Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 27 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1179,.1516,-.379;.8522,.0497,1.5319;1.9676,.5011,-.1559;2.112,-.9107,-.8911;3.4435,.6888,.4383;-3.8103,.0627,.9484;1.4337,1.6103,-.9675;-1.3791,-.3408,-.0818;-.7943,.5886,.962;-3.6162,-1.3197,-1.3495;-3.7502,-2.5714,-.5061;2.7442,-.9732,-2.1684;3.7848,1.9201,1.067;-1.3477,-1.3737,.2653;-.8491,-.2615,-1.0321;-.7278,1.6135,.6004;-1.4153,.5799,1.8582;-4.5773,-1.0481,-1.7898;-2.9033,-1.4304,-2.1695;-4.3832,-2.3852,.3594;-4.2055,-3.3679,-1.094;-2.7887,-2.9381,-.1502;3.8145,-.7791,-2.0887;2.3024,-.264,-2.8689;2.5974,-1.9833,-2.5425;3.1854,2.0824,1.9646;3.6479,2.7638,.3909;4.8317,1.8508,1.3495; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1272.5518007679 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 1.765e-04 Time for diagonalization 0.145 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.220 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1179,.1516,-.379;.8522,.0497,1.5319;1.9676,.5011,-.1559;2.112,-.9107,-.8911;3.4435,.6888,.4383;-3.8103,.0627,.9484;1.4337,1.6103,-.9675;-1.3791,-.3408,-.0818;-.7943,.5886,.962;-3.6162,-1.3197,-1.3495;-3.7502,-2.5714,-.5061;2.7442,-.9732,-2.1684;3.7848,1.9201,1.067;-1.3477,-1.3737,.2653;-.8491,-.2615,-1.0321;-.7278,1.6135,.6004;-1.4153,.5799,1.8582;-4.5773,-1.0481,-1.7898;-2.9033,-1.4304,-2.1695;-4.3832,-2.3852,.3594;-4.2055,-3.3679,-1.094;-2.7887,-2.9381,-.1502;3.8145,-.7791,-2.0887;2.3024,-.264,-2.8689;2.5974,-1.9833,-2.5425;3.1854,2.0824,1.9646;3.6479,2.7638,.3909;4.8317,1.8508,1.3495; 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 4 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1179,.1516,-.379;.8522,.0497,1.5319;1.9676,.5011,-.1559;2.112,-.9107,-.8911;3.4435,.6888,.4383;-3.8103,.0627,.9484;1.4337,1.6103,-.9675;-1.3791,-.3408,-.0818;-.7943,.5886,.962;-3.6162,-1.3197,-1.3495;-3.7502,-2.5714,-.5061;2.7442,-.9732,-2.1684;3.7848,1.9201,1.067;-1.3477,-1.3737,.2653;-.8491,-.2615,-1.0321;-.7278,1.6135,.6004;-1.4153,.5799,1.8582;-4.5773,-1.0481,-1.7898;-2.9033,-1.4304,-2.1695;-4.3832,-2.3852,.3594;-4.2055,-3.3679,-1.094;-2.7887,-2.9381,-.1502;3.8145,-.7791,-2.0887;2.3024,-.264,-2.8689;2.5974,-1.9833,-2.5425;3.1854,2.0824,1.9646;3.6479,2.7638,.3909;4.8317,1.8508,1.3495; -1676.47843127 1272.55180077 -2949.03023204 -4840.05141696 1891.02118493 -3348.41750043 1671.93906916 2.00271503 65.000001683647 65.000001683647 130.000003367293 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177.0130 177.3977 180.1635 182.5216 182.8896 183.7584 184.7337 184.9822 186.4613 186.9501 187.8994 188.3807 188.5762 189.0919 189.5807 189.8135 190.2796 191.2005 191.3828 191.8818 192.4880 193.2855 195.1711 197.0354 197.5795 198.4193 199.8883 201.5970 209.7819 214.3216 230.7988 237.2826 247.1626 252.7320 256.4356 260.0389 260.3597 264.6133 458.4905 529.0833 565.6195 632.8192 633.7593 636.9798 641.9761 642.1640 645.7850 1189.9444 1193.4616 1200.2954 1201.5297 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.464193 -0.159403 0.780858 -0.325005 -0.341377 -0.572804 -0.522411 -0.198601 -0.123942 -0.146607 -0.259451 -0.134393 -0.121747 0.114382 0.105403 0.130965 0.139667 0.113268 0.088604 0.111112 0.092792 0.076547 0.114905 0.118067 0.116528 0.100848 0.120855 0.116744 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 15.5358 16.1594 14.2191 8.3250 8.3414 8.5728 8.5224 6.1986 6.1239 6.1466 6.2595 6.1344 6.1217 0.8856 0.8946 0.8690 0.8603 0.8867 0.9114 0.8889 0.9072 0.9235 0.8851 0.8819 0.8835 0.8992 0.8791 0.8833 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 0.4642 -0.1594 0.7809 -0.3250 -0.3414 -0.5728 -0.5224 -0.1986 -0.1239 -0.1466 -0.2595 -0.1344 -0.1217 0.1144 0.1054 0.1310 0.1397 0.1133 0.0886 0.1111 0.0928 0.0765 0.1149 0.1181 0.1165 0.1008 0.1209 0.1167 3.6086 2.2820 5.5352 2.0827 2.1037 1.8333 2.0810 3.9222 3.8773 3.8936 3.9379 3.8751 3.8729 1.0209 1.0390 1.0272 1.0292 1.0052 1.0217 1.0213 1.0023 1.0029 0.9920 0.9943 0.9887 0.9972 0.9947 0.9907 3.6086 2.2820 5.5352 2.0827 2.1037 1.8333 2.0810 3.9222 3.8773 3.8936 3.9379 3.8751 3.8729 1.0209 1.0390 1.0272 1.0292 1.0052 1.0217 1.0213 1.0023 1.0029 0.9920 0.9943 0.9887 0.9972 0.9947 0.9907 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