Gaussian 16 6-Apr-2021 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 20 20 201 201 1460 (5D, 7F) def2QZVPP 11 11 C4V[C4(BrBBBr),2SGV(B2Br2),2SGD(B2Br2)] C4V[C4(BrBBBr),2SGV(B2Br2),2SGD(B2Br2)] RB3LYP def2QZVPP FTS #P B3LYP/def2QZVPP Opt=(TS,CalcFC,VeryTight,Z-Matrix) EmpiricalDispersion=GD3BJ Freq Integral=SuperFineGrid SCF=(Conver=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907.15 AuxInfo=1/0/N:1,2,3,4,5,6,8,7,10,9,11,12,13,14,15,17,16,19,18;20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19);/CRV:1.4,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6;/rA:20B4B5B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBr0/rB:;s1;s1s3;s1s3;s1s4s5;s2s3s5;s2s3s4s7;s2s5s6s7;s2s4s6s8s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;;/rC:;;;;;;;;;;;;;;;;;;;; /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/g16 /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/l1.exe "/scratch_zfsvol/tmp/g16/hu716xare/1-B10Br9+Br_TS_QZ/Gau-23555.inp" -scrdir="/scratch_zfsvol/tmp/g16/hu716xare/1-B10Br9+Br_TS_QZ/" NPROC=64 MEM=128GB CHK=/nfs/user/hu716xare/g16/chk/1-B10Br9+Br_TS_QZ.chk #P B3LYP/def2QZVPP Opt=(TS,CalcFC,VeryTight,Z-Matrix) EmpiricalDispers 1/5=1,7=1,10=4,18=40,26=5,38=1/1,3 2/12=2,17=6,18=5,29=3,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=1,10=4,18=40,26=5/3(2) 2/29=3/2 99//99 2/29=3/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5/2 7//1,2,3,16 1/5=1,7=1,18=40,26=5/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS; [B10Br10](2-); 1-[B10Br9](1-) + [Br](1-) -2 1 1 3.49574 3.49574 1 r1 2 c1 r1 c1 2 r1 1 c1 3 c2 0 r1 c1 c2 1 1.63009 2 55.24489 3 c2 0 1.63009 55.24489 c2 1 1.63009 2 55.24489 3 c1 0 1.63009 55.24489 c1 1 1.63009 2 55.24489 3 -c1 0 1.63009 55.24489 -c1 1 1.63009 2 55.24489 3 c3 0 1.63009 55.24489 c3 2 1.68105 1 51.35363 4 c4 0 1.68105 51.35363 c4 2 1.68105 1 51.35363 4 -c4 0 1.68105 51.35363 -c4 2 1.68105 1 51.35363 4 -c5 0 1.68105 51.35363 -c5 2 1.68105 1 51.35363 4 c5 0 1.68105 51.35363 c5 2 1.94544 4 c1 1 c3 0 1.94544 c1 c3 5 1.95188 1 122.25346 2 c3 0 1.95188 122.25346 c3 6 1.95188 1 122.25346 2 c3 0 1.95188 122.25346 c3 7 1.95188 1 122.25346 2 c3 0 1.95188 122.25346 c3 8 1.95188 1 122.25346 2 c3 0 1.95188 122.25346 c3 9 1.95809 2 119.7549 1 c3 0 1.95809 119.7549 c3 10 1.95809 2 119.7549 1 c3 0 1.95809 119.7549 c3 11 1.95809 2 119.7549 1 c3 0 1.95809 119.7549 c3 12 1.95809 2 119.7549 1 c3 0 1.95809 119.7549 c3 1 5.50211 3 c1 2 c3 0 5.50211 c1 c3 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 11 11 11 11 11 11 11 11 11 79 79 79 79 79 79 79 79 79 79 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 -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/user/rt213gahi/Software/g16/linux64load_C01_polaris/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 587 343 450 450 A1 A2 B1 B2 458 282 360 360 A1 A2 B1 B2 2910 1830 8354.1173494456 8 4.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 97020 NPrTT= 389400 LenC2= 75549 LenP2D= 188465. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1460 RedAO= T EigKep= 3.18D-06 NBF= 458 282 360 360 NBsUse= 1460 1.00D-06 EigRej= -1.00D+00 NBFU= 458 282 360 360 Berny optimization. saddle point Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00143 0.09227 0.16811 0.50618 0.62737 0.65499 0.72913 0.95291 1.17072 5.81647 12.42070 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 3.193517499e-15 0.00000000e+00 Linear search Grimme-D3(BJ) -0.1242367240 0.000000 3.495744 0.000000 5.000000 6.100838 0.000000 6.100838 5.000000 3.495744 0.000000 1.630093 2.894904 3.776827 4.470760 0.000000 1.630093 2.894904 5.259012 5.777584 1.894025 0.000000 1.630093 2.894904 5.259012 5.777584 1.894025 2.678556 0.000000 1.630093 2.894904 6.407026 6.839097 2.678556 1.894025 1.894025 0.000000 2.776013 1.681045 4.839679 4.306060 1.825085 2.881727 1.825085 2.881727 0.000000 2.776013 1.681045 4.839679 4.306060 1.825085 1.825085 2.881727 2.881727 1.856752 0.000000 2.776013 1.681045 6.479970 6.091771 2.881727 2.881727 1.825085 1.825085 1.856752 2.625844 0.000000 2.776013 1.681045 6.479970 6.091771 2.881727 1.825085 2.881727 1.825085 2.625844 1.856752 1.856752 0.000000 5.441186 1.945442 7.389622 5.365142 4.706493 4.706493 4.706493 4.706493 3.270387 3.270387 3.270387 3.270387 0.000000 3.140542 4.573458 1.871350 3.815163 1.951878 3.494290 3.494290 4.539856 3.306048 3.306048 4.751409 4.751409 6.136245 0.000000 3.140542 4.573458 5.904490 6.776173 3.494290 1.951878 4.539856 3.494290 4.751409 3.306048 4.751409 3.306048 6.136245 4.435122 0.000000 3.140542 4.573458 5.904490 6.776173 3.494290 4.539856 1.951878 3.494290 3.306048 4.751409 3.306048 4.751409 6.136245 4.435122 6.272210 0.000000 3.140542 4.573458 8.137816 8.790766 4.539856 3.494290 3.494290 1.951878 4.751409 4.751409 3.306048 3.306048 6.136245 6.272210 4.435122 4.435122 0.000000 4.454992 3.150758 4.763356 3.573497 3.268603 4.749077 3.268603 4.749077 1.958095 3.473081 3.473081 4.504492 3.871991 3.841286 6.523086 3.841286 6.523086 0.000000 4.454992 3.150758 4.763356 3.573497 3.268603 3.268603 4.749077 4.749077 3.473081 1.958095 4.504492 3.473081 3.871991 3.841286 3.841286 6.523086 6.523086 4.431479 0.000000 4.454992 3.150758 8.185618 7.555440 4.749077 4.749077 3.268603 3.268603 3.473081 4.504492 1.958095 3.473081 3.871991 6.523086 6.523086 3.841286 3.841286 4.431479 6.267057 0.000000 4.454992 3.150758 8.185618 7.555440 4.749077 3.268603 4.749077 3.268603 4.504492 3.473081 3.473081 1.958095 3.871991 6.523086 3.841286 6.523086 3.841286 6.267057 4.431479 4.431479 0.000000 5.502106 8.997850 7.434593 10.293751 6.569340 6.569340 6.569340 6.569340 8.055728 8.055728 8.055728 8.055728 10.943292 6.478620 6.478620 6.478620 6.478620 9.217760 9.217760 9.217760 9.217760 0.000000 B10Br10(2-) C4V 8 C2V 4 C2V 4 0.0794722 0.0514615 0.0514615 -482.67022 -482.67022 -482.67022 -482.67022 -482.66581 -482.66581 -482.66581 -482.66581 -482.66225 -482.54523 -62.30559 -62.30559 -62.30559 -62.30559 -62.30123 -62.30123 -62.30123 -62.30123 -62.29763 -62.17988 -56.12181 -56.12181 -56.12181 -56.12181 -56.11949 -56.11949 -56.11949 -56.11949 -56.11930 -56.11930 -56.11930 -56.11930 -56.11737 -56.11737 -56.11737 -56.11737 -56.11516 -56.11516 -56.11516 -56.11516 -56.11496 -56.11496 -56.11496 -56.11496 -56.11378 -56.11147 -56.11147 -55.99529 -55.99428 -55.99428 -8.50646 -8.50646 -8.50646 -8.50646 -8.50213 -8.50213 -8.50213 -8.50213 -8.49850 -8.37894 -6.63118 -6.63103 -6.63103 -6.63089 -6.62247 -6.62232 -6.62232 -6.62216 -6.61657 -6.58181 -6.33336 -6.33336 -6.33336 -6.33336 -6.32880 -6.32880 -6.32880 -6.32880 -6.32598 -6.32598 -6.32598 -6.32598 -6.32542 -6.32542 -6.32542 -6.32542 -6.32517 -6.32179 -6.32179 -6.32179 -6.32179 -6.32121 -6.32121 -6.32121 -6.32121 -6.31787 -6.31787 -6.20277 -6.19970 -6.19970 -2.44827 -2.44826 -2.44826 -2.44826 -2.44606 -2.44606 -2.44606 -2.44605 -2.44562 -2.44562 -2.44562 -2.44562 -2.44375 -2.44374 -2.44374 -2.44374 -2.44165 -2.44165 -2.44165 -2.44165 -2.44120 -2.44120 -2.44120 -2.44120 -2.44012 -2.43960 -2.43960 -2.43959 -2.43959 -2.43959 -2.43959 -2.43959 -2.43959 -2.43779 -2.43779 -2.43547 -2.43547 -2.43547 -2.43547 -2.43546 -2.43546 -2.43546 -2.43546 -2.43183 -2.43183 -2.31782 -2.31701 -2.31701 -2.31456 -2.31456 -0.65572 -0.60866 -0.60866 -0.60427 -0.59896 -0.59463 -0.59460 -0.59460 -0.58788 -0.58524 -0.48094 -0.44772 -0.41776 -0.41776 -0.30672 -0.29454 -0.29454 -0.26688 -0.26482 -0.26349 -0.21590 -0.20190 -0.20190 -0.19580 -0.19183 -0.19149 -0.19149 -0.18872 -0.18680 -0.18680 -0.13023 -0.12752 -0.12752 -0.11906 -0.11906 -0.11862 -0.11693 -0.11495 -0.11458 -0.11113 -0.11113 -0.10862 -0.10004 -0.10004 -0.09550 -0.09522 -0.07110 -0.07110 -0.00878 -0.00859 -0.00859 0.01848 0.12747 0.13635 0.13635 0.19305 0.19305 0.19493 0.19874 0.19957 0.20268 0.21727 0.22498 0.22498 0.22578 0.23560 0.23560 0.24159 0.24962 0.25536 0.26248 0.26248 0.26536 0.26725 0.27119 0.27292 0.27770 0.27770 0.28825 0.29230 0.29230 0.30010 0.30191 0.31002 0.31137 0.31154 0.31154 0.31162 0.32498 0.32498 0.32740 0.33347 0.33968 0.34009 0.34009 0.34608 0.34854 0.34957 0.34957 0.36489 0.36489 0.36599 0.36890 0.36890 0.37089 0.37291 0.37291 0.37419 0.37756 0.38122 0.38122 0.38780 0.38780 0.39269 0.40686 0.40948 0.40948 0.42904 0.43329 0.43419 0.43586 0.43837 0.45604 0.45987 0.45987 0.47049 0.47049 0.47411 0.47411 0.48155 0.48206 0.48300 0.48300 0.48921 0.49515 0.49564 0.49564 0.50503 0.50654 0.50983 0.51159 0.51776 0.51776 0.51847 0.52296 0.52296 0.52334 0.53509 0.54526 0.54559 0.55051 0.55051 0.55884 0.56412 0.56701 0.56701 0.57633 0.57717 0.57799 0.59405 0.59405 0.59998 0.60014 0.60206 0.60206 0.60226 0.60363 0.60779 0.60779 0.62042 0.62213 0.62400 0.62526 0.62526 0.63048 0.63048 0.63528 0.63873 0.63873 0.64143 0.65042 0.65910 0.66761 0.66761 0.67154 0.67786 0.68338 0.68906 0.68906 0.69739 0.69938 0.72114 0.74082 0.74082 0.74606 0.74814 0.74814 0.75326 0.75326 0.75894 0.76041 0.76282 0.76282 0.76469 0.76818 0.78716 0.78822 0.79038 0.79038 0.79732 0.80023 0.80058 0.80058 0.81269 0.81269 0.81454 0.81735 0.83055 0.83324 0.83425 0.83942 0.83942 0.85090 0.85090 0.85136 0.85440 0.86795 0.86978 0.86978 0.87737 0.88606 0.89381 0.89429 0.89467 0.89467 0.90666 0.90751 0.90751 0.92894 0.94507 0.94507 0.94813 0.95047 0.95287 0.96109 0.96749 0.97631 0.97631 0.98673 0.99005 0.99005 1.00209 1.00752 1.02434 1.02434 1.02773 1.03105 1.04955 1.04955 1.05710 1.05710 1.07017 1.09187 1.09625 1.10964 1.10964 1.11221 1.13249 1.13249 1.13266 1.14511 1.14586 1.14586 1.15139 1.15691 1.17779 1.17925 1.18128 1.18128 1.18147 1.18582 1.19142 1.19288 1.19288 1.20672 1.20807 1.20807 1.21743 1.21743 1.21787 1.22890 1.22890 1.23938 1.24933 1.25119 1.25119 1.25238 1.25906 1.25968 1.25993 1.25993 1.26710 1.26814 1.26814 1.26858 1.26944 1.26944 1.26952 1.26965 1.28207 1.28512 1.28512 1.28853 1.28853 1.29280 1.29405 1.29621 1.31051 1.31051 1.32477 1.32590 1.32590 1.33821 1.33836 1.33836 1.33980 1.34659 1.35524 1.35737 1.35737 1.36815 1.39005 1.40172 1.40239 1.40239 1.41259 1.41750 1.42272 1.42272 1.42777 1.42920 1.43320 1.43431 1.43431 1.45463 1.45976 1.46397 1.46397 1.47775 1.48037 1.48584 1.48584 1.48992 1.48992 1.49853 1.51567 1.52103 1.52397 1.52397 1.53075 1.53710 1.53710 1.53733 1.54029 1.54071 1.55456 1.55456 1.55972 1.55972 1.56334 1.57196 1.57500 1.58218 1.58258 1.58265 1.58265 1.58562 1.58562 1.59168 1.60049 1.60971 1.61245 1.61311 1.61767 1.62597 1.62665 1.62665 1.63847 1.63847 1.65254 1.66195 1.66214 1.66363 1.66363 1.66638 1.69136 1.69136 1.69239 1.70445 1.70445 1.71074 1.71174 1.71308 1.72263 1.72825 1.72876 1.72961 1.72961 1.74368 1.74523 1.74523 1.74854 1.75523 1.75721 1.76040 1.76330 1.76330 1.77302 1.78587 1.78587 1.78668 1.78668 1.81322 1.82266 1.82266 1.83150 1.83327 1.83881 1.84245 1.84513 1.84513 1.84778 1.84778 1.85472 1.86216 1.86279 1.86279 1.87298 1.87739 1.88092 1.88800 1.88850 1.88850 1.89452 1.89634 1.90441 1.90920 1.90920 1.91476 1.92009 1.94217 1.94363 1.94363 1.95369 1.96142 1.96142 1.97901 1.97901 1.98167 1.98716 1.98716 1.99706 2.00170 2.00827 2.00966 2.00966 2.01217 2.01435 2.01558 2.01865 2.03314 2.03314 2.04809 2.04889 2.04889 2.05502 2.06994 2.06994 2.08161 2.08201 2.09138 2.09138 2.10149 2.10608 2.10608 2.11620 2.14734 2.14882 2.15650 2.16564 2.16564 2.17834 2.17951 2.17951 2.20232 2.20388 2.20554 2.20856 2.20856 2.21274 2.22136 2.22417 2.22417 2.22737 2.26530 2.26530 2.26743 2.28255 2.28255 2.30312 2.31406 2.31589 2.31659 2.31950 2.31950 2.32034 2.32771 2.36508 2.36508 2.36574 2.38488 2.38488 2.39480 2.40039 2.40055 2.40055 2.40924 2.41015 2.41015 2.42688 2.42688 2.44067 2.45882 2.46654 2.47513 2.48317 2.49237 2.49237 2.52436 2.53701 2.53701 2.55761 2.56156 2.56372 2.56372 2.56805 2.57451 2.57451 2.58290 2.59370 2.61486 2.61916 2.61916 2.62259 2.64072 2.64072 2.67646 2.68803 2.68803 2.69351 2.70285 2.70497 2.71536 2.73456 2.76219 2.76219 2.76799 2.79296 2.80227 2.80227 2.81817 2.81817 2.82293 2.82621 2.82621 2.83104 2.83639 2.84206 2.84206 2.84256 2.85687 2.85687 2.86067 2.86203 2.86217 2.86502 2.86502 2.86715 2.87181 2.87181 2.87321 2.87455 2.87466 2.87706 2.88160 2.88160 2.88564 2.88683 2.88830 2.88830 2.89024 2.89735 2.89735 2.89886 2.90540 2.90711 2.90756 2.91013 2.91013 2.91747 2.91747 2.92052 2.92354 2.92995 2.92995 2.93012 2.93286 2.93890 2.94283 2.94509 2.94509 2.94914 2.95444 2.95453 2.95572 2.95778 2.95836 2.95836 2.95852 2.95900 2.95900 2.97351 2.97351 2.97979 2.97979 2.98142 2.98258 2.98341 2.98341 2.98381 2.98392 2.98571 2.98571 2.98690 2.98831 2.98831 2.99043 3.00725 3.01264 3.01867 3.02372 3.02372 3.03149 3.03149 3.03983 3.05021 3.05034 3.05401 3.05401 3.05910 3.06215 3.06285 3.06411 3.06603 3.06603 3.07347 3.07347 3.08486 3.08486 3.09692 3.10270 3.10299 3.13226 3.13226 3.13934 3.15055 3.15956 3.15956 3.17124 3.17297 3.17297 3.17854 3.18516 3.18516 3.18901 3.19518 3.20787 3.21885 3.21885 3.22065 3.22598 3.23631 3.24325 3.24325 3.24404 3.25822 3.27449 3.28080 3.28080 3.28716 3.29011 3.29751 3.29751 3.31713 3.33936 3.34386 3.34386 3.35237 3.35237 3.35357 3.38590 3.38740 3.39642 3.40369 3.40369 3.41427 3.41427 3.43733 3.44521 3.45092 3.46080 3.46080 3.47233 3.47590 3.47771 3.47934 3.47934 3.49347 3.52857 3.53096 3.53176 3.53305 3.54335 3.54335 3.55541 3.55541 3.61711 3.63213 3.63949 3.65411 3.66583 3.68491 3.68491 3.70641 3.70641 3.71557 3.72783 3.72921 3.72921 3.75769 3.75769 3.76374 3.77342 3.78653 3.80408 3.81501 3.81501 3.81658 3.82789 3.83001 3.83001 3.83384 3.84235 3.86332 3.86332 3.86869 3.86869 3.87970 3.87970 3.88761 3.90594 3.94914 3.96045 3.96045 3.96207 3.98358 3.99617 3.99617 4.01434 4.01619 4.01619 4.03859 4.05965 4.06569 4.06569 4.08011 4.08011 4.08981 4.10357 4.10357 4.10596 4.12228 4.12427 4.15018 4.15532 4.15532 4.15769 4.17789 4.17789 4.19125 4.19404 4.19621 4.21360 4.21360 4.22714 4.23262 4.23262 4.24101 4.24291 4.25177 4.26737 4.27879 4.28422 4.28422 4.31266 4.32364 4.33474 4.33841 4.33841 4.35280 4.35280 4.35894 4.36979 4.37612 4.37773 4.37773 4.42021 4.42215 4.42496 4.42496 4.44306 4.44306 4.44834 4.44834 4.44962 4.45479 4.45881 4.46830 4.48138 4.48828 4.48828 4.49446 4.49446 4.49655 4.52030 4.52272 4.52272 4.52884 4.54111 4.54405 4.54478 4.55325 4.55325 4.56500 4.58775 4.58775 4.59074 4.59819 4.61953 4.61953 4.63333 4.63756 4.64670 4.64670 4.65899 4.67352 4.67352 4.69116 4.74932 4.74932 4.75572 4.75929 4.76947 4.78497 4.78533 4.78547 4.78748 4.78748 4.80994 4.81683 4.81683 4.85025 4.87141 4.87141 4.87561 4.87863 4.89277 4.90049 4.91214 4.92624 4.92624 4.93643 4.94637 4.94637 4.94946 4.95087 4.96079 4.96079 4.96818 4.97114 4.99223 5.04050 5.04050 5.07231 5.09498 5.09498 5.09685 5.09771 5.10396 5.10534 5.11377 5.11377 5.11784 5.11784 5.11930 5.18680 5.18680 5.20186 5.21296 5.21404 5.21868 5.22475 5.22475 5.23331 5.24465 5.24465 5.24514 5.24853 5.26116 5.27249 5.27532 5.27619 5.27750 5.27896 5.28579 5.28579 5.28914 5.28941 5.28941 5.29618 5.29618 5.31186 5.31967 5.31967 5.32605 5.32605 5.32883 5.34024 5.34153 5.35101 5.36178 5.36178 5.36752 5.38128 5.38518 5.39528 5.39528 5.42854 5.43180 5.44493 5.44505 5.44505 5.44702 5.46641 5.48035 5.48035 5.50803 5.51439 5.53892 5.54269 5.54269 5.56330 5.56330 5.59199 5.59438 5.60566 5.61184 5.61184 5.62568 5.62568 5.66326 5.66381 5.67719 5.67719 5.68179 5.68366 5.68966 5.68966 5.69314 5.72839 5.72839 5.73911 5.73911 5.75255 5.75901 5.75901 5.76387 5.77343 5.79212 5.79212 5.79461 5.80183 5.81050 5.81111 5.84357 5.85000 5.85774 5.85793 5.85793 5.86250 5.86250 5.91298 5.91298 5.92387 5.97172 5.97172 5.97792 5.99685 5.99910 6.03982 6.03982 6.06127 6.08052 6.11505 6.12715 6.12715 6.13226 6.14131 6.17301 6.22143 6.23879 6.23940 6.23940 6.25365 6.33272 6.33272 6.33483 6.36149 6.37244 6.39236 6.39236 6.40108 6.43218 6.43218 6.48078 6.53797 6.55536 6.55536 6.57524 6.57524 6.61099 6.67337 6.78270 6.84399 6.84529 6.87898 6.89893 6.89893 7.02816 7.02816 7.34878 7.51651 7.57976 7.57976 7.65871 7.66535 7.66535 7.78320 7.83477 7.83961 7.85113 8.70312 8.74881 8.81308 8.81308 8.91713 8.92756 8.92756 8.97954 8.98874 9.58784 9.58784 9.58931 9.59399 9.59412 9.59412 9.59570 9.60293 9.60649 9.60649 9.60938 9.60938 9.61065 9.61447 9.61546 9.61895 9.62678 9.62678 9.65054 9.65487 9.65735 9.65735 9.66219 9.67139 9.67785 9.67794 9.67794 9.67808 9.67834 9.67834 9.67841 9.68053 9.68053 9.68773 9.68773 9.68924 9.70175 9.70986 9.70986 9.71524 9.72932 9.75600 9.75757 9.76245 9.76370 9.76370 9.76633 9.77553 9.77553 9.77947 9.78928 9.79695 9.79695 9.82485 9.83092 9.83623 9.83691 9.83728 9.83728 9.85205 9.85205 9.87900 9.87900 9.89497 9.90737 9.90737 9.92146 9.93444 9.93839 9.94477 13.83989 13.83989 13.85816 14.02453 14.03752 14.03752 14.04333 14.08066 14.09386 14.09386 14.12085 14.12085 14.15115 14.16080 14.16271 14.17505 14.17505 14.19649 14.19649 14.22847 14.23434 14.60172 14.67868 14.72341 14.72341 14.75449 14.76184 14.76184 14.81941 14.83269 20.29257 20.52112 20.55219 20.63406 20.63406 20.66580 20.66580 20.72524 20.74737 20.79938 28.90285 29.64499 29.68531 29.75193 29.75193 29.85157 29.86321 29.86321 29.93216 29.94234 34.40297 34.40297 34.40352 34.40642 34.40653 34.40653 34.40695 34.41079 34.41308 34.41308 34.41450 34.41518 34.41518 34.41708 34.41787 34.41896 34.42369 34.42369 34.43200 34.43574 34.43597 34.43597 34.43758 34.44675 34.44715 34.44715 34.45172 34.45433 34.45433 34.46033 34.46207 34.46207 34.46679 34.47166 34.48178 34.48302 34.48531 34.48737 34.49009 34.49009 34.49443 34.49443 34.49567 34.50097 34.50436 34.50436 34.51087 34.51121 34.51124 34.51124 34.51130 34.51280 34.51280 34.51972 34.52452 34.52465 34.52626 34.52626 34.52852 34.52852 34.52920 34.52999 34.53268 34.53268 34.53707 34.54401 34.54401 34.54791 34.55087 34.55175 94.60229 95.26602 95.30224 95.36642 95.36642 95.45621 95.46667 95.46667 95.53479 95.54501 103.17273 103.37677 103.44103 103.51892 103.51892 103.58565 103.58565 103.60960 103.64416 103.69657 321.43521 322.05383 322.08742 322.14610 322.14610 322.22868 322.23815 322.23815 322.30283 322.312961818 .20750 1819.446231819 .511641819 .618451819 .618451819 .76610 1819.786381819 .786381819 .908061819 .92323 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br 0.557773 0.114182 0.035726 0.035726 0.035726 0.035726 0.099855 0.099855 0.099855 0.099855 -0.261755 -0.249015 -0.249015 -0.249015 -0.249015 -0.289312 -0.289312 -0.289312 -0.289312 -0.799218 -2.00000 0.0000 0.0000 -18.0880 18.0880 -282.9798 -282.9798 -462.8983 -0.0000 0.0000 -0.0000 59.9728 59.9728 -119.9457 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -1196.4775 0.0000 0.0000 4.2776 -0.0000 0.0000 4.2776 0.0000 -5196.6275 -5196.6275 -19993.4702 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -1747.6638 -2765.3228 -2765.3228 -0.0000 -0.0000 0.0000 0.000000 3.491248 0.000000 5.000000 6.098263 0.000000 6.098263 5.000000 3.491248 0.000000 1.628921 2.894424 3.775045 4.469371 0.000000 1.628921 2.894424 5.258648 5.777343 1.895388 0.000000 1.628921 2.894424 5.258648 5.777343 1.895388 2.680483 0.000000 1.628921 2.894424 6.407480 6.839598 2.680483 1.895388 1.895388 0.000000 2.772780 1.680649 4.837746 4.305817 1.825093 2.882423 1.825093 2.882423 0.000000 2.772780 1.680649 4.837746 4.305817 1.825093 1.825093 2.882423 2.882423 1.856904 0.000000 2.772780 1.680649 6.478644 6.091724 2.882423 2.882423 1.825093 1.825093 1.856904 2.626059 0.000000 2.772780 1.680649 6.478644 6.091724 2.882423 1.825093 2.882423 1.825093 2.626059 1.856904 1.856904 0.000000 5.436489 1.945240 7.386163 5.365068 4.705573 4.705573 4.705573 4.705573 3.269542 3.269542 3.269542 3.269542 0.000000 3.139518 4.573284 1.871675 3.815956 1.950884 3.494306 3.494306 4.540309 3.306369 3.306369 4.751434 4.751434 6.136094 0.000000 3.139518 4.573284 5.903945 6.776055 3.494306 1.950884 4.540309 3.494306 4.751434 3.306369 4.751434 3.306369 6.136094 4.434041 0.000000 3.139518 4.573284 5.903945 6.776055 3.494306 4.540309 1.950884 3.494306 3.306369 4.751434 3.306369 4.751434 6.136094 4.434041 6.270681 0.000000 3.139518 4.573284 8.136951 8.790241 4.540309 3.494306 3.494306 1.950884 4.751434 4.751434 3.306369 3.306369 6.136094 6.270681 4.434041 4.434041 0.000000 4.452301 3.150195 4.761170 3.573442 3.268119 4.749465 3.268119 4.749465 1.957722 3.472799 3.472799 4.504220 3.870837 3.842271 6.522844 3.842271 6.522844 0.000000 4.452301 3.150195 4.761170 3.573442 3.268119 3.268119 4.749465 4.749465 3.472799 1.957722 4.504220 3.472799 3.870837 3.842271 3.842271 6.522844 6.522844 4.430849 0.000000 4.452301 3.150195 8.183962 7.554997 4.749465 4.749465 3.268119 3.268119 3.472799 4.504220 1.957722 3.472799 3.870837 6.522844 6.522844 3.842271 3.842271 4.430849 6.266167 0.000000 4.452301 3.150195 8.183962 7.554997 4.749465 3.268119 4.749465 3.268119 4.504220 3.472799 3.472799 1.957722 3.870837 6.522844 3.842271 6.522844 3.842271 6.266167 4.430849 4.430849 0.000000 5.428870 8.920118 7.380558 10.225875 6.494481 6.494481 6.494481 6.494481 7.979821 7.979821 7.979821 7.979821 10.865359 6.409919 6.409919 6.409919 6.409919 9.145623 9.145623 9.145623 9.145623 0.000000 B10Br10(2-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907.15 AuxInfo=1/0/N:1,2,3,4,5,6,8,7,10,9,11,12,13,14,15,17,16,19,18;20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19);/CRV:1.4,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6;/rA:20B4B5B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBr0/rB:;s1;s1s3;s1s3;s1s4s5;s2s3s5;s2s3s4s7;s2s5s6s7;s2s4s6s8s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;;/rC:;;;;;;;;;;;;;;;;;;;; 0.0795006 0.0519035 0.0519035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1707 1703 1703 1704 1707 MxSgAt= 20 MxSgA2= 20. 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 97020 NPrTT= 389400 LenC2= 75617 LenP2D= 188608. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1460 RedAO= T EigKep= 3.18D-06 NBF= 458 282 360 360 NBsUse= 1460 1.00D-06 EigRej= -1.00D+00 NBFU= 458 282 360 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1707 1703 1703 1704 1707 MxSgAt= 20 MxSgA2= 20. 1 = 4.99D-02 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E) (A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(B1)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1) Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 8817 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 17179869184 using IRadAn= 4. 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 24 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 24 NMatS0= 24 NMatT0= 0 NMatD0= 24 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 9.37D-13 3.70D-09 XBig12= 2.20D-01 2.45D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.37D-13 3.70D-09 XBig12= 5.77D-01 2.71D-01. 24 vectors produced by pass 2 Test12= 9.37D-13 3.70D-09 XBig12= 5.37D-02 3.87D-02. 24 vectors produced by pass 3 Test12= 9.37D-13 3.70D-09 XBig12= 3.50D-03 1.73D-02. 24 vectors produced by pass 4 Test12= 9.37D-13 3.70D-09 XBig12= 1.99D-04 3.44D-03. 24 vectors produced by pass 5 Test12= 9.37D-13 3.70D-09 XBig12= 1.66D-05 7.36D-04. 24 vectors produced by pass 6 Test12= 9.37D-13 3.70D-09 XBig12= 6.13D-07 9.86D-05. 24 vectors produced by pass 7 Test12= 9.37D-13 3.70D-09 XBig12= 1.11D-08 1.41D-05. 24 vectors produced by pass 8 Test12= 9.37D-13 3.70D-09 XBig12= 2.01D-10 2.15D-06. 19 vectors produced by pass 9 Test12= 9.37D-13 3.70D-09 XBig12= 2.20D-12 2.34D-07. 9 vectors produced by pass 10 Test12= 9.37D-13 3.70D-09 XBig12= 3.02D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 244 with 27 vectors. FullF1: Do perturbations 4 to 27. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 595.425 0.000 595.425 0.000 0.000 1956.025 2.93098879e-14 1.00364161e-13 -7.11634834e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 5 5 5 5 5 5 5 5 5 35 35 35 35 35 35 35 35 35 35 -0.000000000 -0.000000000 0.001658195 -0.000000000 -0.000000000 -0.000280606 0.000223776 0.000000000 -0.000290942 0.000000000 -0.000223776 -0.000290942 -0.000000000 0.000223776 -0.000290942 -0.000223776 -0.000000000 -0.000290942 0.000047093 0.000047093 0.000060165 0.000047093 -0.000047093 0.000060165 -0.000047093 0.000047093 0.000060165 -0.000047093 -0.000047093 0.000060165 0.000000000 0.000000000 -0.000160210 -0.000197150 -0.000000000 0.000031284 -0.000000000 0.000197150 0.000031284 -0.000000000 -0.000197150 0.000031284 0.000197150 0.000000000 0.000031284 -0.000100757 -0.000100757 -0.000060225 -0.000100757 0.000100757 -0.000060225 0.000100757 -0.000100757 -0.000060225 0.000100757 0.000100757 -0.000060225 -0.000000000 0.000000000 -0.000178509 0.001658195 0.000248734 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/l716.exe) Closed 1 1 1 -25991.6081947046 -25991.6081947053 -0.000000000757 -25991.6081947048 0.000000000473 -25991.6081947050 -0.000000000116 -25991.6081947049 0.000000000058 -25991.6081947043 0.000000000568 -25991.6081947047 -0.000000000386 -25991.6081947044 0.000000000291 -25991.6081947 8 2.594963040377e+04 -7.890356196005e+04 1.859945137527e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17173027096 LenY= 17169676366 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/l716.exe) PT3137631.800S Wed Apr 7 06:14:34 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br 0.557773 0.114182 0.035726 0.035726 0.035726 0.035726 0.099855 0.099855 0.099855 0.099855 -0.261755 -0.249015 -0.249015 -0.249015 -0.249015 -0.289312 -0.289312 -0.289312 -0.289312 -0.799218 -2.00000 -482.66975 -482.66975 -482.66975 -482.66975 -482.66539 -482.66539 -482.66539 -482.66539 -482.66175 -482.54473 -62.30513 -62.30513 -62.30513 -62.30513 -62.30081 -62.30081 -62.30081 -62.30081 -62.29714 -62.17938 -56.12135 -56.12135 -56.12135 -56.12135 -56.11902 -56.11902 -56.11902 -56.11902 -56.11883 -56.11883 -56.11883 -56.11883 -56.11695 -56.11695 -56.11695 -56.11695 -56.11474 -56.11474 -56.11474 -56.11474 -56.11454 -56.11454 -56.11454 -56.11454 -56.11328 -56.11098 -56.11098 -55.99479 -55.99378 -55.99378 -8.50600 -8.50600 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1.05028 1.05797 1.05797 1.07103 1.09248 1.09699 1.11029 1.11029 1.11273 1.13314 1.13314 1.13371 1.14553 1.14642 1.14642 1.15211 1.15782 1.17811 1.17991 1.18161 1.18168 1.18168 1.18618 1.19182 1.19325 1.19325 1.20836 1.20881 1.20881 1.21804 1.21804 1.21843 1.22926 1.22926 1.23985 1.25048 1.25183 1.25183 1.25280 1.25963 1.26037 1.26037 1.26047 1.26765 1.26921 1.26921 1.26938 1.26999 1.26999 1.27011 1.27078 1.28306 1.28620 1.28620 1.28939 1.28939 1.29372 1.29490 1.29684 1.31115 1.31115 1.32549 1.32698 1.32698 1.33861 1.33897 1.33897 1.34043 1.34787 1.35563 1.35810 1.35810 1.36903 1.39090 1.40232 1.40298 1.40298 1.41350 1.41800 1.42335 1.42335 1.42827 1.42976 1.43378 1.43493 1.43493 1.45519 1.46033 1.46448 1.46448 1.47840 1.48104 1.48644 1.48644 1.49062 1.49062 1.49954 1.51620 1.52146 1.52502 1.52502 1.53146 1.53790 1.53794 1.53794 1.54110 1.54128 1.55474 1.55474 1.56031 1.56031 1.56404 1.57257 1.57566 1.58277 1.58331 1.58355 1.58355 1.58624 1.58624 1.59264 1.60081 1.61069 1.61315 1.61371 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2.28340 2.30386 2.31548 2.31721 2.31730 2.32005 2.32005 2.32270 2.32902 2.36570 2.36570 2.36654 2.38599 2.38599 2.39563 2.40088 2.40088 2.40116 2.40966 2.41086 2.41086 2.42766 2.42766 2.44202 2.45915 2.46740 2.47520 2.48450 2.49333 2.49333 2.52585 2.53895 2.53895 2.55844 2.56207 2.56448 2.56448 2.56871 2.57579 2.57579 2.58397 2.59473 2.61585 2.61969 2.61969 2.62328 2.64151 2.64151 2.67716 2.68883 2.68883 2.69381 2.70397 2.70560 2.71578 2.73592 2.76289 2.76289 2.76955 2.79380 2.80266 2.80266 2.81939 2.81939 2.82334 2.82705 2.82705 2.83155 2.83695 2.84303 2.84306 2.84306 2.85739 2.85739 2.86129 2.86246 2.86259 2.86551 2.86551 2.86781 2.87255 2.87255 2.87368 2.87511 2.87515 2.87749 2.88210 2.88210 2.88618 2.88736 2.88909 2.88909 2.89070 2.89787 2.89787 2.89935 2.90578 2.90752 2.90798 2.91055 2.91055 2.91810 2.91810 2.92108 2.92381 2.93063 2.93091 2.93091 2.93363 2.93914 2.94331 2.94580 2.94580 2.94904 2.95506 2.95572 2.95627 2.95863 2.95906 2.95906 2.95949 2.95983 2.95983 2.97457 2.97457 2.98066 2.98066 2.98198 2.98318 2.98394 2.98394 2.98433 2.98446 2.98622 2.98622 2.98766 2.98881 2.98882 2.99110 3.00808 3.01340 3.01965 3.02440 3.02440 3.03197 3.03197 3.04066 3.05065 3.05108 3.05468 3.05468 3.05971 3.06319 3.06367 3.06526 3.06702 3.06702 3.07405 3.07405 3.08550 3.08550 3.09716 3.10349 3.10387 3.13317 3.13317 3.13955 3.15118 3.16008 3.16008 3.17214 3.17353 3.17353 3.17989 3.18592 3.18592 3.19022 3.19703 3.20875 3.22004 3.22004 3.22112 3.22717 3.23695 3.24368 3.24368 3.24437 3.25855 3.27495 3.28123 3.28123 3.28719 3.29094 3.29823 3.29823 3.31814 3.34035 3.34477 3.34477 3.35337 3.35337 3.35340 3.38648 3.38803 3.39732 3.40460 3.40460 3.41631 3.41631 3.43844 3.44586 3.45181 3.46148 3.46148 3.47339 3.47627 3.47852 3.48037 3.48037 3.49558 3.52906 3.53218 3.53274 3.53418 3.54353 3.54353 3.55667 3.55667 3.61837 3.63310 3.64024 3.65626 3.66740 3.68585 3.68585 3.70783 3.70783 3.71726 3.72892 3.72942 3.72942 3.75927 3.75927 3.76407 3.77390 3.78768 3.80433 3.81551 3.81551 3.81694 3.82889 3.83057 3.83057 3.83500 3.84378 3.86456 3.86456 3.86940 3.86940 3.88155 3.88155 3.88835 3.90642 3.95003 3.96043 3.96043 3.96308 3.98422 3.99758 3.99758 4.01558 4.01684 4.01684 4.04040 4.06014 4.06757 4.06757 4.08098 4.08098 4.09100 4.10367 4.10367 4.10670 4.12380 4.12467 4.15056 4.15571 4.15571 4.15931 4.17902 4.17902 4.19169 4.19515 4.19709 4.21445 4.21445 4.22727 4.23356 4.23356 4.24182 4.24364 4.25297 4.26757 4.28105 4.28492 4.28492 4.31233 4.32367 4.33447 4.33897 4.33897 4.35354 4.35354 4.35968 4.36997 4.37675 4.37870 4.37870 4.42206 4.42333 4.42540 4.42540 4.44377 4.44377 4.44907 4.44907 4.44991 4.45627 4.46052 4.46916 4.48198 4.48942 4.48942 4.49560 4.49560 4.49859 4.51982 4.52319 4.52319 4.52968 4.54199 4.54432 4.54552 4.55439 4.55439 4.56512 4.58839 4.58839 4.59177 4.59941 4.62036 4.62036 4.63353 4.63825 4.64799 4.64799 4.66031 4.67396 4.67396 4.69210 4.74991 4.74991 4.75643 4.76005 4.76992 4.78585 4.78645 4.78672 4.78806 4.78806 4.81045 4.81822 4.81822 4.85158 4.87169 4.87169 4.87646 4.88087 4.89361 4.90134 4.91272 4.92652 4.92652 4.93664 4.94678 4.94678 4.95004 4.95165 4.96168 4.96168 4.97036 4.97199 4.99320 5.04107 5.04107 5.07293 5.09485 5.09485 5.09792 5.09837 5.10536 5.10709 5.11504 5.11504 5.11845 5.11845 5.12006 5.18719 5.18719 5.20296 5.21349 5.21482 5.21864 5.22681 5.22681 5.23540 5.24469 5.24469 5.24536 5.24967 5.26174 5.27324 5.27631 5.27645 5.27913 5.28072 5.28588 5.28588 5.28975 5.29001 5.29001 5.29678 5.29678 5.31293 5.31983 5.31983 5.32656 5.32656 5.33159 5.34068 5.34239 5.35195 5.36338 5.36338 5.36818 5.38182 5.38659 5.39500 5.39500 5.43009 5.43257 5.44562 5.44562 5.44624 5.44748 5.46595 5.48181 5.48181 5.50872 5.51528 5.54248 5.54415 5.54415 5.56413 5.56413 5.59293 5.59530 5.60532 5.61123 5.61123 5.62791 5.62791 5.66427 5.66599 5.67765 5.67765 5.68333 5.68369 5.69051 5.69051 5.69385 5.72976 5.72976 5.73967 5.73967 5.75331 5.76000 5.76000 5.76468 5.77443 5.79361 5.79361 5.79592 5.80191 5.81067 5.81409 5.84435 5.85083 5.85932 5.85932 5.85948 5.86349 5.86349 5.91641 5.91641 5.92507 5.97256 5.97256 5.97824 5.99827 6.00453 6.04087 6.04087 6.06329 6.08145 6.11352 6.12707 6.12707 6.13323 6.14271 6.17407 6.22457 6.23975 6.24195 6.24195 6.25203 6.33290 6.33290 6.33611 6.36265 6.37309 6.39264 6.39264 6.40133 6.43661 6.43661 6.48070 6.54008 6.55772 6.55772 6.57760 6.57760 6.61102 6.67406 6.78515 6.84538 6.84686 6.88159 6.90122 6.90122 7.03343 7.03343 7.34996 7.51826 7.58143 7.58143 7.66223 7.66642 7.66642 7.78759 7.83999 7.84162 7.85206 8.70391 8.74949 8.81425 8.81425 8.91813 8.92832 8.92832 8.98017 8.98920 9.58832 9.58832 9.58982 9.59444 9.59455 9.59455 9.59626 9.60341 9.60699 9.60699 9.60983 9.60983 9.61112 9.61476 9.61588 9.61945 9.62727 9.62727 9.65123 9.65541 9.65783 9.65783 9.66265 9.67197 9.67854 9.67854 9.67856 9.67859 9.67899 9.67901 9.67901 9.68104 9.68104 9.68837 9.68837 9.68990 9.70243 9.71036 9.71036 9.71561 9.72978 9.75638 9.75811 9.76289 9.76413 9.76413 9.76709 9.77609 9.77609 9.78028 9.78999 9.79753 9.79753 9.82555 9.83150 9.83679 9.83766 9.83783 9.83783 9.85278 9.85278 9.88007 9.88007 9.89594 9.90822 9.90822 9.92268 9.93527 9.93948 9.94551 13.84091 13.84091 13.85910 14.02547 14.03827 14.03827 14.04416 14.08121 14.09452 14.09452 14.12156 14.12156 14.15214 14.16177 14.16327 14.17510 14.17510 14.19732 14.19732 14.22948 14.23508 14.60296 14.67971 14.72459 14.72459 14.75550 14.76279 14.76279 14.82107 14.83378 20.29433 20.52307 20.55582 20.63477 20.63477 20.66709 20.66709 20.72794 20.74676 20.80007 28.90877 29.64574 29.68618 29.75308 29.75308 29.85248 29.86394 29.86394 29.93266 29.94282 34.40343 34.40343 34.40401 34.40693 34.40697 34.40697 34.40739 34.41124 34.41353 34.41353 34.41496 34.41566 34.41566 34.41745 34.41829 34.41942 34.42417 34.42417 34.43258 34.43621 34.43643 34.43643 34.43803 34.44727 34.44766 34.44766 34.45225 34.45487 34.45487 34.46089 34.46252 34.46252 34.46718 34.47214 34.48225 34.48340 34.48574 34.48797 34.49053 34.49053 34.49491 34.49491 34.49630 34.50146 34.50490 34.50490 34.51147 34.51171 34.51182 34.51183 34.51183 34.51329 34.51329 34.52033 34.52503 34.52518 34.52684 34.52684 34.52915 34.52915 34.52968 34.53068 34.53320 34.53320 34.53778 34.54462 34.54462 34.54868 34.55147 34.55229 94.60771 95.26675 95.30315 95.36755 95.36755 95.45708 95.46740 95.46740 95.53526 95.54549 103.17537 103.37940 103.44416 103.51953 103.51953 103.58713 103.58713 103.61205 103.64372 103.69736 321.44032 322.05454 322.08828 322.14717 322.14717 322.22952 322.23884 322.23884 322.30329 322.313421818 .21646 1819.447131819 .512831819 .620051819 .620051819 .76726 1819.787281819 .787281819 .908511819 .92375 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br 0.558550 0.114403 0.037263 0.037263 0.037263 0.037263 0.098697 0.098697 0.098697 0.098697 -0.262549 -0.248803 -0.248803 -0.248803 -0.248803 -0.289760 -0.289760 -0.289760 -0.289760 -0.799990 -2.00000 1-A1. -5.68434189e-14 -5.68434189e-14 -7.01308279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -17.8255 17.8255 -282.9805 -282.9805 -459.2118 -0.0000 -0.0000 0.0000 58.7438 58.7438 -117.4875 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -1158.9009 -0.0000 -0.0000 4.3505 -0.0000 0.0000 4.3505 -0.0000 -5195.5891 -5195.5891 -19508.7726 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -1747.4070 -2741.3898 -2741.3898 -0.0000 -0.0000 0.0000 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(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(A2)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B1)|(A2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1) (B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E) (B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E) GINC-POLARIS05 HU716XARE 2021-04-07T00:00:00.000 1 TS; [B10Br10](2-); 1-[B10Br9](1-) + [Br](1-) -2 1 rBB1=3.4912483 rBB2=1.62892084 rBB3=1.6806494 aBB1=55.36393772 aBB2=51.37636838 rBX1=1.94524034 rBX2=1.95088424 aBX1=122.31140891 rBX3=1.95772194 aBX2=119.76129348 rBX4=5.42887012 r1=5. c1=90. c2=0. c3=180. c4=45. c5=225. Version=AS64L-G16RevC.01 State=1-A1 HF=-25991.6081947 RMSD=2.843e-11 RMSF=3.776e-09 Dipole=0.,0.,7.0130828 Quadrupole=43.6745527,43.6745527,-87.3491055,0.,0.,0. PG=C04V [C4(Br1B1B1Br1),2SGV(B2Br2),2SGD(B2Br2)] 1 rBB1 1 r1 2 c1 2 r1 1 c1 3 c2 0 1 rBB2 2 aBB1 3 c2 0 1 rBB2 2 aBB1 3 c1 0 1 rBB2 2 aBB1 3 -c1 0 1 rBB2 2 aBB1 3 c3 0 2 rBB3 1 aBB2 4 c4 0 2 rBB3 1 aBB2 4 -c4 0 2 rBB3 1 aBB2 4 -c5 0 2 rBB3 1 aBB2 4 c5 0 2 rBX1 4 c1 1 c3 0 5 rBX2 1 aBX1 2 c3 0 6 rBX2 1 aBX1 2 c3 0 7 rBX2 1 aBX1 2 c3 0 8 rBX2 1 aBX1 2 c3 0 9 rBX3 2 aBX2 1 c3 0 10 rBX3 2 aBX2 1 c3 0 11 rBX3 2 aBX2 1 c3 0 12 rBX3 2 aBX2 1 c3 0 1 rBX4 3 c1 2 c3 0 Gaussian 16 11 C4V[C4(BrBBBr),2SGV(B2Br2),2SGD(B2Br2)] RB3LYP def2QZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907.15 AuxInfo=1/0/N:1,2,3,4,5,6,8,7,10,9,11,12,13,14,15,17,16,19,18;20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19);/CRV:1.4,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6;/rA:20B4B5B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBr0/rB:;s1;s1s3;s1s3;s1s4s5;s2s3s5;s2s3s4s7;s2s5s6s7;s2s4s6s8s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;;/rC:;;;;;;;;;;;;;;;;;;;; TS; [B10Br10](2-); 1-[B10Br9](1-) + [Br](1-) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 11 11 11 11 11 11 11 11 11 79 79 79 79 79 79 79 79 79 79 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/l101.exe) Structure from the checkpoint file: "/nfs/user/hu716xare/g16/chk/1-B10Br9+Br_TS_QZ.chk" Berny optimization. Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00143 0.09221 0.16829 0.50660 0.62894 0.65706 0.73080 0.95280 1.17103 5.79411 12.40656 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 rBX4 rBB1 rBB2 aBX1 aBB1 1 0.99997 -0.00630 -0.00235 -0.00179 0.00142 rBX3 aBX2 rBX1 aBB2 rBB3 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES 2.141309e-15 Optimization completed. -- Stationary point found. 1 def2QZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 587 343 450 450 A1 A2 B1 B2 458 282 360 360 A1 A2 B1 B2 1460 2910 1830 201 201 8362.9962896889 20 20 8 4.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1243033913 0.000000 3.491248 0.000000 1.628921 2.894424 0.000000 1.628921 2.894424 1.895388 0.000000 1.628921 2.894424 1.895388 2.680483 0.000000 1.628921 2.894424 2.680483 1.895388 1.895388 0.000000 2.772780 1.680649 1.825093 2.882423 1.825093 2.882423 0.000000 2.772780 1.680649 1.825093 1.825093 2.882423 2.882423 1.856904 0.000000 2.772780 1.680649 2.882423 2.882423 1.825093 1.825093 1.856904 2.626059 0.000000 2.772780 1.680649 2.882423 1.825093 2.882423 1.825093 2.626059 1.856904 1.856904 0.000000 5.436489 1.945240 4.705573 4.705573 4.705573 4.705573 3.269542 3.269542 3.269542 3.269542 0.000000 3.139518 4.573284 1.950884 3.494306 3.494306 4.540309 3.306369 3.306369 4.751434 4.751434 6.136094 0.000000 3.139518 4.573284 3.494306 1.950884 4.540309 3.494306 4.751434 3.306369 4.751434 3.306369 6.136094 4.434041 0.000000 3.139518 4.573284 3.494306 4.540309 1.950884 3.494306 3.306369 4.751434 3.306369 4.751434 6.136094 4.434041 6.270681 0.000000 3.139518 4.573284 4.540309 3.494306 3.494306 1.950884 4.751434 4.751434 3.306369 3.306369 6.136094 6.270681 4.434041 4.434041 0.000000 4.452301 3.150195 3.268119 4.749465 3.268119 4.749465 1.957722 3.472799 3.472799 4.504220 3.870837 3.842271 6.522844 3.842271 6.522844 0.000000 4.452301 3.150195 3.268119 3.268119 4.749465 4.749465 3.472799 1.957722 4.504220 3.472799 3.870837 3.842271 3.842271 6.522844 6.522844 4.430849 0.000000 4.452301 3.150195 4.749465 4.749465 3.268119 3.268119 3.472799 4.504220 1.957722 3.472799 3.870837 6.522844 6.522844 3.842271 3.842271 4.430849 6.266167 0.000000 4.452301 3.150195 4.749465 3.268119 4.749465 3.268119 4.504220 3.472799 3.472799 1.957722 3.870837 6.522844 3.842271 6.522844 3.842271 6.266167 4.430849 4.430849 0.000000 5.428870 8.920118 6.494481 6.494481 6.494481 6.494481 7.979821 7.979821 7.979821 7.979821 10.865359 6.409919 6.409919 6.409919 6.409919 9.145623 9.145623 9.145623 9.145623 0.000000 B10Br10(2-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907.15 AuxInfo=1/0/N:1,2,3,4,5,6,8,7,10,9,11,12,13,14,15,17,16,19,18;20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19);/CRV:1.4,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6;/rA:20B4B5B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBr0/rB:;s1;s1s3;s1s3;s1s4s5;s2s3s5;s2s3s4s7;s2s5s6s7;s2s4s6s8s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;;/rC:;;;;;;;;;;;;;;;;;;;; 0.0795006 0.0519035 0.0519035 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 97020 NPrTT= 389400 LenC2= 75617 LenP2D= 188608. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1460 RedAO= T EigKep= 3.18D-06 NBF= 458 282 360 360 NBsUse= 1460 1.00D-06 EigRej= -1.00D+00 NBFU= 458 282 360 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1707 1703 1703 1704 1707 MxSgAt= 20 MxSgA2= 20. 1 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|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1) Closed 1 1 1 -25991.6081947038 -25991.6081947044 -0.000000000648 -25991.6081947047 -0.000000000211 -25991.6081947048 -0.000000000102 -25991.6081947 4 2.594963040378e+04 -7.890356196000e+04 1.859945137522e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17173027096 LenY= 17169676366 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 8817 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 17179869184 using IRadAn= 4. 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 24 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 24 NMatS0= 24 NMatT0= 0 NMatD0= 24 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.37D-13 3.70D-09 XBig12= 1.18D+04 1.07D+02. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.37D-13 3.70D-09 XBig12= 2.53D+03 1.28D+01. 27 vectors produced by pass 2 Test12= 9.37D-13 3.70D-09 XBig12= 2.52D+02 3.18D+00. 27 vectors produced by pass 3 Test12= 9.37D-13 3.70D-09 XBig12= 9.86D+00 7.08D-01. 27 vectors produced by pass 4 Test12= 9.37D-13 3.70D-09 XBig12= 3.91D-01 1.74D-01. 27 vectors produced by pass 5 Test12= 9.37D-13 3.70D-09 XBig12= 1.53D-02 2.49D-02. 27 vectors produced by pass 6 Test12= 9.37D-13 3.70D-09 XBig12= 6.36D-04 6.25D-03. 27 vectors produced by pass 7 Test12= 9.37D-13 3.70D-09 XBig12= 1.56D-05 7.39D-04. 27 vectors produced by pass 8 Test12= 9.37D-13 3.70D-09 XBig12= 2.00D-07 7.59D-05. 17 vectors produced by pass 9 Test12= 9.37D-13 3.70D-09 XBig12= 3.08D-09 8.32D-06. 6 vectors produced by pass 10 Test12= 9.37D-13 3.70D-09 XBig12= 2.47D-11 6.97D-07. 3 vectors produced by pass 11 Test12= 9.37D-13 3.70D-09 XBig12= 2.68D-13 7.34D-08. 1 vectors produced by pass 12 Test12= 9.37D-13 3.70D-09 XBig12= 2.56D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 270 with 27 vectors. FullF1: Do perturbations 1 to 27. Isotropic polarizability for W= 0.000000 480.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.505 -0.000 344.505 0.000 0.000 751.705 595.238 -0.000 595.238 0.000 0.000 1867.190 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_polaris/l716.exe) PT1840111.500S Wed Apr 7 19:02:35 2021 -482.66975 -482.66975 -482.66975 -482.66975 -482.66539 -482.66539 -482.66539 -482.66539 -482.66175 -482.54473 -62.30513 -62.30513 -62.30513 -62.30513 -62.30081 -62.30081 -62.30081 -62.30081 -62.29714 -62.17938 -56.12135 -56.12135 -56.12135 -56.12135 -56.11902 -56.11902 -56.11902 -56.11902 -56.11883 -56.11883 -56.11883 -56.11883 -56.11695 -56.11695 -56.11695 -56.11695 -56.11474 -56.11474 -56.11474 -56.11474 -56.11454 -56.11454 -56.11454 -56.11454 -56.11328 -56.11098 -56.11098 -55.99479 -55.99378 -55.99378 -8.50600 -8.50600 -8.50600 -8.50600 -8.50172 -8.50172 -8.50172 -8.50172 -8.49801 -8.37845 -6.63062 -6.63047 -6.63047 -6.63033 -6.62193 -6.62177 -6.62177 -6.62161 -6.61559 -6.58110 -6.33290 -6.33290 -6.33290 -6.33290 -6.32838 -6.32838 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14.09452 14.12156 14.12156 14.15214 14.16177 14.16327 14.17510 14.17510 14.19732 14.19732 14.22948 14.23508 14.60296 14.67971 14.72459 14.72459 14.75550 14.76279 14.76279 14.82107 14.83378 20.29433 20.52307 20.55582 20.63477 20.63477 20.66709 20.66709 20.72794 20.74676 20.80007 28.90877 29.64574 29.68618 29.75308 29.75308 29.85248 29.86394 29.86394 29.93266 29.94282 34.40343 34.40343 34.40401 34.40693 34.40697 34.40697 34.40739 34.41124 34.41353 34.41353 34.41496 34.41566 34.41566 34.41745 34.41829 34.41942 34.42417 34.42417 34.43258 34.43621 34.43643 34.43643 34.43803 34.44727 34.44766 34.44766 34.45225 34.45487 34.45487 34.46089 34.46252 34.46252 34.46718 34.47214 34.48225 34.48340 34.48574 34.48797 34.49053 34.49053 34.49491 34.49491 34.49630 34.50146 34.50490 34.50490 34.51147 34.51171 34.51182 34.51183 34.51183 34.51329 34.51329 34.52033 34.52503 34.52518 34.52684 34.52684 34.52915 34.52915 34.52968 34.53068 34.53320 34.53320 34.53778 34.54462 34.54462 34.54868 34.55147 34.55229 94.60771 95.26675 95.30315 95.36755 95.36755 95.45708 95.46740 95.46740 95.53526 95.54549 103.17537 103.37940 103.44416 103.51953 103.51953 103.58713 103.58713 103.61205 103.64372 103.69736 321.44032 322.05454 322.08828 322.14717 322.14717 322.22952 322.23884 322.23884 322.30329 322.313421818 .21646 1819.447131819 .512831819 .620051819 .620051819 .76726 1819.787281819 .787281819 .908511819 .92375 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br 0.558550 0.114403 0.037262 0.037262 0.037262 0.037262 0.098697 0.098697 0.098697 0.098697 -0.262549 -0.248803 -0.248803 -0.248803 -0.248803 -0.289760 -0.289760 -0.289760 -0.289760 -0.799990 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br 0.558550 0.114403 0.037262 0.037262 0.037262 0.037262 0.098697 0.098697 0.098697 0.098697 -0.262549 -0.248803 -0.248803 -0.248803 -0.248803 -0.289760 -0.289760 -0.289760 -0.289760 -0.799990 -2.00000 1-A1. 3.76587650e-13 2.84217094e-14 -7.01308276e+00 3.44504735e+02 -2.62135634e-09 3.44504735e+02 3.84845060e-08 4.85938606e-08 7.51704636e+02 -23.3051 -0.0082 -0.0065 -0.0061 1.0147 1.0148 1.8445 11.2499 11.2499 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 A1|E|E|E|E|B2|B1|A2|E|E|B2|E|E|A1|B1|E|E|A1|E|E|A1|B1|A1|B2|E|E|A1|A2|A2|E|E|E|E|B2|B1|E|E|A1|B1|B2|E|E|E|E|A1|B1|A1|B2|E|E|E|E|A1|A1 -23.3051 11.2498 11.2499 48.5712 48.5712 58.1342 59.1596 65.0324 67.5048 67.5048 73.1058 77.1208 77.1208 77.2299 80.1535 91.1696 91.1696 105.8879 176.8472 176.8472 191.4068 199.1098 202.6577 203.4119 336.3228 336.3228 355.6619 382.7708 406.4063 422.5559 422.5559 493.1786 493.1787 533.9487 536.0832 545.3741 545.3741 623.7727 638.8193 649.8594 683.9079 683.9079 809.2473 809.2473 820.4887 880.6039 917.8080 925.8735 966.0737 966.0737 1063.6460 1063.6460 1066.6554 1110.3984 71.9360 68.4095 68.4095 75.1479 75.1479 78.4434 78.5016 75.3315 77.8183 77.8183 78.8432 74.0270 74.0270 73.4043 78.5496 51.3365 51.3365 41.9218 59.1481 59.1481 66.9122 68.4657 68.8321 69.4192 11.5293 11.5293 14.1937 11.2095 11.1179 13.0422 13.0422 11.1301 11.1301 11.0094 11.0580 11.1931 11.1931 11.3483 11.0501 11.0876 11.4575 11.4575 11.1174 11.1174 11.2095 11.1724 11.1811 11.1542 11.0691 11.0691 11.0349 11.0349 11.0539 11.0811 0.0230 0.0051 0.0051 0.1045 0.1045 0.1562 0.1619 0.1877 0.2089 0.2089 0.2483 0.2594 0.2594 0.2580 0.2973 0.2514 0.2514 0.2769 1.0899 1.0899 1.4443 1.5992 1.6656 1.6923 0.7684 0.7684 1.0578 0.9676 1.0819 1.3720 1.3720 1.5950 1.5950 1.8493 1.8724 1.9615 1.9615 2.6015 2.6569 2.7589 3.1574 3.1574 4.2896 4.2896 4.4461 5.1045 5.5493 5.6337 6.0867 6.0867 7.3555 7.3555 7.4099 8.0499 10.6639 2.5846 2.5846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0065 0.0000 0.0007 0.0007 0.0266 0.0000 0.0615 0.0615 0.0119 0.1099 0.1099 0.1786 0.0000 0.0921 0.0000 3.2865 3.2865 113.6818 0.0000 0.0000 23.6201 23.6201 0.5495 0.5495 0.0000 0.0000 4.4201 4.4201 138.5989 0.0000 0.0000 12.9058 12.9058 136.1364 136.1364 66.2647 0.0000 130.5520 0.0000 88.1342 88.1342 15.2581 15.2581 24.5806 181.2232 0.00 -0.00 -0.11 -0.00 0.00 -0.10 0.00 0.00 -0.10 -0.00 -0.00 -0.10 0.00 -0.00 -0.10 0.00 -0.00 -0.10 0.00 0.00 -0.10 -0.00 0.00 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2.940469 3 0.478592e+01 0.679966 1.565679 4 0.478592e+01 0.679966 1.565679 5 0.408794e+01 0.611504 1.408041 6 0.402656e+01 0.604935 1.392914 7 0.371259e+01 0.569677 1.311731 8 0.359687e+01 0.555925 1.280065 9 0.359687e+01 0.555925 1.280065 10 0.336392e+01 0.526846 1.213108 11 0.321796e+01 0.507580 1.168747 12 0.321796e+01 0.507580 1.168747 13 0.321420e+01 0.507073 1.167579 14 0.311750e+01 0.493806 1.137031 15 0.280950e+01 0.448629 1.033007 16 0.280950e+01 0.448629 1.033007 17 0.249942e+01 0.397839 0.916058 18 0.174204e+01 0.241058 0.555057 19 0.174204e+01 0.241058 0.555057 20 0.165854e+01 0.219726 0.505937 21 0.161962e+01 0.209413 0.482192 22 0.160276e+01 0.204869 0.471728 23 0.159926e+01 0.203919 0.469541 24 0.124581e+01 0.095451 0.219785 25 0.124581e+01 0.095451 0.219785 26 0.121911e+01 0.086042 0.198119 27 0.118721e+01 0.074528 0.171606 28 0.116373e+01 0.065851 0.151627 29 0.114961e+01 0.060552 0.139427 30 0.114961e+01 0.060552 0.139427 31 0.110200e+01 0.042181 0.097125 32 0.110200e+01 0.042181 0.097125 33 0.108228e+01 0.034341 0.079072 34 0.108137e+01 0.033975 0.078230 35 0.107753e+01 0.032428 0.074668 36 0.107753e+01 0.032428 0.074668 0.100000e+01 0.000000 0.000000 0.105997e+10 9.025294 20.781507 0.148261e+08 7.171027 16.511899 [Br](1-) ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -17.8255 17.8255 -282.9805 -282.9805 -459.2118 0.0000 -0.0000 -0.0000 58.7438 58.7438 -117.4875 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -1158.9009 -0.0000 0.0000 4.3505 -0.0000 -0.0000 4.3505 -0.0000 -5195.5891 -5195.5891 -19508.7726 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -1747.4070 -2741.3898 -2741.3898 -0.0000 -0.0000 0.0000 (A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(A2)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B1)|(A2)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1) (B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E) GINC-POLARIS05 HU716XARE 2021-04-07T00:00:00.000 1 TS; [B10Br10](2-); 1-[B10Br9](1-) + [Br](1-) -2 1 rBB1=3.4912483 rBB2=1.62892084 rBB3=1.6806494 aBB1=55.36393772 aBB2=51.37636838 rBX1=1.94524034 rBX2=1.95088424 aBX1=122.31140891 rBX3=1.95772194 aBX2=119.76129348 rBX4=5.42887012 r1=5. c1=90. c2=0. c3=180. c4=45. c5=225. Version=AS64L-G16RevC.01 State=1-A1 HF=-25991.6081947 RMSD=1.207e-11 RMSF=3.397e-09 ZeroPoint=0.0518283 Thermal=0.0765714 ETot=-25991.5316233 HTot=-25991.5306791 GTot=-25991.6195817 Dipole=0.,0.,7.0130828 DipoleDeriv=0.1029384,0.,0.,0.,0.1029384,0.,0.,0.,1.9662626,-0.2247252,0.,0.,0.,-0.2247252,0.,0.,0.,0.83076,0.6407487,0.,0.4650797,0.,-0.0362333,0.,-0.4311756,0.,-0.2296748,-0.0362333,0.,0.,0.,0.6407487,-0.4650797,0.,0.4311756,-0.2296748,-0.0362333,0.,0.,0.,0.6407487,0.4650797,0.,-0.4311756,-0.2296748,0.6407487,0.,-0.4650797,0.,-0.0362333,0.,0.4311756,0.,-0.2296748,0.3226753,0.4400678,0.4220331,0.4400678,0.3226753,0.4220331,0.3221344,0.3221344,0.058755,0.3226753,-0.4400678,0.4220331,-0.4400678,0.3226753,-0.4220331,0.3221344,-0.3221344,0.058755,0.3226753,-0.4400678,-0.4220331,-0.4400678,0.3226753,0.4220331,-0.3221344,0.3221344,0.058755,0.3226753,0.4400678,-0.4220331,0.4400678,0.3226753,-0.4220331,-0.3221344,-0.3221344,0.058755,-0.1304494,0.,0.,0.,-0.1304494,0.,0.,0.,-1.0429223,-0.7432516,0.,-0.0205413,0.,-0.1083034,0.,0.2306064,0.,-0.1475395,-0.1083034,0.,0.,0.,-0.7432516,0.0205413,0.,-0.2306064,-0.1475395,-0.1083034,0.,0.,0.,-0.7432516,-0.0205413,0.,0.2306064,-0.1475395,-0.7432516,0.,0.0205413,0.,-0.1083034,0.,-0.2306064,0.,-0.1475395,-0.4559705,-0.3209934,-0.3193654,-0.3209934,-0.4559705,-0.3193654,-0.20319,-0.20319,-0.3651016,-0.4559705,0.3209934,-0.3193654,0.3209934,-0.4559705,0.3193654,-0.20319,0.20319,-0.3651016,-0.4559705,0.3209934,0.3193654,0.3209934,-0.4559705,-0.3193654,0.20319,-0.20319,-0.3651016,-0.4559705,-0.3209934,0.3193654,-0.3209934,-0.4559705,0.3193654,0.20319,0.20319,-0.3651016,-0.7205037,0.,0.,0.,-0.7205037,0.,0.,0.,-1.0198567 Polar=344.5047355,0.,344.5047355,0.,0.,751.7046362 Quadrupole=43.6745526,43.6745526,-87.3491051,0.,0.,0. PG=C04V [C4(Br1B1B1Br1),2SGV(B2Br2),2SGD(B2Br2)] NImag=1 1 rBB1 1 r1 2 c1 2 r1 1 c1 3 c2 0 1 rBB2 2 aBB1 3 c2 0 1 rBB2 2 aBB1 3 c1 0 1 rBB2 2 aBB1 3 -c1 0 1 rBB2 2 aBB1 3 c3 0 2 rBB3 1 aBB2 4 c4 0 2 rBB3 1 aBB2 4 -c4 0 2 rBB3 1 aBB2 4 -c5 0 2 rBB3 1 aBB2 4 c5 0 2 rBX1 4 c1 1 c3 0 5 rBX2 1 aBX1 2 c3 0 6 rBX2 1 aBX1 2 c3 0 7 rBX2 1 aBX1 2 c3 0 8 rBX2 1 aBX1 2 c3 0 9 rBX3 2 aBX2 1 c3 0 10 rBX3 2 aBX2 1 c3 0 11 rBX3 2 aBX2 1 c3 0 12 rBX3 2 aBX2 1 c3 0 1 rBX4 3 c1 2 c3 0