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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.219,-1.5676,.2206;.3237,-2.7864,-.3903;-.9531,-.9138,-.2136;.1833,-1.6656,1.6181;1.4348,-.7507,-.1276;1.5995,.0829,.4468;1.5009,-.4328,-1.1195;.7571,-.2926,-2.9182;-.2337,-.2546,2.615;-2.3767,2.2253,2.1656;-3.2192,1.8715,2.4547;1.705,1.4505,1.0985;1.0847,1.4522,1.8418;-1.694,1.6693,2.5794;1.3317,2.0339,.4077;1.4541,.1977,-2.4359;1.1126,1.0892,-2.245;-.2927,.6109,3.0555;.0047,.4758,3.9574;-1.9434,1.9022,-.4933;-2.1484,2.1142,.4432;-1.8872,.9419,-.515;.4936,2.5439,-1.133;.5593,3.4457,-1.4524;-.4693,2.3756,-.9241;-.5214,-1.5221,-3.2844;-.0942,-2.367,-3.1204;-1.1284,-1.4269,-2.5449; 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 948.9588941512 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 1.962e-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 0.012 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 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.219,-1.5676,.2206;.3237,-2.7864,-.3903;-.9531,-.9138,-.2136;.1833,-1.6656,1.6181;1.4348,-.7507,-.1276;1.5995,.0829,.4468;1.5009,-.4328,-1.1195;.7571,-.2926,-2.9182;-.2337,-.2546,2.615;-2.3767,2.2253,2.1656;-3.2192,1.8715,2.4547;1.705,1.4505,1.0985;1.0847,1.4522,1.8418;-1.694,1.6693,2.5794;1.3317,2.0339,.4077;1.4541,.1977,-2.4359;1.1126,1.0892,-2.245;-.2927,.6109,3.0555;.0047,.4758,3.9574;-1.9434,1.9022,-.4933;-2.1484,2.1142,.4432;-1.8872,.9419,-.515;.4936,2.5439,-1.133;.5593,3.4457,-1.4524;-.4693,2.3756,-.9241;-.5214,-1.5221,-3.2844;-.0942,-2.367,-3.1204;-1.1284,-1.4269,-2.5449; -934.26715643 948.95889415 -1883.22605058 -3185.67404465 1302.44799407 -1862.89161362 928.62445719 2.00607641 56.000032100256 56.000032100256 112.000064200513 -59.249532088441 -5.081124180517 -64.330656268958 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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 0.736092 -0.354077 -0.411140 -0.393897 -0.798965 0.506505 0.510817 0.459639 0.481786 -0.860600 0.424678 -0.879356 0.445006 0.455924 0.456638 -0.886088 0.453227 -0.873932 0.442847 -0.889581 0.459678 0.437088 -0.890315 0.433352 0.469429 -0.824797 0.443517 0.446526 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 4.2639 9.3541 9.4111 9.3939 8.7990 0.4935 0.4892 0.5404 0.5182 8.8606 0.5753 8.8794 0.5550 0.5441 0.5434 8.8861 0.5468 8.8739 0.5572 8.8896 0.5403 0.5629 8.8903 0.5666 0.5306 8.8248 0.5565 0.5535 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 0.7361 -0.3541 -0.4111 -0.3939 -0.7990 0.5065 0.5108 0.4596 0.4818 -0.8606 0.4247 -0.8794 0.4450 0.4559 0.4566 -0.8861 0.4532 -0.8739 0.4428 -0.8896 0.4597 0.4371 -0.8903 0.4334 0.4694 -0.8248 0.4435 0.4465 3.6085 1.0591 0.9956 1.0222 1.8345 0.7687 0.7604 0.8106 0.7832 1.6704 0.8005 1.6879 0.8145 0.8085 0.8134 1.6884 0.8123 1.6890 0.7868 1.6604 0.8135 0.8126 1.6728 0.7947 0.8044 1.7186 0.7879 0.7945 3.6085 1.0591 0.9956 1.0222 1.8345 0.7687 0.7604 0.8106 0.7832 1.6704 0.8005 1.6879 0.8145 0.8085 0.8134 1.6884 0.8123 1.6890 0.7868 1.6604 0.8135 0.8126 1.6728 0.7947 0.8044 1.7186 0.7879 0.7945 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 1.0181 0.8727 0.8718 0.7485 0.1078 0.5280 0.4988 0.2334 0.2580 0.6743 0.1345 0.6667 0.8004 0.6944 0.1479 0.7230 0.6796 0.1118 0.1302 0.7010 0.1077 0.7856 0.6663 0.7543 0.1952 0.7917 0.6062 0.7816 0.7641 0 1 0 2 0 3 0 4 3 8 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011743355 -934.179052077279 -1.95982 1.08799 -0.87183 18.21534 -17.17161 1.04373 -1.38035 2.47469 1.09435 1.74558 4.43691 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.22,-1.5677,.2211;.3246,-2.7865,-.3899;-.9522,-.9139,-.213;.1841,-1.6658,1.6187;1.4353,-.7508,-.1272;1.5997,.0831,.4472;1.501,-.4329,-1.1194;.7588,-.2929,-2.9193;-.2346,-.2551,2.6142;-2.377,2.2254,2.1652;-3.2195,1.8709,2.453;1.7047,1.4508,1.0982;1.0843,1.4517,1.8414;-1.6944,1.6694,2.5794;1.3305,2.0339,.4076;1.4543,.1977,-2.4354;1.1118,1.089,-2.2455;-.2934,.6106,3.0547;.0053,.4756,3.9563;-1.943,1.902,-.494;-2.1495,2.1144,.4421;-1.8866,.9416,-.5153;.4937,2.5437,-1.1346;.5611,3.4457,-1.4529;-.4685,2.3785,-.9196;-.5233,-1.5193,-3.2814;-.0963,-2.3667,-3.1256;-1.1286,-1.4296,-2.5393; 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 949.0252738012 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 1.961e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.288 sec Total time needed 0.395 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.22,-1.5677,.2211;.3246,-2.7865,-.3899;-.9522,-.9139,-.213;.1841,-1.6658,1.6187;1.4353,-.7508,-.1272;1.5997,.0831,.4472;1.501,-.4329,-1.1194;.7588,-.2929,-2.9193;-.2346,-.2551,2.6142;-2.377,2.2254,2.1652;-3.2195,1.8709,2.453;1.7047,1.4508,1.0982;1.0843,1.4517,1.8414;-1.6944,1.6694,2.5794;1.3305,2.0339,.4076;1.4543,.1977,-2.4354;1.1118,1.089,-2.2455;-.2934,.6106,3.0547;.0053,.4756,3.9563;-1.943,1.902,-.494;-2.1495,2.1144,.4421;-1.8866,.9416,-.5153;.4937,2.5437,-1.1346;.5611,3.4457,-1.4529;-.4685,2.3785,-.9196;-.5233,-1.5193,-3.2814;-.0963,-2.3667,-3.1256;-1.1286,-1.4296,-2.5393; -934.26719474 949.02527380 -1883.29246855 -3185.81586871 1302.52340016 -1862.88810062 928.62090588 2.00608029 56.000034528003 56.000034528003 112.000069056006 -59.249094328480 -5.081116867023 -64.330211195503 0 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11 14 13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011744282 -934.179057461204 -1.96618 1.09552 -0.87066 18.21287 -17.17288 1.03999 -1.38572 2.47675 1.09103 1.74068 4.42447 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2214,-1.5679,.2217;.3257,-2.7868,-.3891;-.9513,-.9143,-.2117;.1858,-1.6661,1.6196;1.4359,-.7507,-.127;1.6002,.0834,.4474;1.501,-.4328,-1.1195;.7576,-.2922,-2.9182;-.2354,-.2558,2.6132;-2.3776,2.2256,2.1653;-3.2203,1.8701,2.4511;1.7044,1.4506,1.0988;1.0828,1.451,1.8412;-1.6953,1.6691,2.5794;1.3307,2.0339,.4081;1.454,.1977,-2.4349;1.112,1.0892,-2.2446;-.2942,.61,3.0536;.0058,.4751,3.9549;-1.9425,1.9029,-.4941;-2.1483,2.1154,.4421;-1.8862,.9424,-.5153;.4944,2.5446,-1.1334;.5621,3.4462,-1.4531;-.4688,2.3771,-.9249;-.5263,-1.5172,-3.2796;-.0987,-2.3664,-3.1321;-1.1266,-1.4316,-2.5325; 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 949.0517192021 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 1.960e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.067 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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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 0.736193 -0.354165 -0.411396 -0.394180 -0.798735 0.506527 0.510978 0.459828 0.481878 -0.860570 0.424640 -0.879321 0.444975 0.455937 0.456608 -0.886135 0.453271 -0.873957 0.442825 -0.889477 0.459608 0.437074 -0.890311 0.433373 0.469540 -0.825085 0.443121 0.446954 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 4.2638 9.3542 9.4114 9.3942 8.7987 0.4935 0.4890 0.5402 0.5181 8.8606 0.5754 8.8793 0.5550 0.5441 0.5434 8.8861 0.5467 8.8740 0.5572 8.8895 0.5404 0.5629 8.8903 0.5666 0.5305 8.8251 0.5569 0.5530 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 0.7362 -0.3542 -0.4114 -0.3942 -0.7987 0.5065 0.5110 0.4598 0.4819 -0.8606 0.4246 -0.8793 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13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011745470 -934.179058749051 -1.97398 1.10665 -0.86733 18.20997 -17.17464 1.03533 -1.40159 2.48144 1.07985 1.72923 4.39536 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2226,-1.5682,.2223;.3271,-2.7873,-.388;-.9508,-.9154,-.2105;.1875,-1.6662,1.6203;1.4366,-.7506,-.1269;1.6007,.0837,.4474;1.5014,-.4326,-1.1195;.7528,-.2911,-2.9149;-.2354,-.2562,2.6124;-2.3783,2.2254,2.1647;-3.221,1.8694,2.4502;1.7038,1.4504,1.0991;1.0812,1.4508,1.8406;-1.696,1.669,2.5787;1.331,2.0338,.4079;1.4529,.1969,-2.4349;1.1142,1.0894,-2.2436;-.295,.6097,3.0527;.0056,.475,3.9538;-1.942,1.9034,-.4946;-2.1475,2.1157,.4418;-1.8855,.943,-.516;.4948,2.5447,-1.134;.5633,3.4463,-1.4532;-.4683,2.3781,-.9245;-.5295,-1.5175,-3.2805;-.1008,-2.3658,-3.1361;-1.123,-1.4313,-2.5283; 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 949.0375490344 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 1.959e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.062 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2226,-1.5682,.2223;.3271,-2.7873,-.388;-.9508,-.9154,-.2105;.1875,-1.6662,1.6203;1.4366,-.7506,-.1269;1.6007,.0837,.4474;1.5014,-.4326,-1.1195;.7528,-.2911,-2.9149;-.2354,-.2562,2.6124;-2.3783,2.2254,2.1647;-3.221,1.8694,2.4502;1.7038,1.4504,1.0991;1.0812,1.4508,1.8406;-1.696,1.669,2.5787;1.331,2.0338,.4079;1.4529,.1969,-2.4349;1.1142,1.0894,-2.2436;-.295,.6097,3.0527;.0056,.475,3.9538;-1.942,1.9034,-.4946;-2.1475,2.1157,.4418;-1.8855,.943,-.516;.4948,2.5447,-1.134;.5633,3.4463,-1.4532;-.4683,2.3781,-.9245;-.5295,-1.5175,-3.2805;-.1008,-2.3658,-3.1361;-1.123,-1.4313,-2.5283; -934.26721635 949.03754903 -1883.30476538 -3185.82980175 1302.52503636 -1862.88835696 928.62114061 2.00608006 56.000031434087 56.000031434087 112.000062868174 -59.249072484344 -5.081140512648 -64.330212996992 0 1 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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 0.736233 -0.354039 -0.411541 -0.394233 -0.798702 0.506553 0.510934 0.459613 0.481924 -0.860563 0.424671 -0.879344 0.445027 0.455945 0.456550 -0.886085 0.453351 -0.874017 0.442839 -0.889357 0.459616 0.437020 -0.890365 0.433429 0.469541 -0.825015 0.443053 0.446960 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 4.2638 9.3540 9.4115 9.3942 8.7987 0.4934 0.4891 0.5404 0.5181 8.8606 0.5753 8.8793 0.5550 0.5441 0.5434 8.8861 0.5466 8.8740 0.5572 8.8894 0.5404 0.5630 8.8904 0.5666 0.5305 8.8250 0.5569 0.5530 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 0.7362 -0.3540 -0.4115 -0.3942 -0.7987 0.5066 0.5109 0.4596 0.4819 -0.8606 0.4247 -0.8793 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13 17 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.011746765 -934.179057874887 -1.97856 1.11759 -0.86097 18.21715 -17.17653 1.04062 -1.40618 2.48918 1.08300 1.73120 4.40036 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:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.224,-1.5688,.223;.3291,-2.7879,-.3869;-.9499,-.9167,-.2102;.1888,-1.6663,1.6211;1.4374,-.7506,-.1264;1.6008,.0839,.4479;1.5018,-.4327,-1.1191;.7533,-.2917,-2.9149;-.2354,-.2565,2.6117;-2.3788,2.2252,2.164;-3.2217,1.8691,2.449;1.7033,1.4505,1.0993;1.0805,1.4504,1.8406;-1.6967,1.6686,2.578;1.3308,2.0341,.4081;1.4523,.1971,-2.434;1.1125,1.0894,-2.2432;-.2954,.6094,3.0517;.0053,.4752,3.9527;-1.9411,1.9038,-.4949;-2.1474,2.1158,.4413;-1.8853,.9435,-.5168;.4958,2.5451,-1.1342;.5645,3.4466,-1.4535;-.4673,2.3787,-.9245;-.5321,-1.5149,-3.2783;-.104,-2.3644,-3.1416;-1.1226,-1.4332,-2.5234; 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 949.0925829911 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 1.959e-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 0.013 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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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 949.0925829911 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 1.959e-02 Time for diagonalization 0.010 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 0.020 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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