Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.951,-1.4884,-1.8787;1.8823,-3.1967,-1.9223;2.5167,-2.6745,.0546;-3.9063,.5923,.8037;1.4078,-1.1695,-1.1534;.4868,2.7793,-.3136;-3.772,-1.7599,1.1501;-4.5776,-.605,.5424;-2.3626,-1.6863,.5746;-4.4478,-3.0804,.7675;-3.7911,-1.6382,2.6746;-1.2603,-1.3345,1.3453;-2.1528,-1.8978,-.788;-4.2831,1.6858,.0203;.0031,-1.1927,.791;-.9007,-1.761,-1.3625;.1688,-1.401,-.563;-3.1583,2.6829,-.0383;-1.8385,2.2493,-.0884;-3.4356,4.0432,-.1091;-.8165,3.1796,-.2079;-2.4068,4.9624,-.2411;-1.0889,4.5368,-.2838;2.2911,-2.1729,-1.1635;1.0972,2.1445,.7223;.5968,2.1281,2.0189;2.3037,1.5171,.4301;1.3105,1.4752,3.0147;3.0042,.8728,1.4346;2.5124,.8441,2.7337;-4.6864,-.7613,-.5419;-5.5945,-.6009,.965;-3.8972,-3.927,1.1781;-5.4643,-3.1219,1.1636;-4.5128,-3.2243,-.3112;-3.2092,-2.4332,3.1433;-4.816,-1.7277,3.0382;-3.4062,-.6807,3.0226;-1.3689,-1.1414,2.4024;-2.9803,-2.1652,-1.4329;-4.5181,1.362,-1.0054;-5.1921,2.1672,.4088;.8365,-.8876,1.4088;-.7638,-1.9082,-2.4253;-1.6032,1.1931,-.036;-4.4617,4.3874,-.0618;-2.6303,6.0194,-.2975;-.275,5.2432,-.38;-.3386,2.6152,2.2591;2.6786,1.5303,-.5845;.9173,1.4677,4.023;3.938,.3812,1.1949;3.0611,.3373,3.5159; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3609.0342149199 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.920e-06 Time for diagonalization 0.729 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.690 sec Total time needed 1.435 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.951,-1.4884,-1.8787;1.8823,-3.1967,-1.9223;2.5167,-2.6745,.0546;-3.9063,.5923,.8037;1.4078,-1.1695,-1.1534;.4868,2.7793,-.3136;-3.772,-1.7599,1.1501;-4.5776,-.605,.5424;-2.3626,-1.6863,.5746;-4.4478,-3.0804,.7675;-3.7911,-1.6382,2.6746;-1.2603,-1.3345,1.3453;-2.1528,-1.8978,-.788;-4.2831,1.6858,.0203;.0031,-1.1927,.791;-.9007,-1.761,-1.3625;.1688,-1.401,-.563;-3.1583,2.6829,-.0383;-1.8385,2.2493,-.0884;-3.4356,4.0432,-.1091;-.8165,3.1796,-.2079;-2.4068,4.9624,-.2411;-1.0889,4.5368,-.2838;2.2911,-2.1729,-1.1635;1.0972,2.1445,.7223;.5968,2.1281,2.0189;2.3037,1.5171,.4301;1.3105,1.4752,3.0147;3.0042,.8728,1.4346;2.5124,.8441,2.7337;-4.6864,-.7613,-.5419;-5.5945,-.6009,.965;-3.8972,-3.927,1.1781;-5.4643,-3.1219,1.1636;-4.5128,-3.2243,-.3112;-3.2092,-2.4332,3.1433;-4.816,-1.7277,3.0382;-3.4062,-.6807,3.0226;-1.3689,-1.1414,2.4024;-2.9803,-2.1652,-1.4329;-4.5181,1.362,-1.0054;-5.1921,2.1672,.4088;.8365,-.8876,1.4088;-.7638,-1.9082,-2.4253;-1.6032,1.1931,-.036;-4.4617,4.3874,-.0618;-2.6303,6.0194,-.2975;-.275,5.2432,-.38;-.3386,2.6152,2.2591;2.6786,1.5303,-.5845;.9173,1.4677,4.023;3.938,.3812,1.1949;3.0611,.3373,3.5159; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.951,-1.4884,-1.8787;1.8823,-3.1967,-1.9223;2.5167,-2.6745,.0546;-3.9063,.5923,.8037;1.4078,-1.1695,-1.1534;.4868,2.7793,-.3136;-3.772,-1.7599,1.1501;-4.5776,-.605,.5424;-2.3626,-1.6863,.5746;-4.4478,-3.0804,.7675;-3.7911,-1.6382,2.6746;-1.2603,-1.3345,1.3453;-2.1528,-1.8978,-.788;-4.2831,1.6858,.0203;.0031,-1.1927,.791;-.9007,-1.761,-1.3625;.1688,-1.401,-.563;-3.1583,2.6829,-.0383;-1.8385,2.2493,-.0884;-3.4356,4.0432,-.1091;-.8165,3.1796,-.2079;-2.4068,4.9624,-.2411;-1.0889,4.5368,-.2838;2.2911,-2.1729,-1.1635;1.0972,2.1445,.7223;.5968,2.1281,2.0189;2.3037,1.5171,.4301;1.3105,1.4752,3.0147;3.0042,.8728,1.4346;2.5124,.8441,2.7337;-4.6864,-.7613,-.5419;-5.5945,-.6009,.965;-3.8972,-3.927,1.1781;-5.4643,-3.1219,1.1636;-4.5128,-3.2243,-.3112;-3.2092,-2.4332,3.1433;-4.816,-1.7277,3.0382;-3.4062,-.6807,3.0226;-1.3689,-1.1414,2.4024;-2.9803,-2.1652,-1.4329;-4.5181,1.362,-1.0054;-5.1921,2.1672,.4088;.8365,-.8876,1.4088;-.7638,-1.9082,-2.4253;-1.6032,1.1931,-.036;-4.4617,4.3874,-.0618;-2.6303,6.0194,-.2975;-.275,5.2432,-.38;-.3386,2.6152,2.2591;2.6786,1.5303,-.5845;.9173,1.4677,4.023;3.938,.3812,1.1949;3.0611,.3373,3.5159; 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157.8070 158.1177 158.5006 158.6475 158.7755 159.4107 159.7192 159.8576 160.0028 160.8252 160.9994 161.2597 161.9388 163.1546 163.5489 163.9504 164.5443 164.8598 165.9236 166.6192 168.8289 170.1125 170.5488 170.6470 170.8616 171.7185 172.7852 172.9336 173.5554 175.7309 175.7733 176.7803 177.0430 178.7411 181.9291 183.6906 185.4752 186.2395 186.7747 187.9679 188.4409 188.7303 188.8199 188.8696 189.0376 189.7313 190.2250 191.3372 191.5042 192.0162 192.1608 193.6046 195.2775 195.9397 196.3361 196.6094 198.5868 200.1834 200.3390 201.8097 203.0352 205.3429 205.5235 206.2572 206.8842 207.4550 208.2606 209.8662 228.7452 230.3068 231.8757 232.8999 239.8007 242.9693 244.5810 245.7563 247.4126 248.1332 619.4705 622.3574 624.0308 625.9912 628.6493 632.0754 633.1785 634.0586 634.4193 634.8105 635.2068 635.8918 636.1327 636.7945 637.2854 637.7016 639.0016 639.8141 642.8637 647.8356 651.1001 657.2361 657.6351 658.7442 1210.7844 1213.0185 1216.7032 1558.9057 1562.4356 0.0000000 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.048570 -0.155498 -0.155804 -0.312799 -0.285375 -0.296353 0.312691 -0.066674 -0.039593 -0.294039 -0.356330 -0.124741 -0.152390 0.051440 -0.168284 -0.173435 0.218864 -0.016660 -0.069346 -0.143826 0.167267 -0.120855 -0.152613 0.427061 0.296436 -0.168207 -0.216567 -0.155412 -0.089370 -0.148290 0.082046 0.088390 0.107248 0.093686 0.089448 0.106064 0.089579 0.105266 0.110266 0.105791 0.078586 0.074885 0.139090 0.124010 0.075763 0.106007 0.124053 0.124705 0.124598 0.120309 0.123708 0.120491 0.123284 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0486 9.1555 9.1558 8.3128 8.2854 8.2964 5.6873 6.0667 6.0396 6.2940 6.3563 6.1247 6.1524 5.9486 6.1683 6.1734 5.7811 6.0167 6.0693 6.1438 5.8327 6.1209 6.1526 5.5729 5.7036 6.1682 6.2166 6.1554 6.0894 6.1483 0.9180 0.9116 0.8928 0.9063 0.9106 0.8939 0.9104 0.8947 0.8897 0.8942 0.9214 0.9251 0.8609 0.8760 0.9242 0.8940 0.8759 0.8753 0.8754 0.8797 0.8763 0.8795 0.8767 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0486 -0.1555 -0.1558 -0.3128 -0.2854 -0.2964 0.3127 -0.0667 -0.0396 -0.2940 -0.3563 -0.1247 -0.1524 0.0514 -0.1683 -0.1734 0.2189 -0.0167 -0.0693 -0.1438 0.1673 -0.1209 -0.1526 0.4271 0.2964 -0.1682 -0.2166 -0.1554 -0.0894 -0.1483 0.0820 0.0884 0.1072 0.0937 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