.00013 0.00003 0.00003 0.00002 -0.00001 0.00005 0.00000 -0.00004 -0.00002 0.00000 0.00005 -0.00000 -0.00000 -0.00008 0.00001 -0.00001 -0.00001 -0.00012 -0.00006 0.00009 0.00001 -0.00001 -0.00002 0.00011 -0.00009 0.00001 0.00006 -0.00008 0.00005 -0.00011 0.00006 -0.00002 0.00001 0.00001 0.00009 -0.00006 -0.00002 0.00005 -0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00005 0.00004 0.00004 -0.00000 -0.00013 0.00040 -0.00028 -0.00003 -0.00003 0.00005 0.00001 0.00003 0.00004 -0.00010 0.00002 -0.00003 0.00013 0.00008 0.00000 -0.00002 -0.00010 -0.00012 0.00020 -0.00028 -0.00015 0.00033 -0.00015 -0.00002 0.00017 0.00014 0.00006 0.00003 -0.00003 0.00001 -0.00013 -0.00009 -0.00002 0.00000 -0.00005 -0.00002 -0.00011 -0.00040 0.00050 0.00022 0.00016 -0.00049 -0.00004 0.00025 0.00013 0.00042 0.00012 -0.00005 0.00015 -0.00010 -0.00006 -0.00022 -0.00037 -0.00008 2.52371 2.52373 3.03406 2.57159 2.05055 2.60519 2.05055 2.60518 1.92086 1.92086 2.86095 2.39995 2.75548 2.86102 2.39994 2.75549 2.27212 4.31945 2.84130 2.84126 2.18370 2.18371 1.84934 2.21690 2.21661 2.28418 1.85449 2.14451 2.28416 1.85448 2.14453 1.93316 2.12000 2.22999 1.93316 2.11996 2.23003 2.16192 2.01653 2.10442 2.16197 2.01646 2.10446 1.99519 2.14352 2.14343 1.83159 1.90187 1.90183 1.85982 1.85994 2.09112 2.06067 2.06063 3.11222 3.11232 3.14447 3.14545 0.01525 -3.13491 -3.09975 0.03328 -0.01528 3.13474 3.09973 -0.03344 1.55416 -0.43215 -2.74259 -1.55542 2.74145 0.43102 0.00021 3.13687 -3.13671 -0.00005 -0.00953 3.14130 3.13627 0.00392 0.00961 -3.14108 -3.13642 -0.00393 0.14611 -3.04344 -2.96844 0.12520 0.04028 -3.12965 -0.14625 3.04329 2.96877 -0.12487 -0.04004 3.12940 -2.44521 1.87018 -0.23957 2.44509 -1.87025 0.23944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.001029 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.914976e-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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 13 13 13 18 19 6 8 13 3 4 6 5 8 7 9 12 16 19 12 17 18 14 15 16 17 20 21 1.3356 1.3355 1.6055 1.3608 1.0851 1.3786 1.0851 1.3786 1.0165 1.0165 1.5139 1.27 1.4581 1.514 1.27 1.4581 1.2024 2.2858 1.5036 1.5035 1.1556 1.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 16 12 12 17 10 10 11 1 1 1 15 15 16 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 17 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 16 19 19 17 18 18 11 14 14 15 16 17 16 17 17 13 13 105.9605 127.0125 127.0077 130.8728 106.2512 122.8755 130.8698 106.2605 122.8691 110.7629 121.4669 127.7681 110.7572 121.468 127.7728 123.8661 115.5423 120.5742 123.8734 115.5328 120.5759 114.3159 122.8176 122.8072 104.9398 108.9689 108.9739 106.537 106.5828 119.814 118.0695 118.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 11 10 11 18 19 18 20 21 20 5 7 5 -1 -1 -2 178.3165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3213 180.1628 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 16 16 19 19 12 19 17 17 18 18 12 18 1 15 17 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 16 16 12 12 12 12 17 17 16 16 16 17 17 2 7 2 7 3 9 3 9 15 16 17 15 16 17 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 0.8726 -179.6156 -177.6099 1.9019 -0.8757 179.6087 177.607 -1.9087 89.0351 -24.7446 -157.1304 -89.1378 157.0825 24.6967 0.0027 179.7213 -179.7234 -0.0048 -0.5441 179.9826 179.7025 0.2293 0.5523 -179.9704 -179.7011 -0.2237 8.3779 -174.3532 -170.1081 7.1608 2.2989 -179.2878 -8.3774 174.3534 170.0907 -7.1785 -2.301 179.3046 -140.1084 107.1592 -13.7228 140.1062 -107.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0147662536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:.0812,.9812,-1.0914;-.9367,2.5199,-2.4021;.2415,3.0525,-1.9893;-1.7168,3.0714,-2.8838;.5157,4.0808,-2.1006;-1.0068,1.0882,-2.0717;-.8316,.5095,-2.8682;1.0774,2.0299,-1.3427;1.5251,2.3654,-.5139;-1.8016,-1.6991,-.1239;-1.7839,.2389,1.6719;-2.5517,-.8382,.8982;.165,-.1393,.117;-3.7789,-1.0214,1.108;2.2804,-.5845,.5766;-.553,-1.468,-.3711;-.5354,.4555,1.4112;-2.4962,1.058,2.7642;-2.532,-2.8435,-.8509;-3.0266,1.6679,3.5775;-3.0757,-3.6956,-1.3922; 0.000000 2.263137 0.000000 2.263225 1.357306 0.000000 3.288642 1.070000 2.153071 0.000000 3.288569 2.153271 1.070000 2.572188 0.000000 1.468440 1.471022 2.328885 2.257676 3.357742 0.000000 2.052496 2.066351 2.896669 2.710603 3.893312 1.000000 0.000000 1.468120 2.327838 1.470473 3.356690 2.257384 2.400469 2.877984 0.000000 2.081909 3.106416 2.072802 4.077433 2.545440 3.235555 3.813272 1.000001 0.000000 3.415465 4.872236 5.498372 5.512098 6.533354 3.492098 3.653843 4.866249 5.266856 0.000000 3.415459 4.745339 5.042086 5.364954 5.854908 3.916550 4.646778 4.525780 4.499899 2.642156 0.000000 3.768420 4.977653 5.592583 5.503291 6.526719 3.862330 4.354403 5.139879 5.373788 1.532440 1.532440 0.000000 1.650001 3.824991 3.824820 4.780677 4.780081 2.769474 3.213306 2.769205 2.919080 2.521709 2.521709 2.911969 0.000000 4.873249 5.739361 6.507980 6.077750 7.400765 4.716493 5.180830 6.237037 6.498753 2.426197 2.426198 1.258401 4.161132 0.000000 3.173278 5.372096 4.895750 6.427925 5.660964 4.540577 4.769443 3.459246 3.234428 4.289004 4.289011 4.849397 2.210000 6.098176 0.000000 2.630506 4.491706 4.866674 5.317419 5.909488 3.103533 3.197457 3.979677 4.362783 1.293666 2.932946 2.449982 1.587245 3.576795 3.115540 0.000000 2.630504 4.354793 4.348703 5.165904 5.155622 3.571133 4.289979 3.558675 3.405794 2.932946 1.293668 2.449983 1.587246 3.576797 3.115544 2.622327 0.000000 4.638430 5.591102 5.836860 6.046673 6.471140 5.060154 5.898826 5.530155 5.350382 4.052823 1.540003 2.660994 3.940019 2.951648 5.504493 4.470671 2.457358 0.000000 4.638435 5.806660 6.614457 6.307475 7.667831 4.390279 4.266591 6.084407 6.611081 1.539999 4.052818 2.660989 3.940015 2.951643 5.504480 2.457353 4.470666 5.319046 0.000000 5.650575 6.391385 6.602042 6.740541 7.114175 6.027348 6.907041 6.417393 6.159911 5.151457 2.686599 3.699304 5.042593 3.727805 6.499449 5.616381 3.516962 1.146596 6.340981 0.000000 5.650576 6.650358 7.543004 7.061459 8.594844 5.256063 4.989751 7.073352 7.659937 2.686601 5.151471 3.699322 5.042585 3.727833 6.499421 3.516949 5.616385 6.341006 1.146603 7.312121 0.000000 C8H4BIN6O 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 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:.6553,1.3798,-.6482;.1726,3.5154,-1.221;1.3614,3.5285,-.5662;-.4008,4.3876,-1.4563;1.8517,4.4122,-.2147;-.2339,2.1376,-1.5378;-.0656,1.9069,-2.4962;1.8693,2.161,-.3809;2.2502,2.0114,.5315;-1.8525,-.9109,-1.0072;-1.7035,.0658,1.4433;-2.5529,-.3818,.2489;.3333,-.1166,-.0322;-3.8089,-.327,.3034;2.2244,-1.2139,.2902;-.5605,-.9137,-1.0739;-.4127,.0557,1.3582;-2.3862,.5204,2.7468;-2.686,-1.4459,-2.1864;-2.8944,.8589,3.7172;-3.3066,-1.8441,-3.0644; 0.3556434 0.2330541 0.2178862 -19.29669 -14.60072 -14.57962 -14.48117 -14.47593 -14.46356 -14.46111 -10.50299 -10.44140 -10.42918 -10.42534 -10.42409 -10.41821 -10.35786 -10.35547 -6.94484 -6.94254 -4.96191 -4.95181 -4.95094 -1.99640 -1.99333 -1.99254 -1.98387 -1.98385 -1.17746 -1.15511 -1.07116 -1.05113 -1.02376 -1.01045 -0.99919 -0.92509 -0.83337 -0.80445 -0.78109 -0.78000 -0.76132 -0.73676 -0.71597 -0.68677 -0.63375 -0.62458 -0.60831 -0.60142 -0.58393 -0.56648 -0.56001 -0.55336 -0.53146 -0.48970 -0.47917 -0.46657 -0.46366 -0.46236 -0.44762 -0.44077 -0.43612 -0.42085 -0.41379 -0.41118 -0.40629 -0.38296 -0.33596 -0.33301 -0.32438 -0.10137 -0.06388 -0.00955 0.00228 0.05776 0.07709 0.08011 0.09925 0.11036 0.11273 0.12183 0.14369 0.15336 0.16821 0.17185 0.18652 0.19906 0.20223 0.22396 0.22554 0.24022 0.25714 0.27647 0.30233 0.31229 0.32475 0.32935 0.36534 0.36956 0.38309 0.39437 0.40823 0.44517 0.45152 0.45800 0.46078 0.46847 0.48544 0.49003 0.49598 0.50396 0.50434 0.51223 0.52290 0.52880 0.55085 0.55841 0.55973 0.57097 0.57798 0.58334 0.60056 0.61545 0.62580 0.63100 0.64362 0.65263 0.66413 0.67262 0.68787 0.69324 0.69936 0.71031 0.72919 0.73686 0.75197 0.75479 0.75594 0.76431 0.76650 0.78270 0.80242 0.81412 0.81962 0.83081 0.86171 0.86702 0.89286 0.91453 0.93563 0.93733 0.95842 0.96510 0.99098 1.00127 1.01385 1.02082 1.02754 1.02979 1.06153 1.07605 1.09113 1.10082 1.12234 1.12784 1.13765 1.15506 1.16664 1.18392 1.20458 1.21184 1.23325 1.24958 1.28906 1.30175 1.30274 1.33063 1.34578 1.36128 1.37902 1.42943 1.45678 1.47275 1.51035 1.52790 1.54565 1.55561 1.57722 1.59406 1.61345 1.62513 1.64296 1.65758 1.68078 1.68551 1.69006 1.70944 1.71294 1.72688 1.76713 1.77350 1.80293 1.81882 1.84295 1.85569 1.86655 1.90230 1.91730 1.93247 1.95502 1.96939 1.97793 1.98554 2.00553 2.02497 2.04121 2.04835 2.08946 2.10830 2.15716 2.19274 2.21918 2.22875 2.26730 2.27762 2.32737 2.34191 2.34499 2.34835 2.35345 2.42472 2.43179 2.43817 2.46138 2.48793 2.49073 2.51523 2.57048 2.60528 2.62064 2.69062 2.70002 2.70662 2.72586 2.72873 2.77799 2.80486 2.81709 2.85928 2.87527 2.90121 2.93449 2.98077 2.98482 2.99124 3.03058 3.03719 3.13676 3.13960 3.19801 3.21824 3.22637 3.24765 3.28494 3.28906 3.37798 3.45142 3.53475 3.54880 3.65498 18.84073 18.87724 19.19231 56.64102 1-A. 6.6403 9.6113 -2.9728 12.0544 -141.4364 -93.3208 -136.5492 6.8904 2.1402 -17.4694 -17.6676 30.4480 -12.7804 6.8904 2.1402 -17.4694 231.6246 57.6439 -35.4910 70.4741 12.9368 12.9457 114.9824 6.1131 -3.8384 41.0455 -3545.4264 -1495.6674 -2048.3106 -167.0892 36.3913 -62.0122 -130.5505 93.1521 -218.1403 -816.2825 -1087.2206 -632.1853 -115.2637 3.2160 -73.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:-.1754,1.2839,-1.1954;.0511,2.4297,-3.0995;.2789,3.2888,-2.0691;.0641,2.5888,-4.1728;.5296,4.3445,-2.067;-.2325,1.2078,-2.5276;-.4527,.3352,-3.0002;.1244,2.5542,-.9127;.2206,2.8758,.0467;-2.1093,-1.5562,-.079;-1.6825,.0498,1.8472;-2.3959,-1.1947,1.3629;-.3848,.0844,-.1489;-3.1647,-1.8138,2.0495;1.6963,-.816,.1393;-1.2276,-.9826,-.7907;-.7911,.6599,1.1793;-2.107,.5511,3.149;-2.9465,-2.6092,-.6415;-2.4321,.9794,4.1719;-3.6037,-3.4315,-1.1184; 0.000000 2.233738 0.000000 2.233635 1.360820 0.000000 3.259595 1.085112 2.227526 0.000000 3.259460 2.227496 1.085106 2.780929 0.000000 1.335557 1.378578 2.191415 2.168398 3.260680 0.000000 2.057738 2.156440 3.182101 2.592403 4.232047 1.016488 0.000000 1.335482 2.191582 1.378620 3.260849 2.168368 2.132633 3.100778 0.000000 2.057672 3.182255 2.156512 4.232201 2.592405 3.100783 4.023948 1.016477 0.000000 3.612836 5.447729 5.756537 6.218041 6.762758 4.142177 3.854281 4.751880 5.008750 0.000000 3.612754 5.756680 5.447524 6.763009 6.217704 4.752107 5.009182 4.141796 3.853602 2.543987 0.000000 4.197502 6.247953 6.247769 7.142193 7.141877 5.058485 5.015359 5.058160 5.014766 1.513923 1.514026 0.000000 1.605537 3.794207 3.794103 4.760780 4.760630 2.634983 2.863140 2.634863 2.862988 2.381325 2.381141 2.822475 0.000000 5.390784 7.406741 7.406515 8.277966 8.277566 6.219092 6.121505 6.218689 6.120754 2.389706 2.389684 1.202360 4.020452 0.000000 3.113676 4.871502 4.871929 5.731627 5.732403 3.863756 3.975020 3.864746 3.976942 3.883134 3.883653 4.287957 2.285817 5.317302 0.000000 2.531385 4.313827 4.706200 5.085485 5.752823 2.967293 2.686882 3.788388 4.205476 1.270002 2.869001 2.459210 1.503581 3.536890 3.072823 0.000000 2.531381 4.706368 4.313711 5.753053 5.085261 3.788597 4.205800 2.967049 2.686422 2.869188 1.269991 2.459377 1.503480 3.536941 3.073609 2.601747 0.000000 4.810600 6.872417 6.357310 7.904109 6.967693 6.014041 6.371547 5.048678 4.521744 3.855011 1.458149 2.514283 3.749687 2.814308 5.039094 4.318173 2.371300 0.000000 4.810661 6.357502 6.872251 6.968049 7.903834 5.049061 4.522474 6.013794 6.371082 1.458140 3.855132 2.514318 3.749825 2.814580 5.038034 2.371280 4.318390 5.006075 0.000000 5.830355 7.819372 7.185551 8.857499 7.682462 7.055015 7.468079 5.904998 5.258362 4.960185 2.613433 3.552215 4.864326 3.583662 6.043895 5.470538 3.427874 1.155563 6.025884 0.000000 5.830417 7.185739 7.819202 7.682831 8.857218 5.905382 5.259100 7.054770 7.467610 2.613436 4.960365 3.552304 4.864463 3.584040 6.042596 3.427862 5.470782 6.025954 1.155576 6.986783 0.000000 C8H4BIN6O 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 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:1.5303,1.1752,-.0061;3.2877,2.3706,-.6932;3.2872,2.3788,.6676;3.9661,2.8285,-1.4058;3.965,2.8452,1.3751;2.1907,1.6282,-1.075;1.8818,1.4143,-2.0195;2.1898,1.6411,1.0576;1.8802,1.4387,2.0044;-1.7696,.4309,-1.2744;-1.77,.4453,1.2695;-2.5871,.3592,-.0022;.2324,.2301,-.0009;-3.7875,.2916,-.0019;1.0561,-1.9021,.0104;-.5004,.3989,-1.3029;-.5007,.4138,1.2988;-2.5366,.6058,2.4995;-2.5357,.5769,-2.5065;-3.1166,.7468,3.4889;-3.1153,.7064,-3.4978; 0.3710531 0.2452365 0.2344024 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= 286 286 286 286 286 MxSgAt= 21 MxSgA2= 21. 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= 286 286 286 286 286 MxSgAt= 21 MxSgA2= 21. 1 2.61251231e+00 3.78136421e+00 -1.16958073e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 7 1 7 1 6 6 6 5 8 53 7 7 6 6 7 7 0.037889779 0.016085585 -0.051180365 0.037751843 -0.020138500 0.003624544 -0.011281312 -0.036531259 -0.002690866 -0.012297852 -0.000954544 -0.011448017 0.011462563 0.010928594 0.001112693 0.057646549 0.072347600 0.070142481 -0.010820209 -0.026897939 -0.013538265 -0.138747304 -0.019718949 0.006535541 0.023603972 -0.002609966 0.016489737 0.033598537 0.003770252 -0.004556834 0.031882275 0.004020879 -0.004688966 -0.093249382 -0.012462700 0.012727051 -0.034887313 -0.033198915 0.021452807 0.075168303 0.011550697 -0.012512662 0.005589100 -0.000186092 0.001055779 -0.025424005 0.013590879 -0.014406486 -0.023738024 0.018308730 -0.015313142 0.027233499 -0.045986384 -0.046846852 0.027464318 0.050273200 0.041573879 -0.009298380 0.013603647 0.014838730 -0.009546957 -0.015794816 -0.012370788 0.138747304 0.034819961 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -1032.84427878273 -1032.84428883212 -0.000010049395 -1032.84428957633 -0.000000744206 -1032.84428961264 -0.000000036309 -1032.84428964952 -0.000000036879 -1032.84428965054 -0.000000001028 -1032.84428965094 -0.000000000394 -1032.84428965106 -0.000000000120 -1032.84428965109 -0.000000000034 -1032.84428965110 -0.000000000009 -1032.84428965109 0.000000000007 -1032.84428965 11 8.418430517778e+02 -4.867464569759e+03 1.729471902739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572691240 LenY= 1572607855 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) PT10712.400S 2024-09-25T15:15:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H N H N H C C C B O I N N C C N N 0.235842 0.052923 0.053784 0.089374 0.090296 -0.220879 0.218175 -0.136747 0.203452 -0.144788 -0.140112 0.218585 0.000057 -0.163920 -0.179505 -0.096106 -0.088023 -0.067194 -0.068089 0.072205 0.070671 -0.00000 -19.29532 -14.57797 -14.57795 -14.47506 -14.47503 -14.46111 -14.46110 -10.42900 -10.42767 -10.40758 -10.40750 -10.40745 -10.40682 -10.34899 -10.34897 -6.94021 -6.91381 -4.95990 -4.94903 -4.94858 -1.99399 -1.99080 -1.99037 -1.98112 -1.98110 -1.21459 -1.18458 -1.07356 -1.06891 -1.03336 -1.00507 -0.99910 -0.93402 -0.83955 -0.81895 -0.80454 -0.78436 -0.77652 -0.74640 -0.72647 -0.65591 -0.64252 -0.63502 -0.62128 -0.60877 -0.59392 -0.58450 -0.57266 -0.56668 -0.51918 -0.49674 -0.48078 -0.47612 -0.46204 -0.46192 -0.44662 -0.43804 -0.43503 -0.42772 -0.42501 -0.41261 -0.39978 -0.36201 -0.33585 -0.32920 -0.32659 -0.06596 -0.01340 0.01107 0.03980 0.06486 0.08615 0.09081 0.11274 0.12720 0.13505 0.14782 0.14975 0.18424 0.18510 0.20708 0.21142 0.21973 0.23349 0.23694 0.24347 0.26323 0.26475 0.29155 0.32318 0.34102 0.34213 0.37019 0.38386 0.38789 0.39942 0.40520 0.42086 0.45271 0.45759 0.48059 0.48406 0.48723 0.49215 0.50550 0.51117 0.51335 0.51694 0.53067 0.55417 0.55904 0.56483 0.57640 0.57888 0.58316 0.58576 0.59691 0.60102 0.63773 0.65076 0.66682 0.67395 0.68591 0.69365 0.69794 0.71292 0.72170 0.72567 0.73426 0.74828 0.75625 0.76006 0.77690 0.77936 0.77963 0.78088 0.80154 0.82632 0.83261 0.85040 0.85732 0.86837 0.89292 0.91301 0.93089 0.96141 0.96663 0.97919 1.00514 1.00716 1.02112 1.02172 1.03199 1.07004 1.07061 1.08425 1.11644 1.12381 1.15152 1.16101 1.17343 1.18896 1.19085 1.20073 1.20451 1.22199 1.23562 1.23818 1.24976 1.29043 1.31869 1.32821 1.33895 1.34571 1.36572 1.37240 1.45016 1.45510 1.46480 1.48516 1.50454 1.51166 1.55028 1.55660 1.61594 1.62630 1.65323 1.68695 1.69613 1.69826 1.70491 1.72993 1.74640 1.74958 1.76083 1.78617 1.82550 1.84470 1.84692 1.89991 1.91170 1.92006 1.94005 1.96118 1.97282 2.00142 2.00579 2.03823 2.04564 2.05884 2.06184 2.10662 2.12329 2.13484 2.16232 2.17578 2.24732 2.28238 2.29044 2.32446 2.34094 2.34602 2.34802 2.37037 2.38384 2.39765 2.45151 2.45985 2.47855 2.48947 2.50355 2.52279 2.57667 2.69414 2.69873 2.71199 2.72439 2.73852 2.74353 2.76905 2.77910 2.80522 2.83243 2.85153 2.88783 2.90677 2.92224 2.95172 3.03317 3.03583 3.06632 3.07044 3.08366 3.13930 3.17217 3.21616 3.28156 3.31989 3.37705 3.39380 3.53712 3.56387 3.60478 3.61403 3.65338 3.72702 18.83773 18.85969 19.11571 56.66488 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 C C C H H N H N H C C C B O I N N C C N N 0.218987 0.055583 0.055549 0.085344 0.085323 -0.108061 0.199018 -0.108047 0.199003 -0.181796 -0.181707 0.200932 -0.194328 -0.105062 -0.145711 -0.045809 -0.045814 -0.072808 -0.072766 0.081089 0.081080 -0.00000 4.51510498e+00 2.20653079e+00 -1.15154047e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4763 5.6084 -0.0293 12.7734 -121.1082 -106.0359 -133.9029 22.0855 -0.1256 -0.1518 -0.7592 14.3131 -13.5539 22.0855 -0.1256 -0.1518 232.3312 -68.6746 0.5472 55.5297 12.3594 -0.1133 138.4313 -29.9020 0.0606 0.4981 -3643.9802 -1370.0506 -2100.0270 198.4140 -1.0932 -7.0992 -0.8835 -1.9246 -3.6329 -658.4237 -1091.3574 -498.7355 -2.5847 1.3649 111.3427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1032.8442897 4.307E-9 1.664E-5 -11.073976,9.4024322,1.6715438,-4.711921,4.1454247,-15.1949955 C01 [X(C8H4B1I1N6O1)] 1.4994248 3.5157844 -3.2628314 -0.000007353 -0.000014172 -0.000038857 0.000013831 0.000007295 0.000030443 -0.000001414 0.000041930 0.000003720 -0.000001821 -0.000003416 0.000003468 -0.000001973 0.000002032 0.000001566 -0.000014721 -0.000025976 0.000023426 -0.000002316 0.000006614 0.000013845 0.000003131 0.000012700 -0.000040836 0.000000784 -0.000004297 0.000001227 0.000013739 -0.000008194 -0.000009096 -0.000024631 -0.000002955 -0.000001016 0.000020976 -0.000000131 0.000035172 0.000006411 -0.000053675 -0.000035906 -0.000002612 0.000005620 -0.000014918 -0.000001670 0.000017661 0.000011003 -0.000008067 0.000012383 -0.000003323 0.000010100 0.000001230 0.000017473 0.000004238 -0.000005283 -0.000011880 -0.000020114 0.000000271 -0.000001004 0.000000131 0.000000953 0.000007196 0.000013351 0.000009412 0.000008296 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:-.1754,1.2839,-1.1954;.0511,2.4297,-3.0995;.2789,3.2888,-2.0691;.0641,2.5888,-4.1728;.5296,4.3445,-2.067;-.2325,1.2078,-2.5276;-.4527,.3352,-3.0002;.1244,2.5542,-.9127;.2206,2.8758,.0467;-2.1093,-1.5562,-.079;-1.6825,.0498,1.8472;-2.3959,-1.1947,1.3629;-.3848,.0844,-.1489;-3.1647,-1.8138,2.0495;1.6963,-.816,.1393;-1.2276,-.9826,-.7907;-.7911,.6599,1.1793;-2.107,.5511,3.149;-2.9465,-2.6092,-.6415;-2.4321,.9794,4.1719;-3.6037,-3.4315,-1.1184; Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C8H4BIN6O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:-.1754,1.2839,-1.1954;.0511,2.4297,-3.0995;.2789,3.2888,-2.0691;.0641,2.5888,-4.1728;.5296,4.3445,-2.067;-.2325,1.2078,-2.5276;-.4527,.3352,-3.0002;.1244,2.5542,-.9127;.2206,2.8758,.0467;-2.1093,-1.5562,-.079;-1.6825,.0498,1.8472;-2.3959,-1.1947,1.3629;-.3848,.0844,-.1489;-3.1647,-1.8138,2.0495;1.6963,-.816,.1393;-1.2276,-.9826,-.7907;-.7911,.6599,1.1793;-2.107,.5511,3.149;-2.9465,-2.6092,-.6415;-2.4321,.9794,4.1719;-3.6037,-3.4315,-1.1184; 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 13 13 13 18 19 6 8 13 3 4 6 5 8 7 9 12 16 19 12 17 18 14 15 16 17 20 21 1.3356 1.3355 1.6055 1.3608 1.0851 1.3786 1.0851 1.3786 1.0165 1.0165 1.5139 1.27 1.4581 1.514 1.27 1.4581 1.2024 2.2858 1.5036 1.5035 1.1556 1.1556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 16 12 12 17 10 10 11 1 1 1 15 15 16 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 17 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 16 19 19 17 18 18 11 14 14 15 16 17 16 17 17 13 13 105.9605 127.0125 127.0077 130.8728 106.2512 122.8755 130.8698 106.2605 122.8691 110.7629 121.4669 127.7681 110.7572 121.468 127.7728 123.8661 115.5423 120.5742 123.8734 115.5328 120.5759 114.3159 122.8176 122.8072 104.9398 108.9689 108.9739 106.537 106.5828 119.814 118.0695 118.0626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 11 10 11 10 18 19 18 19 20 21 20 21 5 7 5 7 -1 -1 -2 -2 178.3165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3213 180.1628 180.2267 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 16 16 19 19 12 19 17 17 18 18 12 18 1 15 17 1 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 16 16 12 12 12 12 17 17 16 16 16 17 17 17 2 7 2 7 3 9 3 9 15 16 17 15 16 17 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 11 0.8726 -179.6156 -177.6099 1.9019 -0.8757 179.6087 177.607 -1.9087 89.0351 -24.7446 -157.1304 -89.1378 157.0825 24.6967 0.0027 179.7213 -179.7234 -0.0048 -0.5441 179.9826 179.7025 0.2293 0.5523 -179.9704 -179.7011 -0.2237 8.3779 -174.3532 -170.1081 7.1608 2.2989 -179.2878 -8.3774 174.3534 170.0907 -7.1785 -2.301 179.3046 -140.1084 107.1592 -13.7228 140.1062 -107.1363 13.7229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00389 0.00509 0.00930 0.01006 0.01017 0.01087 0.01342 0.01710 0.02144 0.03277 0.03402 0.04046 0.04641 0.04747 0.05394 0.05616 0.05652 0.05733 0.07181 0.07362 0.07856 0.08637 0.09847 0.10586 0.11157 0.11511 0.11719 0.13397 0.14779 0.16928 0.18014 0.18050 0.20930 0.21582 0.22033 0.24369 0.24736 0.25431 0.26116 0.29332 0.30201 0.33513 0.35151 0.37317 0.38499 0.38603 0.43477 0.46377 0.47133 0.47457 0.50059 0.60946 0.67642 0.77274 0.93621 1.31213 1.31244 Angle between quadratic step and forces= 56.60 degrees. 1 2 0.00031800 0.00000008 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.52384 2.52370 3.03402 2.57158 2.05056 2.60513 2.05055 2.60522 1.92088 1.92086 2.86090 2.39996 2.75549 2.86109 2.39994 2.75550 2.27213 4.31957 2.84136 2.84117 2.18370 2.18372 1.84936 2.21679 2.21670 2.28416 1.85443 2.14458 2.28411 1.85459 2.14447 1.93318 2.12000 2.22997 1.93308 2.12002 2.23006 2.16187 2.01659 2.10442 2.16200 2.01643 2.10445 1.99519 2.14357 2.14339 1.83155 1.90187 1.90195 1.85942 1.86022 2.09115 2.06070 2.06058 3.11221 3.11229 3.14443 3.14555 0.01523 -3.13488 -3.09988 0.03319 -0.01528 3.13476 3.09983 -0.03331 1.55396 -0.43187 -2.74244 -1.55575 2.74161 0.43104 0.00005 3.13673 -3.13676 -0.00008 -0.00950 3.14129 3.13640 0.00400 0.00964 -3.14108 -3.13638 -0.00390 0.14622 -3.04304 -2.96895 0.12498 0.04012 -3.12916 -0.14621 3.04304 2.96864 -0.12529 -0.04016 3.12946 -2.44535 1.87028 -0.23951 2.44532 -1.86988 0.23951 -0.00005 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00009 0.00000 -0.00001 0.00004 -0.00000 -0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00000 -0.00011 0.00001 -0.00002 -0.00001 -0.00018 -0.00005 0.00014 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00006 -0.00009 0.00003 -0.00003 -0.00004 0.00006 0.00007 -0.00009 0.00003 0.00008 -0.00012 0.00004 -0.00005 0.00004 0.00001 0.00000 -0.00009 0.00008 0.00005 0.00001 -0.00020 0.00045 -0.00027 -0.00002 -0.00006 0.00007 0.00002 0.00001 0.00004 -0.00009 0.00006 0.00008 0.00008 0.00010 -0.00000 0.00004 -0.00003 0.00002 0.00056 0.00001 0.00019 0.00059 0.00004 0.00022 -0.00005 0.00001 0.00003 0.00008 -0.00009 -0.00011 -0.00003 -0.00005 -0.00005 -0.00010 -0.00000 -0.00005 -0.00004 -0.00033 0.00024 -0.00005 0.00002 -0.00027 -0.00000 0.00030 0.00003 0.00033 0.00007 0.00004 0.00036 0.00007 0.00006 -0.00030 -0.00046 -0.00009 -0.00008 0.00004 0.00009 0.00000 -0.00001 0.00004 -0.00000 -0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00000 -0.00011 0.00001 -0.00002 -0.00001 -0.00018 -0.00005 0.00014 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00006 -0.00009 0.00003 -0.00003 -0.00004 0.00006 0.00007 -0.00009 0.00003 0.00008 -0.00012 0.00004 -0.00005 0.00004 0.00001 0.00000 -0.00009 0.00008 0.00005 0.00001 -0.00020 0.00045 -0.00027 -0.00002 -0.00006 0.00007 0.00002 0.00001 0.00004 -0.00009 0.00006 0.00008 0.00008 0.00010 -0.00000 0.00004 -0.00003 0.00002 0.00056 0.00001 0.00019 0.00059 0.00004 0.00022 -0.00005 0.00001 0.00003 0.00008 -0.00009 -0.00011 -0.00003 -0.00005 -0.00005 -0.00010 -0.00000 -0.00005 -0.00004 -0.00033 0.00024 -0.00005 0.00002 -0.00027 -0.00000 0.00030 0.00003 0.00033 0.00007 0.00004 0.00036 0.00007 0.00006 -0.00030 -0.00046 -0.00009 2.52375 2.52373 3.03411 2.57158 2.05056 2.60518 2.05055 2.60519 1.92086 1.92087 2.86097 2.39995 2.75548 2.86098 2.39994 2.75548 2.27212 4.31938 2.84130 2.84130 2.18370 2.18371 1.84935 2.21683 2.21667 2.28417 1.85450 2.14451 2.28417 1.85450 2.14450 1.93315 2.11996 2.23004 1.93314 2.11992 2.23008 2.16195 2.01647 2.10445 2.16195 2.01647 2.10446 1.99519 2.14348 2.14347 1.83160 1.90187 1.90175 1.85987 1.85996 2.09113 2.06064 2.06065 3.11223 3.11231 3.14447 3.14546 0.01529 -3.13481 -3.09980 0.03329 -0.01529 3.13481 3.09980 -0.03329 1.55452 -0.43186 -2.74225 -1.55516 2.74165 0.43126 0.00000 3.13674 -3.13674 0.00000 -0.00959 3.14118 3.13637 0.00395 0.00959 -3.14118 -3.13638 -0.00395 0.14618 -3.04337 -2.96871 0.12493 0.04015 -3.12943 -0.14622 3.04334 2.96867 -0.12496 -0.04009 3.12950 -2.44499 1.87035 -0.23945 2.44502 -1.87034 0.23942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.000966 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.670573e-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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 13 13 13 18 19 6 8 13 3 4 6 5 8 7 9 12 16 19 12 17 18 14 15 16 17 20 21 1.3356 1.3355 1.6055 1.3608 1.0851 1.3786 1.0851 1.3786 1.0165 1.0165 1.5139 1.27 1.4581 1.514 1.27 1.4581 1.2024 2.2858 1.5036 1.5035 1.1556 1.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 16 12 12 17 10 10 11 1 1 1 15 15 16 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 17 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 16 19 19 17 18 18 11 14 14 15 16 17 16 17 17 13 13 105.9605 127.0125 127.0077 130.8728 106.2512 122.8755 130.8698 106.2605 122.8691 110.7629 121.4669 127.7681 110.7572 121.468 127.7728 123.8661 115.5423 120.5742 123.8734 115.5328 120.5759 114.3159 122.8176 122.8072 104.9398 108.9689 108.9739 106.537 106.5828 119.814 118.0695 118.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 11 10 11 18 19 18 20 21 20 5 7 5 -1 -1 -2 178.3165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3213 180.1628 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 16 16 19 19 12 19 17 17 18 18 12 18 1 15 17 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 6 6 6 6 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 16 16 12 12 12 12 17 17 16 16 16 17 17 2 7 2 7 3 9 3 9 15 16 17 15 16 17 5 8 5 8 1 7 1 7 1 9 1 9 11 14 11 14 13 13 10 14 10 14 13 13 10 10 10 11 11 0.8726 -179.6156 -177.6099 1.9019 -0.8757 179.6087 177.607 -1.9087 89.0351 -24.7446 -157.1304 -89.1378 157.0825 24.6967 0.0027 179.7213 -179.7234 -0.0048 -0.5441 179.9826 179.7025 0.2293 0.5523 -179.9704 -179.7011 -0.2237 8.3779 -174.3532 -170.1081 7.1608 2.2989 -179.2878 -8.3774 174.3534 170.0907 -7.1785 -2.301 179.3046 -140.1084 107.1592 -13.7228 140.1062 -107.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 288 A 270 A 270 495 288 66 66 1263.3201636091 21 21 21 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 -0.0148380175 0.000000 2.233738 0.000000 2.233635 1.360820 0.000000 3.259595 1.085112 2.227526 0.000000 3.259460 2.227496 1.085106 2.780929 0.000000 1.335557 1.378578 2.191415 2.168398 3.260680 0.000000 2.057738 2.156440 3.182101 2.592403 4.232047 1.016488 0.000000 1.335482 2.191582 1.378620 3.260849 2.168368 2.132633 3.100778 0.000000 2.057672 3.182255 2.156512 4.232201 2.592405 3.100783 4.023948 1.016477 0.000000 3.612836 5.447729 5.756537 6.218041 6.762758 4.142177 3.854281 4.751880 5.008750 0.000000 3.612754 5.756680 5.447524 6.763009 6.217704 4.752107 5.009182 4.141796 3.853602 2.543987 0.000000 4.197502 6.247953 6.247769 7.142193 7.141877 5.058485 5.015359 5.058160 5.014766 1.513923 1.514026 0.000000 1.605537 3.794207 3.794103 4.760780 4.760630 2.634983 2.863140 2.634863 2.862988 2.381325 2.381141 2.822475 0.000000 5.390784 7.406741 7.406515 8.277966 8.277566 6.219092 6.121505 6.218689 6.120754 2.389706 2.389684 1.202360 4.020452 0.000000 3.113676 4.871502 4.871929 5.731627 5.732403 3.863756 3.975020 3.864746 3.976942 3.883134 3.883653 4.287957 2.285817 5.317302 0.000000 2.531385 4.313827 4.706200 5.085485 5.752823 2.967293 2.686882 3.788388 4.205476 1.270002 2.869001 2.459210 1.503581 3.536890 3.072823 0.000000 2.531381 4.706368 4.313711 5.753053 5.085261 3.788597 4.205800 2.967049 2.686422 2.869188 1.269991 2.459377 1.503480 3.536941 3.073609 2.601747 0.000000 4.810600 6.872417 6.357310 7.904109 6.967693 6.014041 6.371547 5.048678 4.521744 3.855011 1.458149 2.514283 3.749687 2.814308 5.039094 4.318173 2.371300 0.000000 4.810661 6.357502 6.872251 6.968049 7.903834 5.049061 4.522474 6.013794 6.371082 1.458140 3.855132 2.514318 3.749825 2.814580 5.038034 2.371280 4.318390 5.006075 0.000000 5.830355 7.819372 7.185551 8.857499 7.682462 7.055015 7.468079 5.904998 5.258362 4.960185 2.613433 3.552215 4.864326 3.583662 6.043895 5.470538 3.427874 1.155563 6.025884 0.000000 5.830417 7.185739 7.819202 7.682831 8.857218 5.905382 5.259100 7.054770 7.467610 2.613436 4.960365 3.552304 4.864463 3.584040 6.042596 3.427862 5.470782 6.025954 1.155576 6.986783 0.000000 C8H4BIN6O 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 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:1.5303,1.1752,-.0061;3.2877,2.3706,-.6932;3.2872,2.3788,.6676;3.9661,2.8285,-1.4058;3.965,2.8452,1.3751;2.1907,1.6282,-1.075;1.8818,1.4143,-2.0195;2.1898,1.6411,1.0576;1.8802,1.4387,2.0044;-1.7696,.4309,-1.2744;-1.77,.4453,1.2695;-2.5871,.3592,-.0022;.2324,.2301,-.0009;-3.7875,.2916,-.0019;1.0561,-1.9021,.0104;-.5004,.3989,-1.3029;-.5007,.4138,1.2988;-2.5366,.6058,2.4995;-2.5357,.5769,-2.5065;-3.1166,.7468,3.4889;-3.1153,.7064,-3.4978; 0.3710531 0.2452365 0.2344024 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= 286 286 286 286 286 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1032.84428965108 -1032.84428965 1 8.418430517761e+02 -4.867464571498e+03 1.729471904479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572691240 LenY= 1572607855 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6259 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1361896799. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.04D-14 1.52D-09 XBig12= 1.12D+02 5.14D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.04D-14 1.52D-09 XBig12= 2.14D+01 8.28D-01. 63 vectors produced by pass 2 Test12= 2.04D-14 1.52D-09 XBig12= 1.98D+00 2.03D-01. 63 vectors produced by pass 3 Test12= 2.04D-14 1.52D-09 XBig12= 4.62D-02 4.24D-02. 63 vectors produced by pass 4 Test12= 2.04D-14 1.52D-09 XBig12= 4.56D-04 4.52D-03. 63 vectors produced by pass 5 Test12= 2.04D-14 1.52D-09 XBig12= 3.67D-06 3.46D-04. 63 vectors produced by pass 6 Test12= 2.04D-14 1.52D-09 XBig12= 2.58D-08 2.64D-05. 46 vectors produced by pass 7 Test12= 2.04D-14 1.52D-09 XBig12= 1.64D-10 2.43D-06. 4 vectors produced by pass 8 Test12= 2.04D-14 1.52D-09 XBig12= 9.18D-13 1.24D-07. 3 vectors produced by pass 9 Test12= 2.04D-14 1.52D-09 XBig12= 5.11D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 494 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.772 -4.880 130.445 0.026 0.132 149.311 217.267 -10.963 147.573 0.054 0.198 177.514 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT2185.300S 2024-09-25T15:19:05.000 -19.29532 -14.57797 -14.57795 -14.47506 -14.47503 -14.46111 -14.46110 -10.42900 -10.42767 -10.40758 -10.40750 -10.40745 -10.40682 -10.34899 -10.34897 -6.94021 -6.91381 -4.95990 -4.94903 -4.94858 -1.99399 -1.99080 -1.99037 -1.98112 -1.98110 -1.21459 -1.18458 -1.07356 -1.06891 -1.03336 -1.00507 -0.99910 -0.93402 -0.83955 -0.81895 -0.80454 -0.78436 -0.77652 -0.74640 -0.72647 -0.65591 -0.64252 -0.63502 -0.62128 -0.60877 -0.59392 -0.58450 -0.57266 -0.56668 -0.51918 -0.49674 -0.48078 -0.47612 -0.46204 -0.46192 -0.44662 -0.43804 -0.43503 -0.42772 -0.42501 -0.41261 -0.39978 -0.36201 -0.33585 -0.32920 -0.32659 -0.06596 -0.01340 0.01107 0.03980 0.06486 0.08615 0.09081 0.11274 0.12720 0.13505 0.14782 0.14975 0.18424 0.18510 0.20708 0.21142 0.21973 0.23349 0.23694 0.24347 0.26323 0.26475 0.29155 0.32318 0.34102 0.34213 0.37019 0.38386 0.38789 0.39942 0.40520 0.42086 0.45271 0.45759 0.48059 0.48406 0.48723 0.49215 0.50550 0.51117 0.51335 0.51694 0.53067 0.55417 0.55904 0.56483 0.57640 0.57888 0.58316 0.58576 0.59691 0.60102 0.63773 0.65076 0.66682 0.67395 0.68591 0.69365 0.69794 0.71292 0.72170 0.72567 0.73426 0.74828 0.75625 0.76006 0.77690 0.77936 0.77963 0.78088 0.80154 0.82632 0.83261 0.85040 0.85732 0.86837 0.89292 0.91301 0.93089 0.96141 0.96663 0.97919 1.00514 1.00716 1.02112 1.02172 1.03199 1.07004 1.07061 1.08425 1.11644 1.12381 1.15152 1.16101 1.17343 1.18896 1.19085 1.20073 1.20451 1.22199 1.23562 1.23818 1.24976 1.29043 1.31869 1.32821 1.33895 1.34571 1.36572 1.37240 1.45016 1.45510 1.46480 1.48516 1.50454 1.51166 1.55028 1.55660 1.61594 1.62630 1.65323 1.68695 1.69613 1.69826 1.70491 1.72993 1.74640 1.74958 1.76083 1.78617 1.82550 1.84470 1.84692 1.89991 1.91170 1.92006 1.94005 1.96118 1.97282 2.00142 2.00579 2.03823 2.04564 2.05884 2.06184 2.10662 2.12329 2.13484 2.16232 2.17578 2.24732 2.28238 2.29044 2.32446 2.34094 2.34602 2.34802 2.37037 2.38384 2.39765 2.45151 2.45985 2.47855 2.48947 2.50355 2.52279 2.57667 2.69414 2.69873 2.71199 2.72439 2.73852 2.74353 2.76905 2.77910 2.80522 2.83243 2.85153 2.88783 2.90677 2.92224 2.95172 3.03317 3.03583 3.06632 3.07044 3.08366 3.13930 3.17217 3.21616 3.28156 3.31989 3.37705 3.39380 3.53712 3.56387 3.60478 3.61403 3.65338 3.72702 18.83773 18.85969 19.11571 56.66488 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 C C C H H N H N H C C C B O I N N C C N N 0.218987 0.055583 0.055549 0.085344 0.085323 -0.108061 0.199018 -0.108047 0.199003 -0.181796 -0.181707 0.200932 -0.194328 -0.105061 -0.145711 -0.045809 -0.045814 -0.072807 -0.072766 0.081089 0.081079 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 10 11 12 13 14 15 16 17 18 19 20 21 C C C N N C C C B O I N N C C N N 0.218987 0.140927 0.140872 0.090957 0.090956 -0.181796 -0.181707 0.200932 -0.194328 -0.105061 -0.145711 -0.045809 -0.045814 -0.072807 -0.072766 0.081089 0.081079 -0.00000 4.51510595e+00 2.20653071e+00 -1.15158322e-02 1.96771811e+02 -4.87991592e+00 1.30445347e+02 2.60913108e-02 1.32165694e-01 1.49311149e+02 -1.7410 -0.0003 -0.0003 0.0003 3.5895 6.0374 40.6832 42.6114 57.6433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6711 42.6114 57.6432 60.0496 65.4097 87.0898 115.7193 166.7807 201.5843 219.0553 233.2776 264.5611 311.8399 361.9390 384.8321 417.9576 418.1510 467.2902 470.3721 476.6051 636.7705 638.7529 669.9164 697.7865 737.1760 745.1227 752.1125 763.6078 769.7272 783.6205 879.5241 891.3266 896.8493 941.1088 958.9096 1044.0002 1085.6981 1135.5919 1140.0735 1160.3549 1210.1985 1301.2360 1313.7568 1343.7032 1459.3032 1536.9337 1575.0142 1669.5057 1725.3493 1748.4795 1872.0936 2409.7003 2410.2014 3310.0714 3328.9727 3643.5696 3648.8154 7.0131 10.8192 12.3679 5.0024 12.6461 7.2308 13.1562 9.4904 14.9396 13.0654 8.9621 7.2811 8.5741 11.7342 11.3533 10.5662 12.7812 13.2441 12.3741 12.3503 3.6881 9.1145 9.0050 12.0358 1.1915 1.6816 13.1977 1.1910 4.5988 3.3809 12.0868 12.1270 1.3750 6.3079 5.3364 2.4889 1.5286 6.1848 1.8176 1.6891 10.8841 3.2564 1.4058 10.3167 2.8326 6.4683 6.2458 3.7924 12.7768 12.7682 13.2343 12.7013 12.7001 1.0942 1.1130 1.0820 1.0861 0.0068 0.0116 0.0242 0.0106 0.0319 0.0323 0.1038 0.1555 0.3577 0.3694 0.2873 0.3003 0.4912 0.9057 0.9906 1.0875 1.3167 1.7039 1.6130 1.6529 0.8811 2.1910 2.3811 3.4528 0.3815 0.5501 4.3986 0.4092 1.6053 1.2232 5.5088 5.6764 0.6516 3.2916 2.8910 1.5983 1.0616 4.6992 1.3919 1.3399 9.3920 3.2486 1.4296 10.9749 3.5541 9.0023 9.1287 6.2279 22.4091 22.9986 27.3280 43.4534 43.4676 7.0634 7.2671 8.4632 8.5194 0.6072 1.3938 0.2141 0.4413 4.3938 0.1439 5.3926 0.0655 16.1737 0.0071 3.0286 0.6905 2.2487 27.8035 16.7866 6.0687 2.5627 0.1766 3.2848 3.3173 0.0054 0.0309 68.6322 0.0158 0.0051 5.6040 2.2574 198.4191 37.0358 5.4016 3.6162 100.2763 0.4662 0.0047 21.8872 41.9017 78.5440 69.6139 95.2980 1.9585 19.3450 73.4426 1.0520 20.9066 5.8689 4.4530 3.1231 66.6232 16.6804 46.4899 186.2241 1.9803 0.4219 10.1609 9.1743 273.3056 15.2225 -0.00 -0.00 0.02 0.10 -0.04 0.22 -0.12 0.05 0.22 0.21 -0.08 0.30 -0.23 0.11 0.30 0.17 -0.07 0.09 0.34 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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) 0 1-A -1032.8442897 2.238E-9 1.664E-5 0.1314466 0.1464808 -1032.6978089 -1032.6968647 -1032.7583525 -11.0739773,9.4024339,1.6715434,-4.7119232,4.1454273,-15.1950016 C01 [X(C8H4B1I1N6O1)] 1.4994255 3.5157846 -3.2628322 0.020276 -0.0778724 0.1281644 -0.0703326 0.3294306 -0.0039466 0.1217356 -0.0024133 0.2809505 -0.0443475 0.0225132 0.0533083 0.1080803 0.0639578 0.1861375 -0.0135648 -0.0619451 -0.0018764 -0.0657442 0.0066373 -0.0084977 0.0203436 -0.0228479 -0.0797529 -0.0243318 0.1902854 0.1062323 0.1733272 -0.021556 -0.0011495 -0.0182671 0.101458 0.0024934 -0.0014787 0.0022225 0.107145 0.1747071 -0.0165547 0.0021782 -0.0158455 0.1100485 0.0028115 -0.0008399 0.003972 0.0970831 -0.1891198 -0.0268199 -0.0806375 -0.1015304 -0.3450999 -0.1934927 -0.0375856 0.0079174 -0.3697304 0.2758504 0.0284828 0.0071008 0.0397143 0.3160407 0.0497116 -0.0065697 0.0210118 0.3411078 -0.1637113 -0.0155601 -0.0147447 -0.0164894 -0.3424402 0.0058289 0.0053598 -0.2120353 -0.3971418 0.2719054 0.0236306 -0.0077886 0.0309888 0.3206932 0.0214015 -0.0097277 0.0541979 0.3405955 0.2455285 0.2232846 0.1418689 0.2427335 0.5268393 0.0956094 0.443756 0.2909621 0.2460597 0.0460994 -0.058028 -0.0491495 -0.2937516 0.2813809 0.3533873 -0.1704812 0.1100848 0.6921939 0.6931451 0.2485777 -0.2459688 0.371589 0.6206207 -0.167376 -0.3488266 -0.1401777 0.7130176 1.0373389 0.1055937 -0.1400752 0.1225614 0.9074719 -0.1129732 -0.1541052 -0.1092987 0.9296473 -0.6843854 -0.2483908 0.2543565 -0.3248866 -0.5539515 0.1409656 0.3182401 0.124052 -0.6452019 -0.6983925 0.0872017 0.0273589 0.129219 -0.3606428 0.0658487 -0.007656 0.0750525 -0.3080676 -0.3508914 -0.1905104 -0.1534606 -0.0432579 -0.7300468 -0.1011293 -0.0182508 -0.0503364 -0.6603302 -0.3089579 0.0223387 0.086436 -0.0726976 -0.6447884 -0.0583455 -0.0923509 -0.0974468 -0.7888221 0.0647418 -0.0229898 0.0489284 -0.0189848 -0.0078238 -0.1428833 0.0713005 -0.0858273 -0.1695827 0.0138303 -0.1236945 -0.0310779 -0.129993 -0.0817858 -0.0777824 -0.0514805 -0.1353552 -0.0444383 -0.2542992 0.0087214 -0.0205407 0.0324791 -0.24753 -0.0054361 0.006558 0.0174608 -0.2323739 -0.2569012 0.0249949 0.0033903 0.0083274 -0.2409846 0.0189226 -0.0297006 -0.0023834 -0.2364672 166.4297609|23.3768642|150.4965813|-23.3139475|-6.1525403|159.6019646 -0.000007356 -0.000014192 -0.000038890 0.000013829 0.000007279 0.000030452 -0.000001414 0.000041932 0.000003704 -0.000001820 -0.000003417 0.000003480 -0.000001975 0.000002030 0.000001567 -0.000014719 -0.000025977 0.000023417 -0.000002306 0.000006636 0.000013858 0.000003133 0.000012723 -0.000040830 0.000000781 -0.000004297 0.000001233 0.000013757 -0.000008160 -0.000009174 -0.000024561 -0.000002904 -0.000001028 0.000020945 -0.000000155 0.000035206 0.000006392 -0.000053696 -0.000035874 -0.000002606 0.000005632 -0.000014934 -0.000001677 0.000017667 0.000010999 -0.000008072 0.000012357 -0.000003270 0.000010058 0.000001202 0.000017470 0.000004246 -0.000005324 -0.000011949 -0.000020079 0.000000298 -0.000000961 0.000000117 0.000000972 0.000007243 0.000013328 0.000009392 0.000008281 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:-.1754,1.2839,-1.1954;.0511,2.4297,-3.0995;.2789,3.2888,-2.0691;.0641,2.5888,-4.1728;.5296,4.3445,-2.067;-.2325,1.2078,-2.5276;-.4527,.3352,-3.0002;.1244,2.5542,-.9127;.2206,2.8758,.0467;-2.1093,-1.5562,-.079;-1.6825,.0498,1.8472;-2.3959,-1.1947,1.3629;-.3848,.0844,-.1489;-3.1647,-1.8138,2.0495;1.6963,-.816,.1393;-1.2276,-.9826,-.7907;-.7911,.6599,1.1793;-2.107,.5511,3.149;-2.9465,-2.6092,-.6415;-2.4321,.9794,4.1719;-3.6037,-3.4315,-1.1184; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C8H4BIN6O)] 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 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:-.1754,1.2839,-1.1954;.0511,2.4297,-3.0995;.2789,3.2888,-2.0691;.0641,2.5888,-4.1728;.5296,4.3445,-2.067;-.2325,1.2078,-2.5276;-.4527,.3352,-3.0002;.1244,2.5542,-.9127;.2206,2.8758,.0467;-2.1093,-1.5562,-.079;-1.6825,.0498,1.8472;-2.3959,-1.1947,1.3629;-.3848,.0844,-.1489;-3.1647,-1.8138,2.0495;1.6963,-.816,.1393;-1.2276,-.9826,-.7907;-.7911,.6599,1.1793;-2.107,.5511,3.149;-2.9465,-2.6092,-.6415;-2.4321,.9794,4.1719;-3.6037,-3.4315,-1.1184; chk=3_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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "3_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 695 A 602 A 602 993 695 66 66 1263.3201636091 21 21 21 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 -0.0148380175 0.000000 2.233738 0.000000 2.233635 1.360820 0.000000 3.259595 1.085112 2.227526 0.000000 3.259460 2.227496 1.085106 2.780929 0.000000 1.335557 1.378578 2.191415 2.168398 3.260680 0.000000 2.057738 2.156440 3.182101 2.592403 4.232047 1.016488 0.000000 1.335482 2.191582 1.378620 3.260849 2.168368 2.132633 3.100778 0.000000 2.057672 3.182255 2.156512 4.232201 2.592405 3.100783 4.023948 1.016477 0.000000 3.612836 5.447729 5.756537 6.218041 6.762758 4.142177 3.854281 4.751880 5.008750 0.000000 3.612754 5.756680 5.447524 6.763009 6.217704 4.752107 5.009182 4.141796 3.853602 2.543987 0.000000 4.197502 6.247953 6.247769 7.142193 7.141877 5.058485 5.015359 5.058160 5.014766 1.513923 1.514026 0.000000 1.605537 3.794207 3.794103 4.760780 4.760630 2.634983 2.863140 2.634863 2.862988 2.381325 2.381141 2.822475 0.000000 5.390784 7.406741 7.406515 8.277966 8.277566 6.219092 6.121505 6.218689 6.120754 2.389706 2.389684 1.202360 4.020452 0.000000 3.113676 4.871502 4.871929 5.731627 5.732403 3.863756 3.975020 3.864746 3.976942 3.883134 3.883653 4.287957 2.285817 5.317302 0.000000 2.531385 4.313827 4.706200 5.085485 5.752823 2.967293 2.686882 3.788388 4.205476 1.270002 2.869001 2.459210 1.503581 3.536890 3.072823 0.000000 2.531381 4.706368 4.313711 5.753053 5.085261 3.788597 4.205800 2.967049 2.686422 2.869188 1.269991 2.459377 1.503480 3.536941 3.073609 2.601747 0.000000 4.810600 6.872417 6.357310 7.904109 6.967693 6.014041 6.371547 5.048678 4.521744 3.855011 1.458149 2.514283 3.749687 2.814308 5.039094 4.318173 2.371300 0.000000 4.810661 6.357502 6.872251 6.968049 7.903834 5.049061 4.522474 6.013794 6.371082 1.458140 3.855132 2.514318 3.749825 2.814580 5.038034 2.371280 4.318390 5.006075 0.000000 5.830355 7.819372 7.185551 8.857499 7.682462 7.055015 7.468079 5.904998 5.258362 4.960185 2.613433 3.552215 4.864326 3.583662 6.043895 5.470538 3.427874 1.155563 6.025884 0.000000 5.830417 7.185739 7.819202 7.682831 8.857218 5.905382 5.259100 7.054770 7.467610 2.613436 4.960365 3.552304 4.864463 3.584040 6.042596 3.427862 5.470782 6.025954 1.155576 6.986783 0.000000 C8H4BIN6O 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 0 333.84067000000005 AuxInfo=1/0/N:2,3,18,19,11,10,12,1,13,15,20,21,6,8,17,16,14/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,11.1,12.1,15.2,16.2,17.1/rA:21nC3C3C3HHNHNHC3C3C3B4O1IN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;s13;s10s13;s11s13;s11;s10;s18;s19;/rC:1.5303,1.1752,-.0061;3.2877,2.3706,-.6932;3.2872,2.3788,.6676;3.9661,2.8285,-1.4058;3.965,2.8452,1.3751;2.1907,1.6282,-1.075;1.8818,1.4143,-2.0195;2.1898,1.6411,1.0576;1.8802,1.4387,2.0044;-1.7696,.4309,-1.2744;-1.77,.4453,1.2695;-2.5871,.3592,-.0022;.2324,.2301,-.0009;-3.7875,.2916,-.0019;1.0561,-1.9021,.0104;-.5004,.3989,-1.3029;-.5007,.4138,1.2988;-2.5366,.6058,2.4995;-2.5357,.5769,-2.5065;-3.1166,.7468,3.4889;-3.1153,.7064,-3.4978; 0.3710531 0.2452365 0.2344024 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= 685 685 685 685 685 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1033.27767617090 -1033.37164317789 -0.093967006988 -1033.66166061109 -0.290017433199 -1033.66239986689 -0.000739255799 -1033.66244168984 -0.000041822951 -1033.66245494693 -0.000013257095 -1033.66245670212 -0.000001755187 -1033.66245683045 -0.000000128326 -1033.66245686376 -0.000000033310 -1033.66245686888 -0.000000005128 -1033.66245686987 -0.000000000986 -1033.66245687000 -0.000000000134 -1033.66245687004 -0.000000000034 -1033.66245687 13 8.459232527738e+02 -4.872931412695e+03 1.730040377459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571883322 LenY= 1571399602 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. PT4661.700S 2024-09-25T15:25:44.000 -19.28840 -14.56556 -14.56554 -14.46879 -14.46878 -14.45316 -14.45315 -10.42131 -10.41666 -10.40043 -10.40040 -10.39467 -10.39393 -10.33755 -10.33754 -6.94375 -6.90889 -4.96136 -4.95302 -4.95280 -1.99597 -1.99343 -1.99322 -1.98604 -1.98603 -1.21967 -1.19814 -1.08187 -1.07971 -1.04518 -1.01713 -1.01111 -0.93923 -0.84903 -0.82123 -0.81157 -0.78644 -0.78133 -0.75145 -0.72848 -0.65311 -0.64455 -0.63624 -0.62031 -0.61019 -0.59174 -0.58660 -0.57911 -0.56967 -0.52044 -0.49920 -0.48378 -0.47460 -0.47033 -0.46967 -0.44897 -0.44061 -0.43787 -0.43413 -0.42887 -0.41539 -0.40002 -0.36423 -0.34000 -0.33409 -0.33233 -0.07009 -0.01988 0.00599 0.03366 0.05612 0.06525 0.08175 0.09378 0.09696 0.10601 0.12198 0.12443 0.12547 0.13980 0.14135 0.15646 0.17093 0.17613 0.17920 0.19447 0.19662 0.20691 0.21494 0.22042 0.23096 0.24120 0.24432 0.24713 0.25154 0.26671 0.27739 0.28348 0.28447 0.29604 0.30318 0.30414 0.30910 0.31007 0.32479 0.33142 0.33436 0.34319 0.34932 0.35125 0.36367 0.36405 0.37345 0.38367 0.38882 0.40160 0.40533 0.40684 0.41448 0.42644 0.43159 0.43449 0.44410 0.44807 0.45556 0.45990 0.46629 0.47265 0.47396 0.48007 0.48956 0.49369 0.49532 0.50780 0.51773 0.52983 0.53566 0.54177 0.55014 0.55617 0.55743 0.56857 0.58325 0.58855 0.59088 0.60834 0.60893 0.61990 0.63103 0.63230 0.63618 0.63946 0.65452 0.66597 0.67710 0.68072 0.68834 0.69359 0.69954 0.70005 0.70525 0.71049 0.71454 0.72452 0.72986 0.74269 0.74973 0.77391 0.77792 0.77874 0.78987 0.80162 0.80252 0.80458 0.81830 0.82009 0.84193 0.84597 0.85133 0.85900 0.86866 0.88529 0.89192 0.90234 0.90936 0.91553 0.91619 0.94014 0.94841 0.95684 0.97011 0.97378 0.97912 0.98827 0.99525 1.00890 1.01366 1.03064 1.03431 1.04422 1.05424 1.05675 1.07693 1.08010 1.09266 1.10215 1.10663 1.12211 1.13410 1.14311 1.16253 1.17148 1.17903 1.19894 1.20156 1.22751 1.23757 1.24552 1.25028 1.27235 1.28039 1.29366 1.29585 1.31440 1.32151 1.32773 1.33235 1.34303 1.34970 1.35388 1.35707 1.36075 1.36679 1.38028 1.38252 1.38781 1.40610 1.42172 1.42667 1.43081 1.45085 1.45386 1.46645 1.47017 1.48629 1.48710 1.50757 1.51083 1.52113 1.52809 1.54316 1.54853 1.55051 1.55205 1.56523 1.57022 1.58005 1.59236 1.60062 1.60089 1.61609 1.62277 1.63714 1.65556 1.66581 1.66844 1.68402 1.70098 1.70213 1.72519 1.73084 1.74595 1.77247 1.77549 1.78276 1.78679 1.79720 1.80222 1.81203 1.83087 1.83737 1.85049 1.86309 1.89292 1.90708 1.91562 1.92583 1.93936 1.95047 1.98475 1.98642 2.00169 2.02056 2.03408 2.03798 2.05081 2.06396 2.06992 2.08425 2.12027 2.12870 2.16429 2.17522 2.18555 2.20629 2.23095 2.26498 2.27023 2.27545 2.27832 2.28342 2.30258 2.31676 2.33080 2.35798 2.36024 2.37057 2.38856 2.39987 2.40642 2.41607 2.44362 2.45927 2.46857 2.50644 2.50748 2.53076 2.53246 2.55078 2.55449 2.55459 2.57703 2.58895 2.60563 2.61345 2.61700 2.61949 2.66214 2.66923 2.71397 2.71962 2.73637 2.73831 2.74938 2.75142 2.77165 2.77447 2.79633 2.79840 2.81304 2.83319 2.83658 2.84703 2.87529 2.89822 2.92179 2.93594 2.94913 2.94970 2.96451 2.97072 2.98239 2.99606 2.99690 3.00107 3.01608 3.02156 3.04273 3.04487 3.05355 3.06652 3.07193 3.07681 3.07933 3.09807 3.11205 3.13598 3.13944 3.14408 3.14744 3.15774 3.15786 3.16763 3.17140 3.17746 3.18282 3.18317 3.19095 3.19602 3.21270 3.21375 3.22739 3.23385 3.24385 3.24831 3.24880 3.26107 3.27188 3.28569 3.29563 3.30359 3.31743 3.32313 3.34662 3.34953 3.35863 3.36040 3.38794 3.39951 3.40061 3.42843 3.43105 3.43914 3.44300 3.45924 3.47676 3.47970 3.48932 3.51224 3.52442 3.54331 3.55002 3.56013 3.56795 3.57539 3.59248 3.59605 3.61696 3.62336 3.63692 3.67973 3.70385 3.71868 3.72132 3.72744 3.75534 3.76624 3.80429 3.80568 3.81104 3.82291 3.83323 3.83757 3.85509 3.89877 3.90239 3.91248 3.91607 3.93756 3.94341 3.94614 3.97829 3.99531 4.01243 4.02266 4.02667 4.04704 4.05310 4.05415 4.06486 4.07546 4.09198 4.10255 4.14303 4.16269 4.17258 4.17666 4.20573 4.21887 4.24921 4.28287 4.29164 4.30503 4.33167 4.35497 4.36768 4.37808 4.41356 4.41504 4.43109 4.49939 4.50087 4.50607 4.51752 4.55997 4.57563 4.58075 4.59215 4.62433 4.64655 4.64708 4.65498 4.67058 4.67577 4.68043 4.68814 4.70487 4.73220 4.74667 4.74894 4.76408 4.78639 4.81335 4.83279 4.84037 4.86286 4.87584 4.88914 4.91952 4.92149 4.96524 4.97121 4.99485 4.99726 5.00882 5.03192 5.03699 5.08933 5.12254 5.12326 5.15064 5.15992 5.20291 5.22417 5.22945 5.24934 5.25292 5.26641 5.26782 5.27052 5.28650 5.29150 5.33468 5.34111 5.35139 5.38822 5.39968 5.40391 5.42751 5.48143 5.49662 5.51091 5.52887 5.54165 5.57822 5.61377 5.63061 5.64685 5.64794 5.69888 5.69998 5.71403 5.72611 5.74196 5.74373 5.75062 5.78285 5.79230 5.79546 5.82862 5.86802 5.91895 5.96997 6.04095 6.08987 6.20007 6.21767 6.23477 6.24568 6.29053 6.44198 6.45453 6.54060 6.68814 6.71327 6.85371 6.87550 6.90335 6.95351 7.17790 7.18709 15.57795 22.95266 23.05475 23.08746 23.29277 23.46149 23.59096 23.59751 23.60208 32.19404 32.19608 32.59841 32.64036 32.95245 32.97859 34.81400 34.85798 35.04103 43.04417 44.06135 119.77225 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 C C C H H N H N H C C C B O I N N C C N N 0.189809 -0.050558 -0.050595 0.171047 0.171018 -0.076346 0.188765 -0.076345 0.188763 0.215091 0.215164 0.189803 0.030993 -0.246259 -0.111395 -0.273553 -0.273710 -0.217674 -0.217611 0.016815 0.016777 -0.00000 11.5382 5.5026 -0.0287 12.7832 -122.5068 -106.7051 -135.5444 22.4617 -0.1276 -0.1576 -0.9214 14.8803 -13.9590 22.4617 -0.1276 -0.1576 237.9909 -68.4494 0.5585 56.5983 13.0905 -0.1184 142.8612 -30.4719 0.0532 0.5179 -3693.9618 -1386.2369 -2154.2166 209.7992 -1.1573 -2.2922 -0.9560 -2.0216 -3.7800 -665.9037 -1111.6656 -508.2946 -2.6606 1.4068 117.2246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON04 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1033.6624569 RMSD=8.962e-09 Dipole=1.5457207,3.5021862,-3.2617603 Quadrupole=-11.1952616,9.5740301,1.6212315,-4.9463991,4.3012879,-15.5373117 PG=C01 [X(C8H4B1I1N6O1)] 0 -0.1754497409 1.2839280807 -1.1954216522 0 0.051074689 2.4296563928 -3.0995166729 0 0.2788779267 3.288786896 -2.0690642765 0 0.06414241 2.5887935549 -4.1728161543 0 0.5296416477 4.344518654 -2.0670373541 0 -0.232471552 1.2077828802 -2.5275865008 0 -0.4526924492 0.3352351394 -3.0002499354 0 0.1244306481 2.554226147 -0.9127075229 0 0.2206346573 2.8758356347 0.0467386072 0 -2.1093330732 -1.5562073554 -0.0790397982 0 -1.6824621899 0.0497607139 1.847231208 0 -2.3958512699 -1.1947393547 1.362907127 0 -0.3847735038 0.0844389168 -0.1489239134 0 -3.1646900167 -1.8137532893 2.0494773769 0 1.6963411353 -0.8160176942 0.1393451507 0 -1.2276205878 -0.9825731946 -0.790679718 0 -0.7910836749 0.6598637992 1.1793266951 0 -2.1069936209 0.5511255238 3.1490016701 0 -2.9465479596 -2.6092289983 -0.6415247902 0 -2.4321087486 0.9793510126 4.1718650931 0 -3.6036957168 -3.4314684697 -1.1184266492