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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0229,-1.5983,-.458;1.7342,-1.7131,-1.6446;.6153,-2.8047,.0477;1.8574,-.9309,.4803;-.193,-.7625,-.7169;-1.0857,-.8825,-.131;-.032,.2145,-.942;.1154,1.8123,1.9031;2.1527,-.0566,-2.6899;-.3208,-1.1077,2.9702;.2306,1.6858,-1.3073;.9589,1.6067,-1.9625;-2.7374,1.7671,.7489;-3.4017,2.2007,1.2878;-.5942,1.9912,-1.7503;-1.8457,2.0979,1.0616;2.2747,.8851,-2.8707;3.1359,1.0969,-2.5037;-.3157,2.4938,1.361;.0962,2.4206,.4851;-.9763,-1.8139,2.8513;-.4851,-2.5523,2.4802;-2.2921,2.2762,-1.9875;-2.6228,2.1799,-1.0759;-2.7185,1.5792,-2.4903;-2.2158,-.9313,.648;-1.9164,-1.2772,1.5242;-2.5461,-.0197,.782;.9405,.2808,2.6481;1.6366,.4276,3.2917;1.3617,-.137,1.8724; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.3666114472 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 1.778e-02 Time for diagonalization 0.017 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 0.031 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0229,-1.5983,-.458;1.7342,-1.7131,-1.6446;.6153,-2.8047,.0477;1.8574,-.9309,.4803;-.193,-.7625,-.7169;-1.0857,-.8825,-.131;-.032,.2145,-.942;.1154,1.8123,1.9031;2.1527,-.0566,-2.6899;-.3208,-1.1077,2.9702;.2306,1.6858,-1.3073;.9589,1.6067,-1.9625;-2.7374,1.7671,.7489;-3.4017,2.2007,1.2878;-.5942,1.9912,-1.7503;-1.8457,2.0979,1.0616;2.2747,.8851,-2.8707;3.1359,1.0969,-2.5037;-.3157,2.4938,1.361;.0962,2.4206,.4851;-.9763,-1.8139,2.8513;-.4851,-2.5523,2.4802;-2.2921,2.2762,-1.9875;-2.6228,2.1799,-1.0759;-2.7185,1.5792,-2.4903;-2.2158,-.9313,.648;-1.9164,-1.2772,1.5242;-2.5461,-.0197,.782;.9405,.2808,2.6481;1.6366,.4276,3.2917;1.3617,-.137,1.8724; -1010.55846159 1093.36661145 -2103.92507304 -3579.24610380 1475.32103075 -2015.00256846 1004.44410686 2.00608730 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-11.7418 -11.4792 -11.2028 -11.0132 -10.8159 -10.7662 -10.5745 -10.4429 -10.4105 -10.2886 -10.2009 2.1753 2.8804 3.2161 3.8932 3.9555 4.8120 5.6648 5.8868 6.2336 6.5862 7.0774 7.1734 7.7014 7.9346 8.3141 8.6158 8.8139 8.9855 9.1925 9.4197 9.9221 11.0417 11.7282 12.7609 14.4564 15.0177 20.7538 22.3721 22.4330 22.8008 23.0045 23.1150 23.4127 23.6691 24.0689 24.2405 24.5882 24.8662 25.0882 25.2340 25.8393 26.1338 26.3470 26.6590 26.7385 27.0200 27.3750 27.5349 27.9750 28.3787 29.1259 29.2097 29.4838 29.8004 30.0699 30.3533 30.4582 30.5931 30.9563 31.3117 31.5507 31.7242 32.1829 32.5031 32.6983 33.2012 33.2612 33.3226 33.5014 34.0393 34.3403 34.5957 34.7758 35.1482 35.6674 36.0522 36.5821 36.6311 36.9035 37.0947 37.4308 37.8899 38.2226 38.3757 40.5648 40.9054 42.0080 42.1726 45.0972 45.8832 46.1465 46.4727 47.1622 47.3085 47.4751 47.6851 47.6912 47.7875 47.8796 47.9843 48.0228 48.0526 48.1768 48.1915 48.3292 48.3652 48.3731 48.4668 48.5587 48.6929 48.6983 48.9432 49.0054 49.2737 49.5850 49.9868 50.1458 51.1541 51.7516 51.9757 52.4732 52.5373 53.0623 53.2954 53.5032 53.7460 54.0881 54.6202 56.1757 56.5977 60.3686 65.8206 66.2952 66.7518 66.9999 67.5088 67.6316 69.1233 69.2256 69.5014 69.9780 70.6732 70.8883 72.3817 73.0394 73.1330 73.7577 74.3594 74.5686 75.6444 75.8363 77.2444 81.5485 82.6308 88.0122 89.0243 89.8615 270.5763 687.4460 688.9322 689.2852 691.1637 692.9777 693.6497 695.5215 696.1455 699.1657 890.2522 891.7832 899.4707 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.749545 -0.377482 -0.362525 -0.413976 -0.822116 0.515675 0.495863 0.450376 0.462656 0.447705 -0.926296 0.471298 -0.888539 0.435914 0.469086 0.468502 -0.844387 0.431587 -0.890090 0.452663 -0.854814 0.441689 -0.855532 0.451061 0.427704 -0.905510 0.466942 0.458969 -0.873842 0.439716 0.478159 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2505 9.3775 9.3625 9.4140 8.8221 0.4843 0.5041 0.5496 0.5373 0.5523 8.9263 0.5287 8.8885 0.5641 0.5309 0.5315 8.8444 0.5684 8.8901 0.5473 8.8548 0.5583 8.8555 0.5489 0.5723 8.9055 0.5331 0.5410 8.8738 0.5603 0.5218 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7495 -0.3775 -0.3625 -0.4140 -0.8221 0.5157 0.4959 0.4504 0.4627 0.4477 -0.9263 0.4713 -0.8885 0.4359 0.4691 0.4685 -0.8444 0.4316 -0.8901 0.4527 -0.8548 0.4417 -0.8555 0.4511 0.4277 -0.9055 0.4669 0.4590 -0.8738 0.4397 0.4782 3.5860 1.0379 1.0490 0.9959 1.7937 0.7518 0.7815 0.8147 0.7950 0.8155 1.6723 0.8031 1.6797 0.7927 0.8030 0.8053 1.6970 0.7945 1.6663 0.8075 1.6930 0.7926 1.6778 0.8139 0.7980 1.6690 0.8085 0.8122 1.6934 0.7893 0.7876 3.5860 1.0379 1.0490 0.9959 1.7937 0.7518 0.7815 0.8147 0.7950 0.8155 1.6723 0.8031 1.6797 0.7927 0.8030 0.8053 1.6970 0.7945 1.6663 0.8075 1.6930 0.7926 1.6778 0.8139 0.7980 1.6690 0.8085 0.8122 1.6934 0.7893 0.7876 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 0.9321 0.9993 0.8308 0.7489 0.1233 0.4477 0.5369 0.2953 0.2299 0.7061 0.1078 0.7189 0.7082 0.1062 0.6497 0.6440 0.1488 0.7894 0.6014 0.1171 0.1329 0.1550 0.2008 0.7960 0.7146 0.7786 0.1643 0.6965 0.7985 0.6419 0.6742 0.7877 0.6543 0 1 0 2 0 3 0 4 3 30 4 5 4 6 5 25 6 10 7 18 7 28 8 16 9 20 9 28 10 11 10 14 11 16 12 13 12 15 12 23 12 27 14 22 15 18 16 17 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013593834 -1010.460036317005 -12.25722 12.31782 0.06060 18.10171 -16.73677 1.36495 5.26085 -4.29211 0.96874 1.67487 4.25719 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.022,-1.5971,-.4588;1.7325,-1.711,-1.646;.6155,-2.8037,.0487;1.8568,-.9274,.4786;-.1944,-.7622,-.7183;-1.0868,-.8821,-.133;-.0322,.2146,-.9433;.1171,1.8121,1.9032;2.1544,-.0571,-2.6896;-.3218,-1.1086,2.9727;.2317,1.6851,-1.3065;.9583,1.6046,-1.964;-2.7375,1.7668,.7484;-3.4019,2.204,1.2848;-.5934,1.9965,-1.746;-1.8443,2.0906,1.0654;2.2752,.885,-2.87;3.1377,1.0958,-2.5072;-.3149,2.4929,1.3606;.0968,2.4202,.4845;-.9769,-1.8158,2.8529;-.4847,-2.5542,2.4819;-2.2922,2.2746,-1.9881;-2.6242,2.1798,-1.0768;-2.719,1.5783,-2.4911;-2.2157,-.9321,.6485;-1.9141,-1.2733,1.5251;-2.5481,-.0212,.78;.94,.2806,2.6508;1.6377,.4276,3.293;1.3598,-.1347,1.8723; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.3408370025 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 1.779e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 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 4 211.8008096 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0217,-1.5956,-.4599;1.7316,-1.7093,-1.6476;.6166,-2.8024,.049;1.8567,-.9242,.4767;-.1953,-.7616,-.7193;-1.0866,-.8819,-.1335;-.0324,.2153,-.9439;.1166,1.8103,1.9043;2.1546,-.0572,-2.6887;-.3213,-1.1092,2.975;.2314,1.6852,-1.3063;.9603,1.6052,-1.9618;-2.7376,1.7652,.7499;-3.4023,2.2059,1.2833;-.5936,1.9936,-1.7481;-1.8445,2.0956,1.0607;2.2746,.8848,-2.87;3.1382,1.0957,-2.5101;-.3143,2.491,1.3608;.0981,2.4179,.485;-.9775,-1.8154,2.8543;-.486,-2.5547,2.4839;-2.2925,2.2753,-1.9872;-2.624,2.1782,-1.0761;-2.7182,1.5794,-2.4918;-2.2159,-.9329,.6486;-1.9144,-1.2759,1.5243;-2.5484,-.0225,.7822;.9401,.2806,2.652;1.6382,.4275,3.294;1.3594,-.1355,1.8735; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.3608713867 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 1.779e-02 Time for diagonalization 0.016 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 0.030 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2493 9.3775 9.3630 9.4146 8.8220 0.4843 0.5038 0.5496 0.5372 0.5524 8.9264 0.5284 8.8886 0.5641 0.5308 0.5315 8.8447 0.5683 8.8903 0.5473 8.8545 0.5585 8.8557 0.5491 0.5722 8.9056 0.5332 0.5409 8.8738 0.5603 0.5219 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7507 -0.3775 -0.3630 -0.4146 -0.8220 0.5157 0.4962 0.4504 0.4628 0.4476 -0.9264 0.4716 -0.8886 0.4359 0.4692 0.4685 -0.8447 0.4317 -0.8903 0.4527 -0.8545 0.4415 -0.8557 0.4509 0.4278 -0.9056 0.4668 0.4591 -0.8738 0.4397 0.4781 3.5845 1.0380 1.0486 0.9951 1.7939 0.7519 0.7811 0.8147 0.7950 0.8154 1.6725 0.8028 1.6794 0.7928 0.8029 0.8054 1.6968 0.7944 1.6661 0.8075 1.6931 0.7927 1.6776 0.8142 0.7980 1.6688 0.8087 0.8120 1.6934 0.7893 0.7877 3.5845 1.0380 1.0486 0.9951 1.7939 0.7519 0.7811 0.8147 0.7950 0.8154 1.6725 0.8028 1.6794 0.7928 0.8029 0.8054 1.6968 0.7944 1.6661 0.8075 1.6931 0.7927 1.6776 0.8142 0.7980 1.6688 0.8087 0.8120 1.6934 0.7893 0.7877 -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 0.9316 0.9989 0.8300 0.7493 0.1233 0.4485 0.5362 0.2947 0.2303 0.7059 0.1080 0.7185 0.7085 0.1059 0.6491 0.6440 0.1490 0.7894 0.6013 0.1174 0.1324 0.1548 0.2008 0.7959 0.7144 0.7788 0.1642 0.6965 0.7984 0.6422 0.6746 0.7877 0.6544 0 1 0 2 0 3 0 4 3 30 4 5 4 6 5 25 6 10 7 18 7 28 8 16 9 20 9 28 10 11 10 14 11 16 12 13 12 15 12 23 12 27 14 22 15 18 16 17 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013592815 -1010.460039337446 -12.24473 12.31398 0.06925 18.07429 -16.70759 1.36670 5.26658 -4.31155 0.95503 1.66875 4.24163 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0218,-1.5943,-.461;1.7314,-1.7086,-1.6487;.6184,-2.8011,.0486;1.8568,-.922,.4749;-.1961,-.7614,-.7198;-1.0861,-.8822,-.1326;-.0335,.2159,-.9442;.1162,1.8103,1.905;2.1534,-.0567,-2.6877;-.3217,-1.1089,2.9759;.2317,1.6852,-1.307;.9617,1.6059,-1.9611;-2.7378,1.7669,.7486;-3.402,2.2065,1.283;-.593,1.9912,-1.7505;-1.8446,2.0924,1.0633;2.2742,.8849,-2.8707;3.1382,1.0962,-2.511;-.3146,2.4901,1.3604;.098,2.4157,.4848;-.978,-1.8147,2.8554;-.4866,-2.554,2.4855;-2.2916,2.2759,-1.9874;-2.6224,2.1773,-1.0762;-2.717,1.5802,-2.4926;-2.2167,-.9328,.6491;-1.9166,-1.2784,1.5245;-2.5484,-.0223,.7844;.9403,.2803,2.6518;1.638,.4275,3.2939;1.3599,-.1365,1.8742; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.3740531851 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 1.778e-02 Time for diagonalization 0.016 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 0.030 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0218,-1.5943,-.461;1.7314,-1.7086,-1.6487;.6184,-2.8011,.0486;1.8568,-.922,.4749;-.1961,-.7614,-.7198;-1.0861,-.8822,-.1326;-.0335,.2159,-.9442;.1162,1.8103,1.905;2.1534,-.0567,-2.6877;-.3217,-1.1089,2.9759;.2317,1.6852,-1.307;.9617,1.6059,-1.9611;-2.7378,1.7669,.7486;-3.402,2.2065,1.283;-.593,1.9912,-1.7505;-1.8446,2.0924,1.0633;2.2742,.8849,-2.8707;3.1382,1.0962,-2.511;-.3146,2.4901,1.3604;.098,2.4157,.4848;-.978,-1.8147,2.8554;-.4866,-2.554,2.4855;-2.2916,2.2759,-1.9874;-2.6224,2.1773,-1.0762;-2.717,1.5802,-2.4926;-2.2167,-.9328,.6491;-1.9166,-1.2784,1.5245;-2.5484,-.0223,.7844;.9403,.2803,2.6518;1.638,.4275,3.2939;1.3599,-.1365,1.8742; -1010.55849401 1093.37405319 -2103.93254720 -3579.26701026 1475.33446306 -2014.99588054 1004.43738653 2.00609407 61.000074037523 61.000074037523 122.000148075045 -64.263542837105 -5.533033071628 -69.796575908733 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.2059 -11.0112 -10.8103 -10.7647 -10.5737 -10.4415 -10.4082 -10.2840 -10.1997 2.1761 2.8802 3.2214 3.8915 3.9561 4.8156 5.6704 5.8852 6.2300 6.5865 7.0721 7.1783 7.6965 7.9311 8.3215 8.6149 8.8134 8.9842 9.1873 9.4207 9.9276 11.0346 11.7150 12.7517 14.4513 14.9980 20.7504 22.3759 22.4411 22.8056 23.0052 23.1177 23.4170 23.6686 24.0713 24.2471 24.5946 24.8669 25.1003 25.2282 25.8404 26.1299 26.3445 26.6593 26.7403 27.0217 27.3696 27.5382 27.9774 28.3793 29.1287 29.2144 29.4814 29.8014 30.0652 30.3641 30.4539 30.5857 30.9627 31.3166 31.5570 31.7347 32.1867 32.5015 32.7126 33.1987 33.2579 33.3285 33.5047 34.0305 34.3486 34.5908 34.7738 35.1421 35.6661 36.0405 36.5805 36.6267 36.8981 37.0832 37.4255 37.8628 38.2133 38.3617 40.5626 40.9104 41.9968 42.1711 45.0910 45.8531 46.1210 46.4727 47.1629 47.3091 47.4787 47.6842 47.7007 47.7886 47.8850 47.9867 48.0278 48.0595 48.1820 48.1952 48.3307 48.3668 48.3755 48.4666 48.5629 48.6967 48.7023 48.9443 49.0031 49.2599 49.5890 49.9898 50.1502 51.1545 51.7537 51.9744 52.4690 52.5389 53.0549 53.3041 53.5149 53.7448 54.0936 54.6121 56.1813 56.5917 60.3535 65.8554 66.2824 66.7467 67.0167 67.4972 67.6487 69.1130 69.2272 69.4985 69.9658 70.6482 70.8836 72.3787 73.0588 73.1134 73.7622 74.3609 74.5712 75.6310 75.8083 77.2348 81.5481 82.6275 87.9888 89.0008 89.8581 270.5475 687.4478 688.9309 689.2941 691.1715 692.9709 693.6510 695.5318 696.1441 699.1750 890.2316 891.7725 899.4559 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.750482 -0.377478 -0.362853 -0.414628 -0.821878 0.515712 0.496130 0.450338 0.462833 0.447616 -0.926279 0.471553 -0.888555 0.435854 0.469198 0.468383 -0.844750 0.431625 -0.890285 0.452782 -0.854554 0.441437 -0.855704 0.451056 0.427678 -0.905427 0.466803 0.458886 -0.873769 0.439728 0.478065 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2495 9.3775 9.3629 9.4146 8.8219 0.4843 0.5039 0.5497 0.5372 0.5524 8.9263 0.5284 8.8886 0.5641 0.5308 0.5316 8.8448 0.5684 8.8903 0.5472 8.8546 0.5586 8.8557 0.5489 0.5723 8.9054 0.5332 0.5411 8.8738 0.5603 0.5219 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7505 -0.3775 -0.3629 -0.4146 -0.8219 0.5157 0.4961 0.4503 0.4628 0.4476 -0.9263 0.4716 -0.8886 0.4359 0.4692 0.4684 -0.8448 0.4316 -0.8903 0.4528 -0.8546 0.4414 -0.8557 0.4511 0.4277 -0.9054 0.4668 0.4589 -0.8738 0.4397 0.4781 3.5848 1.0381 1.0487 0.9951 1.7941 0.7520 0.7811 0.8147 0.7950 0.8155 1.6726 0.8029 1.6795 0.7928 0.8029 0.8055 1.6968 0.7945 1.6661 0.8075 1.6930 0.7927 1.6776 0.8140 0.7981 1.6689 0.8086 0.8122 1.6934 0.7893 0.7877 3.5848 1.0381 1.0487 0.9951 1.7941 0.7520 0.7811 0.8147 0.7950 0.8155 1.6726 0.8029 1.6795 0.7928 0.8029 0.8055 1.6968 0.7945 1.6661 0.8075 1.6930 0.7927 1.6776 0.8140 0.7981 1.6689 0.8086 0.8122 1.6934 0.7893 0.7877 -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 0.9315 0.9991 0.8301 0.7493 0.1232 0.4488 0.5360 0.2944 0.2305 0.7060 0.1079 0.7182 0.7085 0.1059 0.6490 0.6439 0.1492 0.7895 0.6013 0.1175 0.1324 0.1550 0.2009 0.7960 0.7143 0.7789 0.1639 0.6963 0.7985 0.6424 0.6747 0.7877 0.6545 0 1 0 2 0 3 0 4 3 30 4 5 4 6 5 25 6 10 7 18 7 28 8 16 9 20 9 28 10 11 10 14 11 16 12 13 12 15 12 23 12 27 14 22 15 18 16 17 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013593023 -1010.460042784747 -12.24701 12.31783 0.07082 18.05541 -16.69762 1.35779 5.28290 -4.31912 0.96378 1.66658 4.23610 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.0218,-1.5943,-.461;1.7314,-1.7086,-1.6487;.6184,-2.8011,.0486;1.8568,-.922,.4749;-.1961,-.7614,-.7198;-1.0861,-.8822,-.1326;-.0335,.2159,-.9442;.1162,1.8103,1.905;2.1534,-.0567,-2.6877;-.3217,-1.1089,2.9759;.2317,1.6852,-1.307;.9617,1.6059,-1.9611;-2.7378,1.7669,.7486;-3.402,2.2065,1.283;-.593,1.9912,-1.7505;-1.8446,2.0924,1.0633;2.2742,.8849,-2.8707;3.1382,1.0962,-2.511;-.3146,2.4901,1.3604;.098,2.4157,.4848;-.978,-1.8147,2.8554;-.4866,-2.554,2.4855;-2.2916,2.2759,-1.9874;-2.6224,2.1773,-1.0762;-2.717,1.5802,-2.4926;-2.2167,-.9328,.6491;-1.9166,-1.2784,1.5245;-2.5484,-.0223,.7844;.9403,.2803,2.6518;1.638,.4275,3.2939;1.3599,-.1365,1.8742; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.3740531851 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 1.778e-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 0.013 sec Total time needed 0.028 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 4 211.8008096 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