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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.4905,-.6891,1.0297;1.1265,.3608,1.6964;1.3434,-1.1225,-.031;.3491,-1.7851,1.9154;-.7898,-.2426,.5299;-1.3258,-.9858,.1729;.0769,-3.4565,1.0812;-1.0194,2.9666,-.8923;2.062,2.2442,-.7899;-.3654,-1.3805,-2.8382;-.5395,-.4267,-2.7184;1.5568,3.1728,.6223;1.4412,2.4283,1.2229;.4175,-1.5116,-2.2963;.6392,3.4337,.3879;-1.067,3.5667,-.1317;-1.5456,3.0454,.5406;-.0037,-4.0891,.3519;.698,-3.8016,-.239;2.1599,1.5856,-1.5162;2.2738,.7478,-1.055;-2.3286,1.7495,1.5909;-1.7354,1.0021,1.3596;-3.1669,1.5089,1.1935;-.5481,1.2425,-1.861;.4182,1.4222,-1.8788;-.6706,.7888,-1.0045;-2.042,-2.3301,-.7741;-1.5252,-3.0753,-.43;-1.5983,-2.0915,-1.6095; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1073.9914303629 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 1.936e-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 0.019 sec Total time needed 0.033 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.4905,-.6891,1.0297;1.1265,.3608,1.6964;1.3434,-1.1225,-.031;.3491,-1.7851,1.9154;-.7898,-.2426,.5299;-1.3258,-.9858,.1729;.0769,-3.4565,1.0812;-1.0194,2.9666,-.8923;2.062,2.2442,-.7899;-.3654,-1.3805,-2.8382;-.5395,-.4267,-2.7184;1.5568,3.1728,.6223;1.4412,2.4283,1.2229;.4175,-1.5116,-2.2963;.6392,3.4337,.3879;-1.067,3.5667,-.1317;-1.5456,3.0454,.5406;-.0037,-4.0891,.3519;.698,-3.8016,-.239;2.1599,1.5856,-1.5162;2.2738,.7478,-1.055;-2.3286,1.7495,1.5909;-1.7354,1.0021,1.3596;-3.1669,1.5089,1.1935;-.5481,1.2425,-1.861;.4182,1.4222,-1.8788;-.6706,.7888,-1.0045;-2.042,-2.3301,-.7741;-1.5252,-3.0753,-.43;-1.5983,-2.0915,-1.6095; -1010.05037877 1073.99143036 -2084.04180913 -3556.89320042 1472.85139129 -2014.04078060 1003.99040183 2.00603589 61.000072147437 61.000072147437 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-6.4630 -6.3538 5.4665 6.3094 6.9480 7.6907 8.0802 8.4952 8.8784 9.5658 9.7954 10.0436 10.7858 11.1838 11.4841 11.5390 11.8577 12.0056 12.2101 12.4297 12.6074 12.8937 14.5492 16.2844 16.7641 17.7517 18.5193 25.4993 25.5841 25.8874 26.4646 26.6717 26.8032 27.4489 27.7949 27.9229 28.5315 28.8321 29.0886 29.2428 29.3093 29.6411 29.6847 29.8937 30.2506 30.8723 30.9606 31.0872 31.3933 31.6841 31.8924 32.1173 32.6726 33.2758 33.4234 33.5242 33.8433 34.1048 34.3520 34.5145 34.6231 34.9654 35.2954 35.7094 35.8677 36.2502 36.5184 36.8722 37.0267 37.0967 37.4252 37.9740 38.4781 39.0117 39.6322 39.9683 39.9991 40.8981 41.2351 41.9137 42.3408 42.4840 42.7395 43.4984 43.7154 44.6190 45.2674 45.7740 48.4853 49.5726 49.8263 50.3930 50.7999 50.9617 51.2429 51.3123 51.4391 51.5427 51.5737 51.7147 51.7598 51.8524 51.8819 51.9138 52.0262 52.0828 52.1967 52.2638 52.2764 52.4123 52.5055 52.5271 52.5492 52.6661 52.9479 53.0750 53.2137 53.5873 53.9332 54.7624 55.2942 55.8261 56.2528 57.0377 57.4454 57.7154 57.7484 58.3691 59.3689 59.8409 60.6184 66.8093 69.1204 69.4269 69.6745 70.2150 70.3654 71.2594 71.7228 72.1808 72.5322 73.1574 73.5584 74.9059 76.3383 76.6913 76.9156 77.0245 77.1614 77.5644 77.9467 78.1787 78.9788 88.5698 90.8507 92.4362 92.6412 274.1223 690.6796 692.2947 693.8682 694.7170 696.4298 696.9092 697.8215 699.1085 700.3120 893.6776 894.8987 902.5809 -1.0000000 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 B F F F O 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 0.700480 -0.395350 -0.438149 -0.411789 -0.797076 0.464495 0.458261 0.425182 0.444645 -0.870430 0.443374 -0.893599 0.432617 0.415713 0.443077 -0.898063 0.437170 -0.857101 0.416349 -0.886183 0.428136 -0.869723 0.471227 0.402436 -0.914293 0.438569 0.444373 -0.894586 0.427584 0.432657 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 B F F F O 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 4.2995 9.3953 9.4381 9.4118 8.7971 0.5355 0.5417 0.5748 0.5554 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.4937,-.6919,1.0316;1.128,.359,1.699;1.3463,-1.128,-.0287;.349,-1.7882,1.9172;-.7853,-.2438,.5294;-1.3226,-.985,.1707;.0703,-3.4504,1.076;-1.0258,2.97,-.8944;2.0609,2.2381,-.7864;-.3617,-1.3779,-2.8405;-.5437,-.4259,-2.7183;1.555,3.1717,.6202;1.4408,2.4265,1.2193;.4182,-1.5064,-2.2935;.6374,3.4351,.3899;-1.0664,3.5674,-.1324;-1.5515,3.0502,.5385;-.0016,-4.0921,.354;.6958,-3.8043,-.2397;2.1566,1.5832,-1.515;2.2761,.7454,-1.0573;-2.3276,1.7463,1.5888;-1.7332,.9994,1.3618;-3.1653,1.506,1.1898;-.5492,1.2433,-1.8617;.4172,1.4223,-1.8803;-.6709,.7859,-1.0068;-2.0411,-2.3255,-.7712;-1.5218,-3.0684,-.4265;-1.5956,-2.0838,-1.6041; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.0097686522 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 1.935e-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 0.017 sec Total time needed 0.027 sec -1 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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3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.4997,-.6977,1.0346;1.1345,.3528,1.703;1.3508,-1.1399,-.025;.3486,-1.7945,1.92;-.7766,-.2448,.5299;-1.3183,-.9824,.1705;.0738,-3.4454,1.0751;-1.0297,2.9761,-.8944;2.0519,2.2311,-.7868;-.3589,-1.3736,-2.8368;-.539,-.4199,-2.7263;1.5502,3.1681,.6176;1.4342,2.423,1.2155;.4234,-1.4973,-2.2917;.6343,3.4337,.3848;-1.0725,3.573,-.1336;-1.552,3.0542,.5397;-.0092,-4.0858,.3539;.6946,-3.8161,-.2388;2.1523,1.5778,-1.5149;2.2769,.7414,-1.0582;-2.3303,1.7407,1.5854;-1.7276,1.0004,1.3625;-3.1642,1.4963,1.181;-.5521,1.2416,-1.8628;.4136,1.4251,-1.8827;-.6705,.7884,-1.0051;-2.0378,-2.3123,-.7648;-1.5237,-3.0595,-.4228;-1.5945,-2.0764,-1.5996; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.2889753795 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 1.936e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.037 sec -1 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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-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 0.9224 0.8445 0.8685 0.8981 0.6370 0.1255 0.1263 0.1600 0.7108 0.7352 0.1635 0.6681 0.6961 0.7900 0.1311 0.1326 0.7601 0.6769 0.1558 0.7003 0.1328 0.8034 0.1090 0.7738 0.1602 0.6659 0.8173 0.6747 0.6844 0.7271 0.7048 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013413704 -1009.954479178629 -7.80681 7.66435 -0.14245 6.96154 -7.89704 -0.93551 -11.16486 11.10209 -0.06276 0.94837 2.41056 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5028,-.6992,1.0348;1.1395,.3496,1.704;1.3547,-1.1421,-.0239;.3509,-1.7964,1.92;-.7726,-.2443,.5303;-1.3155,-.9813,.1705;.075,-3.4428,1.0758;-1.032,2.9796,-.8954;2.0511,2.2305,-.7884;-.3559,-1.3709,-2.8378;-.5394,-.4184,-2.7223;1.5476,3.1643,.617;1.4303,2.4206,1.2166;.4238,-1.4954,-2.2893;.6322,3.4322,.3842;-1.0755,3.5754,-.1336;-1.5541,3.055,.5388;-.0133,-4.0845,.356;.6917,-3.8214,-.2391;2.1522,1.5763,-1.5161;2.2747,.7393,-1.0591;-2.3314,1.7388,1.5836;-1.7269,.9996,1.3618;-3.1639,1.4926,1.1776;-.5531,1.2451,-1.8621;.4138,1.4214,-1.8841;-.6713,.7889,-1.0059;-2.0369,-2.3067,-.764;-1.5241,-3.0547,-.4209;-1.5928,-2.0727,-1.5992; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.3093367127 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 1.936e-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 0.016 sec Total time needed 0.027 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5028,-.6992,1.0348;1.1395,.3496,1.704;1.3547,-1.1421,-.0239;.3509,-1.7964,1.92;-.7726,-.2443,.5303;-1.3155,-.9813,.1705;.075,-3.4428,1.0758;-1.032,2.9796,-.8954;2.0511,2.2305,-.7884;-.3559,-1.3709,-2.8378;-.5394,-.4184,-2.7223;1.5476,3.1643,.617;1.4303,2.4206,1.2166;.4238,-1.4954,-2.2893;.6322,3.4322,.3842;-1.0755,3.5754,-.1336;-1.5541,3.055,.5388;-.0133,-4.0845,.356;.6917,-3.8214,-.2391;2.1522,1.5763,-1.5161;2.2747,.7393,-1.0591;-2.3314,1.7388,1.5836;-1.7269,.9996,1.3618;-3.1639,1.4926,1.1776;-.5531,1.2451,-1.8621;.4138,1.4214,-1.8841;-.6713,.7889,-1.0059;-2.0369,-2.3067,-.764;-1.5241,-3.0547,-.4209;-1.5928,-2.0727,-1.5992; -1010.05041574 1074.30933671 -2084.35975245 -3557.52706431 1473.16731186 -2014.05559523 1004.00517950 2.00602112 61.000067753882 61.000067753882 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-6.4505 -6.3668 5.4831 6.3201 6.9526 7.6990 8.0909 8.5013 8.8967 9.5832 9.8390 10.0384 10.7871 11.1771 11.4960 11.5449 11.8776 11.9907 12.2370 12.4263 12.6195 12.9268 14.5552 16.2870 16.7581 17.7814 18.5016 25.5001 25.6231 25.8843 26.4473 26.6846 26.7936 27.4399 27.7768 27.9293 28.5398 28.8201 29.0717 29.2498 29.2850 29.6405 29.6531 29.8905 30.2357 30.8585 30.9557 31.0834 31.3918 31.6841 31.8791 32.1247 32.6862 33.2972 33.4496 33.5490 33.8483 34.0968 34.3730 34.5261 34.6754 34.9690 35.3355 35.7658 35.8704 36.2809 36.5333 36.9123 37.0578 37.0838 37.4178 37.9460 38.4877 39.0087 39.6592 39.9584 40.0124 40.8685 41.2641 41.9063 42.3303 42.4983 42.7334 43.5242 43.7192 44.6074 45.2832 45.7736 48.5040 49.5397 49.8339 50.3344 50.8088 50.9667 51.2592 51.3107 51.4346 51.5326 51.5762 51.7076 51.7636 51.8384 51.8873 51.9058 52.0145 52.0779 52.1973 52.2546 52.2677 52.3898 52.4724 52.5068 52.5670 52.6777 52.9423 53.0662 53.2146 53.5773 53.9212 54.7543 55.2996 55.8345 56.2623 57.0866 57.4520 57.7113 57.7499 58.3475 59.3921 59.8076 60.6213 66.8032 69.1567 69.5139 69.6817 70.2697 70.4023 71.2814 71.6830 72.1455 72.5060 73.1890 73.5644 74.9107 76.3697 76.8802 76.9980 77.0522 77.1974 77.5373 77.9819 78.2633 79.0876 88.6083 90.8332 92.4262 92.5939 274.0985 690.7055 692.3443 693.9001 694.7224 696.4417 696.9378 697.7565 699.1212 700.3945 893.6637 894.8758 902.5581 -1.0000000 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 B F F F O 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 0.702217 -0.395825 -0.438684 -0.412936 -0.797671 0.464835 0.459393 0.425654 0.445037 -0.870927 0.443197 -0.893570 0.433059 0.415839 0.443198 -0.897260 0.437081 -0.858662 0.416073 -0.886380 0.428270 -0.870385 0.471248 0.402750 -0.914514 0.438787 0.443314 -0.893952 0.428306 0.432508 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 B F F F O 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 4.2978 9.3958 9.4387 9.4129 8.7977 0.5352 0.5406 0.5743 0.5550 8.8709 0.5568 8.8936 0.5669 0.5842 0.5568 8.8973 0.5629 8.8587 0.5839 8.8864 0.5717 8.8704 0.5288 0.5973 8.9145 0.5612 0.5567 8.8940 0.5717 0.5675 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7022 -0.3958 -0.4387 -0.4129 -0.7977 0.4648 0.4594 0.4257 0.4450 -0.8709 0.4432 -0.8936 0.4331 0.4158 0.4432 -0.8973 0.4371 -0.8587 0.4161 -0.8864 0.4283 -0.8704 0.4712 0.4027 -0.9145 0.4388 0.4433 -0.8940 0.4283 0.4325 3.6590 1.0113 0.9563 0.9992 1.8534 0.8059 0.8042 0.8349 0.8304 1.6567 0.8275 1.6457 0.8158 0.8217 0.8317 1.6391 0.8331 1.6662 0.8119 1.6518 0.8148 1.6501 0.7978 0.8173 1.6547 0.8368 0.8271 1.6453 0.8350 0.8359 3.6590 1.0113 0.9563 0.9992 1.8534 0.8059 0.8042 0.8349 0.8304 1.6567 0.8275 1.6457 0.8158 0.8217 0.8317 1.6391 0.8331 1.6662 0.8119 1.6518 0.8148 1.6501 0.7978 0.8173 1.6547 0.8368 0.8271 1.6453 0.8350 0.8359 -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 0.9225 0.8445 0.8676 0.8990 0.6363 0.1254 0.1262 0.1606 0.7100 0.7352 0.1633 0.6680 0.6961 0.7900 0.1313 0.1330 0.7599 0.6770 0.1557 0.7006 0.1325 0.8036 0.1092 0.7737 0.1605 0.6662 0.8173 0.6745 0.6848 0.7266 0.7049 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013417008 -1009.954492422501 -7.83880 7.69244 -0.14636 6.97072 -7.91449 -0.94376 -11.16953 11.10669 -0.06284 0.95711 2.43278 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5096,-.7012,1.0344;1.1499,.3439,1.7056;1.3621,-1.1431,-.0238;.3573,-1.8001,1.9182;-.7647,-.2433,.5318;-1.3091,-.9798,.1709;.0733,-3.4364,1.0758;-1.0366,2.9848,-.8981;2.0518,2.2269,-.7902;-.3511,-1.3675,-2.8369;-.5365,-.4157,-2.7183;1.542,3.1571,.6152;1.4246,2.4143,1.2169;.4262,-1.4926,-2.2854;.6269,3.4284,.3856;-1.081,3.5793,-.1343;-1.5616,3.0571,.535;-.0207,-4.085,.3618;.6835,-3.8311,-.2396;2.1509,1.572,-1.5186;2.2714,.7334,-1.0621;-2.3331,1.7352,1.5799;-1.7261,.9971,1.3604;-3.1629,1.4853,1.171;-.555,1.2477,-1.8614;.4115,1.4259,-1.8832;-.6708,.794,-1.0036;-2.0356,-2.2975,-.7621;-1.5233,-3.0454,-.4168;-1.5911,-2.0657,-1.5983; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.4480717658 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 1.933e-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 0.029 sec Total time needed 0.040 sec -1 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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4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5167,-.7015,1.0338;1.1589,.3405,1.7078;1.3675,-1.1411,-.0265;.3639,-1.8034,1.9145;-.7573,-.2416,.5342;-1.3025,-.977,.1712;.072,-3.4319,1.0768;-1.0431,2.9887,-.9;2.0513,2.2215,-.7881;-.3488,-1.364,-2.8326;-.5327,-.4116,-2.7152;1.537,3.1517,.6158;1.4198,2.4056,1.2135;.4298,-1.4891,-2.2829;.6223,3.4237,.3862;-1.0862,3.5819,-.1351;-1.5676,3.0586,.5328;-.0302,-4.0836,.3661;.6754,-3.8402,-.238;2.1502,1.5704,-1.52;2.2684,.7293,-1.0675;-2.3357,1.732,1.5752;-1.7237,.9966,1.3593;-3.1622,1.4755,1.1634;-.5559,1.2528,-1.8593;.4116,1.426,-1.885;-.6693,.7978,-1.002;-2.0335,-2.2894,-.7586;-1.525,-3.0407,-.4145;-1.5891,-2.0594,-1.5955; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.7803867427 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 1.930e-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 0.029 sec Total time needed 0.054 sec -1 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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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1075.1238190825 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 1.927e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.031 sec -1 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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4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5248,-.6982,1.0308;1.1659,.3431,1.7067;1.3723,-1.1314,-.0348;.3788,-1.8042,1.9079;-.752,-.2396,.5374;-1.297,-.9747,.1745;.0649,-3.4291,1.0781;-1.045,2.9892,-.8995;2.0508,2.2197,-.7908;-.3476,-1.3623,-2.8267;-.5316,-.4095,-2.7134;1.5331,3.1417,.6171;1.415,2.3953,1.2139;.4329,-1.4853,-2.2789;.6191,3.4168,.3889;-1.0912,3.5815,-.1345;-1.5739,3.0567,.5316;-.043,-4.0831,.3708;.6641,-3.8486,-.2337;2.1512,1.5698,-1.5229;2.27,.7292,-1.0706;-2.3404,1.7271,1.5691;-1.7225,.9956,1.3571;-3.1632,1.4634,1.1542;-.5539,1.2545,-1.859;.4127,1.4333,-1.8853;-.6657,.8036,-.9995;-2.0323,-2.2831,-.7566;-1.5302,-3.0372,-.4099;-1.5841,-2.0562,-1.5922; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1075.3671738585 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 1.928e-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 0.045 sec Total time needed 0.055 sec -1 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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-6.4528 -6.3592 5.4911 6.3194 6.9594 7.7148 8.1096 8.5049 8.9359 9.5949 9.8523 10.0462 10.8002 11.1768 11.5092 11.5511 11.8849 11.9990 12.2393 12.4143 12.6099 12.9559 14.5566 16.3074 16.7476 17.7723 18.4976 25.4936 25.6189 25.8680 26.4470 26.6484 26.7780 27.4476 27.7712 27.9281 28.5044 28.8256 29.0529 29.2461 29.2733 29.6265 29.6597 29.9042 30.2184 30.8485 30.9461 31.1250 31.4101 31.6832 31.8823 32.1516 32.7313 33.3323 33.4789 33.5706 33.8842 34.1034 34.3849 34.5515 34.7138 34.9657 35.3512 35.7909 35.8685 36.2918 36.5530 36.9327 37.0756 37.1325 37.3825 37.9019 38.5132 38.9608 39.6353 39.9676 40.0215 40.8771 41.2696 41.8926 42.3038 42.5372 42.7204 43.5921 43.6802 44.7195 45.2884 45.8226 48.4698 49.5660 49.8512 50.3606 50.8161 50.9615 51.2623 51.3081 51.4295 51.5229 51.5788 51.7198 51.7669 51.8428 51.8868 51.9141 52.0106 52.0762 52.1944 52.2615 52.2729 52.3983 52.4865 52.5213 52.5940 52.6648 52.9538 53.0896 53.2460 53.5864 53.9132 54.7542 55.3153 55.8205 56.2585 57.1203 57.4722 57.7065 57.7613 58.3457 59.3862 59.7530 60.6200 66.8631 69.1651 69.4924 69.6806 70.2892 70.4712 71.2919 71.7039 72.1501 72.4717 73.2109 73.5456 74.9165 76.3793 76.9296 77.0099 77.1092 77.2337 77.5071 77.9628 78.2687 79.1460 88.6529 90.8184 92.4328 92.6073 274.1344 690.7330 692.3917 693.9241 694.7538 696.4614 696.9767 697.7328 699.1281 700.4530 893.6418 894.8526 902.5139 -1.0000000 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 B F F F O 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 0.701996 -0.395170 -0.437781 -0.413540 -0.797107 0.464947 0.460278 0.425468 0.445283 -0.871486 0.443315 -0.894600 0.434237 0.416307 0.442468 -0.896735 0.436838 -0.859252 0.415396 -0.887111 0.428647 -0.870331 0.470679 0.402815 -0.913995 0.438895 0.442596 -0.894549 0.428635 0.432857 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 B F F F O 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 4.2980 9.3952 9.4378 9.4135 8.7971 0.5351 0.5397 0.5745 0.5547 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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 0.9215 0.8443 0.8637 0.9030 0.6337 0.1258 0.1249 0.1631 0.7066 0.7358 0.1627 0.6682 0.6956 0.7890 0.1324 0.1334 0.7572 0.6782 0.1551 0.7012 0.1321 0.8048 0.1106 0.7720 0.1612 0.6666 0.8173 0.6738 0.6863 0.7252 0.7036 0 1 0 2 0 3 0 4 4 5 4 22 4 26 5 27 6 17 7 15 8 11 8 19 9 10 9 13 9 29 10 24 11 12 11 14 14 15 15 16 16 21 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013454022 -1009.954508788610 -8.02816 7.88601 -0.14215 6.95551 -7.92334 -0.96783 -11.14009 11.05965 -0.08044 0.98152 2.49481 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5275,-.697,1.0304;1.1682,.3445,1.7064;1.3749,-1.1292,-.0357;.384,-1.8031,1.9076;-.7501,-.2391,.5381;-1.2957,-.9738,.1753;.0646,-3.4277,1.0788;-1.0446,2.9897,-.8989;2.051,2.2202,-.7901;-.3471,-1.3624,-2.8256;-.5319,-.4097,-2.713;1.5324,3.1415,.6186;1.4154,2.3928,1.2128;.4331,-1.4843,-2.2773;.6183,3.4153,.3901;-1.0925,3.5806,-.133;-1.5759,3.0547,.5316;-.0482,-4.0834,.3737;.6592,-3.855,-.2336;2.1526,1.5728,-1.5242;2.2713,.7305,-1.0745;-2.3433,1.7242,1.5678;-1.7233,.9943,1.3567;-3.1644,1.4599,1.15;-.5527,1.2549,-1.8596;.4139,1.4334,-1.8856;-.6651,.8039,-1.0004;-2.0332,-2.2813,-.7556;-1.5314,-3.0361,-.4102;-1.585,-2.0531,-1.5909; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1075.2805065579 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 1.928e-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 0.029 sec Total time needed 0.040 sec -1 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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4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.5275,-.697,1.0304;1.1682,.3445,1.7064;1.3749,-1.1292,-.0357;.384,-1.8031,1.9076;-.7501,-.2391,.5381;-1.2957,-.9738,.1753;.0646,-3.4277,1.0788;-1.0446,2.9897,-.8989;2.051,2.2202,-.7901;-.3471,-1.3624,-2.8256;-.5319,-.4097,-2.713;1.5324,3.1415,.6186;1.4154,2.3928,1.2128;.4331,-1.4843,-2.2773;.6183,3.4153,.3901;-1.0925,3.5806,-.133;-1.5759,3.0547,.5316;-.0482,-4.0834,.3737;.6592,-3.855,-.2336;2.1526,1.5728,-1.5242;2.2713,.7305,-1.0745;-2.3433,1.7242,1.5678;-1.7233,.9943,1.3567;-3.1644,1.4599,1.15;-.5527,1.2549,-1.8596;.4139,1.4334,-1.8856;-.6651,.8039,-1.0004;-2.0332,-2.2813,-.7556;-1.5314,-3.0361,-.4102;-1.585,-2.0531,-1.5909; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1075.2805065579 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 1.928e-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 0.017 sec Total time needed 0.027 sec -1 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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