Orca 4.2.1 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 O N N N 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 1 2 2 2 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 4 190.13719999999995 AuxInfo=1/0/N:12,13,14,15,8,6,5,9,7,10,11,3,2,4,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.2,15.1/rA:34nO1NN2NCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s1s2s7;s2s3s4;s8;s9;s4;s4;s5;s5;s6;s6;s8;s8;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.5093,2.2947,.5376;1.3686,1.1286,.0849;1.4579,-1.1877,.0408;3.3529,.0416,-.4337;-2.0742,-.1075,.9201;-2.9683,.0067,-.3157;-.6145,-.0837,.5839;-4.453,-.0252,.0208;.1436,-1.2038,.3763;.0082,1.201,.4187;2.0422,-.0332,-.0973;-5.3403,.0636,-1.2123;-.4444,-2.5779,.5122;4.1227,-1.1609,-.6564;4.0191,1.3092,-.597;-2.3231,-1.0221,1.4645;-2.3005,.7198,1.5967;-2.7331,-.8058,-1.0117;-2.7308,.9363,-.8401;-4.6823,-.9437,.5706;-4.6861,.799,.7014;1.8162,2.0253,-.0297;-5.1512,-.7662,-1.8955;-5.1596,.9879,-1.7632;-6.3982,.0386,-.9495;-.7341,-2.7813,1.5447;.2827,-3.3274,.2103;-1.3393,-2.6952,-.0997;4.5203,-1.1827,-1.6733;4.9587,-1.2224,.0435;3.4855,-2.0264,-.5134;5.0533,1.1266,-.8768;3.5781,1.9181,-1.3923;4.0387,1.8976,.3254; 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 Number of auxiliary basis functions 944 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 731 ENuc 1024.3773521341 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.713e-05 Time for diagonalization 0.160 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.277 sec 8 7 7 7 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 1 190.13719999999995 AuxInfo=1/0/N:12,13,14,15,8,6,5,9,7,10,11,3,2,4,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.2,15.1/rA:34nO1NN2NCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s1s2s7;s2s3s4;s8;s9;s4;s4;s5;s5;s6;s6;s8;s8;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.5093,2.2947,.5376;1.3686,1.1286,.0849;1.4579,-1.1877,.0408;3.3529,.0416,-.4337;-2.0742,-.1075,.9201;-2.9683,.0067,-.3157;-.6145,-.0837,.5839;-4.453,-.0252,.0208;.1436,-1.2038,.3763;.0082,1.201,.4187;2.0422,-.0332,-.0973;-5.3403,.0636,-1.2123;-.4444,-2.5779,.5122;4.1227,-1.1609,-.6564;4.0191,1.3092,-.597;-2.3231,-1.0221,1.4645;-2.3005,.7198,1.5967;-2.7331,-.8058,-1.0117;-2.7308,.9363,-.8401;-4.6823,-.9437,.5706;-4.6861,.799,.7014;1.8162,2.0253,-.0297;-5.1512,-.7662,-1.8955;-5.1596,.9879,-1.7632;-6.3982,.0386,-.9495;-.7341,-2.7813,1.5447;.2827,-3.3274,.2103;-1.3393,-2.6952,-.0997;4.5203,-1.1827,-1.6733;4.9587,-1.2224,.0435;3.4855,-2.0264,-.5134;5.0533,1.1266,-.8768;3.5781,1.9181,-1.3923;4.0387,1.8976,.3254; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 190.13719999999995 AuxInfo=1/0/N:12,13,14,15,8,6,5,9,7,10,11,3,2,4,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.2,15.1/rA:34nO1NN2NCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s1s2s7;s2s3s4;s8;s9;s4;s4;s5;s5;s6;s6;s8;s8;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.5093,2.2947,.5376;1.3686,1.1286,.0849;1.4579,-1.1877,.0408;3.3529,.0416,-.4337;-2.0742,-.1075,.9201;-2.9683,.0067,-.3157;-.6145,-.0837,.5839;-4.453,-.0252,.0208;.1436,-1.2038,.3763;.0082,1.201,.4187;2.0422,-.0332,-.0973;-5.3403,.0636,-1.2123;-.4444,-2.5779,.5122;4.1227,-1.1609,-.6564;4.0191,1.3092,-.597;-2.3231,-1.0221,1.4645;-2.3005,.7198,1.5967;-2.7331,-.8058,-1.0117;-2.7308,.9363,-.8401;-4.6823,-.9437,.5706;-4.6861,.799,.7014;1.8162,2.0253,-.0297;-5.1512,-.7662,-1.8955;-5.1596,.9879,-1.7632;-6.3982,.0386,-.9495;-.7341,-2.7813,1.5447;.2827,-3.3274,.2103;-1.3393,-2.6952,-.0997;4.5203,-1.1827,-1.6733;4.9587,-1.2224,.0435;3.4855,-2.0264,-.5134;5.0533,1.1266,-.8768;3.5781,1.9181,-1.3923;4.0387,1.8976,.3254; -670.19002561 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102.0592 102.1995 102.5407 102.7089 102.9787 103.3027 103.4595 103.6116 103.7296 104.5167 104.6476 104.8929 105.3924 105.8143 105.9530 106.0602 106.5317 106.7254 106.8660 107.1186 107.3709 107.4285 107.5715 108.0712 108.3295 108.5141 108.7264 109.0866 109.1996 109.4681 109.6900 109.8048 109.8930 110.1921 110.3670 110.5131 110.5731 110.6138 111.0748 111.1533 111.4107 111.7553 111.8141 112.2942 112.4869 112.7402 112.9105 113.2226 113.4498 113.5723 113.6225 114.0212 114.2750 114.4679 114.5666 114.7493 114.8743 115.3089 115.4290 115.5421 115.7346 115.9400 115.9799 116.0667 116.4872 116.7834 116.9915 117.1243 117.2757 117.6911 118.0119 118.3833 118.4985 118.7505 118.9861 119.2515 119.4752 119.5644 119.8179 119.9197 120.1216 120.4479 120.7053 121.2184 121.3834 121.6170 121.9471 122.0363 122.5664 122.8364 123.0846 123.3729 124.0623 124.4697 124.6616 124.9498 125.1022 125.7602 126.0399 126.4125 126.9227 127.3753 127.6211 128.1718 128.4083 128.7974 129.1508 129.4456 130.0181 130.1681 130.4819 130.7562 130.9913 131.3595 131.6662 131.9167 132.1006 132.4964 132.6760 132.9829 133.4915 133.9595 134.0584 134.6203 135.0024 135.5466 135.9264 136.1158 136.4000 136.6832 137.6005 137.6954 137.8239 138.0189 138.0823 138.4415 138.4925 139.3218 139.7718 139.8102 140.0221 140.3293 140.7846 140.9241 141.0240 141.2438 141.4772 141.9137 142.1447 142.6567 142.9206 143.0900 143.6567 144.4729 144.5386 144.9961 145.1544 145.4297 145.6687 145.9439 146.0892 146.3873 146.6018 146.9840 147.3587 147.6944 147.9455 148.2104 148.6164 148.7254 148.7904 148.9398 149.1575 149.5125 149.9011 150.3904 150.5340 150.6753 150.8437 151.1817 151.5347 151.9892 152.2807 152.4120 152.5392 153.0053 153.2802 153.3752 153.5069 153.8921 154.0800 154.5951 154.8392 155.0303 155.1997 155.5247 156.0671 156.1088 156.5940 156.8396 156.9485 157.2678 157.5722 157.8720 158.1800 158.3309 158.7945 159.0322 159.1668 160.0955 160.3875 161.0223 161.3910 161.8632 161.9584 163.7224 164.5485 167.0050 168.0613 168.9582 171.8902 173.1422 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