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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9771,-1.2573,.4487;2.3072,-1.0647,-.0058;.2161,-.1554,.0609;.4693,-2.4168,-.1643;.8999,-1.33,1.8995;1.3966,-2.0686,2.2582;.6495,1.8786,-1.8993;2.0781,-.1344,-1.662;-.1018,2.4439,-1.6639;-1.3291,1.5425,-1.8079;-2.5948,.8644,.6424;-1.921,1.4929,.9628;-.0495,2.5851,-.6997;-2.4286,.0273,1.1368;1.7553,.2864,-2.473;2.4853,.2742,-3.0946;-.7594,-1.2092,-2.6503;-.5698,-1.8243,-1.9306;.0975,-.7826,-2.8132;-2.0007,-1.4063,2.0258;-1.0385,-1.3752,2.1526;-2.1413,-2.1882,1.4876;-.3901,2.6098,1.1386;-.5315,3.4472,1.5844;.2868,2.1232,1.6719;-2.077,.8384,-1.7711;-1.6494,-.0224,-2.0947;-2.344,.7694,-.7398;1.4516,1.309,2.594;1.2351,.3608,2.5028;2.3079,1.3902,2.1678; 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 1125.8479834443 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 1.975e-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 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9771,-1.2573,.4487;2.3072,-1.0647,-.0058;.2161,-.1554,.0609;.4693,-2.4168,-.1643;.8999,-1.33,1.8995;1.3966,-2.0686,2.2582;.6495,1.8786,-1.8993;2.0781,-.1344,-1.662;-.1018,2.4439,-1.6639;-1.3291,1.5425,-1.8079;-2.5948,.8644,.6424;-1.921,1.4929,.9628;-.0495,2.5851,-.6997;-2.4286,.0273,1.1368;1.7553,.2864,-2.473;2.4853,.2742,-3.0946;-.7594,-1.2092,-2.6503;-.5698,-1.8243,-1.9306;.0975,-.7826,-2.8132;-2.0007,-1.4063,2.0258;-1.0385,-1.3752,2.1526;-2.1413,-2.1882,1.4876;-.3901,2.6098,1.1386;-.5315,3.4472,1.5844;.2868,2.1232,1.6719;-2.077,.8384,-1.7711;-1.6494,-.0224,-2.0947;-2.344,.7694,-.7398;1.4516,1.309,2.594;1.2351,.3608,2.5028;2.3079,1.3902,2.1678; -1010.56248582 1125.84798344 -2136.41046927 -3644.90307087 1508.49260161 -2014.93826131 1004.37577549 2.00615976 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5041 -681.3870 -681.3419 -531.4429 -531.1589 -530.7503 -530.7492 -530.5486 -530.5430 -530.4394 -530.3874 -530.3476 -191.7971 -35.3906 -34.0739 -34.0464 -31.9646 -31.1158 -30.8717 -30.6789 -30.5990 -30.4525 -30.3801 -30.0675 -29.9666 -17.4077 -17.2952 -17.0131 -16.9701 -16.6509 -16.4751 -16.4340 -16.3563 -16.2250 -16.2041 -15.7629 -15.0325 -14.8880 -13.7455 -13.3945 -13.3236 -13.1932 -12.8666 -12.6524 -12.6074 -12.4508 -12.3369 -12.2620 -11.9321 -11.7821 -11.6752 -11.2940 -11.0698 -10.9418 -10.6116 -10.5175 -10.3751 -10.3202 -10.2954 -10.1491 -10.0675 2.3095 3.0124 3.3969 3.7331 4.4378 4.5370 5.1393 5.8507 6.2023 6.8490 6.9912 7.4448 7.7600 7.8646 8.1181 8.9484 9.0928 9.2098 9.5954 9.8620 10.2467 11.1162 13.1864 13.4445 13.6289 15.5412 20.0584 21.3444 22.2494 23.0000 23.0364 23.4516 23.5847 23.8247 24.1963 24.3884 24.5855 24.8561 25.1089 25.3116 25.7134 25.9953 26.4280 26.8951 26.9402 27.2126 27.5211 27.6679 27.8224 28.2837 28.6917 29.2049 29.4312 29.6294 29.6554 30.2964 30.5465 30.8408 31.2052 31.7008 32.0211 32.0655 32.2261 32.4392 32.5986 32.9537 33.2154 33.6956 34.1291 34.2602 34.5275 35.1792 35.4081 35.6235 36.0085 36.6852 37.1658 37.2260 37.5959 37.7429 37.8157 38.3287 38.7947 38.8571 39.6716 41.0017 41.5171 42.3617 45.7064 46.1364 46.6685 46.7235 46.9130 47.2320 47.4749 47.6058 47.6575 47.7120 47.9046 48.0084 48.1180 48.1490 48.1746 48.2312 48.2864 48.3182 48.3993 48.4892 48.6072 48.6449 49.1838 49.3633 49.5676 49.8025 50.0597 50.1611 50.3523 51.2963 51.5885 52.2301 52.8346 52.9904 53.5873 53.8486 54.0355 54.1966 54.6294 55.0672 56.4019 57.5619 63.3838 66.0023 66.2639 66.4574 67.3504 67.6446 68.1424 68.4772 68.8478 69.1326 69.9992 71.6655 72.2662 72.8161 73.0512 73.1587 73.4933 73.6807 74.2689 74.8501 75.2990 76.9907 78.9691 83.9719 88.4149 89.1546 89.6079 270.9712 687.3842 689.3148 690.1760 692.0673 693.1321 694.6260 694.9929 695.3776 698.3185 890.8933 891.0987 900.4412 -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 0.688136 -0.412950 -0.416757 -0.401305 -0.754722 0.439741 0.451784 0.478786 -0.881999 0.485009 -0.900778 0.456500 0.459389 0.469976 -0.864589 0.435786 -0.861712 0.462854 0.451490 -0.849070 0.468296 0.429155 -0.879955 0.431406 0.472282 -0.889677 0.489707 0.499997 -0.859560 0.475516 0.427265 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 4.3119 9.4130 9.4168 9.4013 8.7547 0.5603 0.5482 0.5212 8.8820 0.5150 8.9008 0.5435 0.5406 0.5300 8.8646 0.5642 8.8617 0.5371 0.5485 8.8491 0.5317 0.5708 8.8800 0.5686 0.5277 8.8897 0.5103 0.5000 8.8596 0.5245 0.5727 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 0.6881 -0.4130 -0.4168 -0.4013 -0.7547 0.4397 0.4518 0.4788 -0.8820 0.4850 -0.9008 0.4565 0.4594 0.4700 -0.8646 0.4358 -0.8617 0.4629 0.4515 -0.8491 0.4683 0.4292 -0.8800 0.4314 0.4723 -0.8897 0.4897 0.5000 -0.8596 0.4755 0.4273 3.6861 1.0004 0.9803 1.0117 1.8787 0.7871 0.8096 0.7801 1.6874 0.7937 1.6742 0.8103 0.8086 0.8072 1.6893 0.7927 1.7115 0.7908 0.8098 1.6999 0.7955 0.7975 1.6856 0.7949 0.8039 1.6936 0.7911 0.7716 1.6921 0.7934 0.7985 3.6861 1.0004 0.9803 1.0117 1.8787 0.7871 0.8096 0.7801 1.6874 0.7937 1.6742 0.8103 0.8086 0.8072 1.6893 0.7927 1.7115 0.7908 0.8098 1.6999 0.7955 0.7975 1.6856 0.7949 0.8039 1.6936 0.7911 0.7716 1.6921 0.7934 0.7985 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 0.8705 0.8955 0.9201 0.8469 0.7754 0.1182 0.7191 0.6834 0.2351 0.6887 0.5577 0.6940 0.6479 0.2768 0.1123 0.1152 0.1557 0.7907 0.7318 0.7156 0.2105 0.6935 0.7956 0.7928 0.6280 0.1700 0.5764 0.4915 0.6700 0.7977 0 1 0 2 0 3 0 4 4 5 4 29 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 27 11 22 12 22 13 19 14 15 16 17 16 18 16 26 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013891394 -1010.462114783761 -6.98708 8.50877 1.52170 11.68936 -11.42393 0.26543 -0.88090 0.99491 0.11401 1.54887 3.93692 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9768,-1.2577,.4473;2.3071,-1.0663,-.007;.2162,-.1558,.0605;.4682,-2.4174,-.1641;.9004,-1.3297,1.8984;1.3969,-2.068,2.2587;.6494,1.8794,-1.8994;2.0786,-.1335,-1.6618;-.1023,2.4446,-1.6636;-1.3294,1.543,-1.8081;-2.5945,.8654,.6416;-1.9203,1.4933,.9619;-.0499,2.5848,-.699;-2.428,.0281,1.1357;1.7551,.2878,-2.4727;2.4833,.2734,-3.0965;-.7588,-1.2095,-2.6497;-.5709,-1.8257,-1.9309;.099,-.7832,-2.8101;-1.9993,-1.4055,2.0264;-1.0369,-1.3738,2.1527;-2.1395,-2.1875,1.4882;-.3902,2.6076,1.1381;-.5318,3.445,1.5841;.289,2.1217,1.6698;-2.077,.8388,-1.7713;-1.6491,-.022,-2.0936;-2.3444,.7704,-.74;1.4486,1.3085,2.5943;1.2334,.3601,2.5017;2.307,1.3916,2.1729; 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 1125.9889330236 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 0.033 sec Total time needed 0.054 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9768,-1.2577,.4473;2.3071,-1.0663,-.007;.2162,-.1558,.0605;.4682,-2.4174,-.1641;.9004,-1.3297,1.8984;1.3969,-2.068,2.2587;.6494,1.8794,-1.8994;2.0786,-.1335,-1.6618;-.1023,2.4446,-1.6636;-1.3294,1.543,-1.8081;-2.5945,.8654,.6416;-1.9203,1.4933,.9619;-.0499,2.5848,-.699;-2.428,.0281,1.1357;1.7551,.2878,-2.4727;2.4833,.2734,-3.0965;-.7588,-1.2095,-2.6497;-.5709,-1.8257,-1.9309;.099,-.7832,-2.8101;-1.9993,-1.4055,2.0264;-1.0369,-1.3738,2.1527;-2.1395,-2.1875,1.4882;-.3902,2.6076,1.1381;-.5318,3.445,1.5841;.289,2.1217,1.6698;-2.077,.8388,-1.7713;-1.6491,-.022,-2.0936;-2.3444,.7704,-.74;1.4486,1.3085,2.5943;1.2334,.3601,2.5017;2.307,1.3916,2.1729; -1010.56255379 1125.98893302 -2136.55148682 -3645.18523874 1508.63375192 -2014.93861830 1004.37606450 2.00615953 61.000076239156 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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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9764,-1.2584,.4449;2.3066,-1.0694,-.0102;.217,-.1561,.0591;.4654,-2.4176,-.1643;.9014,-1.3289,1.897;1.3974,-2.0665,2.2596;.649,1.8809,-1.9001;2.0804,-.1317,-1.6617;-.1029,2.4459,-1.6637;-1.3296,1.5439,-1.8094;-2.5929,.8676,.6403;-1.9175,1.4944,.9602;-.0504,2.5841,-.6984;-2.4273,.0306,1.1351;1.754,.2885,-2.4723;2.4791,.2724,-3.0997;-.7577,-1.2105,-2.6481;-.572,-1.828,-1.9302;.1006,-.7835,-2.8046;-1.996,-1.4035,2.0271;-1.0335,-1.3712,2.1528;-2.1355,-2.1861,1.4895;-.3874,2.6045,1.1356;-.5332,3.4409,1.582;.2856,2.1158,1.6736;-2.0773,.8398,-1.7718;-1.6501,-.0208,-2.0943;-2.3429,.7711,-.7398;1.4435,1.3072,2.595;1.2308,.3584,2.4992;2.3055,1.3941,2.1822; 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 1126.3205423968 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 1.979e-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 0.011 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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H O H H H O H O H H O H H O H H O H H O H H 4.3119 9.4125 9.4159 9.4007 8.7556 0.5603 0.5483 0.5213 8.8823 0.5151 8.9007 0.5434 0.5404 0.5302 8.8643 0.5641 8.8620 0.5374 0.5486 8.8492 0.5319 0.5709 8.8805 0.5686 0.5270 8.8896 0.5104 0.5000 8.8601 0.5241 0.5726 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 0.6881 -0.4125 -0.4159 -0.4007 -0.7556 0.4397 0.4517 0.4787 -0.8823 0.4849 -0.9007 0.4566 0.4596 0.4698 -0.8643 0.4359 -0.8620 0.4626 0.4514 -0.8492 0.4681 0.4291 -0.8805 0.4314 0.4730 -0.8896 0.4896 0.5000 -0.8601 0.4759 0.4274 3.6861 1.0009 0.9814 1.0125 1.8778 0.7872 0.8096 0.7801 1.6872 0.7938 1.6743 0.8104 0.8084 0.8074 1.6899 0.7926 1.7111 0.7910 0.8100 1.6996 0.7958 0.7975 1.6855 0.7949 0.8031 1.6937 0.7914 0.7714 1.6917 0.7933 0.7984 3.6861 1.0009 0.9814 1.0125 1.8778 0.7872 0.8096 0.7801 1.6872 0.7938 1.6743 0.8104 0.8084 0.8074 1.6899 0.7926 1.7111 0.7910 0.8100 1.6996 0.7958 0.7975 1.6855 0.7949 0.8031 1.6937 0.7914 0.7714 1.6917 0.7933 0.7984 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 0.8713 0.8965 0.9209 0.8443 0.7754 0.1194 0.7192 0.6835 0.2354 0.6879 0.5576 0.6931 0.6484 0.2773 0.1133 0.1157 0.1554 0.7905 0.7321 0.7152 0.2100 0.6933 0.7957 0.7927 0.6260 0.1711 0.5772 0.4909 0.6686 0.7976 0 1 0 2 0 3 0 4 4 5 4 29 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 27 11 22 12 22 13 19 14 15 16 17 16 18 16 26 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013904501 -1010.462129189823 -6.97770 8.50680 1.52910 11.70225 -11.43624 0.26600 -0.84896 0.97796 0.12900 1.55741 3.95863 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9764,-1.2581,.4449;2.3062,-1.0697,-.0113;.2175,-.1555,.0588;.4643,-2.4168,-.1644;.9018,-1.3285,1.8972;1.3977,-2.0659,2.2596;.6487,1.8812,-1.9001;2.0804,-.1326,-1.6626;-.103,2.4459,-1.6633;-1.3295,1.5439,-1.8097;-2.5924,.8673,.6402;-1.9164,1.4943,.9595;-.0505,2.5835,-.6981;-2.4265,.0305,1.1348;1.7534,.2878,-2.4725;2.4782,.2723,-3.1001;-.7575,-1.2107,-2.6484;-.5717,-1.8282,-1.9302;.1003,-.7829,-2.8046;-1.9949,-1.4029,2.0274;-1.0324,-1.3706,2.1528;-2.1345,-2.1856,1.4901;-.3884,2.6032,1.1361;-.5324,3.4403,1.5816;.289,2.1165,1.6708;-2.0774,.8399,-1.7724;-1.6502,-.0209,-2.0943;-2.344,.7717,-.7402;1.4408,1.3061,2.5973;1.2302,.3569,2.4991;2.3036,1.3955,2.1864; 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 1126.4115787580 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 1.978e-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 0.029 sec Total time needed 0.050 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9764,-1.2581,.4449;2.3062,-1.0697,-.0113;.2175,-.1555,.0588;.4643,-2.4168,-.1644;.9018,-1.3285,1.8972;1.3977,-2.0659,2.2596;.6487,1.8812,-1.9001;2.0804,-.1326,-1.6626;-.103,2.4459,-1.6633;-1.3295,1.5439,-1.8097;-2.5924,.8673,.6402;-1.9164,1.4943,.9595;-.0505,2.5835,-.6981;-2.4265,.0305,1.1348;1.7534,.2878,-2.4725;2.4782,.2723,-3.1001;-.7575,-1.2107,-2.6484;-.5717,-1.8282,-1.9302;.1003,-.7829,-2.8046;-1.9949,-1.4029,2.0274;-1.0324,-1.3706,2.1528;-2.1345,-2.1856,1.4901;-.3884,2.6032,1.1361;-.5324,3.4403,1.5816;.289,2.1165,1.6708;-2.0774,.8399,-1.7724;-1.6502,-.0209,-2.0943;-2.344,.7717,-.7402;1.4408,1.3061,2.5973;1.2302,.3569,2.4991;2.3036,1.3955,2.1864; -1010.56275186 1126.41157876 -2136.97433062 -3646.03235822 1509.05802761 -2014.93980651 1004.37705465 2.00615874 61.000078218876 61.000078218876 122.000156437751 -64.249738242128 -5.530937639533 -69.780675881661 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 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-11.6801 -11.2989 -11.0666 -10.9403 -10.6086 -10.5040 -10.3745 -10.3185 -10.2940 -10.1474 -10.0685 2.3149 3.0143 3.4021 3.7349 4.4354 4.5466 5.1459 5.8582 6.2007 6.8645 7.0128 7.4597 7.7740 7.8713 8.1347 8.9561 9.0935 9.2308 9.6055 9.8440 10.2520 11.1000 13.1818 13.4558 13.5996 15.5454 20.0608 21.3415 22.2331 22.9920 23.0349 23.4503 23.5842 23.8210 24.1988 24.3949 24.5760 24.8504 25.1181 25.3001 25.7169 25.9888 26.4258 26.9072 26.9369 27.2154 27.5311 27.6723 27.8305 28.2840 28.6820 29.2169 29.4508 29.6404 29.6692 30.2969 30.5534 30.8529 31.2091 31.7033 32.0330 32.0659 32.2326 32.4532 32.6068 32.9612 33.2210 33.7074 34.1378 34.2661 34.5262 35.1911 35.4126 35.6323 36.0102 36.7055 37.1745 37.2508 37.6004 37.7699 37.8289 38.3401 38.8012 38.8637 39.6826 41.0052 41.5327 42.3585 45.7162 46.1376 46.6741 46.7286 46.9151 47.2367 47.4785 47.6090 47.6595 47.7176 47.9050 48.0140 48.1186 48.1458 48.1779 48.2302 48.2906 48.3248 48.4066 48.4901 48.6121 48.6549 49.1910 49.3677 49.5716 49.8084 50.0656 50.1608 50.3593 51.2898 51.5888 52.2383 52.8251 52.9871 53.5896 53.8338 54.0401 54.2095 54.6356 55.0756 56.4059 57.5660 63.3397 66.0300 66.3049 66.5103 67.3625 67.6767 68.1346 68.4565 68.8791 69.1666 70.0209 71.6411 72.2781 72.8177 73.0687 73.1719 73.5095 73.6808 74.3103 74.8382 75.4156 76.9748 79.0017 83.9515 88.4291 89.1637 89.6267 270.9826 687.3953 689.3280 690.1746 692.1007 693.1584 694.6534 695.0465 695.3899 698.3246 890.9043 891.0988 900.4572 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 0.688304 -0.412478 -0.415928 -0.400681 -0.755710 0.439772 0.451698 0.478717 -0.882202 0.484915 -0.900966 0.456849 0.459468 0.469882 -0.864297 0.435861 -0.862046 0.462585 0.451392 -0.849200 0.468114 0.429023 -0.880491 0.431386 0.472928 -0.889635 0.489522 0.500021 -0.860098 0.476055 0.427241 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 4.3117 9.4125 9.4159 9.4007 8.7557 0.5602 0.5483 0.5213 8.8822 0.5151 8.9010 0.5432 0.5405 0.5301 8.8643 0.5641 8.8620 0.5374 0.5486 8.8492 0.5319 0.5710 8.8805 0.5686 0.5271 8.8896 0.5105 0.5000 8.8601 0.5239 0.5728 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 0.6883 -0.4125 -0.4159 -0.4007 -0.7557 0.4398 0.4517 0.4787 -0.8822 0.4849 -0.9010 0.4568 0.4595 0.4699 -0.8643 0.4359 -0.8620 0.4626 0.4514 -0.8492 0.4681 0.4290 -0.8805 0.4314 0.4729 -0.8896 0.4895 0.5000 -0.8601 0.4761 0.4272 3.6858 1.0010 0.9813 1.0125 1.8779 0.7871 0.8096 0.7801 1.6873 0.7938 1.6742 0.8102 0.8085 0.8073 1.6899 0.7927 1.7110 0.7911 0.8101 1.6997 0.7957 0.7976 1.6856 0.7949 0.8032 1.6936 0.7915 0.7714 1.6917 0.7932 0.7985 3.6858 1.0010 0.9813 1.0125 1.8779 0.7871 0.8096 0.7801 1.6873 0.7938 1.6742 0.8102 0.8085 0.8073 1.6899 0.7927 1.7110 0.7911 0.8101 1.6997 0.7957 0.7976 1.6856 0.7949 0.8032 1.6936 0.7915 0.7714 1.6917 0.7932 0.7985 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 0.8714 0.8964 0.9208 0.8439 0.7754 0.1197 0.7193 0.6835 0.2353 0.6880 0.5576 0.6927 0.6483 0.2775 0.1135 0.1159 0.1554 0.7906 0.7321 0.7151 0.2100 0.6933 0.7957 0.7927 0.6258 0.1715 0.5773 0.4907 0.6681 0.7977 0 1 0 2 0 3 0 4 4 5 4 29 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 27 11 22 12 22 13 19 14 15 16 17 16 18 16 26 19 20 19 21 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013906958 -1010.462133696806 -6.97090 8.50690 1.53600 11.70286 -11.43389 0.26896 -0.84911 0.97664 0.12752 1.56457 3.97683 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9764,-1.2581,.4449;2.3062,-1.0697,-.0113;.2175,-.1555,.0588;.4643,-2.4168,-.1644;.9018,-1.3285,1.8972;1.3977,-2.0659,2.2596;.6487,1.8812,-1.9001;2.0804,-.1326,-1.6626;-.103,2.4459,-1.6633;-1.3295,1.5439,-1.8097;-2.5924,.8673,.6402;-1.9164,1.4943,.9595;-.0505,2.5835,-.6981;-2.4265,.0305,1.1348;1.7534,.2878,-2.4725;2.4782,.2723,-3.1001;-.7575,-1.2107,-2.6484;-.5717,-1.8282,-1.9302;.1003,-.7829,-2.8046;-1.9949,-1.4029,2.0274;-1.0324,-1.3706,2.1528;-2.1345,-2.1856,1.4901;-.3884,2.6032,1.1361;-.5324,3.4403,1.5816;.289,2.1165,1.6708;-2.0774,.8399,-1.7724;-1.6502,-.0209,-2.0943;-2.344,.7717,-.7402;1.4408,1.3061,2.5973;1.2302,.3569,2.4991;2.3036,1.3955,2.1864; 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 1126.4115787580 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 1.978e-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 0.011 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 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