Orca 5.0.2 RELEASE 1 2 3 4 17s13p8d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br O O O O 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 H H H H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1493 RIJ-COSX (HFX calculated with COS-X)) on IntName CYCLOBROMOBRIDGE_S_4 HFTyp RHF Charge 1 Mult 1 NEL 208 Dim 1153 ENuc 2769.2373178765 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.773e-06 Time for diagonalization 0.215 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.416 sec 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 1493 RIJ-COSX (HFX calculated with COS-X)) on IntName CYCLOBROMOBRIDGE_S_4 HFTyp RHF Charge 1 Mult 1 NEL 208 Dim 1153 ENuc 2786.0540136476 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.287e-06 Time for diagonalization 0.187 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.220 sec Total time needed 0.411 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 372.1048999999997 AuxInfo=1/0/N:19,20,16,14,17,15,23,10,13,21,18,11,8,6,24,22,9,12,7,1,4,5,3,2/E:(1,2)/CRV:15.3,16.3,22.1/rA:52BrOOOO1CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s6s9;s7;;s7s12;s8;s12s14;s11;s12s16;s11;s9;s9;s1s12;s2s3s18;s18;s4s5s23;s6;s8;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -3615.948525355243 -3615.951025032764 -3615.946193595468 -3615.951200152075 -3615.951207548642 -3615.951363301714 -3615.951299765291 -3615.951433044313 -3615.951434628948 -3615.951437079038 -3615.951437089516 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 Br O O O O 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 H H H H H 0.288677 0.396520 0.442905 0.413303 0.199261 -0.058194 -0.097960 -0.033561 -0.132381 0.041262 -0.032807 -0.153371 0.018171 -0.012527 0.003321 0.002445 -0.017329 -0.044802 0.014729 0.023465 -0.210863 -0.279572 0.015041 -0.364205 0.043797 0.033617 0.015598 0.017353 0.044824 0.034465 0.040650 0.025106 0.034310 0.029476 0.026362 0.026451 0.029924 0.025231 0.031155 0.061159 0.023301 0.012506 0.024128 0.023382 0.024752 0.015585 0.007582 0.015290 0.057076 0.052305 -0.045981 -0.150935 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 Br O O O O 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 H H H H H 35.0825 8.1753 8.2093 8.2117 8.3501 5.9998 5.5037 6.2502 5.6337 6.3361 6.1896 5.6335 6.4797 6.1951 6.2247 6.2040 6.3542 6.0874 6.2757 6.3130 6.2558 5.6078 6.1880 5.6020 0.9129 0.9213 0.9184 0.8970 0.8815 0.8805 0.8687 0.9120 0.8994 0.9013 0.8932 0.8758 0.8986 0.9010 0.8738 0.8568 0.9005 0.9302 0.8956 0.8986 0.8918 0.9098 0.8586 0.8402 0.8682 0.8743 0.7524 0.7246 35.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0825 -0.1753 -0.2093 -0.2117 -0.3501 0.0002 0.4963 -0.2502 0.3663 -0.3361 -0.1896 0.3665 -0.4797 -0.1951 -0.2247 -0.2040 -0.3542 -0.0874 -0.2757 -0.3130 -0.2558 0.3922 -0.1880 0.3980 0.0871 0.0787 0.0816 0.1030 0.1185 0.1195 0.1313 0.0880 0.1006 0.0987 0.1068 0.1242 0.1014 0.0990 0.1262 0.1432 0.0995 0.0698 0.1044 0.1014 0.1082 0.0902 0.1414 0.1598 0.1318 0.1257 0.2476 0.2754 1.1604 2.3073 2.3238 2.3160 2.1554 3.8122 3.5550 4.0230 3.5751 4.1115 4.0491 3.4212 4.1242 3.9353 3.9186 3.9378 3.9322 3.9035 3.9111 3.9493 4.0189 4.1849 3.9099 4.1681 1.0389 1.0278 1.0210 1.0215 1.0230 1.0120 1.0262 1.0056 1.0117 1.0083 1.0171 1.0097 1.0163 1.0119 1.0303 1.0091 1.0051 1.0046 1.0044 1.0030 1.0057 1.0045 0.9915 0.9867 1.0019 1.0252 1.0082 1.0769 1.1604 2.3073 2.3238 2.3160 2.1554 3.8122 3.5550 4.0230 3.5751 4.1115 4.0491 3.4212 4.1242 3.9353 3.9186 3.9378 3.9322 3.9035 3.9111 3.9493 4.0189 4.1849 3.9099 4.1681 1.0389 1.0278 1.0210 1.0215 1.0230 1.0120 1.0262 1.0056 1.0117 1.0083 1.0171 1.0097 1.0163 1.0119 1.0303 1.0091 1.0051 1.0046 1.0044 1.0030 1.0057 1.0045 0.9915 0.9867 1.0019 1.0252 1.0082 1.0769 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0470 0.6651 1.5170 1.5101 0.7576 1.3239 0.9430 1.7871 0.2585 0.9447 0.8892 0.9081 1.0001 0.9293 0.8798 0.9390 0.8936 1.0364 0.9082 0.8949 0.9051 1.0580 1.0002 0.9225 0.9359 1.0439 0.8406 0.8848 0.8243 0.9029 1.0241 1.0301 0.9032 1.0240 1.0113 1.0310 1.0040 0.9009 1.0044 1.0160 1.0392 1.0053 0.9996 0.9152 0.9690 0.9879 0.9928 0.9872 0.9909 0.9900 0.9920 0.9829 0.9864 0.9667 0.9664 0.9866 0 20 1 6 1 21 2 21 2 51 3 23 3 50 4 23 4 51 5 6 5 7 5 9 5 24 6 10 6 12 7 8 7 13 7 25 8 9 8 18 8 19 9 26 9 27 10 15 10 17 10 28 11 12 11 14 11 16 11 20 12 29 12 30 13 14 13 31 13 32 14 33 14 34 15 16 15 35 15 36 16 37 16 38 17 21 17 22 17 39 18 40 18 41 18 42 19 43 19 44 19 45 20 46 20 47 22 23 22 48 22 49 1.0000000 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 Br O O O O 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 H H H H H -0.082498 -0.175272 -0.209277 -0.211668 -0.350131 0.000236 0.496310 -0.250234 0.366287 -0.336141 -0.189594 0.366541 -0.479728 -0.195078 -0.224727 -0.203956 -0.354226 -0.087353 -0.275737 -0.312990 -0.255793 0.392166 -0.188034 0.397982 0.087129 0.078722 0.081628 0.103001 0.118472 0.119506 0.131266 0.088030 0.100593 0.098675 0.106828 0.124225 0.101364 0.099007 0.126171 0.143244 0.099521 0.069786 0.104372 0.101358 0.108176 0.090155 0.141430 0.159837 0.131772 0.125669 0.247579 0.275397 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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