Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0859,-1.2333,.3247;1.0772,-1.9933,1.4855;1.7588,-1.9392,-.7016;-.2202,-.9669,-.101;1.7592,.0635,.5494;2.6736,-.0846,.8073;-1.0394,2.0999,1.2955;1.334,-1.3693,-2.3458;-1.8281,2.0279,.7196;-1.4594,2.0099,-.524;.439,1.7155,2.2444;1.0135,2.4035,2.5848;-2.2608,1.1686,1.0013;.9794,1.1446,1.6539;1.0768,-.8829,-3.1483;1.4511,-1.3597,-3.8915;1.4482,1.6921,-1.6941;1.5582,1.0592,-2.4159;1.655,1.1753,-.8917;-2.6723,-.3289,1.5115;-2.1866,-.4409,2.3576;-2.1937,-.91,.9124;-1.6102,-.2336,-2.8168;-1.9187,-.8842,-2.1807;-.705,-.5215,-3.0459;-1.1143,2.0123,-1.5895;-.1026,1.9849,-1.6254;-1.415,1.1813,-2.0701;-.8491,-.5593,3.5497;-.2703,-1.248,3.2079;-.378,.2644,3.3632; 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 1111.0163653314 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 1.973e-02 Time for diagonalization 0.020 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 0.033 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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49.6002 49.7560 50.3141 50.5712 51.0228 51.7777 51.9296 52.1957 52.7245 53.0768 53.7369 53.8547 54.1852 54.7404 55.9934 56.5667 61.5274 65.7238 66.4241 66.6375 67.1810 67.5476 67.7786 68.3827 68.7889 68.9405 70.2653 70.8604 71.8033 72.0485 73.0154 73.4811 73.6245 74.0730 74.1616 74.5762 75.8063 77.0989 80.4054 83.9137 88.0249 88.9242 89.0731 270.3293 687.9400 688.2528 690.9240 692.1263 692.9875 693.2623 694.7782 696.0572 698.2126 890.4437 891.4455 899.5116 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.727400 -0.379342 -0.407668 -0.409705 -0.767034 0.445418 0.464037 0.479198 -0.908080 0.506064 -0.878346 0.435214 0.473548 0.475304 -0.876040 0.439933 -0.877859 0.443393 0.464156 -0.869101 0.455850 0.430966 -0.854774 0.435490 0.460689 -0.901005 0.482618 0.484886 -0.857418 0.441818 0.440388 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2726 9.3793 9.4077 9.4097 8.7670 0.5546 0.5360 0.5208 8.9081 0.4939 8.8783 0.5648 0.5265 0.5247 8.8760 0.5601 8.8779 0.5566 0.5358 8.8691 0.5442 0.5690 8.8548 0.5645 0.5393 8.9010 0.5174 0.5151 8.8574 0.5582 0.5596 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7274 -0.3793 -0.4077 -0.4097 -0.7670 0.4454 0.4640 0.4792 -0.9081 0.5061 -0.8783 0.4352 0.4735 0.4753 -0.8760 0.4399 -0.8779 0.4434 0.4642 -0.8691 0.4558 0.4310 -0.8548 0.4355 0.4607 -0.9010 0.4826 0.4849 -0.8574 0.4418 0.4404 3.6203 1.0338 1.0065 0.9948 1.8797 0.7794 0.8065 0.7849 1.6652 0.7556 1.6826 0.7938 0.8057 0.7920 1.6803 0.7899 1.6880 0.8106 0.8035 1.6882 0.8161 0.8117 1.7023 0.7962 0.8071 1.6737 0.7970 0.7945 1.6842 0.8022 0.8167 3.6203 1.0338 1.0065 0.9948 1.8797 0.7794 0.8065 0.7849 1.6652 0.7556 1.6826 0.7938 0.8057 0.7920 1.6803 0.7899 1.6880 0.8106 0.8035 1.6882 0.8161 0.8117 1.7023 0.7962 0.8071 1.6737 0.7970 0.7945 1.6842 0.8022 0.8167 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 0.9638 0.8588 0.8982 0.7990 0.1089 0.7720 0.1437 0.1201 0.6743 0.1286 0.6676 0.3216 0.6062 0.4305 0.7902 0.6403 0.1988 0.7876 0.1211 0.7417 0.6780 0.2132 0.6739 0.7707 0.1438 0.7866 0.6829 0.1974 0.5813 0.5940 0.7643 0.7318 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013889728 -1010.462588736082 -6.62303 8.46951 1.84648 13.37269 -13.24052 0.13216 -2.81101 1.98860 -0.82241 2.02566 5.14883 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0876,-1.2348,.3244;1.0794,-1.9961,1.4844;1.7593,-1.9401,-.7035;-.2184,-.9678,-.1006;1.7595,.0626,.5498;2.6743,-.0844,.8077;-1.0376,2.0983,1.2952;1.3335,-1.3683,-2.3472;-1.827,2.0283,.7199;-1.4627,2.0146,-.5246;.4391,1.714,2.2464;1.0119,2.4044,2.5852;-2.26,1.1689,.9997;.9788,1.1475,1.6509;1.0779,-.8815,-3.15;1.4512,-1.3589,-3.8931;1.449,1.6924,-1.6952;1.5586,1.0586,-2.4164;1.6545,1.1759,-.8923;-2.6745,-.3267,1.5136;-2.1867,-.4396,2.3581;-2.2005,-.9097,.9143;-1.6098,-.2353,-2.8155;-1.9151,-.8862,-2.1792;-.705,-.522,-3.0471;-1.1139,2.0115,-1.589;-.1024,1.9838,-1.6221;-1.4144,1.1793,-2.0674;-.85,-.5592,3.5493;-.2714,-1.2471,3.2063;-.3786,.2649,3.3646; 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 1110.8286340048 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 1.976e-02 Time for diagonalization 0.020 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 0.032 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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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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0876,-1.2348,.3244;1.0794,-1.9961,1.4844;1.7593,-1.9401,-.7035;-.2184,-.9678,-.1006;1.7595,.0626,.5498;2.6743,-.0844,.8077;-1.0376,2.0983,1.2952;1.3335,-1.3683,-2.3472;-1.827,2.0283,.7199;-1.4627,2.0146,-.5246;.4391,1.714,2.2464;1.0119,2.4044,2.5852;-2.26,1.1689,.9997;.9788,1.1475,1.6509;1.0779,-.8815,-3.15;1.4512,-1.3589,-3.8931;1.449,1.6924,-1.6952;1.5586,1.0586,-2.4164;1.6545,1.1759,-.8923;-2.6745,-.3267,1.5136;-2.1867,-.4396,2.3581;-2.2005,-.9097,.9143;-1.6098,-.2353,-2.8155;-1.9151,-.8862,-2.1792;-.705,-.522,-3.0471;-1.1139,2.0115,-1.589;-.1024,1.9838,-1.6221;-1.4144,1.1793,-2.0674;-.85,-.5592,3.5493;-.2714,-1.2471,3.2063;-.3786,.2649,3.3646; 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 1110.8286340048 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 1.976e-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 0.136 sec Total time needed 0.152 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 H H O H O H H H O H O H H O H H O H H O H H O H H 4.2726 9.3793 9.4080 9.4097 8.7670 0.5546 0.5361 0.5208 8.9084 0.4935 8.8782 0.5647 0.5264 0.5248 8.8761 0.5600 8.8777 0.5565 0.5361 8.8689 0.5441 0.5692 8.8547 0.5645 0.5394 8.9012 0.5175 0.5151 8.8575 0.5581 0.5594 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7274 -0.3793 -0.4080 -0.4097 -0.7670 0.4454 0.4639 0.4792 -0.9084 0.5065 -0.8782 0.4353 0.4736 0.4752 -0.8761 0.4400 -0.8777 0.4435 0.4639 -0.8689 0.4559 0.4308 -0.8547 0.4355 0.4606 -0.9012 0.4825 0.4849 -0.8575 0.4419 0.4406 3.6204 1.0339 1.0062 0.9945 1.8797 0.7794 0.8067 0.7849 1.6647 0.7553 1.6830 0.7937 0.8057 0.7921 1.6803 0.7898 1.6881 0.8105 0.8037 1.6882 0.8161 0.8116 1.7024 0.7962 0.8072 1.6734 0.7972 0.7946 1.6844 0.8021 0.8165 3.6204 1.0339 1.0062 0.9945 1.8797 0.7794 0.8067 0.7849 1.6647 0.7553 1.6830 0.7937 0.8057 0.7921 1.6803 0.7898 1.6881 0.8105 0.8037 1.6882 0.8161 0.8116 1.7024 0.7962 0.8072 1.6734 0.7972 0.7946 1.6844 0.8021 0.8165 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 0.9639 0.8583 0.8987 0.7993 0.1089 0.7721 0.1436 0.1199 0.6740 0.1290 0.6675 0.3214 0.6062 0.4304 0.7901 0.6404 0.1987 0.7875 0.1211 0.7415 0.6784 0.2133 0.6736 0.7713 0.1442 0.7865 0.6831 0.1974 0.5813 0.5939 0.7643 0.7317 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013885156 -1010.462601069690 -6.64171 8.47975 1.83804 13.38972 -13.25043 0.13929 -2.80885 1.98522 -0.82364 2.01895 5.13176