Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7261,-.2357,.5431;.336,.2761,-.1409;1.8202,-1.6893,-.0829;2.8763,.5377,-.2304;1.7737,-.0758,1.9968;-3.8249,.4061,-.3557;-2.1018,-.9918,-.6115;-.4245,1.3177,.2691;.2843,2.528,.7802;-1.7566,1.2575,.1518;.9046,-2.7126,.3191;3.0532,.4621,-1.6396;-2.5231,.0949,-.3105;-4.7106,-.6175,-.776;.7961,2.313,1.7191;-.4182,3.3394,.9525;1.0367,2.871,.0678;-2.3202,2.1373,.4277;.8953,-2.8242,1.4036;1.2567,-3.6376,-.1296;-.1004,-2.4924,-.0367;2.1345,.6995,-2.1787;3.3966,-.527,-1.9415;3.8121,1.1959,-1.8998;-4.4932,-.9505,-1.7913;-5.7067,-.184,-.7452;-4.6734,-1.4829,-.1138; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1141.2494583038 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 5.457e-05 Time for diagonalization 0.140 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.211 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7261,-.2357,.5431;.336,.2761,-.1409;1.8202,-1.6893,-.0829;2.8763,.5377,-.2304;1.7737,-.0758,1.9968;-3.8249,.4061,-.3557;-2.1018,-.9918,-.6115;-.4245,1.3177,.2691;.2843,2.528,.7802;-1.7566,1.2575,.1518;.9046,-2.7126,.3191;3.0532,.4621,-1.6396;-2.5231,.0949,-.3105;-4.7106,-.6175,-.776;.7961,2.313,1.7191;-.4182,3.3394,.9525;1.0367,2.871,.0678;-2.3202,2.1373,.4277;.8953,-2.8242,1.4036;1.2567,-3.6376,-.1296;-.1004,-2.4924,-.0367;2.1345,.6995,-2.1787;3.3966,-.527,-1.9415;3.8121,1.1959,-1.8998;-4.4932,-.9505,-1.7913;-5.7067,-.184,-.7452;-4.6734,-1.4829,-.1138; 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 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7261,-.2357,.5431;.336,.2761,-.1409;1.8202,-1.6893,-.0829;2.8763,.5377,-.2304;1.7737,-.0758,1.9968;-3.8249,.4061,-.3557;-2.1018,-.9918,-.6115;-.4245,1.3177,.2691;.2843,2.528,.7802;-1.7566,1.2575,.1518;.9046,-2.7126,.3191;3.0532,.4621,-1.6396;-2.5231,.0949,-.3105;-4.7106,-.6175,-.776;.7961,2.313,1.7191;-.4182,3.3394,.9525;1.0367,2.871,.0678;-2.3202,2.1373,.4277;.8953,-2.8242,1.4036;1.2567,-3.6376,-.1296;-.1004,-2.4924,-.0367;2.1345,.6995,-2.1787;3.3966,-.527,-1.9415;3.8121,1.1959,-1.8998;-4.4932,-.9505,-1.7913;-5.7067,-.184,-.7452;-4.6734,-1.4829,-.1138; -1067.47470489 1141.24945830 -2208.72416319 -3733.95123795 1525.22707476 -2131.17119843 1063.69649354 2.00355196 59.000006145056 59.000006145056 118.000012290112 -82.903613366283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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143.3547 143.7759 143.9061 144.0808 144.1941 144.2636 144.4924 145.1219 145.5204 145.7328 145.8093 146.0840 146.2782 146.2911 146.6861 147.2390 147.6419 148.1321 148.2306 148.5683 148.7012 149.0708 149.4765 149.5466 150.0452 150.6861 151.1781 151.5882 151.8618 152.2618 152.4677 152.9684 153.2599 153.6501 153.7254 154.0585 154.2771 154.9549 155.0764 155.6358 155.6880 156.1864 156.3037 156.6091 158.1278 158.3128 160.9611 161.2735 162.0960 163.7041 164.2456 165.6121 166.1960 167.6797 168.2277 168.4374 169.4993 170.1574 171.5175 172.3525 172.9017 174.4322 176.1739 176.2076 176.9209 178.0850 178.8623 179.1533 180.8469 181.5914 181.9463 182.2301 182.6601 183.7309 185.4409 185.8031 186.0093 186.2553 186.8243 188.0943 190.0708 190.9911 191.5721 191.6912 192.0336 192.4374 193.4443 194.3065 196.3840 197.5034 198.1592 199.2553 199.8847 200.8814 202.6430 204.1704 205.1790 206.4239 228.9296 232.5491 239.3515 470.5626 621.2774 636.0322 641.9375 642.3746 642.6141 646.0109 646.2458 1194.8193 1198.9558 1201.1662 1202.0220 1206.3170 1207.5387 -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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.860748 -0.292294 -0.325538 -0.323872 -0.498665 -0.270412 -0.396707 0.213687 -0.210553 -0.257698 -0.137254 -0.128894 0.430566 -0.128781 0.126482 0.086979 0.102188 0.103640 0.115617 0.109750 0.144119 0.109542 0.119437 0.118560 0.106386 0.116599 0.106370 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.1393 8.2923 8.3255 8.3239 8.4987 8.2704 8.3967 5.7863 6.2106 6.2577 6.1373 6.1289 5.5694 6.1288 0.8735 0.9130 0.8978 0.8964 0.8844 0.8903 0.8559 0.8905 0.8806 0.8814 0.8936 0.8834 0.8936 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 0.8607 -0.2923 -0.3255 -0.3239 -0.4987 -0.2704 -0.3967 0.2137 -0.2106 -0.2577 -0.1373 -0.1289 0.4306 -0.1288 0.1265 0.0870 0.1022 0.1036 0.1156 0.1097 0.1441 0.1095 0.1194 0.1186 0.1064 0.1166 0.1064 5.6305 2.1143 2.1157 2.1022 2.1274 2.1087 2.0915 3.8962 3.9057 3.7788 3.8440 3.8725 4.2192 3.9020 1.0157 1.0102 1.0032 1.0275 0.9932 0.9910 0.9910 0.9909 0.9947 0.9887 0.9958 0.9935 0.9967 5.6305 2.1143 2.1157 2.1022 2.1274 2.1087 2.0915 3.8962 3.9057 3.7788 3.8440 3.8725 4.2192 3.9020 1.0157 1.0102 1.0032 1.0275 0.9932 0.9910 0.9910 0.9909 0.9947 0.9887 0.9958 0.9935 0.9967 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 1.0136 1.2136 1.1956 2.0646 1.0616 0.8773 0.8863 1.1567 0.9016 1.9303 0.9857 1.7196 0.9682 0.9890 0.9703 1.0661 0.9907 0.9783 0.9815 0.9689 0.9747 0.9805 0.9802 0.9805 0.9840 0.9809 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.010770202 -1067.485475092427 -5.69255 5.28810 -0.40445 0.79228 -0.49882 0.29346 -4.84703 3.70047 -1.14655 1.25072 3.17907