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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5965,-1.6293,.1562;.6809,-.7269,1.2489;1.8497,-1.6767,-.4582;.2123,-2.8639,.6467;-.4143,-1.1692,-.819;-.1374,-.5048,-1.5426;-1.4233,-.9459,-.4197;.1687,3.013,-.811;1.2398,2.6913,.9396;3.7389,.7612,-1.5994;-2.5808,-.6635,.126;-2.6686,-1.2434,.9128;.2446,.5815,-2.5465;-.1716,1.4162,-2.2488;-2.5637,.2862,.4311;1.1961,.7211,-2.4384;1.5348,3.0186,.0735;2.1092,2.3277,-.2913;-.6745,2.8566,-1.3217;-.87,3.67,-1.7902;2.8415,.804,-1.2649;2.6493,-.0683,-.887;-2.3675,-2.4986,2.1439;-2.8832,-3.2829,1.9485;-1.457,-2.739,1.9388;-2.2974,1.8681,.7925;-1.9041,2.2812,.0051;-1.5995,1.9298,1.46;.2416,1.7463,2.2214;.4065,1.7719,3.1662;.3965,.8298,1.9371; 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 1096.9933283156 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 1.771e-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 0.033 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 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5965,-1.6293,.1562;.6809,-.7269,1.2489;1.8497,-1.6767,-.4582;.2123,-2.8639,.6467;-.4143,-1.1692,-.819;-.1374,-.5048,-1.5426;-1.4233,-.9459,-.4197;.1687,3.013,-.811;1.2398,2.6913,.9396;3.7389,.7612,-1.5994;-2.5808,-.6635,.126;-2.6686,-1.2434,.9128;.2446,.5815,-2.5465;-.1716,1.4162,-2.2488;-2.5637,.2862,.4311;1.1961,.7211,-2.4384;1.5348,3.0186,.0735;2.1092,2.3277,-.2913;-.6745,2.8566,-1.3217;-.87,3.67,-1.7902;2.8415,.804,-1.2649;2.6493,-.0683,-.887;-2.3675,-2.4986,2.1439;-2.8832,-3.2829,1.9485;-1.457,-2.739,1.9388;-2.2974,1.8681,.7925;-1.9041,2.2812,.0051;-1.5995,1.9298,1.46;.2416,1.7463,2.2214;.4065,1.7719,3.1662;.3965,.8298,1.9371; -1010.55988810 1096.99332832 -2107.55321641 -3586.87380887 1479.32059246 -2015.00155118 1004.44166309 2.00609117 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-11.5828 -11.5548 -11.1352 -10.9710 -10.8669 -10.5502 -10.5087 -10.2353 -10.1943 -10.1572 -9.9123 2.2123 2.9975 3.2457 3.4609 4.9174 5.3192 5.5259 5.6182 6.1827 6.5755 6.7714 7.5841 7.7732 8.1030 8.4051 8.5481 8.9897 9.1800 9.3767 9.6955 10.6268 11.1311 12.1025 12.8273 14.5068 15.0117 21.0449 22.3800 22.6513 22.9090 23.2660 23.5731 23.7211 23.9499 24.1440 24.4777 24.5207 24.8481 25.2126 25.6367 25.7884 25.9419 26.0057 26.2566 26.7278 27.3754 27.5881 27.8805 28.0202 28.4435 28.8650 28.8951 29.4731 29.8185 30.1401 30.2731 30.6542 30.9689 31.0398 31.3441 31.6806 31.9284 32.1227 32.5901 32.8175 32.8923 33.0785 33.4311 33.6551 34.0738 34.2329 34.8158 34.9954 35.5075 35.7202 36.0848 36.5683 36.6658 36.7784 36.9900 37.4414 37.7805 38.8397 40.1607 40.9843 41.3632 41.7755 42.3011 44.9182 46.1647 46.3285 47.1977 47.3668 47.5450 47.6473 47.7082 47.8228 47.8508 47.9346 47.9426 48.0339 48.1325 48.1751 48.3492 48.3834 48.4307 48.5767 48.6266 48.7920 48.8334 48.9900 49.1107 49.4169 49.4959 49.6765 50.2841 50.6326 51.3734 51.7594 52.4549 53.0403 53.1051 53.2047 53.4595 53.7857 53.8309 54.2948 54.7382 55.5770 57.0199 61.1808 65.5302 66.0402 67.0791 67.2808 67.5689 67.9797 68.5981 68.9939 69.4156 69.6862 70.0043 71.6358 73.0167 73.4073 73.5589 73.6843 74.1542 75.2262 75.5191 75.8194 77.9110 81.8207 83.7448 87.5349 89.0116 89.6966 270.7599 687.4127 688.6544 690.6317 691.8710 692.3467 693.3744 695.6304 696.4840 699.3616 890.4357 891.5545 899.1000 -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 0.748785 -0.411672 -0.390471 -0.373982 -0.810793 0.510000 0.520632 0.463569 0.451042 0.438740 -0.911880 0.463763 -0.883077 0.458312 0.473935 0.441780 -0.889016 0.447396 -0.884475 0.434319 -0.870799 0.476595 -0.840068 0.431444 0.460571 -0.883655 0.449306 0.439749 -0.870479 0.438923 0.471506 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 4.2512 9.4117 9.3905 9.3740 8.8108 0.4900 0.4794 0.5364 0.5490 0.5613 8.9119 0.5362 8.8831 0.5417 0.5261 0.5582 8.8890 0.5526 8.8845 0.5657 8.8708 0.5234 8.8401 0.5686 0.5394 8.8837 0.5507 0.5603 8.8705 0.5611 0.5285 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 0.7488 -0.4117 -0.3905 -0.3740 -0.8108 0.5100 0.5206 0.4636 0.4510 0.4387 -0.9119 0.4638 -0.8831 0.4583 0.4739 0.4418 -0.8890 0.4474 -0.8845 0.4343 -0.8708 0.4766 -0.8401 0.4314 0.4606 -0.8837 0.4493 0.4397 -0.8705 0.4389 0.4715 3.5823 0.9965 1.0255 1.0387 1.8107 0.7660 0.7384 0.8111 0.8128 0.7907 1.6631 0.8086 1.6833 0.8121 0.8042 0.8166 1.6639 0.8143 1.6818 0.7936 1.6828 0.7849 1.6954 0.7948 0.7905 1.6686 0.8145 0.8184 1.6906 0.7902 0.7944 3.5823 0.9965 1.0255 1.0387 1.8107 0.7660 0.7384 0.8111 0.8128 0.7907 1.6631 0.8086 1.6833 0.8121 0.8042 0.8166 1.6639 0.8143 1.6818 0.7936 1.6828 0.7849 1.6954 0.7948 0.7905 1.6686 0.8145 0.8184 1.6906 0.7902 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8480 0.8888 0.9492 0.8047 0.1072 0.5275 0.4164 0.2277 0.3142 0.1973 0.6089 0.7051 0.1078 0.7891 0.6641 0.6139 0.1416 0.6754 0.7282 0.1345 0.1868 0.7183 0.7907 0.1075 0.6813 0.7960 0.7305 0.7076 0.7307 0.7885 0.6759 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 10 11 10 14 11 22 12 13 12 15 13 18 14 25 16 17 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013364398 -1010.460492355779 -6.53744 7.38767 0.85023 18.32373 -17.34875 0.97498 -1.97582 2.38801 0.41219 1.35771 3.45102 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5961,-1.6285,.1567;.682,-.7255,1.2484;1.8497,-1.6768,-.4582;.2118,-2.8634,.6481;-.4147,-1.1696,-.8188;-.1379,-.5064,-1.5429;-1.4233,-.9454,-.4202;.1639,3.0167,-.803;1.2391,2.693,.9369;3.7388,.7594,-1.5997;-2.5811,-.6648,.1267;-2.6634,-1.2403,.9173;.244,.5805,-2.5481;-.1725,1.4145,-2.2496;-2.566,.2867,.4262;1.1952,.7205,-2.4388;1.535,3.0194,.0708;2.1094,2.3278,-.2925;-.6728,2.8571,-1.324;-.8692,3.6706,-1.7926;2.8422,.8038,-1.2627;2.6493,-.0683,-.884;-2.3679,-2.5006,2.1444;-2.8837,-3.2846,1.9459;-1.457,-2.7396,1.9358;-2.2959,1.8678,.7927;-1.9018,2.282,.0062;-1.5998,1.9299,1.4619;.2414,1.7462,2.2223;.4101,1.7713,3.166;.3926,.8289,1.9384; 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 1096.8988612940 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 1.772e-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 0.031 sec Total time needed 0.044 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5961,-1.6285,.1567;.682,-.7255,1.2484;1.8497,-1.6768,-.4582;.2118,-2.8634,.6481;-.4147,-1.1696,-.8188;-.1379,-.5064,-1.5429;-1.4233,-.9454,-.4202;.1639,3.0167,-.803;1.2391,2.693,.9369;3.7388,.7594,-1.5997;-2.5811,-.6648,.1267;-2.6634,-1.2403,.9173;.244,.5805,-2.5481;-.1725,1.4145,-2.2496;-2.566,.2867,.4262;1.1952,.7205,-2.4388;1.535,3.0194,.0708;2.1094,2.3278,-.2925;-.6728,2.8571,-1.324;-.8692,3.6706,-1.7926;2.8422,.8038,-1.2627;2.6493,-.0683,-.884;-2.3679,-2.5006,2.1444;-2.8837,-3.2846,1.9459;-1.457,-2.7396,1.9358;-2.2959,1.8678,.7927;-1.9018,2.282,.0062;-1.5998,1.9299,1.4619;.2414,1.7462,2.2223;.4101,1.7713,3.166;.3926,.8289,1.9384; -1010.55988517 1096.89886129 -2107.45874647 -3586.67512205 1479.21637558 -2014.99784772 1004.43796255 2.00609487 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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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5957,-1.6277,.1574;.6827,-.7241,1.2477;1.8495,-1.6768,-.4583;.2114,-2.8629,.6498;-.4153,-1.1704,-.8184;-.139,-.508,-1.5429;-1.4238,-.9466,-.4205;.1708,3.0167,-.8123;1.2383,2.6928,.9358;3.738,.7579,-1.5992;-2.5816,-.6646,.1272;-2.6636,-1.2415,.9168;.2419,.5804,-2.5488;-.1732,1.4146,-2.2491;-2.5642,.2859,.4287;1.1932,.7199,-2.4396;1.534,3.021,.0705;2.1098,2.3306,-.2932;-.6733,2.8595,-1.3219;-.8704,3.6703,-1.7954;2.8426,.804,-1.259;2.6489,-.0682,-.8806;-2.3665,-2.5019,2.1435;-2.8842,-3.2845,1.9427;-1.4558,-2.7422,1.9324;-2.2952,1.8687,.7935;-1.9004,2.2829,.0075;-1.601,1.9315,1.4644;.2388,1.7456,2.2241;.4141,1.7709,3.1664;.3913,.8285,1.9399; 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 1096.8292511012 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 1.773e-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 0.012 sec Total time needed 0.029 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 4.2503 9.4108 9.3912 9.3748 8.8103 0.4899 0.4795 0.5361 0.5492 0.5614 8.9117 0.5364 8.8825 0.5419 0.5261 0.5587 8.8888 0.5522 8.8847 0.5659 8.8710 0.5234 8.8400 0.5687 0.5395 8.8840 0.5508 0.5600 8.8704 0.5612 0.5287 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 0.7497 -0.4108 -0.3912 -0.3748 -0.8103 0.5101 0.5205 0.4639 0.4508 0.4386 -0.9117 0.4636 -0.8825 0.4581 0.4739 0.4413 -0.8888 0.4478 -0.8847 0.4341 -0.8710 0.4766 -0.8400 0.4313 0.4605 -0.8840 0.4492 0.4400 -0.8704 0.4388 0.4713 3.5810 0.9978 1.0245 1.0379 1.8114 0.7660 0.7386 0.8106 0.8130 0.7908 1.6634 0.8087 1.6838 0.8124 0.8043 0.8168 1.6641 0.8140 1.6814 0.7937 1.6823 0.7849 1.6954 0.7949 0.7909 1.6681 0.8146 0.8181 1.6905 0.7902 0.7944 3.5810 0.9978 1.0245 1.0379 1.8114 0.7660 0.7386 0.8106 0.8130 0.7908 1.6634 0.8087 1.6838 0.8124 0.8043 0.8168 1.6641 0.8140 1.6814 0.7937 1.6823 0.7849 1.6954 0.7949 0.7909 1.6681 0.8146 0.8181 1.6905 0.7902 0.7944 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8495 0.8876 0.9473 0.8048 0.1070 0.5280 0.4165 0.2273 0.3143 0.1974 0.6083 0.7058 0.1073 0.7892 0.6639 0.6144 0.1420 0.6758 0.7291 0.1345 0.1864 0.7179 0.7907 0.1077 0.6811 0.7961 0.7299 0.7076 0.7306 0.7887 0.6763 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 10 11 10 14 11 22 12 13 12 15 13 18 14 25 16 17 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013360837 -1010.460517869649 -6.53336 7.38965 0.85629 18.31284 -17.33955 0.97330 -1.99486 2.39292 0.39806 1.35609 3.44691 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5958,-1.6277,.1577;.683,-.7236,1.2472;1.8493,-1.6769,-.4587;.2118,-2.8629,.6508;-.4157,-1.1712,-.8179;-.1399,-.5089,-1.5425;-1.424,-.9478,-.42;.1688,3.0186,-.8098;1.2385,2.6941,.9347;3.7378,.757,-1.5976;-2.5819,-.6638,.1276;-2.6664,-1.243,.9154;.2414,.5796,-2.5491;-.1736,1.414,-2.2497;-2.5626,.2856,.4322;1.1926,.7192,-2.4399;1.534,3.0214,.0691;2.1097,2.3306,-.2939;-.6725,2.8596,-1.3239;-.8704,3.6703,-1.7967;2.8425,.8039,-1.2576;2.6483,-.0679,-.8786;-2.3651,-2.5026,2.1413;-2.8841,-3.2841,1.9403;-1.4552,-2.745,1.9312;-2.2946,1.8698,.7932;-1.8989,2.284,.0075;-1.6015,1.9332,1.4652;.2389,1.7461,2.2249;.4165,1.7712,3.167;.3912,.8292,1.9402; 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 1096.8177036527 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 1.774e-02 Time for diagonalization 0.042 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.187 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5958,-1.6277,.1577;.683,-.7236,1.2472;1.8493,-1.6769,-.4587;.2118,-2.8629,.6508;-.4157,-1.1712,-.8179;-.1399,-.5089,-1.5425;-1.424,-.9478,-.42;.1688,3.0186,-.8098;1.2385,2.6941,.9347;3.7378,.757,-1.5976;-2.5819,-.6638,.1276;-2.6664,-1.243,.9154;.2414,.5796,-2.5491;-.1736,1.414,-2.2497;-2.5626,.2856,.4322;1.1926,.7192,-2.4399;1.534,3.0214,.0691;2.1097,2.3306,-.2939;-.6725,2.8596,-1.3239;-.8704,3.6703,-1.7967;2.8425,.8039,-1.2576;2.6483,-.0679,-.8786;-2.3651,-2.5026,2.1413;-2.8841,-3.2841,1.9403;-1.4552,-2.745,1.9312;-2.2946,1.8698,.7932;-1.8989,2.284,.0075;-1.6015,1.9332,1.4652;.2389,1.7461,2.2249;.4165,1.7712,3.167;.3912,.8292,1.9402; -1010.55989324 1096.81770365 -2107.37759690 -3586.51035782 1479.13276092 -2014.99559473 1004.43570148 2.00609715 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-11.5855 -11.5622 -11.1497 -10.9673 -10.8654 -10.5436 -10.5051 -10.2424 -10.2031 -10.1631 -9.9106 2.2117 2.9989 3.2449 3.4634 4.9120 5.3152 5.5199 5.6158 6.1845 6.5688 6.7667 7.5702 7.7698 8.0958 8.3941 8.5448 8.9711 9.1896 9.3707 9.6940 10.6105 11.1196 12.0926 12.8179 14.4875 14.9746 21.0406 22.3974 22.6530 22.9202 23.2688 23.5641 23.7203 23.9435 24.1497 24.4713 24.4985 24.8616 25.2063 25.6409 25.7984 25.9412 26.0048 26.2552 26.7195 27.3755 27.5822 27.8676 28.0110 28.4387 28.8627 28.8893 29.4827 29.8070 30.1472 30.2795 30.6531 30.9551 31.0391 31.3326 31.6788 31.9285 32.1215 32.5843 32.8183 32.8878 33.0710 33.4089 33.6539 34.0650 34.2288 34.8221 34.9900 35.5058 35.7033 36.0823 36.5601 36.6576 36.7753 36.9730 37.4285 37.7771 38.8456 40.1575 40.9755 41.3671 41.7568 42.2860 44.9014 46.1314 46.3169 47.1942 47.3660 47.5383 47.6471 47.7091 47.8366 47.8580 47.9396 47.9471 48.0415 48.1318 48.1731 48.3511 48.3815 48.4242 48.5687 48.6287 48.7801 48.8333 48.9775 49.0972 49.4118 49.4848 49.6777 50.2804 50.6166 51.3721 51.7712 52.4479 53.0610 53.1149 53.2036 53.4628 53.7794 53.8244 54.2819 54.7502 55.5707 56.9790 61.1714 65.5436 66.0130 67.0524 67.2584 67.5754 67.9440 68.5891 68.9962 69.3969 69.6788 69.9963 71.6293 72.9962 73.3892 73.5562 73.6848 74.1393 75.2157 75.5435 75.8210 77.8571 81.7874 83.7198 87.5350 88.9835 89.6502 270.7390 687.4147 688.6650 690.6382 691.8648 692.3356 693.3593 695.6255 696.4625 699.3305 890.4331 891.5140 899.0653 -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 0.749679 -0.410463 -0.391292 -0.374900 -0.810133 0.510109 0.520551 0.463920 0.450630 0.438605 -0.911717 0.463592 -0.882545 0.458192 0.473866 0.441290 -0.888774 0.447894 -0.884757 0.434180 -0.871030 0.476648 -0.840144 0.431263 0.460548 -0.883946 0.449125 0.440028 -0.870384 0.438716 0.471249 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 4.2503 9.4105 9.3913 9.3749 8.8101 0.4899 0.4794 0.5361 0.5494 0.5614 8.9117 0.5364 8.8825 0.5418 0.5261 0.5587 8.8888 0.5521 8.8848 0.5658 8.8710 0.5234 8.8401 0.5687 0.5395 8.8839 0.5509 0.5600 8.8704 0.5613 0.5288 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 0.7497 -0.4105 -0.3913 -0.3749 -0.8101 0.5101 0.5206 0.4639 0.4506 0.4386 -0.9117 0.4636 -0.8825 0.4582 0.4739 0.4413 -0.8888 0.4479 -0.8848 0.4342 -0.8710 0.4766 -0.8401 0.4313 0.4605 -0.8839 0.4491 0.4400 -0.8704 0.4387 0.4712 3.5811 0.9982 1.0244 1.0378 1.8116 0.7661 0.7387 0.8105 0.8131 0.7908 1.6635 0.8087 1.6838 0.8122 0.8043 0.8168 1.6641 0.8140 1.6813 0.7937 1.6822 0.7849 1.6953 0.7949 0.7908 1.6680 0.8148 0.8181 1.6903 0.7903 0.7945 3.5811 0.9982 1.0244 1.0378 1.8116 0.7661 0.7387 0.8105 0.8131 0.7908 1.6635 0.8087 1.6838 0.8122 0.8043 0.8168 1.6641 0.8140 1.6813 0.7937 1.6822 0.7849 1.6953 0.7949 0.7908 1.6680 0.8148 0.8181 1.6903 0.7903 0.7945 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8500 0.8874 0.9470 0.8047 0.1068 0.5281 0.4168 0.2272 0.3141 0.1973 0.6082 0.7060 0.1071 0.7892 0.6640 0.6146 0.1419 0.6757 0.7293 0.1343 0.1862 0.7177 0.7907 0.1078 0.6811 0.7961 0.7297 0.7076 0.7308 0.7887 0.6765 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 10 11 10 14 11 22 12 13 12 15 13 18 14 25 16 17 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013359237 -1010.460524540767 -6.53793 7.39113 0.85320 18.31004 -17.33976 0.97028 -1.98962 2.39442 0.40481 1.35398 3.44153 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.596,-1.6278,.158;.6836,-.7232,1.2466;1.849,-1.6772,-.4591;.2124,-2.8629,.6516;-.416,-1.1719,-.8175;-.1404,-.5099,-1.5422;-1.4238,-.9472,-.4195;.1687,3.0194,-.8105;1.2386,2.6957,.9338;3.7375,.7563,-1.5956;-2.5822,-.6643,.1288;-2.6641,-1.2405,.9191;.2407,.5791,-2.5493;-.1742,1.4135,-2.2498;-2.5652,.2866,.4291;1.1918,.7186,-2.4402;1.5341,3.0222,.0679;2.1095,2.3307,-.2946;-.6724,2.8597,-1.3249;-.8709,3.6699,-1.7979;2.8422,.8041,-1.2557;2.6472,-.0677,-.8772;-2.3657,-2.5052,2.1398;-2.8841,-3.2863,1.9369;-1.4559,-2.7465,1.9293;-2.2936,1.8701,.7938;-1.898,2.2841,.0081;-1.6009,1.9339,1.4661;.2402,1.7472,2.2259;.4189,1.7714,3.1679;.3907,.8302,1.9406; 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 1096.7557327576 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 1.774e-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 0.011 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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-11.5860 -11.5632 -11.1512 -10.9674 -10.8658 -10.5443 -10.5052 -10.2433 -10.2046 -10.1650 -9.9098 2.2109 2.9986 3.2474 3.4630 4.9104 5.3126 5.5197 5.6169 6.1863 6.5666 6.7664 7.5677 7.7677 8.0954 8.3950 8.5437 8.9684 9.1875 9.3714 9.6937 10.6065 11.1186 12.0894 12.8221 14.4887 14.9733 21.0428 22.3987 22.6547 22.9225 23.2623 23.5617 23.7243 23.9444 24.1461 24.4713 24.4972 24.8670 25.2057 25.6454 25.7995 25.9381 26.0029 26.2554 26.7216 27.3736 27.5810 27.8635 28.0072 28.4314 28.8635 28.8878 29.4852 29.8037 30.1526 30.2812 30.6548 30.9553 31.0401 31.3331 31.6793 31.9308 32.1158 32.5801 32.8169 32.8867 33.0703 33.4058 33.6537 34.0625 34.2306 34.8241 34.9898 35.5064 35.6972 36.0821 36.5571 36.6552 36.7759 36.9742 37.4269 37.7762 38.8401 40.1580 40.9761 41.3568 41.7560 42.2736 44.9043 46.1283 46.3163 47.1902 47.3616 47.5389 47.6486 47.7099 47.8365 47.8587 47.9425 47.9472 48.0438 48.1313 48.1729 48.3513 48.3810 48.4240 48.5667 48.6278 48.7811 48.8280 48.9775 49.0968 49.4112 49.4855 49.6849 50.2806 50.6156 51.3722 51.7755 52.4477 53.0613 53.1143 53.2009 53.4611 53.7794 53.8229 54.2827 54.7492 55.5726 56.9772 61.1670 65.5541 66.0145 67.0543 67.2608 67.5729 67.9411 68.5844 68.9960 69.3926 69.6847 69.9947 71.6241 73.0029 73.3912 73.5627 73.6913 74.1401 75.2001 75.5359 75.8096 77.8462 81.7750 83.7180 87.5430 88.9852 89.6483 270.7410 687.4139 688.6675 690.6404 691.8611 692.3342 693.3556 695.6214 696.4544 699.3275 890.4349 891.5136 899.0681 -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 0.749607 -0.410251 -0.391268 -0.374882 -0.810025 0.510076 0.520451 0.463944 0.450597 0.438596 -0.911805 0.463731 -0.882492 0.458199 0.473905 0.441215 -0.888815 0.447995 -0.884819 0.434210 -0.871095 0.476687 -0.840281 0.431346 0.460564 -0.884013 0.449046 0.440017 -0.870344 0.438721 0.471184 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 4.2504 9.4103 9.3913 9.3749 8.8100 0.4899 0.4795 0.5361 0.5494 0.5614 8.9118 0.5363 8.8825 0.5418 0.5261 0.5588 8.8888 0.5520 8.8848 0.5658 8.8711 0.5233 8.8403 0.5687 0.5394 8.8840 0.5510 0.5600 8.8703 0.5613 0.5288 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 0.7496 -0.4103 -0.3913 -0.3749 -0.8100 0.5101 0.5205 0.4639 0.4506 0.4386 -0.9118 0.4637 -0.8825 0.4582 0.4739 0.4412 -0.8888 0.4480 -0.8848 0.4342 -0.8711 0.4767 -0.8403 0.4313 0.4606 -0.8840 0.4490 0.4400 -0.8703 0.4387 0.4712 3.5812 0.9985 1.0244 1.0378 1.8118 0.7662 0.7388 0.8104 0.8131 0.7909 1.6634 0.8085 1.6838 0.8122 0.8043 0.8168 1.6641 0.8139 1.6813 0.7937 1.6821 0.7849 1.6951 0.7949 0.7909 1.6679 0.8148 0.8181 1.6903 0.7903 0.7945 3.5812 0.9985 1.0244 1.0378 1.8118 0.7662 0.7388 0.8104 0.8131 0.7909 1.6634 0.8085 1.6838 0.8122 0.8043 0.8168 1.6641 0.8139 1.6813 0.7937 1.6821 0.7849 1.6951 0.7949 0.7909 1.6679 0.8148 0.8181 1.6903 0.7903 0.7945 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8505 0.8874 0.9470 0.8044 0.1066 0.5283 0.4170 0.2270 0.3140 0.1973 0.6082 0.7062 0.1069 0.7892 0.6638 0.6149 0.1419 0.6757 0.7296 0.1344 0.1859 0.7175 0.7907 0.1078 0.6810 0.7961 0.7297 0.7076 0.7308 0.7887 0.6767 0 1 0 2 0 3 0 4 1 30 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 10 11 10 14 11 22 12 13 12 15 13 18 14 25 16 17 18 19 18 26 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013357615 -1010.460529748390 -6.54115 7.39338 0.85223 18.31375 -17.34045 0.97330 -1.99199 2.39489 0.40291 1.35497 3.44407 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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5961,-1.628,.1581;.6837,-.7233,1.2465;1.8489,-1.6771,-.4594;.2132,-2.8633,.6517;-.4164,-1.1725,-.8174;-.1409,-.5103,-1.5419;-1.4238,-.9474,-.419;.1691,3.0192,-.8117;1.239,2.6966,.9336;3.7374,.7564,-1.5939;-2.5821,-.6637,.1294;-2.6642,-1.2412,.9187;.2401,.5788,-2.5491;-.1746,1.4133,-2.2497;-2.564,.2865,.4312;1.1913,.7181,-2.4404;1.5341,3.0226,.0674;2.1092,2.3308,-.295;-.6725,2.8594,-1.3252;-.8711,3.6696,-1.7986;2.8418,.8043,-1.2548;2.6464,-.0674,-.8765;-2.3667,-2.5067,2.1394;-2.8848,-3.2878,1.9345;-1.4566,-2.7468,1.9279;-2.2935,1.871,.7941;-1.8978,2.2842,.008;-1.6007,1.9351,1.4663;.2411,1.7481,2.2263;.4201,1.7723,3.1682;.3918,.8313,1.9409; 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 1096.6984653742 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 1.774e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.099 sec Total time needed 0.138 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 4.2504 9.4102 9.3912 9.3748 8.8101 0.4899 0.4796 0.5361 0.5494 0.5614 8.9118 0.5363 8.8825 0.5418 0.5261 0.5588 8.8888 0.5520 8.8848 0.5658 8.8711 0.5233 8.8403 0.5686 0.5394 8.8840 0.5509 0.5600 8.8703 0.5613 0.5288 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 0.7496 -0.4102 -0.3912 -0.3748 -0.8101 0.5101 0.5204 0.4639 0.4506 0.4386 -0.9118 0.4637 -0.8825 0.4582 0.4739 0.4412 -0.8888 0.4480 -0.8848 0.4342 -0.8711 0.4767 -0.8403 0.4314 0.4606 -0.8840 0.4491 0.4400 -0.8703 0.4387 0.4712 3.5813 0.9985 1.0245 1.0379 1.8117 0.7661 0.7388 0.8104 0.8131 0.7909 1.6635 0.8086 1.6838 0.8122 0.8043 0.8168 1.6641 0.8139 1.6813 0.7937 1.6821 0.7849 1.6952 0.7949 0.7909 1.6679 0.8148 0.8181 1.6903 0.7903 0.7945 3.5813 0.9985 1.0245 1.0379 1.8117 0.7661 0.7388 0.8104 0.8131 0.7909 1.6635 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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:1,2,3,4,11,5,7;19;17;21;13;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3HH2HHHO3HOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.5961,-1.628,.1581;.6837,-.7233,1.2465;1.8489,-1.6771,-.4594;.2132,-2.8633,.6517;-.4164,-1.1725,-.8174;-.1409,-.5103,-1.5419;-1.4238,-.9474,-.419;.1691,3.0192,-.8117;1.239,2.6966,.9336;3.7374,.7564,-1.5939;-2.5821,-.6637,.1294;-2.6642,-1.2412,.9187;.2401,.5788,-2.5491;-.1746,1.4133,-2.2497;-2.564,.2865,.4312;1.1913,.7181,-2.4404;1.5341,3.0226,.0674;2.1092,2.3308,-.295;-.6725,2.8594,-1.3252;-.8711,3.6696,-1.7986;2.8418,.8043,-1.2548;2.6464,-.0674,-.8765;-2.3667,-2.5067,2.1394;-2.8848,-3.2878,1.9345;-1.4566,-2.7468,1.9279;-2.2935,1.871,.7941;-1.8978,2.2842,.008;-1.6007,1.9351,1.4663;.2411,1.7481,2.2263;.4201,1.7723,3.1682;.3918,.8313,1.9409; 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 1096.6984653742 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 1.774e-02 Time for diagonalization 0.029 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 0.051 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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