Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 65 65 291 (5D, 7F) def2SVP 78 78 C1[X(C12H13BIP)] C1[X(C12H13BIP)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 312.817631 0 1 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:-.0756,1.3794,-.5077;.027,1.447,-1.9237;-1.4422,.2053,-.1918;-1.2515,-1.1809,-.2403;-2.7147,.7172,.0875;-2.3236,-2.0425,-.0176;-.2605,-1.5936,-.4425;-3.7835,-.1482,.3122;-2.8613,1.799,.1356;-3.5899,-1.5277,.2582;-2.1667,-3.1225,-.0552;-4.7721,.2593,.5335;-4.4282,-2.205,.4355;1.445,.399,-.1769;2.1287,-.2572,-1.2049;1.92,.3125,1.1359;3.2713,-1.0047,-.9208;1.7693,-.186,-2.2356;3.0577,-.4389,1.419;1.3976,.8462,1.9353;3.7336,-1.0982,.3911;3.8035,-1.5133,-1.7276;3.4241,-.5049,2.4456;4.6295,-1.6819,.6135;-.3011,3.0303,.3185;-.501,2.8697,1.4703;-1.22,3.5902,-.1658;1.526,4.2442,.0502; /usr/local/CompChem/Gaussian/g16/g16 Output=57_I.log chk=57_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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 1.4213 1.8292 1.8392 1.8598 1.4001 1.3998 1.3933 1.0923 1.3934 1.0927 1.3944 1.092 1.3941 1.0919 1.0922 1.3981 1.3988 1.3947 1.0939 1.3926 1.094 1.3941 1.0921 1.3956 1.092 1.0922 1.18 1.18 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 104.8618 98.3299 114.1513 104.1477 113.7294 119.5746 121.8557 118.6131 119.5253 120.1235 120.2659 119.6077 120.1559 119.5252 120.3171 120.1392 119.7037 120.1564 120.1166 119.6963 120.1869 119.9388 120.009 120.0518 121.4843 118.8496 119.6661 120.1652 120.1031 119.7317 120.1069 119.573 120.3175 119.9482 119.8948 120.1568 120.0528 119.8546 120.0909 120.0554 119.9604 119.9827 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 80.7008 -98.4113 -22.0943 158.7936 -153.9153 26.9726 -13.3136 166.7473 94.3988 -85.5403 -137.2689 42.792 173.5052 53.5052 -66.4948 53.2295 -66.7705 173.2295 -70.5812 169.4188 49.4188 -178.8259 1.8002 0.2783 -179.0956 178.9843 -1.4979 -0.1489 179.3688 -0.1785 -179.8854 179.1995 -0.5073 -0.0807 179.75 -179.5946 0.2361 -0.0524 -179.8106 179.6531 -0.1051 0.182 179.9401 -179.6479 0.1102 -179.3297 0.6818 0.6089 -179.3797 179.0563 -1.5212 -0.8839 178.5386 -0.0077 -179.8366 179.981 0.152 0.5578 -179.9034 -178.8603 0.6785 -0.3225 -179.8785 179.5061 -0.0499 0.0475 179.6034 -179.4903 0.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 307 A 291 A 520 307 1186.1976225999 28 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 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00109 0.00339 0.01512 0.01574 0.02108 0.02109 0.02128 0.02131 0.02144 0.02151 0.02155 0.02158 0.02162 0.02163 0.02166 0.02169 0.02171 0.02171 0.02204 0.02316 0.03347 0.04646 0.05176 0.06566 0.07420 0.10142 0.12744 0.13233 0.15826 0.15985 0.15994 0.15997 0.16000 0.16001 0.16006 0.16015 0.16032 0.16054 0.16173 0.17654 0.18555 0.20771 0.21279 0.21927 0.21999 0.22021 0.22062 0.22484 0.23510 0.23584 0.24270 0.24815 0.25136 0.26136 0.28187 0.34351 0.34361 0.34529 0.34556 0.34562 0.34570 0.34580 0.34585 0.34593 0.34594 0.42079 0.42180 0.42233 0.42405 0.45796 0.45915 0.46157 0.46247 0.46564 0.46749 0.46975 0.47150 -3.80978075e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66889 3.44610 3.42270 3.66420 2.64677 2.64552 2.63117 2.06508 2.63421 2.06378 2.63650 2.06333 2.63347 2.06313 2.06382 2.64216 2.64538 2.63423 2.06516 2.62983 2.06482 2.63353 2.06313 2.63675 2.06294 2.06367 2.29635 2.29434 4.24631 1.82842 1.79083 1.96870 1.85668 1.98491 2.01453 2.11639 2.07662 2.09018 2.09474 2.09824 2.09015 2.09359 2.09542 2.09415 2.09577 2.09019 2.09722 2.09653 2.08867 2.09798 2.09554 2.09344 2.09419 2.11793 2.07170 2.09356 2.09363 2.09957 2.08995 2.09197 2.09591 2.09521 2.09403 2.09091 2.09823 2.09621 2.08991 2.09702 2.09693 2.09306 2.09317 1.85958 1.86413 1.83350 2.00739 1.95024 1.93651 1.38761 -1.75267 -0.50122 2.64168 -2.73819 0.40471 -0.17742 2.96612 1.73803 -1.40162 -2.32574 0.81780 -3.09384 1.03553 -1.02237 1.11030 -1.04351 -3.10141 -1.04286 3.08652 1.02862 -3.13180 0.02130 0.00847 -3.12161 3.13214 -0.01720 -0.00816 3.12568 -0.00314 -3.13999 3.12700 -0.00985 0.00253 3.13894 -3.13133 0.00509 -0.00254 -3.13831 3.13430 -0.00148 0.00284 3.13862 -3.13355 0.00223 -3.13213 0.01825 0.00749 -3.12532 3.13028 -0.02575 -0.00939 3.11776 -0.00082 -3.13605 3.13204 -0.00318 0.00463 3.13643 -3.12253 0.00927 -0.00396 -3.13767 3.13124 -0.00247 0.00204 3.13575 -3.12972 0.00399 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00022 -0.00022 -0.00021 -0.00022 0.00014 0.00013 0.00015 0.00013 0.00014 0.00013 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 2.66889 3.44611 3.42269 3.66420 2.64676 2.64552 2.63117 2.06508 2.63421 2.06377 2.63650 2.06333 2.63346 2.06313 2.06382 2.64216 2.64538 2.63423 2.06516 2.62983 2.06482 2.63352 2.06313 2.63675 2.06294 2.06367 2.29637 2.29435 4.24631 1.82843 1.79083 1.96871 1.85668 1.98491 2.01453 2.11639 2.07662 2.09018 2.09474 2.09824 2.09015 2.09359 2.09542 2.09415 2.09577 2.09019 2.09722 2.09652 2.08867 2.09798 2.09554 2.09344 2.09419 2.11792 2.07170 2.09356 2.09363 2.09957 2.08995 2.09197 2.09592 2.09521 2.09403 2.09091 2.09823 2.09621 2.08991 2.09702 2.09693 2.09306 2.09317 1.85958 1.86414 1.83350 2.00739 1.95023 1.93651 1.38739 -1.75290 -0.50144 2.64146 -2.73841 0.40449 -0.17727 2.96626 1.73817 -1.40149 -2.32560 0.81793 -3.09385 1.03553 -1.02238 1.11029 -1.04352 -3.10143 -1.04286 3.08651 1.02861 -3.13178 0.02130 0.00850 -3.12161 3.13212 -0.01720 -0.00819 3.12568 -0.00316 -3.14000 3.12700 -0.00984 0.00254 3.13895 -3.13133 0.00508 -0.00252 -3.13830 3.13430 -0.00147 0.00283 3.13861 -3.13355 0.00223 -3.13213 0.01825 0.00750 -3.12531 3.13029 -0.02575 -0.00940 3.11775 -0.00084 -3.13605 3.13202 -0.00319 0.00464 3.13643 -3.12252 0.00927 -0.00395 -3.13766 3.13124 -0.00247 0.00204 3.13575 -3.12971 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000769 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.186633e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 1.4123 1.8236 1.8112 1.939 1.4006 1.3999 1.3924 1.0928 1.394 1.0921 1.3952 1.0919 1.3936 1.0918 1.0921 1.3982 1.3999 1.394 1.0928 1.3916 1.0927 1.3936 1.0918 1.3953 1.0917 1.092 1.2152 1.2141 2.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 104.7609 102.6069 112.7985 106.3798 113.7268 115.424 121.2601 118.9813 119.7585 120.0197 120.2203 119.7567 119.9537 120.0586 119.9862 120.0785 119.759 120.1619 120.1221 119.6717 120.2055 120.0656 119.9455 119.9881 121.3485 118.6996 119.9519 119.9563 120.2964 119.7455 119.8611 120.087 120.0467 119.9793 119.8001 120.2196 120.1039 119.743 120.1507 120.1453 119.9234 119.9297 106.546 106.807 105.0519 115.015 111.7404 110.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 79.5043 -100.4205 -28.718 151.3572 -156.8868 23.1884 -10.1653 169.9464 99.5815 -80.3068 -133.2552 46.8566 -177.2642 59.3317 -58.5774 63.6156 -59.7885 -177.6975 -59.7513 176.8446 58.9355 -179.4387 1.2206 0.4855 -178.8552 179.4582 -0.9857 -0.4678 179.0884 -0.1798 -179.9084 179.1641 -0.5646 0.1447 179.8483 -179.4118 0.2918 -0.1453 -179.8122 179.5822 -0.0847 0.1629 179.8296 -179.5391 0.1277 -179.4576 1.0454 0.4293 -179.0677 179.3517 -1.4756 -0.5382 178.6345 -0.0473 -179.6822 179.4525 -0.1824 0.2654 179.7044 -178.9076 0.5314 -0.2266 -179.775 179.4068 -0.1416 0.1171 179.6654 -179.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206992222 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 0 312.817631 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2.566903 5.624117 6.706494 4.953315 6.614036 1.215178 0.000000 2.568122 3.090748 3.365831 4.752060 3.172976 5.698294 5.280855 4.471976 2.356857 5.584254 6.743003 4.817513 6.572219 4.151365 5.218886 4.673069 6.464746 5.284296 6.031640 4.270670 6.808387 7.335262 6.646011 7.873182 1.214111 2.049012 0.000000 3.327464 3.589121 5.033780 6.128518 5.524795 7.403177 6.151893 6.914294 5.027429 7.741971 8.278182 7.484850 8.815469 3.822596 4.537441 4.219103 5.455681 4.721193 5.193898 4.152816 5.741199 6.214455 5.800842 6.660526 2.247051 2.923817 2.911109 0.000000 C12H13BIP 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 0 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:.4231,-.4055,-.4537;.2325,-.497,-1.8501;2.2004,-.7294,-.2051;3.1589,.2674,-.4274;2.6058,-2.002,.2144;4.5102,-.0116,-.2408;2.8496,1.2687,-.7369;3.9601,-2.2752,.3998;1.8615,-2.7785,.4035;4.9114,-1.2828,.1712;5.2537,.769,-.4138;4.2709,-3.2685,.7295;5.9717,-1.4984,.3198;.1765,1.3605,-.136;.0849,2.2822,-1.1834;.0798,1.7979,1.1903;-.0938,3.6364,-.9054;.1444,1.945,-2.2212;-.0963,3.1513,1.4625;.1287,1.0769,2.0098;-.1818,4.0703,.416;-.1702,4.3532,-1.7253;-.1763,3.4896,2.4973;-.3254,5.1309,.6327;-.7345,-1.6001,.5426;-.5175,-1.3904,1.7197;-.4829,-2.7269,.167;-2.8229,-1.0072,-.0373; 0.4587455 0.2297060 0.1644477 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= 305 305 305 305 305 MxSgAt= 28 MxSgA2= 28. 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= 306 306 306 306 306 MxSgAt= 28 MxSgA2= 28. 1 2.55846966e+00 1.34590974e+00 -3.34955394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 53 0.011970379 -0.031926135 -0.015598524 -0.003557685 0.002420471 0.002934446 -0.001493337 0.001894935 -0.001838225 0.000713132 -0.000515307 -0.000061281 0.000478977 0.001274044 0.000303471 0.000318849 0.000305594 0.000123409 -0.000160163 -0.000050483 -0.000041815 -0.000481224 0.000209198 0.000013999 -0.000996089 -0.000332478 0.000350461 0.000036525 0.000466849 -0.000046874 0.000087775 0.000139771 -0.000002676 0.000128054 0.000007203 -0.000027817 0.000060924 0.000113016 0.000018987 -0.003645695 0.008081074 0.003349041 -0.001618358 0.000634444 -0.001799203 -0.001313508 0.000598035 0.001310072 -0.000627537 -0.000041694 0.000522003 0.000598390 0.000044062 0.000304363 -0.000011080 -0.000113777 -0.000089012 0.001010850 -0.000540034 0.000150717 -0.000546874 0.000461193 0.000112555 -0.000302482 0.000248727 0.000014437 -0.000121993 0.000292214 -0.000204389 -0.000093056 0.000067592 -0.000008500 0.005983059 0.016594414 0.008136125 -0.001081561 -0.007355054 0.016282753 -0.013156687 0.003706841 -0.011202931 0.007820418 0.003315285 -0.003005589 0.031926135 0.005607634 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1128.50359206805 -1128.50359400972 -0.000001941676 -1128.50359418276 -0.000000173041 -1128.50359419024 -0.000000007476 -1128.50359419273 -0.000000002489 -1128.50359419279 -0.000000000064 -1128.50359419281 -0.000000000023 -1128.50359419 7 9.375429789429e+02 -4.942005121598e+03 1.691285917007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572667872 LenY= 1572573182 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 /usr/local/CompChem/Gaussian/g16/l716.exe) PT6924S Fri Sep 6 15:19:57 2024 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H I 0.532777 0.036847 -0.194518 -0.007963 -0.009292 -0.012184 0.033801 -0.011272 0.051598 -0.005360 0.031699 0.034581 0.034938 -0.210043 -0.011055 0.027397 -0.015812 0.025741 -0.011584 0.048011 -0.007634 0.033385 0.036237 0.035424 -0.214462 0.004497 -0.014255 -0.241498 -0.00000 -77.28011 -10.33779 -10.33731 -10.33411 -10.33338 -10.33119 -10.33045 -10.32909 -10.32749 -10.32726 -10.32627 -10.32595 -10.32484 -6.90512 -6.84524 -6.73469 -4.92416 -4.91439 -4.91371 -4.88644 -4.88629 -4.88315 -1.95840 -1.95550 -1.95486 -1.94653 -1.94652 -0.98273 -0.97558 -0.89371 -0.86516 -0.86373 -0.86174 -0.78840 -0.74107 -0.72230 -0.71987 -0.71183 -0.68781 -0.63437 -0.62171 -0.58806 -0.57202 -0.56455 -0.55941 -0.54960 -0.53325 -0.52970 -0.52530 -0.52068 -0.48524 -0.48370 -0.46172 -0.45323 -0.45141 -0.44081 -0.40998 -0.40822 -0.36592 -0.36002 -0.35693 -0.35521 -0.34828 -0.29362 -0.29020 0.01301 0.02108 0.03148 0.04148 0.08944 0.10256 0.12780 0.13736 0.15495 0.16359 0.16460 0.16899 0.17147 0.18437 0.18913 0.20153 0.20500 0.21388 0.22073 0.22489 0.22641 0.26173 0.27786 0.31256 0.32078 0.33758 0.34695 0.34964 0.35368 0.35444 0.36181 0.37809 0.38792 0.40035 0.40699 0.41317 0.42993 0.43815 0.46140 0.46877 0.47414 0.47936 0.48941 0.49299 0.49701 0.51001 0.51471 0.52090 0.52341 0.53320 0.53853 0.54628 0.54789 0.55290 0.55738 0.55933 0.56729 0.56846 0.57886 0.59072 0.59373 0.60170 0.61862 0.62708 0.64568 0.65712 0.65788 0.67714 0.69809 0.70511 0.70987 0.71416 0.71553 0.72419 0.73263 0.73362 0.74241 0.75209 0.75437 0.76511 0.76823 0.77435 0.78139 0.78942 0.79336 0.79814 0.80816 0.81426 0.82147 0.83622 0.84228 0.84969 0.85464 0.86939 0.87204 0.87756 0.91139 0.92073 0.94857 0.95358 0.97015 0.98646 1.00622 1.04013 1.04584 1.05465 1.07680 1.12929 1.14298 1.16985 1.19217 1.21164 1.22619 1.25623 1.26654 1.30082 1.30275 1.30777 1.31269 1.32153 1.33532 1.34680 1.34776 1.35706 1.36641 1.37225 1.38451 1.41132 1.50401 1.55053 1.56252 1.58281 1.60635 1.61283 1.62605 1.69119 1.71251 1.73429 1.74311 1.75482 1.76658 1.77531 1.78341 1.79792 1.80116 1.81106 1.81557 1.81948 1.82316 1.82784 1.83048 1.83469 1.86728 1.86868 1.88946 1.89656 1.91387 1.91928 1.92867 1.95890 1.97616 1.99868 2.01291 2.01612 2.01669 2.04171 2.04360 2.05028 2.05103 2.06080 2.09166 2.13221 2.16449 2.17222 2.17667 2.20463 2.21101 2.21452 2.23134 2.23704 2.29933 2.30695 2.34049 2.35294 2.35882 2.36321 2.36768 2.36941 2.39619 2.40342 2.41120 2.41452 2.43677 2.45609 2.59094 2.59363 2.60445 2.65775 2.66876 2.67738 2.68163 2.68603 2.70542 2.70762 2.79229 2.79418 2.79612 2.80203 2.88438 2.89132 2.93702 2.94084 2.94499 2.94898 3.09140 3.09935 3.18036 3.18391 3.26901 3.27203 3.67180 3.67680 18.87320 18.89942 19.11126 56.66366 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H I 0.481741 0.042756 -0.192117 -0.003842 -0.007388 -0.013666 0.030231 -0.012535 0.049325 -0.005545 0.032261 0.034696 0.035128 -0.194690 -0.004553 0.028073 -0.016132 0.025848 -0.013032 0.042368 -0.006079 0.033417 0.035935 0.035432 -0.161252 -0.002782 -0.020869 -0.252730 -0.00000 2.53725549e+00 1.42045088e+00 -4.15011348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4491 3.6104 -1.0549 7.4658 -117.2125 -107.1143 -114.4035 -9.0636 0.8830 -0.2758 -4.3024 5.7958 -1.4934 -9.0636 0.8830 -0.2758 -38.6965 6.7596 -6.9846 -26.9055 -23.3334 0.7894 -53.8099 4.9024 2.7255 -9.9001 -3932.0128 -2405.4573 -450.2794 29.6453 48.1083 33.1594 0.6160 6.6385 18.9578 -1160.9678 -866.7920 -491.4884 -38.8758 18.1387 47.6615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1128.5035942 6.756E-9 1.468E-6 7.8406299,-6.7588284,-1.0818015,-2.5562085,-0.4449123,0.0401894 C01 [X(C12H13B1I1P1)] -0.5429052 -2.8790066 -0.2101316 0.000001050 0.000000248 -0.000001806 0.000000428 -0.000001622 -0.000000233 0.000003339 -0.000004126 -0.000003059 -0.000000853 -0.000001025 0.000002987 0.000000392 0.000001411 0.000001860 0.000000594 0.000000714 -0.000001176 0.000000139 0.000000174 0.000000400 -0.000002386 -0.000001484 -0.000001763 -0.000000386 -0.000001134 -0.000000740 -0.000000355 0.000001288 0.000001360 0.000000132 -0.000000320 0.000000990 -0.000000137 -0.000000394 -0.000000245 0.000000408 -0.000000729 0.000000869 0.000001089 0.000000289 0.000002564 -0.000002493 0.000001766 -0.000000185 -0.000000553 0.000001076 -0.000000741 0.000000569 -0.000001192 0.000001582 0.000000950 -0.000000512 0.000000113 -0.000002113 0.000001114 0.000000495 0.000000210 0.000000810 0.000000179 0.000000647 0.000000578 -0.000000793 0.000000174 -0.000000075 0.000000728 -0.000000123 0.000001612 0.000000260 0.000000314 0.000000814 0.000000748 0.000002905 0.000000621 -0.000004899 0.000000182 -0.000000550 0.000003085 -0.000003498 0.000000973 -0.000002050 -0.000000625 -0.000000325 -0.000000531 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:-.075,1.3078,-.5621;-.0298,1.4139,-1.9697;-1.4635,.1745,-.2259;-1.3162,-1.2127,-.3515;-2.6972,.7098,.1631;-2.397,-2.0536,-.0997;-.3516,-1.6398,-.6366;-3.7754,-.1372,.4142;-2.8133,1.7898,.2771;-3.6269,-1.5165,.2816;-2.277,-3.1344,-.1975;-4.7347,.2851,.7197;-4.4724,-2.1783,.4815;1.4386,.3868,-.1862;2.1986,-.2076,-1.1981;1.8426,.2738,1.1493;3.3527,-.9195,-.8749;1.8967,-.11,-2.2439;2.9944,-.4399,1.4668;1.2626,.7562,1.9398;3.7484,-1.0372,.4561;3.9471,-1.3781,-1.6676;3.3103,-.5227,2.5084;4.6547,-1.592,.7079;-.2421,3.0285,.3161;-.2148,2.8111,1.5114;-1.2693,3.532,-.0908;1.5507,4.2039,-.3572; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 78 C1[X(C12H13BIP)] 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 0 0 0 0 0 0 0 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:-.075,1.3078,-.5621;-.0298,1.4139,-1.9696;-1.4635,.1745,-.2259;-1.3162,-1.2127,-.3515;-2.6972,.7098,.1631;-2.397,-2.0536,-.0997;-.3516,-1.6398,-.6366;-3.7754,-.1372,.4142;-2.8133,1.7898,.2771;-3.6269,-1.5165,.2816;-2.277,-3.1344,-.1975;-4.7347,.2851,.7197;-4.4724,-2.1783,.4815;1.4386,.3868,-.1862;2.1986,-.2076,-1.1981;1.8426,.2738,1.1493;3.3527,-.9195,-.8749;1.8967,-.11,-2.2439;2.9944,-.4399,1.4668;1.2626,.7562,1.9398;3.7484,-1.0372,.4561;3.9471,-1.3781,-1.6676;3.3103,-.5228,2.5084;4.6547,-1.592,.7079;-.2421,3.0285,.3161;-.2148,2.8111,1.5114;-1.2693,3.532,-.0908;1.5507,4.2039,-.3572; 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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 12.9400000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "57_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 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 1.4123 1.8236 1.8112 1.939 1.4006 1.3999 1.3924 1.0928 1.394 1.0921 1.3952 1.0919 1.3936 1.0918 1.0921 1.3982 1.3999 1.394 1.0928 1.3916 1.0927 1.3936 1.0918 1.3953 1.0917 1.092 1.2152 1.2141 2.2471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 104.7609 102.6069 112.7985 106.3798 113.7268 115.424 121.2601 118.9813 119.7585 120.0197 120.2203 119.7567 119.9537 120.0586 119.9862 120.0785 119.759 120.1619 120.1221 119.6717 120.2055 120.0656 119.9455 119.9881 121.3485 118.6996 119.9519 119.9563 120.2964 119.7455 119.8611 120.087 120.0467 119.9793 119.8001 120.2196 120.1039 119.743 120.1507 120.1453 119.9234 119.9297 106.546 106.807 105.0519 115.015 111.7404 110.9536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 79.5043 -100.4205 -28.718 151.3572 -156.8868 23.1884 -10.1653 169.9464 99.5815 -80.3068 -133.2552 46.8566 -177.2642 59.3317 -58.5774 63.6156 -59.7885 -177.6975 -59.7513 176.8446 58.9355 -179.4387 1.2206 0.4855 -178.8552 179.4582 -0.9857 -0.4678 179.0884 -0.1798 -179.9084 179.1641 -0.5646 0.1447 179.8483 -179.4118 0.2918 -0.1453 -179.8122 179.5822 -0.0847 0.1629 179.8296 -179.5391 0.1277 -179.4576 1.0454 0.4293 -179.0677 179.3517 -1.4756 -0.5382 178.6345 -0.0473 -179.6822 179.4525 -0.1824 0.2654 179.7044 -178.9076 0.5314 -0.2266 -179.775 179.4068 -0.1416 0.1171 179.6654 -179.3196 0.2287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00108 0.00334 0.01233 0.01296 0.01766 0.01796 0.01841 0.01849 0.02110 0.02176 0.02433 0.02466 0.02503 0.02639 0.02656 0.02795 0.02849 0.02967 0.02992 0.03010 0.03024 0.03072 0.03983 0.04107 0.05486 0.08436 0.08964 0.10611 0.11081 0.11087 0.11544 0.11591 0.11643 0.11949 0.11980 0.12282 0.12285 0.12666 0.12708 0.13779 0.14984 0.15878 0.17825 0.18203 0.18545 0.19310 0.19341 0.19394 0.19425 0.20255 0.22409 0.23092 0.23194 0.24277 0.25583 0.28946 0.29005 0.36239 0.36374 0.36387 0.36471 0.36509 0.36532 0.36577 0.36622 0.36720 0.36723 0.43094 0.43159 0.43340 0.43375 0.49037 0.49189 0.49249 0.49358 0.52824 0.52924 Angle between quadratic step and forces= 84.47 degrees. 1 2 0.00023604 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66889 3.44610 3.42270 3.66420 2.64677 2.64552 2.63117 2.06508 2.63421 2.06378 2.63650 2.06333 2.63347 2.06313 2.06382 2.64216 2.64538 2.63423 2.06516 2.62983 2.06482 2.63353 2.06313 2.63675 2.06294 2.06367 2.29635 2.29434 4.24631 1.82842 1.79083 1.96870 1.85668 1.98491 2.01453 2.11639 2.07662 2.09018 2.09474 2.09824 2.09015 2.09359 2.09542 2.09415 2.09577 2.09019 2.09722 2.09653 2.08867 2.09798 2.09554 2.09344 2.09419 2.11793 2.07170 2.09356 2.09363 2.09957 2.08995 2.09197 2.09591 2.09521 2.09403 2.09091 2.09823 2.09621 2.08991 2.09702 2.09693 2.09306 2.09317 1.85958 1.86413 1.83350 2.00739 1.95024 1.93651 1.38761 -1.75267 -0.50122 2.64168 -2.73819 0.40471 -0.17742 2.96612 1.73803 -1.40162 -2.32574 0.81780 -3.09384 1.03553 -1.02237 1.11030 -1.04351 -3.10141 -1.04286 3.08652 1.02862 -3.13180 0.02130 0.00847 -3.12161 3.13214 -0.01720 -0.00816 3.12568 -0.00314 -3.13999 3.12700 -0.00985 0.00253 3.13894 -3.13133 0.00509 -0.00254 -3.13831 3.13430 -0.00148 0.00284 3.13862 -3.13355 0.00223 -3.13213 0.01825 0.00749 -3.12532 3.13028 -0.02575 -0.00939 3.11776 -0.00082 -3.13605 3.13204 -0.00318 0.00463 3.13643 -3.12253 0.00927 -0.00396 -3.13767 3.13124 -0.00247 0.00204 3.13575 -3.12972 0.00399 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00031 -0.00032 -0.00030 -0.00030 -0.00027 -0.00028 0.00022 0.00021 0.00022 0.00020 0.00020 0.00019 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00031 -0.00032 -0.00030 -0.00030 -0.00027 -0.00028 0.00022 0.00021 0.00022 0.00020 0.00020 0.00019 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.66889 3.44610 3.42269 3.66420 2.64676 2.64552 2.63117 2.06508 2.63421 2.06377 2.63650 2.06333 2.63346 2.06313 2.06382 2.64216 2.64538 2.63423 2.06516 2.62983 2.06482 2.63352 2.06313 2.63675 2.06294 2.06367 2.29637 2.29435 4.24630 1.82842 1.79082 1.96873 1.85667 1.98491 2.01451 2.11639 2.07661 2.09018 2.09474 2.09824 2.09016 2.09359 2.09542 2.09415 2.09577 2.09019 2.09722 2.09652 2.08867 2.09798 2.09554 2.09344 2.09419 2.11792 2.07170 2.09356 2.09363 2.09957 2.08995 2.09197 2.09592 2.09521 2.09403 2.09090 2.09823 2.09621 2.08991 2.09702 2.09693 2.09306 2.09317 1.85955 1.86415 1.83351 2.00739 1.95022 1.93653 1.38730 -1.75299 -0.50152 2.64138 -2.73847 0.40443 -0.17719 2.96633 1.73824 -1.40142 -2.32554 0.81799 -3.09383 1.03556 -1.02238 1.11029 -1.04351 -3.10144 -1.04285 3.08654 1.02861 -3.13178 0.02130 0.00850 -3.12161 3.13212 -0.01720 -0.00818 3.12568 -0.00316 -3.14000 3.12700 -0.00985 0.00254 3.13895 -3.13133 0.00508 -0.00252 -3.13830 3.13430 -0.00147 0.00283 3.13861 -3.13355 0.00223 -3.13214 0.01824 0.00750 -3.12530 3.13029 -0.02574 -0.00940 3.11776 -0.00083 -3.13605 3.13202 -0.00319 0.00463 3.13643 -3.12253 0.00927 -0.00395 -3.13766 3.13124 -0.00247 0.00204 3.13575 -3.12971 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001040 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.644783e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 1.4123 1.8236 1.8112 1.939 1.4006 1.3999 1.3924 1.0928 1.394 1.0921 1.3952 1.0919 1.3936 1.0918 1.0921 1.3982 1.3999 1.394 1.0928 1.3916 1.0927 1.3936 1.0918 1.3953 1.0917 1.092 1.2152 1.2141 2.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 104.7609 102.6069 112.7985 106.3798 113.7268 115.424 121.2601 118.9813 119.7585 120.0197 120.2203 119.7567 119.9537 120.0586 119.9862 120.0785 119.759 120.1619 120.1221 119.6717 120.2055 120.0656 119.9455 119.9881 121.3485 118.6996 119.9519 119.9563 120.2964 119.7455 119.8611 120.087 120.0467 119.9793 119.8001 120.2196 120.1039 119.743 120.1507 120.1453 119.9234 119.9297 106.546 106.807 105.0519 115.015 111.7404 110.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 79.5043 -100.4205 -28.718 151.3572 -156.8868 23.1884 -10.1653 169.9464 99.5815 -80.3068 -133.2552 46.8566 -177.2642 59.3317 -58.5774 63.6156 -59.7885 -177.6975 -59.7513 176.8446 58.9355 -179.4387 1.2206 0.4855 -178.8552 179.4582 -0.9857 -0.4678 179.0884 -0.1798 -179.9084 179.1641 -0.5646 0.1447 179.8483 -179.4118 0.2918 -0.1453 -179.8122 179.5822 -0.0847 0.1629 179.8296 -179.5391 0.1277 -179.4576 1.0454 0.4293 -179.0677 179.3517 -1.4756 -0.5382 178.6345 -0.0473 -179.6822 179.4525 -0.1824 0.2654 179.7044 -178.9076 0.5314 -0.2266 -179.775 179.4068 -0.1416 0.1171 179.6654 -179.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 307 A 291 A 291 520 307 65 65 1184.6934355880 28 28 28 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 -0.0208041329 0.000000 1.412315 0.000000 1.823599 2.575373 0.000000 2.817451 3.342517 1.400608 0.000000 2.785551 3.487049 1.399948 2.422397 0.000000 4.111546 4.596111 2.419020 1.392355 2.792094 0.000000 2.961531 3.347539 2.167176 1.092791 3.414981 2.154808 0.000000 4.090762 4.703040 2.419036 2.791170 1.393963 2.415920 3.883876 0.000000 2.904299 3.596837 2.164288 3.413382 1.092104 3.884156 4.319359 2.158134 0.000000 4.615682 5.157002 2.792325 2.415025 2.415558 1.395174 3.403802 1.393570 3.404856 0.000000 4.971489 5.373861 3.407570 2.154067 3.883950 1.091867 2.476697 3.406282 4.975996 2.160897 0.000000 4.939841 5.535666 3.406935 3.882917 2.154491 3.406731 4.975598 1.091763 2.480249 2.159831 4.309840 0.000000 5.707784 6.216810 3.884451 3.404045 3.404970 2.158807 4.303583 2.157820 4.305726 1.092127 2.488943 2.488707 0.000000 1.811214 2.528193 2.910134 3.189778 4.163036 4.546968 2.741295 5.274552 4.501320 5.431434 5.119092 6.240255 6.478020 0.000000 2.805405 2.861850 3.808187 3.752458 5.163643 5.072865 2.978268 6.188164 5.593312 6.151356 5.440498 7.210533 7.155873 1.398173 0.000000 2.770434 3.812320 3.582132 3.800063 4.666091 4.995142 3.415525 5.680817 4.973639 5.820114 5.513759 6.591363 6.807169 1.399876 2.422595 0.000000 4.099732 4.252550 4.981354 4.707311 6.350834 5.911556 3.781201 7.285864 6.832795 7.099916 6.087606 8.330680 8.040907 2.417537 1.393972 2.793177 0.000000 2.954078 2.471643 3.929932 3.888420 5.250683 5.177929 3.158883 6.264116 5.670014 6.234287 5.545702 7.274271 7.229834 2.165831 1.092836 3.415290 2.156176 0.000000 4.073303 4.938751 4.807847 4.741792 5.951052 5.841657 4.130278 6.857807 6.333759 6.812111 6.149626 7.798875 7.729462 2.415840 2.790873 1.391648 2.417033 3.883662 0.000000 2.890090 4.169704 3.529925 3.972025 4.340340 5.044551 3.870913 5.339233 4.521777 5.641109 5.677511 6.138287 6.605119 2.164983 3.413393 1.092656 3.885714 4.319193 2.157155 0.000000 4.599399 5.115387 5.394227 5.131636 6.684590 6.253673 4.285685 7.577597 7.147083 7.392940 6.413392 8.589630 8.299635 2.788503 2.413858 2.414837 1.393602 3.402716 1.395307 3.405413 0.000000 4.961221 4.868497 5.810643 5.427859 7.201190 6.569771 4.428313 8.093859 7.714955 7.821984 6.632131 9.156370 8.726151 3.406171 2.155870 3.884912 1.091760 2.478761 3.407655 4.977403 2.160008 0.000000 4.923342 5.912717 5.545474 5.482731 6.565796 6.459087 4.954638 7.398797 6.915643 7.353332 6.735101 8.280987 8.210926 3.404667 3.882508 2.153092 3.406823 4.975270 1.091663 2.480349 2.160729 4.310014 0.000000 5.691407 6.176530 6.436250 6.076055 7.723053 7.112830 5.183920 8.559783 8.209388 8.292930 7.158772 9.575236 9.148690 3.880547 3.403261 3.403520 2.157093 4.303033 2.158692 4.305552 1.092048 2.487864 2.488490 0.000000 1.939012 2.806544 3.151327 4.425709 3.380320 5.535693 4.765765 4.745004 2.854294 5.666948 6.510462 5.279410 6.710598 3.171077 4.326936 3.553706 5.470637 4.580265 4.881486 3.172356 5.698627 6.395557 5.480651 6.744024 0.000000 2.564852 3.755522 3.395442 4.568827 3.520638 5.569798 4.943964 4.751190 3.052686 5.646435 6.520896 5.237988 6.639315 3.390106 4.720014 3.286655 5.686730 5.205172 4.568376 2.566903 5.624117 6.706494 4.953315 6.614036 1.215178 0.000000 2.568122 3.090748 3.365831 4.752060 3.172976 5.698294 5.280855 4.471976 2.356857 5.584254 6.743003 4.817513 6.572219 4.151365 5.218886 4.673069 6.464746 5.284296 6.031640 4.270670 6.808387 7.335262 6.646011 7.873182 1.214111 2.049012 0.000000 3.327464 3.589121 5.033780 6.128518 5.524795 7.403177 6.151893 6.914294 5.027429 7.741971 8.278182 7.484850 8.815469 3.822596 4.537441 4.219103 5.455681 4.721193 5.193898 4.152816 5.741199 6.214455 5.800842 6.660526 2.247051 2.923817 2.911109 0.000000 C12H13BIP 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 0 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:.4231,-.4055,-.4537;.2325,-.497,-1.8501;2.2004,-.7294,-.2051;3.1589,.2674,-.4274;2.6058,-2.002,.2144;4.5102,-.0116,-.2408;2.8496,1.2687,-.7369;3.9601,-2.2752,.3998;1.8615,-2.7785,.4035;4.9114,-1.2828,.1712;5.2537,.769,-.4138;4.2709,-3.2685,.7295;5.9717,-1.4984,.3198;.1765,1.3605,-.136;.0849,2.2822,-1.1834;.0798,1.7979,1.1903;-.0938,3.6364,-.9054;.1444,1.945,-2.2212;-.0963,3.1513,1.4625;.1287,1.0769,2.0098;-.1818,4.0703,.416;-.1702,4.3532,-1.7253;-.1763,3.4896,2.4973;-.3254,5.1309,.6327;-.7345,-1.6001,.5426;-.5175,-1.3904,1.7197;-.4829,-2.7269,.167;-2.8229,-1.0072,-.0373; 0.4587455 0.2297060 0.1644477 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= 306 306 306 306 306 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1128.50359419283 -1128.50359419 1 9.375429789172e+02 -4.942005109146e+03 1.691285904581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572667872 LenY= 1572573182 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.69D-14 1.15D-09 XBig12= 1.07D+02 3.10D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.69D-14 1.15D-09 XBig12= 1.12D+01 4.46D-01. 84 vectors produced by pass 2 Test12= 1.69D-14 1.15D-09 XBig12= 2.09D-01 5.89D-02. 84 vectors produced by pass 3 Test12= 1.69D-14 1.15D-09 XBig12= 3.45D-03 8.29D-03. 84 vectors produced by pass 4 Test12= 1.69D-14 1.15D-09 XBig12= 3.39D-05 6.34D-04. 84 vectors produced by pass 5 Test12= 1.69D-14 1.15D-09 XBig12= 2.56D-07 6.15D-05. 78 vectors produced by pass 6 Test12= 1.69D-14 1.15D-09 XBig12= 1.57D-09 3.72D-06. 29 vectors produced by pass 7 Test12= 1.69D-14 1.15D-09 XBig12= 8.29D-12 3.84D-07. 3 vectors produced by pass 8 Test12= 1.69D-14 1.15D-09 XBig12= 4.60D-14 2.89D-08. 1 vectors produced by pass 9 Test12= 1.69D-14 1.15D-09 XBig12= 2.79D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 615 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.051 -15.428 207.549 4.417 -10.611 135.917 215.508 -11.091 231.686 6.689 -16.078 181.832 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2769S Fri Sep 6 15:23:56 2024 -77.28011 -10.33779 -10.33731 -10.33411 -10.33338 -10.33119 -10.33045 -10.32909 -10.32749 -10.32726 -10.32627 -10.32595 -10.32484 -6.90512 -6.84524 -6.73469 -4.92416 -4.91439 -4.91371 -4.88644 -4.88629 -4.88315 -1.95840 -1.95550 -1.95486 -1.94653 -1.94652 -0.98273 -0.97558 -0.89371 -0.86516 -0.86373 -0.86174 -0.78840 -0.74107 -0.72230 -0.71987 -0.71183 -0.68781 -0.63437 -0.62171 -0.58806 -0.57202 -0.56455 -0.55941 -0.54960 -0.53325 -0.52970 -0.52530 -0.52068 -0.48524 -0.48370 -0.46172 -0.45323 -0.45141 -0.44081 -0.40998 -0.40822 -0.36592 -0.36002 -0.35693 -0.35521 -0.34828 -0.29362 -0.29020 0.01301 0.02108 0.03148 0.04148 0.08944 0.10256 0.12780 0.13736 0.15495 0.16359 0.16460 0.16899 0.17147 0.18437 0.18913 0.20153 0.20500 0.21388 0.22073 0.22489 0.22641 0.26173 0.27786 0.31256 0.32078 0.33758 0.34695 0.34964 0.35368 0.35444 0.36181 0.37809 0.38792 0.40035 0.40699 0.41317 0.42993 0.43815 0.46140 0.46877 0.47414 0.47936 0.48941 0.49299 0.49701 0.51001 0.51471 0.52090 0.52341 0.53320 0.53853 0.54628 0.54789 0.55290 0.55738 0.55933 0.56729 0.56846 0.57886 0.59072 0.59373 0.60169 0.61862 0.62708 0.64568 0.65712 0.65788 0.67714 0.69809 0.70511 0.70987 0.71416 0.71553 0.72419 0.73263 0.73362 0.74241 0.75209 0.75437 0.76511 0.76823 0.77435 0.78139 0.78942 0.79336 0.79814 0.80816 0.81426 0.82147 0.83622 0.84228 0.84969 0.85464 0.86939 0.87204 0.87756 0.91139 0.92073 0.94857 0.95358 0.97015 0.98646 1.00622 1.04013 1.04584 1.05465 1.07680 1.12929 1.14298 1.16985 1.19217 1.21164 1.22619 1.25623 1.26654 1.30082 1.30275 1.30777 1.31269 1.32153 1.33532 1.34680 1.34776 1.35706 1.36641 1.37225 1.38451 1.41132 1.50401 1.55053 1.56252 1.58281 1.60635 1.61283 1.62605 1.69119 1.71251 1.73429 1.74311 1.75482 1.76658 1.77531 1.78341 1.79792 1.80116 1.81106 1.81557 1.81948 1.82316 1.82784 1.83048 1.83469 1.86728 1.86868 1.88946 1.89656 1.91387 1.91928 1.92867 1.95890 1.97616 1.99868 2.01291 2.01612 2.01669 2.04171 2.04360 2.05028 2.05103 2.06080 2.09166 2.13221 2.16449 2.17222 2.17667 2.20463 2.21101 2.21452 2.23134 2.23704 2.29933 2.30695 2.34049 2.35294 2.35882 2.36321 2.36768 2.36941 2.39619 2.40342 2.41120 2.41452 2.43677 2.45609 2.59094 2.59363 2.60445 2.65775 2.66876 2.67738 2.68163 2.68603 2.70542 2.70762 2.79229 2.79418 2.79612 2.80203 2.88438 2.89132 2.93702 2.94084 2.94499 2.94898 3.09140 3.09935 3.18036 3.18391 3.26901 3.27203 3.67180 3.67680 18.87320 18.89942 19.11126 56.66366 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H I 0.481741 0.042756 -0.192118 -0.003842 -0.007388 -0.013666 0.030231 -0.012535 0.049325 -0.005545 0.032261 0.034696 0.035128 -0.194691 -0.004553 0.028073 -0.016132 0.025848 -0.013032 0.042368 -0.006079 0.033417 0.035935 0.035432 -0.161252 -0.002782 -0.020869 -0.252730 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 10 14 15 16 17 19 21 25 28 P C C C C C C C C C C C C B I 0.524497 -0.192118 0.026389 0.041937 0.018595 0.022161 0.029583 -0.194691 0.021295 0.070442 0.017285 0.022903 0.029353 -0.184903 -0.252730 -0.00000 2.53725643e+00 1.42045224e+00 -4.15010061e-01 2.15050867e+02 -1.54275441e+01 2.07549157e+02 4.41732070e+00 -1.06107524e+01 1.35917443e+02 -9.5682 -4.3080 -2.0242 0.0009 0.0014 0.0015 8.4250 24.0823 37.0296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3178 24.0324 37.0222 48.4144 64.4171 117.0513 132.2304 177.8232 220.6918 263.0017 301.5599 387.8539 411.5561 414.5317 439.7673 467.3698 507.2664 533.2608 607.8467 632.0713 632.6051 657.7070 721.0624 722.0519 724.9865 734.9414 768.7404 778.4969 816.5955 876.4327 883.1642 906.6989 938.6780 959.8010 973.6193 993.7681 1017.8895 1019.7979 1021.2445 1025.1892 1046.0912 1048.8321 1060.3906 1061.0722 1112.8810 1113.9489 1128.1585 1142.9284 1155.0644 1182.3415 1182.6283 1206.4856 1207.7952 1329.1455 1334.1350 1368.9663 1370.4179 1483.0628 1485.6977 1529.4560 1531.6939 1666.9349 1670.0291 1685.0846 1687.2986 2458.0077 2518.9233 2598.9728 3203.2429 3204.9676 3208.9819 3211.4744 3215.7534 3219.3386 3225.7075 3226.6693 3233.1631 3233.6044 3.8284 3.7327 7.3515 5.3842 5.8160 7.5286 2.8633 4.1649 4.7631 4.8938 3.4233 5.3509 2.8143 2.8380 7.3855 3.0360 4.3460 4.3695 2.9013 5.8833 5.3098 2.2420 3.3422 1.9392 1.9018 5.8502 1.5349 1.8638 1.1216 1.2510 1.2464 1.1181 1.1498 1.3584 1.3728 1.2548 1.4244 5.8851 4.9540 1.3918 1.3529 1.3536 2.4029 2.4207 1.5002 1.4715 1.1083 3.0008 2.9858 1.1014 1.1001 1.1181 1.1165 1.5852 1.5161 3.5575 3.9152 2.3341 2.3447 2.2711 2.2972 6.0490 6.0791 6.0147 6.0520 1.0387 1.0533 1.1218 1.0886 1.0875 1.0894 1.0900 1.0931 1.0932 1.0969 1.0971 1.1012 1.1012 0.0002 0.0013 0.0059 0.0074 0.0142 0.0608 0.0295 0.0776 0.1367 0.1994 0.1834 0.4743 0.2809 0.2873 0.8415 0.3907 0.6589 0.7321 0.6316 1.3848 1.2520 0.5714 1.0238 0.5957 0.5890 1.8618 0.5344 0.6655 0.4407 0.5662 0.5728 0.5416 0.5969 0.7373 0.7667 0.7301 0.8695 3.6061 3.0441 0.8619 0.8723 0.8773 1.5919 1.6057 1.0947 1.0759 0.8311 2.3095 2.3471 0.9071 0.9065 0.9589 0.9596 1.6499 1.5899 3.9281 4.3323 3.0247 3.0492 3.1301 3.1753 9.9031 9.9894 10.0625 10.1515 3.6974 3.9376 4.4646 6.5814 6.5815 6.6098 6.6233 6.6600 6.6755 6.7247 6.7300 6.7822 6.7838 0.1101 0.0801 0.3719 0.2283 0.4315 2.4772 2.6035 2.2462 1.3729 0.4184 3.2114 8.9431 0.3327 0.2613 25.8025 4.5307 40.1466 9.8063 9.8776 0.6242 1.1846 18.2395 3.2009 46.3738 30.8903 5.3342 36.4875 4.0600 30.1287 0.3239 0.0781 139.0132 47.6317 1.3372 13.4825 55.6636 0.0278 1.4203 0.4470 0.0421 0.0153 0.0248 0.9185 4.4784 3.2617 6.3930 12.2486 37.7857 31.5729 0.1578 0.1800 5.0282 3.6826 4.4124 2.8199 1.6855 2.8393 26.2955 15.1602 7.7986 3.3839 1.6251 0.3094 0.4153 1.1370 9.1410 89.3409 74.3354 0.7150 0.1585 0.1501 0.3819 1.7693 2.7390 7.0905 4.6765 14.4376 6.9790 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.04 0.13 0.01 -0.04 -0.15 -0.01 0.03 0.12 -0.01 0.08 0.24 0.00 -0.05 -0.16 0.01 -0.07 -0.25 -0.00 -0.01 -0.02 -0.01 0.06 0.23 0.01 -0.08 -0.27 -0.00 -0.02 -0.02 -0.01 0.01 -0.02 0.19 0.02 -0.03 -0.20 -0.00 -0.03 0.20 0.03 -0.04 0.34 0.03 -0.02 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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) 0 1-A -1128.5035942 2.833E-9 1.465E-6 0.2176081 0.232075 -1128.2715192 -1128.270575 -1128.3329112 7.8406382,-6.7588232,-1.081815,-2.5562045,-0.4449104,0.0401866 C01 [X(C12H13B1I1P1)] -0.5429048 -2.8790081 -0.2101302 1.5232867 0.061363 0.0447499 0.2447301 1.3800694 -0.1049487 0.1846326 0.0065035 0.5798022 -0.2394735 -0.0491956 0.0381875 -0.0590662 -0.1874899 -0.0484156 -0.0035957 0.000305 -0.0907765 -0.3126385 0.0625721 -0.0182833 -0.1218756 -0.4376746 0.0400149 -0.1783903 -0.1185264 -0.1692601 -0.0884353 -0.2123778 -0.0199997 0.0776245 -0.0654713 -0.0272176 0.0367164 0.0649191 -0.0552888 -0.0878921 0.1022313 0.010343 -0.1910102 0.0049526 0.0217174 -0.0186931 -0.0200412 -0.0538487 -0.1693161 -0.0009324 0.0108871 -0.0592547 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AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:-.075,1.3078,-.5621;-.0298,1.4139,-1.9697;-1.4635,.1745,-.2259;-1.3162,-1.2127,-.3515;-2.6972,.7098,.1631;-2.397,-2.0536,-.0997;-.3516,-1.6398,-.6366;-3.7754,-.1372,.4142;-2.8133,1.7898,.2771;-3.6269,-1.5165,.2816;-2.277,-3.1344,-.1975;-4.7347,.2851,.7197;-4.4724,-2.1783,.4815;1.4386,.3868,-.1862;2.1986,-.2076,-1.1981;1.8426,.2738,1.1493;3.3527,-.9195,-.8749;1.8967,-.11,-2.2439;2.9944,-.4399,1.4668;1.2626,.7562,1.9398;3.7484,-1.0372,.4561;3.9471,-1.3781,-1.6676;3.3103,-.5227,2.5084;4.6547,-1.592,.7079;-.2421,3.0285,.3161;-.2148,2.8111,1.5114;-1.2693,3.532,-.0908;1.5507,4.2039,-.3572; Gaussian 16 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C12H13BIP)] 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 0 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:-.075,1.3078,-.5621;-.0298,1.4139,-1.9696;-1.4635,.1745,-.2259;-1.3162,-1.2127,-.3515;-2.6972,.7098,.1631;-2.397,-2.0536,-.0997;-.3516,-1.6398,-.6366;-3.7754,-.1372,.4142;-2.8133,1.7898,.2771;-3.6269,-1.5165,.2816;-2.277,-3.1344,-.1975;-4.7347,.2851,.7197;-4.4724,-2.1783,.4815;1.4386,.3868,-.1862;2.1986,-.2076,-1.1981;1.8426,.2738,1.1493;3.3527,-.9195,-.8749;1.8967,-.11,-2.2439;2.9944,-.4399,1.4668;1.2626,.7562,1.9398;3.7484,-1.0372,.4561;3.9471,-1.3781,-1.6676;3.3103,-.5228,2.5084;4.6547,-1.592,.7079;-.2421,3.0285,.3161;-.2148,2.8111,1.5114;-1.2693,3.532,-.0908;1.5507,4.2039,-.3572; chk=57_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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 12.9400000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "57_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 770 A 677 A 677 1062 770 65 65 1184.6934355880 28 28 28 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 -0.0208041329 0.000000 1.412315 0.000000 1.823599 2.575373 0.000000 2.817451 3.342517 1.400608 0.000000 2.785551 3.487049 1.399948 2.422397 0.000000 4.111546 4.596111 2.419020 1.392355 2.792094 0.000000 2.961531 3.347539 2.167176 1.092791 3.414981 2.154808 0.000000 4.090762 4.703040 2.419036 2.791170 1.393963 2.415920 3.883876 0.000000 2.904299 3.596837 2.164288 3.413382 1.092104 3.884156 4.319359 2.158134 0.000000 4.615682 5.157002 2.792325 2.415025 2.415558 1.395174 3.403802 1.393570 3.404856 0.000000 4.971489 5.373861 3.407570 2.154067 3.883950 1.091867 2.476697 3.406282 4.975996 2.160897 0.000000 4.939841 5.535666 3.406935 3.882917 2.154491 3.406731 4.975598 1.091763 2.480249 2.159831 4.309840 0.000000 5.707784 6.216810 3.884451 3.404045 3.404970 2.158807 4.303583 2.157820 4.305726 1.092127 2.488943 2.488707 0.000000 1.811214 2.528193 2.910134 3.189778 4.163036 4.546968 2.741295 5.274552 4.501320 5.431434 5.119092 6.240255 6.478020 0.000000 2.805405 2.861850 3.808187 3.752458 5.163643 5.072865 2.978268 6.188164 5.593312 6.151356 5.440498 7.210533 7.155873 1.398173 0.000000 2.770434 3.812320 3.582132 3.800063 4.666091 4.995142 3.415525 5.680817 4.973639 5.820114 5.513759 6.591363 6.807169 1.399876 2.422595 0.000000 4.099732 4.252550 4.981354 4.707311 6.350834 5.911556 3.781201 7.285864 6.832795 7.099916 6.087606 8.330680 8.040907 2.417537 1.393972 2.793177 0.000000 2.954078 2.471643 3.929932 3.888420 5.250683 5.177929 3.158883 6.264116 5.670014 6.234287 5.545702 7.274271 7.229834 2.165831 1.092836 3.415290 2.156176 0.000000 4.073303 4.938751 4.807847 4.741792 5.951052 5.841657 4.130278 6.857807 6.333759 6.812111 6.149626 7.798875 7.729462 2.415840 2.790873 1.391648 2.417033 3.883662 0.000000 2.890090 4.169704 3.529925 3.972025 4.340340 5.044551 3.870913 5.339233 4.521777 5.641109 5.677511 6.138287 6.605119 2.164983 3.413393 1.092656 3.885714 4.319193 2.157155 0.000000 4.599399 5.115387 5.394227 5.131636 6.684590 6.253673 4.285685 7.577597 7.147083 7.392940 6.413392 8.589630 8.299635 2.788503 2.413858 2.414837 1.393602 3.402716 1.395307 3.405413 0.000000 4.961221 4.868497 5.810643 5.427859 7.201190 6.569771 4.428313 8.093859 7.714955 7.821984 6.632131 9.156370 8.726151 3.406171 2.155870 3.884912 1.091760 2.478761 3.407655 4.977403 2.160008 0.000000 4.923342 5.912717 5.545474 5.482731 6.565796 6.459087 4.954638 7.398797 6.915643 7.353332 6.735101 8.280987 8.210926 3.404667 3.882508 2.153092 3.406823 4.975270 1.091663 2.480349 2.160729 4.310014 0.000000 5.691407 6.176530 6.436250 6.076055 7.723053 7.112830 5.183920 8.559783 8.209388 8.292930 7.158772 9.575236 9.148690 3.880547 3.403261 3.403520 2.157093 4.303033 2.158692 4.305552 1.092048 2.487864 2.488490 0.000000 1.939012 2.806544 3.151327 4.425709 3.380320 5.535693 4.765765 4.745004 2.854294 5.666948 6.510462 5.279410 6.710598 3.171077 4.326936 3.553706 5.470637 4.580265 4.881486 3.172356 5.698627 6.395557 5.480651 6.744024 0.000000 2.564852 3.755522 3.395442 4.568827 3.520638 5.569798 4.943964 4.751190 3.052686 5.646435 6.520896 5.237988 6.639315 3.390106 4.720014 3.286655 5.686730 5.205172 4.568376 2.566903 5.624117 6.706494 4.953315 6.614036 1.215178 0.000000 2.568122 3.090748 3.365831 4.752060 3.172976 5.698294 5.280855 4.471976 2.356857 5.584254 6.743003 4.817513 6.572219 4.151365 5.218886 4.673069 6.464746 5.284296 6.031640 4.270670 6.808387 7.335262 6.646011 7.873182 1.214111 2.049012 0.000000 3.327464 3.589121 5.033780 6.128518 5.524795 7.403177 6.151893 6.914294 5.027429 7.741971 8.278182 7.484850 8.815469 3.822596 4.537441 4.219103 5.455681 4.721193 5.193898 4.152816 5.741199 6.214455 5.800842 6.660526 2.247051 2.923817 2.911109 0.000000 C12H13BIP 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 0 312.817631 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,28,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.4/rA:28nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;/rC:.4231,-.4055,-.4537;.2325,-.497,-1.8501;2.2004,-.7294,-.2051;3.1589,.2674,-.4274;2.6058,-2.002,.2144;4.5102,-.0116,-.2408;2.8496,1.2687,-.7369;3.9601,-2.2752,.3998;1.8615,-2.7785,.4035;4.9114,-1.2828,.1712;5.2537,.769,-.4138;4.2709,-3.2685,.7295;5.9717,-1.4984,.3198;.1765,1.3605,-.136;.0849,2.2822,-1.1834;.0798,1.7979,1.1903;-.0938,3.6364,-.9054;.1444,1.945,-2.2212;-.0963,3.1513,1.4625;.1287,1.0769,2.0098;-.1818,4.0703,.416;-.1702,4.3532,-1.7253;-.1763,3.4896,2.4973;-.3254,5.1309,.6327;-.7345,-1.6001,.5426;-.5175,-1.3904,1.7197;-.4829,-2.7269,.167;-2.8229,-1.0072,-.0373; 0.4587455 0.2297060 0.1644477 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= 756 755 756 756 756 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1128.87380503046 -1129.00949248469 -0.135687454231 -1129.14995294134 -0.140460456645 -1129.15012707718 -0.000174135837 -1129.15017199029 -0.000044913113 -1129.15018132477 -0.000009334482 -1129.15018209137 -0.000000766594 -1129.15018214492 -0.000000053553 -1129.15018215195 -0.000000007029 -1129.15018215263 -0.000000000686 -1129.15018215274 -0.000000000108 -1129.15018215277 -0.000000000028 -1129.15018215 12 9.412946135972e+02 -4.947250611420e+03 1.692133184215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571661734 LenY= 1571068064 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. PT3699.400S Fri Sep 6 15:29:15 2024 -77.27474 -10.32757 -10.32656 -10.32062 -10.32019 -10.31820 -10.31732 -10.31662 -10.31490 -10.31454 -10.31341 -10.31335 -10.31222 -6.90841 -6.83490 -6.72060 -4.92541 -4.91812 -4.91767 -4.86744 -4.86721 -4.86427 -1.96018 -1.95792 -1.95751 -1.95122 -1.95122 -0.98791 -0.98125 -0.89728 -0.87163 -0.87026 -0.86804 -0.78995 -0.74471 -0.72605 -0.72364 -0.71578 -0.69047 -0.63383 -0.62197 -0.58973 -0.57072 -0.56637 -0.56021 -0.55052 -0.53199 -0.52888 -0.52341 -0.51865 -0.48465 -0.48299 -0.46052 -0.45172 -0.44985 -0.43840 -0.41136 -0.40914 -0.36595 -0.36056 -0.35653 -0.35488 -0.34749 -0.29808 -0.29544 0.00869 0.01676 0.02575 0.03761 0.07741 0.09137 0.11157 0.12001 0.12446 0.13083 0.13992 0.14420 0.14963 0.15234 0.16095 0.16541 0.17300 0.17758 0.18017 0.18251 0.19299 0.19790 0.20280 0.21024 0.21850 0.22425 0.23451 0.24288 0.24885 0.25572 0.26156 0.26587 0.26885 0.27429 0.27783 0.27964 0.28558 0.28829 0.29315 0.30035 0.30390 0.31011 0.31130 0.31956 0.32971 0.33037 0.33765 0.33899 0.34667 0.35864 0.36212 0.37426 0.37943 0.38234 0.38697 0.39869 0.40480 0.40958 0.41106 0.41968 0.42712 0.43332 0.43476 0.43820 0.44744 0.45006 0.45349 0.45819 0.46654 0.47541 0.47877 0.48449 0.48654 0.48961 0.49489 0.50436 0.50812 0.51501 0.51979 0.52883 0.53364 0.54123 0.54435 0.54926 0.55172 0.55843 0.55947 0.56411 0.56895 0.57480 0.58230 0.59002 0.60079 0.60212 0.61780 0.62439 0.63563 0.64480 0.65666 0.66490 0.67180 0.68351 0.69203 0.70491 0.71002 0.71177 0.72335 0.73247 0.73453 0.74023 0.74376 0.75035 0.75509 0.76180 0.76711 0.77437 0.78018 0.79352 0.79553 0.80387 0.80773 0.81663 0.81936 0.83194 0.83257 0.84098 0.85274 0.85782 0.86192 0.87331 0.88665 0.89452 0.90062 0.90780 0.91781 0.92163 0.93544 0.94269 0.94358 0.95432 0.96606 0.97455 0.98439 1.00148 1.00924 1.01291 1.02193 1.02337 1.02908 1.03411 1.03639 1.04466 1.04707 1.05730 1.06136 1.07437 1.07823 1.08198 1.08805 1.09218 1.10065 1.11134 1.12176 1.12987 1.13791 1.14786 1.15776 1.16057 1.16477 1.17681 1.18151 1.19708 1.20218 1.21526 1.22630 1.24083 1.24630 1.25780 1.26565 1.26872 1.27415 1.28114 1.29122 1.30074 1.30412 1.30853 1.31965 1.32583 1.32913 1.33639 1.34597 1.35392 1.36408 1.36880 1.37215 1.37940 1.38838 1.39341 1.39678 1.40161 1.40258 1.41546 1.42053 1.42496 1.43211 1.44129 1.45565 1.45902 1.46224 1.46948 1.48118 1.49434 1.50950 1.51071 1.51820 1.52150 1.52899 1.53321 1.53561 1.54192 1.54342 1.54944 1.56009 1.56835 1.57311 1.59207 1.60341 1.60921 1.61795 1.62896 1.63200 1.63665 1.64453 1.65578 1.66248 1.68199 1.68755 1.69464 1.70177 1.70735 1.72306 1.74016 1.74932 1.75455 1.77650 1.78342 1.78555 1.79109 1.79803 1.80981 1.81822 1.82024 1.83469 1.85583 1.86291 1.86752 1.89443 1.90434 1.91016 1.92158 1.93391 1.94242 1.95972 1.99724 2.00152 2.00376 2.01854 2.03345 2.04673 2.05459 2.05901 2.06359 2.07420 2.08121 2.08786 2.10184 2.10687 2.12426 2.13512 2.16238 2.17391 2.18416 2.19666 2.22260 2.22862 2.25201 2.25833 2.27172 2.28475 2.29280 2.32814 2.33478 2.34827 2.35736 2.36223 2.37050 2.38731 2.41750 2.41880 2.42974 2.44160 2.44686 2.46786 2.47903 2.49710 2.50945 2.51851 2.52481 2.55149 2.58280 2.59795 2.61502 2.63080 2.66310 2.71022 2.71432 2.72514 2.73812 2.75273 2.76012 2.76640 2.77804 2.78181 2.79119 2.80695 2.81269 2.82061 2.82762 2.84828 2.85315 2.85985 2.86364 2.87005 2.87318 2.88718 2.89339 2.90563 2.92387 2.92906 2.95659 2.97118 2.97844 2.98933 2.99837 3.01086 3.01390 3.02879 3.05363 3.05768 3.06730 3.07032 3.08106 3.09360 3.09715 3.10661 3.11271 3.11657 3.12280 3.12519 3.12731 3.14028 3.14371 3.16215 3.16922 3.17361 3.17817 3.19138 3.19441 3.19928 3.20883 3.21755 3.22341 3.22759 3.23045 3.23372 3.23949 3.24349 3.24947 3.25133 3.25999 3.26573 3.27588 3.28565 3.29233 3.29653 3.30106 3.31210 3.31764 3.34551 3.35300 3.36406 3.36871 3.38094 3.38926 3.39076 3.39732 3.40443 3.41125 3.41845 3.43176 3.44704 3.45131 3.45853 3.46508 3.47220 3.47637 3.48850 3.49717 3.50814 3.51728 3.52340 3.53539 3.53991 3.55162 3.56146 3.57162 3.57686 3.58536 3.58930 3.59471 3.60079 3.60104 3.61421 3.62859 3.65750 3.66459 3.67625 3.68052 3.70078 3.71070 3.72214 3.72714 3.73453 3.74176 3.76236 3.77449 3.80686 3.82033 3.82641 3.83087 3.83370 3.83553 3.83872 3.84189 3.85845 3.86735 3.87273 3.87720 3.88625 3.89221 3.89829 3.90467 3.91033 3.91096 3.91760 3.93301 3.94542 3.95897 3.96645 3.97129 3.98152 3.98557 3.99386 4.00461 4.00682 4.03182 4.04313 4.06611 4.08216 4.08290 4.10662 4.11781 4.13316 4.14411 4.15468 4.16737 4.18332 4.19158 4.21193 4.21277 4.22270 4.23929 4.24903 4.26610 4.27127 4.28287 4.28725 4.29015 4.30504 4.30766 4.31887 4.32104 4.32327 4.32513 4.33145 4.33649 4.34788 4.35548 4.35938 4.37740 4.38674 4.39084 4.40281 4.40576 4.42250 4.42692 4.43607 4.44534 4.46004 4.46474 4.48539 4.49777 4.55594 4.56670 4.60093 4.61163 4.61319 4.62057 4.67969 4.68473 4.69100 4.69452 4.69708 4.70994 4.72285 4.74038 4.74544 4.76340 4.78055 4.78406 4.79154 4.79429 4.79972 4.81237 4.82084 4.83434 4.84067 4.84726 4.84806 4.89384 4.90495 4.91824 4.92251 4.93429 4.93867 5.02080 5.02567 5.02705 5.02792 5.03176 5.04187 5.14531 5.15461 5.23661 5.24005 5.25011 5.25146 5.31849 5.31972 5.37522 5.38284 5.38464 5.38516 5.43123 5.44792 5.47699 5.48113 5.48694 5.49388 5.60911 5.64205 5.70208 5.71643 5.72164 5.73026 5.78636 5.79089 5.95106 5.95929 6.00236 6.08511 6.08884 6.17846 6.21635 6.22349 6.26426 6.57976 6.61337 6.67909 6.75386 8.04359 8.07604 8.14023 15.18319 16.56433 22.60708 22.72154 23.09040 23.13199 23.23222 23.23729 23.24831 23.26782 23.30294 23.32209 24.02138 24.05425 34.84309 34.86836 35.04679 43.03946 119.79757 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H I 0.297623 0.074241 -0.032738 -0.120123 -0.097293 -0.143863 0.133506 -0.143456 0.131675 -0.082248 0.125109 0.127434 0.127662 -0.012508 -0.098580 -0.108330 -0.125271 0.114384 -0.126318 0.116053 -0.091687 0.125389 0.126576 0.127491 -0.295399 0.025247 0.013839 -0.188416 -0.00000 6.3848 3.5129 -0.9086 7.3439 -117.6038 -107.0822 -114.8827 -8.9855 0.6739 -0.4779 -4.4143 6.1074 -1.6931 -8.9855 0.6739 -0.4779 -34.2405 7.3933 -6.6876 -27.0122 -24.2732 1.6898 -53.7821 5.3940 3.2203 -10.0429 -3952.8985 -2411.5882 -458.8722 27.2139 48.3042 28.4602 -1.3033 5.0854 19.3850 -1168.7225 -878.3259 -494.3300 -41.5825 18.2863 46.9713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-09-06T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1129.1501822 RMSD=6.403e-09 Dipole=-0.5557866,-2.8310666,-0.1557835 Quadrupole=7.8850492,-6.6257993,-1.2592498,-2.721017,-0.4495903,0.2368411 PG=C01 [X(C12H13B1I1P1)] 0 -0.0749799206 1.3078392397 -0.5620518888 0 -0.0297578571 1.4139358387 -1.9696501696 0 -1.4635062959 0.1744767136 -0.2259028901 0 -1.3162112016 -1.2126873422 -0.3515315494 0 -2.6971558944 0.709842389 0.1631297872 0 -2.3970082003 -2.0535975085 -0.0997372657 0 -0.3515773122 -1.6398054658 -0.6365658097 0 -3.7754041494 -0.1372016795 0.4141897331 0 -2.8133393199 1.7897560988 0.277052326 0 -3.6268905789 -1.5164742597 0.2815725986 0 -2.2770206158 -3.134438625 -0.1975099618 0 -4.734706332 0.2850898113 0.7197299105 0 -4.472351719 -2.178259486 0.4815172504 0 1.4386004996 0.3868016373 -0.1862046117 0 2.1986107062 -0.207578877 -1.1981262262 0 1.8426326812 0.2737905781 1.1493250744 0 3.3527106166 -0.9194538055 -0.8749459064 0 1.8967195633 -0.1100372039 -2.2438974646 0 2.9943762476 -0.4399249686 1.4667836079 0 1.2626388895 0.7561915043 1.9397635871 0 3.7484355389 -1.0372313695 0.4560901126 0 3.94708671 -1.3781459909 -1.6675740281 0 3.310333338 -0.5227498627 2.508436243 0 4.6547282888 -1.5920141133 0.7079200856 0 -0.2421474086 3.0284806706 0.3161371177 0 -0.2148407324 2.811074822 1.5113969088 0 -1.2692724651 3.5319804062 -0.0907639416 0 1.5506666336 4.2039267683 -0.3572000693