Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0474,-.4279,.0781;-.7219,-.3448,-1.2683;-2.4231,-.3252,.2618;-.6118,-1.665,.6011;-.375,.6881,.7945;.6781,.9254,.569;-.5869,.7648,1.7802;.9959,3.4719,-1.7491;-4.1877,.9837,2.6517;-1.0431,.8306,3.2743;-2.0136,.6636,3.2418;1.9194,1.2403,.2843;1.9127,1.9722,-.3916;-.6699,.1172,3.7967;2.3573,.4817,-.1588;1.7891,2.9332,-1.7377;1.6499,2.23,-2.4118;-3.6177,.2255,2.7957;-3.4279,-.1232,1.9139;1.3843,.6953,-3.2007;2.0204,.1267,-2.7408;.5313,.3984,-2.8685;2.8824,-.823,-1.2466;2.3666,-1.6506,-1.0665;3.8106,-1.064,-1.2231;1.3953,-2.9525,-.7473;.9431,-3.257,-1.5367;.6886,-2.6011,-.1819; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.1357045436 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.797e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0474,-.4279,.0781;-.7219,-.3448,-1.2683;-2.4231,-.3252,.2618;-.6118,-1.665,.6011;-.375,.6881,.7945;.6781,.9254,.569;-.5869,.7648,1.7802;.9959,3.4719,-1.7491;-4.1877,.9837,2.6517;-1.0431,.8306,3.2743;-2.0136,.6636,3.2418;1.9194,1.2403,.2843;1.9127,1.9722,-.3916;-.6699,.1172,3.7967;2.3573,.4817,-.1588;1.7891,2.9332,-1.7377;1.6499,2.23,-2.4118;-3.6177,.2255,2.7957;-3.4279,-.1232,1.9139;1.3843,.6953,-3.2007;2.0204,.1267,-2.7408;.5313,.3984,-2.8685;2.8824,-.823,-1.2466;2.3666,-1.6506,-1.0665;3.8106,-1.064,-1.2231;1.3953,-2.9525,-.7473;.9431,-3.257,-1.5367;.6886,-2.6011,-.1819; -934.26463261 923.13570454 -1857.40033716 -3134.54736350 1277.14702634 -1862.91134883 928.64671622 2.00604957 56.000073087089 56.000073087089 112.000146174177 -59.254942063449 -5.082350070926 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7665 -681.6693 -681.6654 -530.9223 -530.9038 -530.8606 -530.8521 -530.7547 -530.6102 -530.2837 -530.2614 -192.2937 -35.7071 -34.4152 -34.3976 -31.4327 -31.1169 -31.0046 -30.7193 -30.5459 -30.4638 -30.2371 -29.9491 -17.7897 -17.5098 -16.9343 -16.8404 -16.7270 -16.5817 -16.5336 -16.2580 -16.1112 -15.9092 -15.3080 -15.0658 -13.9884 -13.4770 -13.2813 -13.0798 -12.7536 -12.6838 -12.4621 -12.3817 -12.3280 -12.0846 -11.9644 -11.6329 -11.5445 -11.1466 -10.7528 -10.6508 -10.6195 -10.5503 -10.3718 -10.1915 -9.9120 2.4963 2.9569 3.6099 3.9837 4.0238 4.8800 5.5240 5.9357 6.5669 6.7909 7.4870 7.9731 8.1589 8.2890 8.5799 8.8554 9.1973 9.4698 10.3566 10.8495 11.8113 12.7191 14.1879 14.8310 21.2929 22.2342 22.5109 22.8378 22.9367 23.4461 23.7266 24.0076 24.1508 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.731778 -0.386157 -0.382238 -0.401889 -0.813422 0.524936 0.510720 0.424217 0.431874 -0.862037 0.463081 -0.912011 0.470818 0.434000 0.465504 -0.863337 0.455363 -0.845901 0.463213 -0.865717 0.444361 0.439238 -0.884931 0.471124 0.435896 -0.858197 0.433876 0.475839 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2682 9.3862 9.3822 9.4019 8.8134 0.4751 0.4893 0.5758 0.5681 8.8620 0.5369 8.9120 0.5292 0.5660 0.5345 8.8633 0.5446 8.8459 0.5368 8.8657 0.5556 0.5608 8.8849 0.5289 0.5641 8.8582 0.5661 0.5242 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7318 -0.3862 -0.3822 -0.4019 -0.8134 0.5249 0.5107 0.4242 0.4319 -0.8620 0.4631 -0.9120 0.4708 0.4340 0.4655 -0.8633 0.4554 -0.8459 0.4632 -0.8657 0.4444 0.4392 -0.8849 0.4711 0.4359 -0.8582 0.4339 0.4758 3.6126 1.0202 1.0313 1.0134 1.8092 0.7347 0.7629 0.8012 0.7946 1.6931 0.8088 1.6646 0.8082 0.7929 0.8068 1.6773 0.8163 1.6954 0.7944 1.6779 0.8157 0.8079 1.6807 0.8026 0.7922 1.6934 0.7929 0.7900 3.6126 1.0202 1.0313 1.0134 1.8092 0.7347 0.7629 0.8012 0.7946 1.6931 0.8088 1.6646 0.8082 0.7929 0.8068 1.6773 0.8163 1.6954 0.7944 1.6779 0.8157 0.8079 1.6807 0.8026 0.7922 1.6934 0.7929 0.7900 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 0.9365 0.9213 0.8713 0.7857 0.1022 0.4168 0.5489 0.3102 0.2043 0.8002 0.7956 0.6518 0.7920 0.1565 0.6202 0.6653 0.1852 0.1369 0.6599 0.1556 0.7155 0.7235 0.7612 0.6244 0.7894 0.1756 0.7937 0.6834 0 1 0 2 0 3 0 4 3 27 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010974528 -934.177845177065 11.30842 -11.27424 0.03418 5.76255 -6.05339 -0.29084 0.17367 0.12520 0.29887 0.41843 1.06355 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0473,-.429,.0806;-.7213,-.3478,-1.2653;-2.423,-.3278,.2647;-.6098,-1.6644,.6047;-.3763,.6888,.7951;.6766,.9257,.5689;-.5875,.7662,1.7807;.9985,3.4728,-1.7492;-4.1875,.9864,2.6481;-1.0442,.83,3.2744;-2.0143,.6631,3.2415;1.9184,1.24,.2854;1.913,1.9718,-.3902;-.6715,.1161,3.7963;2.3565,.4816,-.1573;1.7903,2.9321,-1.7376;1.65,2.2301,-2.4131;-3.6189,.228,2.7954;-3.4276,-.1233,1.9152;1.3833,.6942,-3.2009;2.0205,.1252,-2.7426;.5309,.3974,-2.8672;2.883,-.8214,-1.2453;2.366,-1.6503,-1.0758;3.8107,-1.0632,-1.2223;1.3965,-2.9521,-.7498;.9425,-3.2556,-1.5394;.6915,-2.6007,-.1811; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.1934544597 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.795e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0473,-.429,.0806;-.7213,-.3478,-1.2653;-2.423,-.3278,.2647;-.6098,-1.6644,.6047;-.3763,.6888,.7951;.6766,.9257,.5689;-.5875,.7662,1.7807;.9985,3.4728,-1.7492;-4.1875,.9864,2.6481;-1.0442,.83,3.2744;-2.0143,.6631,3.2415;1.9184,1.24,.2854;1.913,1.9718,-.3902;-.6715,.1161,3.7963;2.3565,.4816,-.1573;1.7903,2.9321,-1.7376;1.65,2.2301,-2.4131;-3.6189,.228,2.7954;-3.4276,-.1233,1.9152;1.3833,.6942,-3.2009;2.0205,.1252,-2.7426;.5309,.3974,-2.8672;2.883,-.8214,-1.2453;2.366,-1.6503,-1.0758;3.8107,-1.0632,-1.2223;1.3965,-2.9521,-.7498;.9425,-3.2556,-1.5394;.6915,-2.6007,-.1811; -934.26465065 923.19345446 -1857.45810511 -3134.66562581 1277.20752069 -1862.91348130 928.64883065 2.00604730 56.000070894107 56.000070894107 112.000141788214 -59.255213656435 -5.082380403999 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14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010975430 -934.177850516880 11.30494 -11.26850 0.03644 5.77539 -6.06486 -0.28946 0.14095 0.14661 0.28756 0.40964 1.04123 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0465,-.4309,.0841;-.7202,-.3517,-1.2616;-2.4223,-.3321,.2687;-.6064,-1.6642,.6096;-.3776,.6895,.7962;.6751,.9262,.5698;-.5882,.7672,1.7819;1.0021,3.4739,-1.75;-4.187,.9902,2.6437;-1.0455,.8296,3.275;-2.0156,.6643,3.2417;1.9175,1.2389,.2857;1.9132,1.9708,-.3896;-.6743,.1143,3.7961;2.3549,.4805,-.1575;1.7926,2.9312,-1.7382;1.6505,2.2295,-2.4138;-3.6205,.2312,2.7947;-3.4278,-.1231,1.9161;1.3807,.6928,-3.2022;2.0203,.1257,-2.745;.5298,.396,-2.8647;2.883,-.8205,-1.2488;2.3679,-1.6488,-1.0721;3.8111,-1.0601,-1.2223;1.3971,-2.9518,-.7557;.9406,-3.2527,-1.5452;.6948,-2.6011,-.1825; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.2125208468 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.795e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730425 -0.385794 -0.382241 -0.401284 -0.813190 0.525026 0.510781 0.424180 0.431879 -0.862062 0.463130 -0.911997 0.470814 0.434035 0.465512 -0.863326 0.455231 -0.846039 0.463243 -0.865677 0.444372 0.439132 -0.884899 0.471023 0.435883 -0.858055 0.434099 0.475800 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2696 9.3858 9.3822 9.4013 8.8132 0.4750 0.4892 0.5758 0.5681 8.8621 0.5369 8.9120 0.5292 0.5660 0.5345 8.8633 0.5448 8.8460 0.5368 8.8657 0.5556 0.5609 8.8849 0.5290 0.5641 8.8581 0.5659 0.5242 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7304 -0.3858 -0.3822 -0.4013 -0.8132 0.5250 0.5108 0.4242 0.4319 -0.8621 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12 11 14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010976900 -934.177860070862 11.29685 -11.25660 0.04025 5.80117 -6.08363 -0.28247 0.11501 0.17791 0.29293 0.40892 1.03938 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0453,-.4332,.087;-.7199,-.3545,-1.259;-2.4214,-.3368,.2718;-.6027,-1.6649,.614;-.3787,.6898,.7978;.6739,.9266,.5714;-.5889,.7669,1.7836;1.0053,3.475,-1.7516;-4.1866,.9939,2.6405;-1.0464,.8299,3.2766;-2.0172,.6672,3.2426;1.9166,1.2388,.2858;1.9125,1.9702,-.3899;-.6771,.1127,3.7965;2.3537,.4801,-.1573;1.7949,2.931,-1.7393;1.6513,2.2284,-2.4133;-3.622,.2337,2.7938;-3.4289,-.1226,1.916;1.3788,.6923,-3.2025;2.0193,.1259,-2.7458;.5286,.395,-2.8637;2.884,-.8193,-1.2497;2.3689,-1.648,-1.0747;3.8123,-1.0587,-1.223;1.3977,-2.9513,-.7593;.9409,-3.2503,-1.5488;.6956,-2.6029,-.1856; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 923.1378140429 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.798e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730529 -0.385898 -0.382325 -0.401277 -0.813133 0.525058 0.510753 0.424150 0.431826 -0.862011 0.463094 -0.912043 0.470702 0.434100 0.465529 -0.863248 0.455144 -0.846050 0.463259 -0.865559 0.444336 0.439083 -0.884899 0.471006 0.435920 -0.857874 0.434079 0.475749 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2695 9.3859 9.3823 9.4013 8.8131 0.4749 0.4892 0.5759 0.5682 8.8620 0.5369 8.9120 0.5293 0.5659 0.5345 8.8632 0.5449 8.8460 0.5367 8.8656 0.5557 0.5609 8.8849 0.5290 0.5641 8.8579 0.5659 0.5243 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7305 -0.3859 -0.3823 -0.4013 -0.8131 0.5251 0.5108 0.4241 0.4318 -0.8620 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14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010976155 -934.177866547131 11.28472 -11.24547 0.03925 5.82266 -6.10447 -0.28181 0.08562 0.20236 0.28797 0.40483 1.02900 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0428,-.4401,.0954;-.7194,-.3635,-1.2515;-2.4199,-.3514,.2806;-.5922,-1.667,.6266;-.3822,.6899,.8017;.6697,.9261,.5746;-.5913,.7669,1.7882;1.0156,3.479,-1.7562;-4.1862,1.0061,2.629;-1.0496,.8301,3.2809;-2.0213,.6708,3.2448;1.9138,1.238,.2869;1.9118,1.9694,-.3886;-.6837,.1093,3.7983;2.3515,.4796,-.1565;1.8007,2.9286,-1.7415;1.653,2.227,-2.4151;-3.6271,.2434,2.7917;-3.4306,-.1204,1.9173;1.3733,.691,-3.2024;2.0164,.1251,-2.7491;.525,.3928,-2.8596;2.8863,-.8159,-1.2522;2.3724,-1.6463,-1.081;3.8152,-1.0533,-1.2248;1.4002,-2.951,-.771;.9391,-3.2414,-1.5607;.7018,-2.607,-.1916; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 922.9164720761 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.801e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730836 -0.386169 -0.382565 -0.401165 -0.813045 0.525207 0.510637 0.424045 0.431774 -0.861804 0.463026 -0.912119 0.470615 0.434153 0.465470 -0.863337 0.455164 -0.846057 0.463202 -0.865487 0.444305 0.438991 -0.884738 0.470891 0.435898 -0.857685 0.434294 0.475665 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2692 9.3862 9.3826 9.4012 8.8130 0.4748 0.4894 0.5760 0.5682 8.8618 0.5370 8.9121 0.5294 0.5658 0.5345 8.8633 0.5448 8.8461 0.5368 8.8655 0.5557 0.5610 8.8847 0.5291 0.5641 8.8577 0.5657 0.5243 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7308 -0.3862 -0.3826 -0.4012 -0.8130 0.5252 0.5106 0.4240 0.4318 -0.8618 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11 14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010973435 -934.177876893190 11.26045 -11.21760 0.04285 5.89551 -6.16677 -0.27126 0.00083 0.27219 0.27303 0.38725 0.98430 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.041,-.4475,.1032;-.7196,-.373,-1.2446;-2.4187,-.3667,.2895;-.5818,-1.6693,.6378;-.3856,.6889,.8052;.6652,.9253,.577;-.5939,.7667,1.7919;1.0269,3.4844,-1.7611;-4.1844,1.0187,2.6183;-1.0525,.8292,3.2843;-2.0252,.6761,3.2472;1.9106,1.2374,.2876;1.9098,1.9682,-.3884;-.6914,.1051,3.8006;2.349,.4793,-.1553;1.807,2.9269,-1.7439;1.6534,2.2244,-2.4153;-3.6313,.2536,2.7894;-3.433,-.1176,1.9186;1.3678,.6889,-3.2032;2.0136,.1256,-2.7505;.5214,.392,-2.8546;2.8887,-.8128,-1.2538;2.3764,-1.6449,-1.0876;3.8181,-1.0484,-1.2276;1.4036,-2.9514,-.7826;.9363,-3.231,-1.573;.71,-2.6113,-.1949; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 922.6859982908 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.805e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.731011 -0.386379 -0.382703 -0.400992 -0.813052 0.525329 0.510686 0.423952 0.431724 -0.861830 0.463048 -0.912207 0.470384 0.434305 0.465487 -0.863245 0.454856 -0.846146 0.463205 -0.865142 0.444197 0.438845 -0.884824 0.470740 0.436002 -0.856949 0.434318 0.475379 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2690 9.3864 9.3827 9.4010 8.8131 0.4747 0.4893 0.5760 0.5683 8.8618 0.5370 8.9122 0.5296 0.5657 0.5345 8.8632 0.5451 8.8461 0.5368 8.8651 0.5558 0.5612 8.8848 0.5293 0.5640 8.8569 0.5657 0.5246 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7310 -0.3864 -0.3827 -0.4010 -0.8131 0.5253 0.5107 0.4240 0.4317 -0.8618 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12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010971063 -934.177882474436 11.23616 -11.19439 0.04177 5.97863 -6.23280 -0.25416 -0.07414 0.33905 0.26491 0.36949 0.93916 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.041,-.4509,.1052;-.7208,-.3764,-1.2428;-2.4186,-.3729,.2928;-.5785,-1.671,.6401;-.3871,.687,.8061;.6628,.9242,.5775;-.5948,.7648,1.7929;1.0315,3.4873,-1.7639;-4.1834,1.0248,2.6143;-1.0535,.8287,3.2851;-2.0261,.6767,3.2476;1.9089,1.2372,.2878;1.9091,1.968,-.388;-.6936,.1044,3.8017;2.3486,.4795,-.1542;1.8087,2.926,-1.7442;1.6546,2.2245,-2.4166;-3.633,.2587,2.7889;-3.434,-.1157,1.9198;1.3657,.6892,-3.2012;2.012,.1248,-2.7504;.5196,.3915,-2.8526;2.8896,-.8117,-1.2542;2.3786,-1.6445,-1.0884;3.8192,-1.0462,-1.2304;1.4056,-2.9519,-.7864;.9352,-3.2255,-1.5773;.7141,-2.6136,-.195; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 922.6445035776 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.805e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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-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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730803 -0.386414 -0.382634 -0.400838 -0.812942 0.525403 0.510679 0.423942 0.431762 -0.861794 0.463062 -0.912335 0.470479 0.434293 0.465455 -0.863525 0.455059 -0.846159 0.463169 -0.865362 0.444229 0.438931 -0.884739 0.470657 0.435941 -0.856808 0.434393 0.475294 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2692 9.3864 9.3826 9.4008 8.8129 0.4746 0.4893 0.5761 0.5682 8.8618 0.5369 8.9123 0.5295 0.5657 0.5345 8.8635 0.5449 8.8462 0.5368 8.8654 0.5558 0.5611 8.8847 0.5293 0.5641 8.8568 0.5656 0.5247 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7308 -0.3864 -0.3826 -0.4008 -0.8129 0.5254 0.5107 0.4239 0.4318 -0.8618 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14 12 15 14 22 15 16 16 19 17 18 19 20 19 21 22 23 22 24 23 25 25 26 25 27 -0.010969919 -934.177883949803 11.23563 -11.19167 0.04396 6.01443 -6.26096 -0.24653 -0.09765 0.35639 0.25874 0.36008 0.91524 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,12,5,6;16;18;10;20;23;26/E:(2,3,4);;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;/rA:28nB4FFFO3H2HHHOHO3HHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;s6;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.041,-.4509,.1052;-.7208,-.3764,-1.2428;-2.4186,-.3729,.2928;-.5785,-1.671,.6401;-.3871,.687,.8061;.6628,.9242,.5775;-.5948,.7648,1.7929;1.0315,3.4873,-1.7639;-4.1834,1.0248,2.6143;-1.0535,.8287,3.2851;-2.0261,.6767,3.2476;1.9089,1.2372,.2878;1.9091,1.968,-.388;-.6936,.1044,3.8017;2.3486,.4795,-.1542;1.8087,2.926,-1.7442;1.6546,2.2245,-2.4166;-3.633,.2587,2.7889;-3.434,-.1157,1.9198;1.3657,.6892,-3.2012;2.012,.1248,-2.7504;.5196,.3915,-2.8526;2.8896,-.8117,-1.2542;2.3786,-1.6445,-1.0884;3.8192,-1.0462,-1.2304;1.4056,-2.9519,-.7864;.9352,-3.2255,-1.5773;.7141,-2.6136,-.195; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 922.6445035776 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.805e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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