Orca 6.1.1 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 17s13p8d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 3 4 2 1 2 2 2 5 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1844,-1.9822,1.4454;-2.2087,-1.0357,1.6717;-1.808,-.1641,.6561;-2.415,-.2646,-.5866;-3.4046,-1.2115,-.8313;-3.7932,-2.0799,.188;-3.501,-2.661,2.2281;-1.7428,-.9763,2.6507;-2.1264,.396,-1.399;-3.8601,-1.2613,-1.8107;-.6843,.8049,.9396;-.1932,2.4828,-.8497;-2.0044,2.8287,.5856;-.4875,3.6422,-1.54;.6391,1.8411,-1.1029;-2.3382,3.9961,-.0581;-2.5681,2.4315,1.42;-1.569,4.4126,-1.141;.1346,3.9286,-2.3778;-3.1908,4.5672,.2851;-1.8138,5.3286,-1.6661;.7092,.2866,.6639;1.79,.8766,1.3186;.9408,-.7536,-.2298;3.0855,.4496,1.0763;1.6215,1.6776,2.0329;2.2354,-1.1901,-.4811;.109,-1.2415,-.7238;3.3,-.5833,.1704;3.9234,.9038,1.5903;2.4162,-2.004,-1.172;-.9437,2.0995,.1916;-4.7371,-3.0303,.0645;-.7301,1.0996,1.9903;-5.3832,-3.1826,-1.1937;-6.0918,-3.9981,-1.068;-5.9212,-2.2708,-1.4705;-4.6625,-3.4421,-1.9749;5.052,-1.1736,-.1622; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1274 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OMe_4Br_Par_Step1 HFTyp RHF Charge 1 Mult 1 NEL 180 Dim 937 ENuc 2030.7181131150 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1274 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OMe_4Br_Par_Step1 HFTyp RHF Charge 1 Mult 1 NEL 180 Dim 937 ENuc 2030.6649033309 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 wb97x-d3bj TightOpt def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 xyzfile base "BhP_4OMe_4Br_Par_Step1" 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1862,-1.982,1.4457;-2.2095,-1.0363,1.6718;-1.8076,-.1655,.6559;-2.4142,-.2663,-.5871;-3.4049,-1.2121,-.8314;-3.7948,-2.0796,.1881;-3.5035,-2.6596,2.2282;-1.7443,-.9769,2.6505;-2.125,.3931,-1.3992;-3.8599,-1.262,-1.8104;-.6839,.8038,.9395;-.1929,2.482,-.8497;-2.0045,2.8273,.5853;-.4872,3.6417,-1.5396;.6391,1.841,-1.1025;-2.3384,3.9947,-.0583;-2.5678,2.4302,1.4192;-1.5692,4.4115,-1.141;.1347,3.9283,-2.3767;-3.1909,4.5651,.2845;-1.8139,5.327,-1.6657;.71,.2859,.6643;1.7904,.8768,1.3191;.9425,-.7544,-.2291;3.0863,.4513,1.0763;1.6214,1.677,2.0331;2.2375,-1.1894,-.4808;.1118,-1.2431,-.7226;3.3017,-.5811,.17;3.9233,.9064,1.5894;2.419,-2.0025,-1.1714;-.9436,2.0983,.1914;-4.7396,-3.029,.0646;-.7299,1.0985,1.9896;-5.3853,-3.1806,-1.1936;-6.0943,-3.9949,-1.0684;-5.922,-2.269,-1.4705;-4.6651,-3.4405,-1.9741;5.0544,-1.1681,-.1646; 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1875,-1.9812,1.4462;-2.2104,-1.0359,1.6723;-1.8075,-.1659,.6562;-2.4134,-.2671,-.5871;-3.4044,-1.2126,-.8315;-3.7953,-2.0793,.1883;-3.5055,-2.6582,2.229;-1.7458,-.9762,2.6513;-2.1232,.3916,-1.3995;-3.8588,-1.2628,-1.8108;-.6837,.8034,.9399;-.1926,2.4817,-.8492;-2.0047,2.8267,.5854;-.487,3.6414,-1.5392;.6395,1.8408,-1.1018;-2.3387,3.994,-.0584;-2.5681,2.4295,1.4192;-1.5692,4.411,-1.1409;.1351,3.9281,-2.3761;-3.1914,4.5642,.2841;-1.814,5.3264,-1.6656;.7102,.2857,.6644;1.7906,.8769,1.319;.9428,-.7544,-.2292;3.0866,.4518,1.0758;1.6216,1.6768,2.0334;2.2378,-1.189,-.4813;.112,-1.2433,-.7223;3.302,-.5803,.1692;3.9236,.907,1.5888;2.4193,-2.002,-1.1719;-.9435,2.0979,.1916;-4.7406,-3.0282,.0647;-.7296,1.0982,1.9899;-5.3856,-3.1801,-1.1938;-6.0949,-3.9941,-1.0687;-5.9218,-2.2685,-1.4714;-4.665,-3.4405,-1.9738;5.0548,-1.1664,-.1665; 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1899,-1.9794,1.4473;-2.2123,-1.0345,1.6733;-1.8074,-.1662,.6565;-2.4117,-.2687,-.5874;-3.4032,-1.2137,-.8319;-3.7962,-2.0786,.1887;-3.5094,-2.6549,2.2306;-1.749,-.974,2.6528;-2.1199,.3886,-1.4004;-3.8562,-1.265,-1.8117;-.6835,.803,.9402;-.1927,2.4815,-.849;-2.0047,2.8262,.5859;-.4872,3.6413,-1.5387;.6393,1.8406,-1.1018;-2.3388,3.9936,-.0576;-2.5678,2.4288,1.4198;-1.5694,4.4108,-1.1401;.1347,3.9282,-2.3757;-3.1914,4.5637,.2851;-1.8143,5.3263,-1.6647;.7104,.2854,.6644;1.7909,.8766,1.3189;.943,-.7544,-.2296;3.0869,.452,1.0751;1.6218,1.6761,2.0338;2.2381,-1.1886,-.4822;.1122,-1.2436,-.7225;3.3023,-.5796,.1679;3.924,.9071,1.588;2.4196,-2.0014,-1.1731;-.9435,2.0975,.1919;-4.742,-3.027,.065;-.7291,1.0979,1.9901;-5.3853,-3.1801,-1.1942;-6.0953,-3.9935,-1.0691;-5.9206,-2.2685,-1.4738;-4.6639,-3.4419,-1.9729;5.0552,-1.1647,-.1691; 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0.8456 6.0249 0.8488 0.8491 6.9157 8.2298 0.8281 6.1507 0.8663 0.8936 0.8912 34.9745 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 35.0000 -0.1502 -0.1804 -0.0353 -0.1614 -0.1715 0.2308 0.1405 0.1304 0.1209 0.1220 0.1230 0.0283 0.0483 -0.1419 0.1714 -0.1293 0.1654 -0.0355 0.1713 0.1705 0.1773 -0.0867 -0.2173 -0.1056 -0.0870 0.1338 -0.1134 0.1544 -0.0249 0.1512 0.1509 0.0843 -0.2298 0.1719 -0.1507 0.1337 0.1064 0.1088 0.0255 4.0314 4.0873 3.5541 3.9331 3.9399 4.0158 1.0130 1.0053 1.0059 1.0158 3.6591 3.9373 3.9182 3.9819 1.0001 3.9775 0.9956 3.9608 0.9911 0.9917 0.9850 3.6681 4.0648 3.9102 3.9265 1.0065 3.9689 0.9953 4.0973 0.9981 0.9995 3.4870 2.1755 0.9665 3.8846 0.9950 0.9848 0.9849 1.2590 4.0314 4.0873 3.5541 3.9331 3.9399 4.0158 1.0130 1.0053 1.0059 1.0158 3.6591 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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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br -0.150150 -0.180380 -0.035292 -0.161405 -0.171523 0.230837 0.140536 0.130417 0.120917 0.122039 0.123007 0.028269 0.048333 -0.141947 0.171382 -0.129281 0.165415 -0.035507 0.171286 0.170539 0.177259 -0.086720 -0.217283 -0.105636 -0.087001 0.133798 -0.113406 0.154390 -0.024892 0.151170 0.150858 0.084280 -0.229795 0.171865 -0.150726 0.133698 0.106363 0.108830 0.025456 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 88 89 90 91 92 93 94 95 96 97 98 99 100 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.019048 0.008936 -0.108780 -0.012042 -0.014248 -0.197288 0.032774 0.030442 0.021519 0.020185 -0.037995 0.031013 0.030610 0.027714 0.042988 0.030369 0.047356 0.077694 0.043163 0.043607 0.046198 -0.093741 0.004873 0.015530 -0.016125 0.027993 -0.015680 0.032514 -0.342347 0.030539 0.030488 0.387898 0.299902 0.051952 -0.034944 0.017272 0.005239 0.005973 0.409399 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 6.1498 6.1806 6.0346 6.1629 6.1712 5.7695 0.8595 0.8696 0.8786 0.8780 5.8769 5.9716 5.9515 6.1420 0.8287 6.1292 0.8347 6.0354 0.8288 0.8296 0.8228 6.0857 6.2174 6.1064 6.0868 0.8662 6.1133 0.8455 6.0248 0.8488 0.8492 6.9157 8.2298 0.8283 6.1508 0.8663 0.8935 0.8911 34.9745 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 35.0000 -0.1498 -0.1806 -0.0346 -0.1629 -0.1712 0.2305 0.1405 0.1304 0.1214 0.1220 0.1231 0.0284 0.0485 -0.1420 0.1713 -0.1292 0.1653 -0.0354 0.1712 0.1704 0.1772 -0.0857 -0.2174 -0.1064 -0.0868 0.1338 -0.1133 0.1545 -0.0248 0.1512 0.1508 0.0843 -0.2298 0.1717 -0.1508 0.1337 0.1065 0.1089 0.0255 4.0309 4.0871 3.5548 3.9345 3.9401 4.0163 1.0131 1.0054 1.0057 1.0158 3.6597 3.9375 3.9183 3.9820 1.0002 3.9776 0.9957 3.9608 0.9912 0.9918 0.9850 3.6702 4.0649 3.9114 3.9268 1.0066 3.9694 0.9954 4.0976 0.9982 0.9997 3.4868 2.1755 0.9668 3.8847 0.9951 0.9848 0.9849 1.2590 4.0309 4.0871 3.5548 3.9345 3.9401 4.0163 1.0131 1.0054 1.0057 1.0158 3.6597 3.9375 3.9183 3.9820 1.0002 3.9776 0.9957 3.9608 0.9912 0.9918 0.9850 3.6702 4.0649 3.9114 3.9268 1.0066 3.9694 0.9954 4.0976 0.9982 0.9997 3.4868 2.1755 0.9668 3.8847 0.9951 0.9848 0.9849 1.2590 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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3s2p1d 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 3 4 2 1 2 2 2 5 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1925,-1.9772,1.4483;-2.2143,-1.0329,1.6743;-1.8071,-.1666,.6568;-2.41,-.2703,-.5879;-3.4019,-1.2147,-.8323;-3.7971,-2.0778,.1891;-3.5135,-2.6513,2.2323;-1.7524,-.9714,2.6543;-2.1165,.3856,-1.4013;-3.8537,-1.267,-1.8126;-.6831,.8024,.9403;-.1923,2.4818,-.8482;-2.0051,2.8251,.5861;-.4871,3.6418,-1.5376;.6401,1.8413,-1.1008;-2.3394,3.9926,-.0572;-2.5683,2.4271,1.4196;-1.5698,4.4106,-1.1392;.1351,3.9292,-2.3742;-3.1925,4.5621,.2853;-1.815,5.3261,-1.6636;.7108,.2851,.6641;1.7913,.8764,1.3183;.9434,-.7546,-.23;3.0874,.4523,1.074;1.6223,1.6758,2.0334;2.2385,-1.1884,-.4832;.1127,-1.2441,-.7227;3.3028,-.5791,.1665;3.9245,.9076,1.5866;2.4201,-2.0012,-1.1742;-.9434,2.0971,.1922;-4.7437,-3.0255,.0655;-.7284,1.0972,1.9903;-5.3853,-3.1799,-1.1944;-6.0962,-3.9925,-1.0691;-5.9193,-2.2684,-1.4763;-4.663,-3.4437,-1.9717;5.0558,-1.1635,-.1713; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1274 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OMe_4Br_Par_Step2 HFTyp RHF Charge 1 Mult 1 NEL 180 Dim 937 ENuc 2030.6649033309 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 wb97x-d3bj Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 CHELPG xyzfile 1 1 base "BhP_4OMe_4Br_Par_Step2" %chelpg grid 0.1 rmax 3.0 dipole true 0.00 0.00 0.00 0.00 0.00 0.00 25.66 29.61 32.71 41.05 56.30 58.89 100.40 135.99 155.73 183.71 188.56 223.23 253.96 267.34 297.35 317.29 333.60 367.59 409.31 414.07 422.52 430.36 468.73 487.04 526.98 549.23 585.05 639.73 648.84 655.22 662.02 705.91 708.76 754.29 755.69 792.06 819.10 835.78 849.31 861.09 876.78 888.59 895.67 904.46 919.80 983.64 1011.47 1012.22 1014.14 1030.76 1039.29 1041.13 1048.56 1070.53 1075.72 1089.32 1093.61 1129.45 1138.83 1146.71 1152.93 1166.86 1182.26 1192.45 1211.20 1214.55 1216.85 1226.67 1232.71 1247.54 1286.39 1298.44 1310.33 1332.61 1348.46 1353.78 1372.74 1382.59 1403.04 1461.39 1482.57 1489.42 1507.62 1512.19 1533.49 1549.94 1554.35 1581.27 1655.74 1660.97 1668.44 1682.10 1699.99 1714.79 3050.40 3108.51 3121.95 3187.12 3187.90 3188.50 3194.36 3220.88 3227.77 3232.20 3233.52 3236.15 3241.77 3246.84 3247.03 3254.13 3262.15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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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 1.5625 1.3705 0.9554 1.4018 0.9596 1.3021 0.8284 1.4641 0.9700 1.3497 0.9530 1.1941 0.8964 0.8030 1.0211 1.4473 0.9628 1.3144 1.4850 0.9614 1.2869 1.4338 0.9581 1.3987 0.9569 0.9470 1.3769 1.3364 1.5028 0.9653 1.4597 0.9557 1.3696 0.9495 1.4091 0.9492 1.1673 0.9205 0.9854 0.9774 0.9778 0 1 0 5 0 6 1 2 1 7 2 3 2 10 3 4 3 8 4 5 4 9 5 32 10 21 10 31 10 33 11 13 11 14 11 31 12 15 12 16 12 31 13 17 13 18 15 17 15 19 17 20 21 22 21 23 22 24 22 25 23 26 23 27 24 28 24 29 26 28 26 30 28 38 32 34 34 35 34 36 34 37 -0.103169572 -3438.779490002794 -74.160929549 71.088906266 -3.072023283 15.185823203 -11.535468816 3.650354387 -0.986532433 0.291021628 -0.695510805 SCF 4.821426084 12.255091178 298.15 1.00 355.25 -3438.77949000 0.31846188 0.01586639 0.00141627 0.00141627 -3438.44232919 0.01869893 0.31846188 0.33716081 -3438.44232919 0.00094421 -3438.44138498 0.00000000 0.02812876 0.01705396 0.02066658 0.06584930 -3438.44138498 -0.06584930 -3438.50723428 0.27225572 Orca 6.1.1 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 17s13p8d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 3 4 2 1 2 2 2 5 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1925,-1.9772,1.4483;-2.2143,-1.0329,1.6743;-1.8071,-.1666,.6568;-2.41,-.2703,-.5879;-3.4019,-1.2147,-.8323;-3.7971,-2.0778,.1891;-3.5135,-2.6513,2.2323;-1.7524,-.9714,2.6543;-2.1165,.3856,-1.4013;-3.8537,-1.267,-1.8126;-.6831,.8024,.9403;-.1923,2.4818,-.8482;-2.0051,2.8251,.5861;-.4871,3.6418,-1.5376;.6401,1.8413,-1.1008;-2.3394,3.9926,-.0572;-2.5683,2.4271,1.4196;-1.5698,4.4106,-1.1392;.1351,3.9292,-2.3742;-3.1925,4.5621,.2853;-1.815,5.3261,-1.6636;.7108,.2851,.6641;1.7913,.8764,1.3183;.9434,-.7546,-.23;3.0874,.4523,1.074;1.6223,1.6758,2.0334;2.2385,-1.1884,-.4832;.1127,-1.2441,-.7227;3.3028,-.5791,.1665;3.9245,.9076,1.5866;2.4201,-2.0012,-1.1742;-.9434,2.0971,.1922;-4.7437,-3.0255,.0655;-.7284,1.0972,1.9903;-5.3853,-3.1799,-1.1944;-6.0962,-3.9925,-1.0691;-5.9193,-2.2684,-1.4763;-4.663,-3.4437,-1.9717;5.0558,-1.1635,-.1713; Method Hartree-Fock(GTOs) IntName BhP_4OMe_4Br_Par_Step3 HFTyp RHF Charge 1 Mult 1 NEL 180 Dim 937 ENuc 2030.6649033309 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 DLPNO-CCSD(T) def2-TZVPP def2-TZVPPD/C VeryTightSCF xyzfile 1 1 base "BhP_4OMe_4Br_Par_Step3" 338.1133999999999 AuxInfo=1/0/N:35,18,14,16,23,24,2,4,25,27,1,5,12,13,22,3,29,6,11,39,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39nC3C3C3C3C3C3HHHHCC3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHNOHCHHHBr/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s11;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s11s12s13;s6;s11;s33;s35;s35;s35;s29;/rC:-3.1925,-1.9772,1.4483;-2.2143,-1.0329,1.6743;-1.8071,-.1666,.6568;-2.41,-.2703,-.5879;-3.4019,-1.2147,-.8323;-3.7971,-2.0778,.1891;-3.5135,-2.6513,2.2323;-1.7524,-.9714,2.6543;-2.1165,.3856,-1.4013;-3.8537,-1.267,-1.8126;-.6831,.8024,.9403;-.1923,2.4818,-.8482;-2.0051,2.8251,.5861;-.4871,3.6418,-1.5376;.6401,1.8413,-1.1008;-2.3394,3.9926,-.0572;-2.5683,2.4271,1.4196;-1.5698,4.4106,-1.1392;.1351,3.9292,-2.3742;-3.1925,4.5621,.2853;-1.815,5.3261,-1.6636;.7108,.2851,.6641;1.7913,.8764,1.3183;.9434,-.7546,-.23;3.0874,.4523,1.074;1.6223,1.6758,2.0334;2.2385,-1.1884,-.4832;.1127,-1.2441,-.7227;3.3028,-.5791,.1665;3.9245,.9076,1.5866;2.4201,-2.0012,-1.1742;-.9434,2.0971,.1922;-4.7437,-3.0255,.0655;-.7284,1.0972,1.9903;-5.3853,-3.1799,-1.1944;-6.0962,-3.9925,-1.0691;-5.9193,-2.2684,-1.4763;-4.663,-3.4437,-1.9717;5.0558,-1.1635,-.1713; -3431.21336216888130 2030.66490333087177 -5461.87826549975307 -8766.00226631199803 3304.12400081224496 -6861.52994664495691 3430.31658447607560 2.00026142709302 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 88 89 90 91 92 93 94 95 96 97 98 99 100 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13336.6309 -1775.6587 -1594.8476 -1594.8069 -1594.8052 -562.7475 -430.5848 -312.0016 -311.9964 -311.3592 -311.0847 -310.4634 -310.4596 -310.4309 -310.2990 -309.4198 -309.3898 -309.2179 -309.1252 -309.1145 -309.0482 -309.0333 -308.9923 -308.9437 -308.5959 -308.4531 -270.1413 -205.1702 -204.9741 -204.9696 -89.3305 -89.2291 -89.2189 -88.9746 -88.9741 -41.1456 -40.9355 -35.5916 -34.9225 -34.5185 -33.4454 -32.8517 -31.5167 -31.1643 -30.9550 -30.0986 -29.1389 -28.6351 -28.3663 -27.5958 -26.2125 -25.9860 -25.1722 -24.9722 -24.2224 -23.3917 -22.7313 -22.6717 -21.9685 -21.9365 -21.6481 -21.3066 -20.7682 -20.5786 -20.4936 -20.4017 -20.1861 -19.4920 -19.4163 -19.1576 -19.0512 -18.9760 -18.6115 -18.3239 -17.6071 -17.4600 -17.1410 -16.9926 -16.8269 -16.2964 -15.9436 -15.7156 -15.3720 -14.6596 -14.3512 -13.7518 -12.6619 -12.4671 -12.0038 -11.4387 -2.4542 -1.4126 -0.5001 -0.0751 0.2829 0.3168 0.5760 0.9571 1.1583 1.3855 1.4998 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br -0.142697 -0.184221 0.020027 -0.143170 -0.176286 0.314132 0.124206 0.110507 0.099720 0.105188 0.184695 0.127040 0.134608 -0.172584 0.157051 -0.150689 0.146865 0.031466 0.144829 0.144209 0.153796 -0.010967 -0.257755 -0.093872 -0.054810 0.112867 -0.092612 0.133913 -0.009573 0.132468 0.131820 -0.045533 -0.357473 0.164241 -0.021473 0.108538 0.074808 0.076971 -0.020248 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 0.018114 0.014361 -0.107826 -0.004840 -0.016922 -0.168316 0.031365 0.029515 0.020706 0.018707 -0.024378 0.051407 0.049416 0.014735 0.043340 0.018493 0.047812 0.095526 0.039231 0.039799 0.046920 -0.090030 0.006783 0.017453 -0.016332 0.026667 -0.016114 0.030670 -0.334539 0.029280 0.029227 0.360942 0.244660 0.047932 -0.010375 0.014799 0.002769 0.003432 0.395609 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 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H N O H C H H H Br 6.1427 6.1842 5.9800 6.1432 6.1763 5.6859 0.8758 0.8895 0.9003 0.8948 5.8153 5.8730 5.8654 6.1726 0.8429 6.1507 0.8531 5.9685 0.8552 0.8558 0.8462 6.0110 6.2578 6.0939 6.0548 0.8871 6.0926 0.8661 6.0096 0.8675 0.8682 7.0455 8.3575 0.8358 6.0215 0.8915 0.9252 0.9230 35.0202 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 35.0000 -0.1427 -0.1842 0.0200 -0.1432 -0.1763 0.3141 0.1242 0.1105 0.0997 0.1052 0.1847 0.1270 0.1346 -0.1726 0.1571 -0.1507 0.1469 0.0315 0.1448 0.1442 0.1538 -0.0110 -0.2578 -0.0939 -0.0548 0.1129 -0.0926 0.1339 -0.0096 0.1325 0.1318 -0.0455 -0.3575 0.1642 -0.0215 0.1085 0.0748 0.0770 -0.0202 4.0076 4.0902 3.5421 3.9368 3.9411 4.0109 1.0180 1.0131 1.0106 1.0181 3.5909 3.9406 3.9275 4.0016 1.0056 3.9960 1.0036 3.9574 1.0025 1.0026 0.9928 3.6568 4.0866 3.9031 3.8889 1.0149 3.9396 1.0007 4.1106 1.0031 1.0053 3.4281 1.9724 0.9654 3.8735 1.0010 0.9908 0.9912 1.1682 4.0076 4.0902 3.5421 3.9368 3.9411 4.0109 1.0180 1.0131 1.0106 1.0181 3.5909 3.9406 3.9275 4.0016 1.0056 3.9960 1.0036 3.9574 1.0025 1.0026 0.9928 3.6568 4.0866 3.9031 3.8889 1.0149 3.9396 1.0007 4.1106 1.0031 1.0053 3.4281 1.9724 0.9654 3.8735 1.0010 0.9908 0.9912 1.1682 -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 1.5652 1.3939 0.9658 1.4334 0.9601 1.3549 0.8031 1.4520 0.9800 1.4208 0.9710 1.1084 0.8967 0.7891 1.0450 1.4711 0.9768 1.3226 1.5149 0.9765 1.2852 1.4465 0.9759 1.4037 0.9752 0.9591 1.4199 1.3674 1.5073 0.9685 1.4520 0.9696 1.3893 0.9625 1.4400 0.9621 1.1410 0.8759 1.0004 0.9969 0.9972 0 1 0 5 0 6 1 2 1 7 2 3 2 10 3 4 3 8 4 5 4 9 5 32 10 21 10 31 10 33 11 13 11 14 11 31 12 15 12 16 12 31 13 17 13 18 15 17 15 19 17 20 21 22 21 23 22 24 22 25 23 26 23 27 24 28 24 29 26 28 26 30 28 38 32 34 34 35 34 36 34 37 -3431.213362168 -3434.968617780 0.010395636 DLPNO BASED -0.181895510 -3.937151122 -3434.968617780 -3435.150513290 -3435.150513290109 -74.160929549 71.061190232 -3.099739318 15.185823203 -11.388933446 3.796889757 -0.986532433 0.279393032 -0.707139400 SCF 4.952252195 12.587624724