Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5943,.4571,1.5726;-3.4058,.2515,2.0403;-1.8631,.2011,2.1488;.9583,.8207,1.7492;1.755,-1.6894,-.8049;-.2884,-2.7929,-.0638;-3.286,-.4923,-2.9634;-4.2453,-.5003,-2.9435;1.431,1.5261,1.2266;2.3553,1.1319,.8756;-3.0383,-.2299,-3.8527;.8256,1.8019,.4315;2.6362,-1.4186,-1.1157;3.1464,-2.2192,-1.2531;.1135,-.488,2.3196;.4656,-.9024,3.1121;.0755,-1.9054,-.0034;-.5791,-1.3022,-.4439;3.5036,.4947,.4235;4.1569,1.0553,-.0035;3.2735,-.2491,-.1993;-1.6451,-.0773,-.8539;-2.2558,-.2128,-1.6111;-2.18,.0775,-.0418;-.0418,2.0681,-.7182;-.5525,2.8807,-.6758;-.6714,1.3276,-.8898;.1373,-1.1548,1.5973; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 601.8888798877 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 2.304e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5943,.4571,1.5726;-3.4058,.2515,2.0403;-1.8631,.2011,2.1488;.9583,.8207,1.7492;1.755,-1.6894,-.8049;-.2884,-2.7929,-.0638;-3.286,-.4923,-2.9634;-4.2453,-.5003,-2.9435;1.431,1.5261,1.2266;2.3553,1.1319,.8756;-3.0383,-.2299,-3.8527;.8256,1.8019,.4315;2.6362,-1.4186,-1.1157;3.1464,-2.2192,-1.2531;.1135,-.488,2.3196;.4656,-.9024,3.1121;.0755,-1.9054,-.0034;-.5791,-1.3022,-.4439;3.5036,.4947,.4235;4.1569,1.0553,-.0035;3.2735,-.2491,-.1993;-1.6451,-.0773,-.8539;-2.2558,-.2128,-1.6111;-2.18,.0775,-.0418;-.0418,2.0681,-.7182;-.5525,2.8807,-.6758;-.6714,1.3276,-.8898;.1373,-1.1548,1.5973; -686.93032866 601.88887989 -1288.81920855 -2133.60080658 844.78159803 -1369.66574452 682.73541586 2.00614427 44.999970653354 44.999970653354 89.999941306709 -45.144407819597 -4.025510791158 -49.169918610754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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65.4163 65.9662 66.2104 68.0003 68.3404 68.9998 69.3378 69.5563 69.9542 70.9136 71.4435 72.3556 72.6127 74.9484 76.8600 682.9119 685.1657 685.5441 686.9425 688.7557 690.4685 691.8375 693.0365 694.4886 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 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 H -0.852890 0.446893 0.451398 0.489695 0.458989 0.448366 -0.831556 0.451392 -0.887304 0.506695 0.452599 0.500193 -0.862741 0.444210 -0.876011 0.457552 -0.883304 0.479245 -0.877465 0.457692 0.483137 -0.933571 0.483127 0.470663 -0.871814 0.452463 0.475524 0.466824 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 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 H 8.8529 0.5531 0.5486 0.5103 0.5410 0.5516 8.8316 0.5486 8.8873 0.4933 0.5474 0.4998 8.8627 0.5558 8.8760 0.5424 8.8833 0.5208 8.8775 0.5423 0.5169 8.9336 0.5169 0.5293 8.8718 0.5475 0.5245 0.5332 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.4897 0.5305 0.2707 0.2413 0.7845 0.1786 0.7726 0.6525 0.6230 0.1457 0.1663 0.7718 0.6089 0.6465 0.6434 0.1553 0.7765 0.6385 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009949281 -686.865185269888 -1.99566 0.61180 -1.38386 -1.69740 0.60714 -1.09026 -0.48911 0.19393 -0.29519 1.78630 4.54042 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5935,.4547,1.572;-3.4058,.2525,2.0399;-1.8631,.2002,2.1498;.9578,.821,1.7491;1.753,-1.6904,-.8037;-.289,-2.794,-.0624;-3.2836,-.4922,-2.9638;-4.2428,-.4985,-2.943;1.4305,1.527,1.2269;2.3542,1.1327,.8754;-3.0361,-.2298,-3.853;.825,1.8028,.4319;2.6337,-1.419,-1.115;3.1442,-2.2192,-1.2535;.114,-.4884,2.319;.467,-.9019,3.1117;.0745,-1.9064,-.0026;-.58,-1.3034,-.4438;3.5027,.4947,.4229;4.1559,1.0553,-.004;3.2713,-.2478,-.2009;-1.6445,-.0781,-.8544;-2.2557,-.2146,-1.611;-2.1792,.0795,-.0427;-.0418,2.0686,-.7182;-.5524,2.8809,-.6751;-.6714,1.3282,-.8888;.1418,-1.1545,1.5963; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 601.9660368415 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 2.305e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.100 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5935,.4547,1.572;-3.4058,.2525,2.0399;-1.8631,.2002,2.1498;.9578,.821,1.7491;1.753,-1.6904,-.8037;-.289,-2.794,-.0624;-3.2836,-.4922,-2.9638;-4.2428,-.4985,-2.943;1.4305,1.527,1.2269;2.3542,1.1327,.8754;-3.0361,-.2298,-3.853;.825,1.8028,.4319;2.6337,-1.419,-1.115;3.1442,-2.2192,-1.2535;.114,-.4884,2.319;.467,-.9019,3.1117;.0745,-1.9064,-.0026;-.58,-1.3034,-.4438;3.5027,.4947,.4229;4.1559,1.0553,-.004;3.2713,-.2478,-.2009;-1.6445,-.0781,-.8544;-2.2557,-.2146,-1.611;-2.1792,.0795,-.0427;-.0418,2.0686,-.7182;-.5524,2.8809,-.6751;-.6714,1.3282,-.8888;.1418,-1.1545,1.5963; -686.93034631 601.96603684 -1288.89638316 -2133.75415469 844.85777153 -1369.66743305 682.73708674 2.00614184 44.999970455536 44.999970455536 89.999940911072 -45.144676454666 -4.025559052024 -49.170235506690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5935,.4547,1.572;-3.4058,.2525,2.0399;-1.8631,.2002,2.1498;.9578,.821,1.7491;1.753,-1.6904,-.8037;-.289,-2.794,-.0624;-3.2836,-.4922,-2.9638;-4.2428,-.4985,-2.943;1.4305,1.527,1.2269;2.3542,1.1327,.8754;-3.0361,-.2298,-3.853;.825,1.8028,.4319;2.6337,-1.419,-1.115;3.1442,-2.2192,-1.2535;.114,-.4884,2.319;.467,-.9019,3.1117;.0745,-1.9064,-.0026;-.58,-1.3034,-.4438;3.5027,.4947,.4229;4.1559,1.0553,-.004;3.2713,-.2478,-.2009;-1.6445,-.0781,-.8544;-2.2557,-.2146,-1.611;-2.1792,.0795,-.0427;-.0418,2.0686,-.7182;-.5524,2.8809,-.6751;-.6714,1.3282,-.8888;.1418,-1.1545,1.5963; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 601.9660368415 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 2.305e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.074 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 5 143.9946 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