Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 53 O O O O N 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 H H 1 1 1 1 2 3 3 3 3 3 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.1723,3.1647,-1.0738;-1.1391,-1.6001,.223;-2.5719,-.2466,1.2771;3.4515,1.0157,.0738;.9468,-3.9583,1.2408;-3.3842,.7393,-1.4621;-4.2644,-.4527,-1.3261;-2.7717,-.6051,-1.085;-3.4009,1.8891,-.5032;-2.2019,2.6603,-.1677;-5.2574,-.5743,-.1964;-4.7604,-1.0834,-2.6074;-2.1993,-.7686,.2604;-2.134,3.3577,1.1654;-.8605,2.3182,-.7609;-.3982,-1.7261,1.4306;.5273,-.5501,1.6313;.3485,-2.9804,1.3086;1.5834,-.358,.7473;.2902,.3532,2.6553;2.4174,.7397,.907;1.1251,1.4527,2.7984;2.1874,1.6487,1.9354;4.0679,.0092,-.6208;4.551,-1.1253,.0185;4.2475,.1848,-1.9836;5.2093,-2.0922,-.7242;4.9203,-.7846,-2.7127;5.3974,-1.9272,-2.0893;-3.159,1.0442,-2.4792;-2.2182,-1.1159,-1.864;-4.198,1.8707,.2382;-4.9176,-.1474,.7422;-6.1879,-.0766,-.475;-5.4901,-1.6245,-.0132;-4.963,-2.1464,-2.4677;-4.0387,-.9865,-3.4192;-5.6863,-.6058,-2.9319;-3.1271,3.585,1.5518;-1.5804,4.2952,1.0867;-1.6225,2.7253,1.8913;-.2761,3.2261,-.9212;-.942,1.8033,-1.7168;-.2914,1.6841,-.0801;-1.0698,-1.8189,2.2898;1.7551,-1.0645,-.056;-.5451,.2093,3.327;.9472,2.1631,3.5946;2.8441,2.5013,2.0471;4.4142,-1.256,1.0845;3.868,1.0779,-2.4624;5.5803,-2.979,-.2283;5.0637,-.6463,-3.7762;5.9145,-2.685,-2.662; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2766.8401248937 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 6.337e-06 Time for diagonalization 0.348 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.686 sec 8 8 8 8 7 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 1 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.1723,3.1647,-1.0738;-1.1391,-1.6001,.223;-2.5719,-.2466,1.2771;3.4515,1.0157,.0738;.9468,-3.9583,1.2408;-3.3842,.7393,-1.4621;-4.2644,-.4527,-1.3261;-2.7717,-.6051,-1.085;-3.4009,1.8891,-.5032;-2.2019,2.6603,-.1677;-5.2574,-.5743,-.1964;-4.7604,-1.0834,-2.6074;-2.1993,-.7686,.2604;-2.134,3.3577,1.1654;-.8605,2.3182,-.7609;-.3982,-1.7261,1.4306;.5273,-.5501,1.6313;.3485,-2.9804,1.3086;1.5834,-.358,.7473;.2902,.3532,2.6553;2.4174,.7397,.907;1.1251,1.4527,2.7984;2.1874,1.6487,1.9354;4.0679,.0092,-.6208;4.551,-1.1253,.0185;4.2475,.1848,-1.9836;5.2093,-2.0922,-.7242;4.9203,-.7846,-2.7127;5.3974,-1.9272,-2.0893;-3.159,1.0442,-2.4792;-2.2182,-1.1159,-1.864;-4.198,1.8707,.2382;-4.9176,-.1474,.7422;-6.1879,-.0766,-.475;-5.4901,-1.6245,-.0132;-4.963,-2.1464,-2.4677;-4.0387,-.9865,-3.4192;-5.6863,-.6058,-2.9319;-3.1271,3.585,1.5518;-1.5804,4.2952,1.0867;-1.6225,2.7253,1.8913;-.2761,3.2261,-.9212;-.942,1.8033,-1.7168;-.2914,1.6841,-.0801;-1.0698,-1.8189,2.2898;1.7551,-1.0645,-.056;-.5451,.2093,3.327;.9472,2.1631,3.5946;2.8441,2.5013,2.0471;4.4142,-1.256,1.0845;3.868,1.0779,-2.4624;5.5803,-2.979,-.2283;5.0637,-.6463,-3.7762;5.9145,-2.685,-2.662; 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.1723,3.1647,-1.0738;-1.1391,-1.6001,.223;-2.5719,-.2466,1.2771;3.4515,1.0157,.0738;.9468,-3.9583,1.2408;-3.3842,.7393,-1.4621;-4.2644,-.4527,-1.3261;-2.7717,-.6051,-1.085;-3.4009,1.8891,-.5032;-2.2019,2.6603,-.1677;-5.2574,-.5743,-.1964;-4.7604,-1.0834,-2.6074;-2.1993,-.7686,.2604;-2.134,3.3577,1.1654;-.8605,2.3182,-.7609;-.3982,-1.7261,1.4306;.5273,-.5501,1.6313;.3485,-2.9804,1.3086;1.5834,-.358,.7473;.2902,.3532,2.6553;2.4174,.7397,.907;1.1251,1.4527,2.7984;2.1874,1.6487,1.9354;4.0679,.0092,-.6208;4.551,-1.1253,.0185;4.2475,.1848,-1.9836;5.2093,-2.0922,-.7242;4.9203,-.7846,-2.7127;5.3974,-1.9272,-2.0893;-3.159,1.0442,-2.4792;-2.2182,-1.1159,-1.864;-4.198,1.8707,.2382;-4.9176,-.1474,.7422;-6.1879,-.0766,-.475;-5.4901,-1.6245,-.0132;-4.963,-2.1464,-2.4677;-4.0387,-.9865,-3.4192;-5.6863,-.6058,-2.9319;-3.1271,3.585,1.5518;-1.5804,4.2952,1.0867;-1.6225,2.7253,1.8913;-.2761,3.2261,-.9212;-.942,1.8033,-1.7168;-.2914,1.6841,-.0801;-1.0698,-1.8189,2.2898;1.7551,-1.0645,-.056;-.5451,.2093,3.327;.9472,2.1631,3.5946;2.8441,2.5013,2.0471;4.4142,-1.256,1.0845;3.868,1.0779,-2.4624;5.5803,-2.979,-.2283;5.0637,-.6463,-3.7762;5.9145,-2.685,-2.662; 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174.1103 174.5207 176.3584 177.3356 178.9771 180.4150 181.2006 182.8835 185.2899 186.4296 186.8159 186.9968 187.3742 189.7498 190.0920 191.4903 191.9341 192.6403 193.2458 193.7732 195.6395 195.7335 197.2536 199.6438 202.1834 202.8360 205.1040 206.7067 207.2114 618.5362 623.1872 624.7277 626.1936 630.7269 631.8121 632.2187 632.6821 634.1186 634.6390 635.2074 635.5016 636.6221 636.9130 637.5520 640.4428 642.2458 643.4934 647.3207 647.8564 650.6621 651.6153 657.2683 658.1295 877.0200 1203.0654 1207.6993 1213.9635 1215.4071 -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 53 O O O O N 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 H H -0.380108 -0.260471 -0.388549 -0.296951 -0.002270 -0.115633 0.092406 -0.090801 0.114712 0.215517 -0.281961 -0.236879 0.321013 -0.240559 -0.212427 0.347890 0.011363 -0.269035 -0.183158 -0.160647 0.235911 -0.100468 -0.199584 0.243256 -0.171352 -0.205025 -0.099952 -0.093384 -0.139660 0.099625 0.084604 0.087173 0.099517 0.098044 0.089838 0.092452 0.074573 0.092858 0.083037 0.088674 0.077108 0.100332 0.091972 0.013776 0.119581 0.129430 0.120232 0.132219 0.129631 0.133271 0.125379 0.130025 0.126326 0.127132 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 O O O O N 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 H H 8.3801 8.2605 8.3885 8.2970 7.0023 6.1156 5.9076 6.0908 5.8853 5.7845 6.2820 6.2369 5.6790 6.2406 6.2124 5.6521 5.9886 6.2690 6.1832 6.1606 5.7641 6.1005 6.1996 5.7567 6.1714 6.2050 6.1000 6.0934 6.1397 0.9004 0.9154 0.9128 0.9005 0.9020 0.9102 0.9075 0.9254 0.9071 0.9170 0.9113 0.9229 0.8997 0.9080 0.9862 0.8804 0.8706 0.8798 0.8678 0.8704 0.8667 0.8746 0.8700 0.8737 0.8729 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 -0.3801 -0.2605 -0.3885 -0.2970 -0.0023 -0.1156 0.0924 -0.0908 0.1147 0.2155 -0.2820 -0.2369 0.3210 -0.2406 -0.2124 0.3479 0.0114 -0.2690 -0.1832 -0.1606 0.2359 -0.1005 -0.1996 0.2433 -0.1714 -0.2050 -0.1000 -0.0934 -0.1397 0.0996 0.0846 0.0872 0.0995 0.0980 0.0898 0.0925 0.0746 0.0929 0.0830 0.0887 0.0771 0.1003 0.0920 0.0138 0.1196 0.1294 0.1202 0.1322 0.1296 0.1333 0.1254 0.1300 0.1263 0.1271 2.0381 2.1366 2.0997 2.1145 3.1200 3.8259 3.7840 3.8554 4.0039 3.8551 3.9145 3.8992 4.1639 3.9356 3.9287 3.8308 3.6193 4.0297 3.9142 3.9306 3.8241 3.9145 4.0151 3.7985 3.9667 4.0471 3.9460 3.9321 3.9614 1.0211 1.0320 1.0014 1.0201 0.9983 1.0033 1.0044 1.0075 1.0040 1.0161 1.0061 1.0102 1.0103 1.0107 1.0344 1.0193 1.0188 1.0192 0.9983 1.0119 1.0039 1.0133 0.9996 0.9991 1.0002 2.0381 2.1366 2.0997 2.1145 3.1200 3.8259 3.7840 3.8554 4.0039 3.8551 3.9145 3.8992 4.1639 3.9356 3.9287 3.8308 3.6193 4.0297 3.9142 3.9306 3.8241 3.9145 4.0151 3.7985 3.9667 4.0471 3.9460 3.9321 3.9614 1.0211 1.0320 1.0014 1.0201 0.9983 1.0033 1.0044 1.0075 1.0040 1.0161 1.0061 1.0102 1.0103 1.0107 1.0344 1.0193 1.0188 1.0192 0.9983 1.0119 1.0039 1.0133 0.9996 0.9991 1.0002 -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 0.0000 0.0000 0.9927 0.9273 1.1328 0.8750 1.8906 1.0114 0.9289 3.0621 0.9557 0.8694 0.9116 1.0168 0.8933 0.9402 0.9402 1.0064 1.0312 1.0407 0.9886 0.9422 0.9247 0.9943 0.9917 0.9884 0.9946 0.9826 0.9932 0.9921 0.9954 0.9787 0.9976 1.0014 0.9793 0.9022 0.9227 0.9988 1.3478 1.3648 1.3824 0.9528 1.4146 0.9820 1.3980 1.4543 0.9873 0.9747 1.3694 1.4274 1.4402 0.9667 1.4363 0.9713 1.4291 0.9700 1.4296 0.9738 0.9759 0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53 -0.031170616 -1285.333720828804 -18.81211 18.67068 -0.14143 8.79331 -8.52460 0.26871 -7.27177 7.13223 -0.13953 0.33418 0.84942