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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1426,.1039,2.4999;-1.967,.5287,3.3417;-1.87,.7258,1.804;-1.0168,-.1886,-.4717;1.6835,-.8973,-2.3745;2.3251,-1.2776,2.753;-2.0423,3.2784,-1.2967;-2.259,4.1284,-.9048;-.7993,-1.1456,-.7057;-.8512,-1.6453,.1607;-2.7279,3.1025,-1.9454;.2535,-1.1492,-1.0835;1.501,-1.034,-1.4124;1.8371,-.2665,-.9054;-1.0295,1.2798,.1835;-1.4116,2.0162,-.3464;1.583,-.744,2.4626;.8401,-1.3525,2.317;-.8498,-2.0284,1.7637;-1.229,-2.869,2.0349;-1.408,-1.3016,2.161;1.9697,-.6366,-4.0018;1.3622,-1.0083,-4.6458;2.8521,-.8179,-4.3348;1.7522,.9575,.4493;2.4272,1.6282,.5777;1.7725,.3683,1.2466;-.0754,1.4501,.2972; 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 595.4209165960 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 2.334e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.060 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1426,.1039,2.4999;-1.967,.5287,3.3417;-1.87,.7258,1.804;-1.0168,-.1886,-.4717;1.6835,-.8973,-2.3745;2.3251,-1.2776,2.753;-2.0423,3.2784,-1.2967;-2.259,4.1284,-.9048;-.7993,-1.1456,-.7057;-.8512,-1.6453,.1607;-2.7279,3.1025,-1.9454;.2535,-1.1492,-1.0835;1.501,-1.034,-1.4124;1.8371,-.2665,-.9054;-1.0295,1.2798,.1835;-1.4116,2.0162,-.3464;1.583,-.744,2.4626;.8401,-1.3525,2.317;-.8498,-2.0284,1.7637;-1.229,-2.869,2.0349;-1.408,-1.3016,2.161;1.9697,-.6366,-4.0018;1.3622,-1.0083,-4.6458;2.8521,-.8179,-4.3348;1.7522,.9575,.4493;2.4272,1.6282,.5777;1.7725,.3683,1.2466;-.0754,1.4501,.2972; -686.92842100 595.42091660 -1282.34933759 -2120.93022131 838.58088372 -1369.65461704 682.72619605 2.00615507 44.999891971850 44.999891971850 89.999783943700 -45.140686327572 -4.024826410450 -49.165512738022 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0.6278 0.1587 0.7845 0.7773 0.7772 0.1495 0.6058 0.4371 0.1804 0.3168 0.6684 0.1278 0.6405 0.6846 0.6970 0.1669 0.1054 0.7718 0.6055 0.7763 0.7755 0.7811 0.6270 0.1158 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 15 8 9 8 11 9 18 11 12 12 13 13 24 14 15 14 27 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 24 27 -0.009850288 -686.862090212331 0.54500 -0.12823 0.41677 0.91748 -0.30524 0.61224 -0.16270 -0.62976 -0.79246 1.08467 2.75702 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1411,.1031,2.4991;-1.9655,.5271,3.342;-1.8685,.7257,1.8039;-1.0158,-.1879,-.4728;1.6827,-.8975,-2.373;2.3234,-1.2748,2.7542;-2.0443,3.2793,-1.294;-2.2618,4.1286,-.9036;-.7995,-1.1453,-.706;-.8547,-1.6449,.1602;-2.7266,3.1039,-1.9459;.2546,-1.1518,-1.0801;1.5016,-1.0343,-1.4106;1.837,-.2659,-.9043;-1.0287,1.2807,.1849;-1.4115,2.0169,-.3453;1.5811,-.742,2.4617;.8391,-1.3514,2.3143;-.8501,-2.0292,1.7628;-1.2274,-2.8707,2.034;-1.4107,-1.3033,2.1583;1.9708,-.6374,-4.0002;1.3615,-1.0061,-4.6444;2.8523,-.8224,-4.3335;1.7516,.959,.4487;2.4276,1.6291,.5749;1.777,.366,1.2434;-.0743,1.4505,.2952; 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 595.4966944789 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 2.335e-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 0.022 sec Total time needed 0.030 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1411,.1031,2.4991;-1.9655,.5271,3.342;-1.8685,.7257,1.8039;-1.0158,-.1879,-.4728;1.6827,-.8975,-2.373;2.3234,-1.2748,2.7542;-2.0443,3.2793,-1.294;-2.2618,4.1286,-.9036;-.7995,-1.1453,-.706;-.8547,-1.6449,.1602;-2.7266,3.1039,-1.9459;.2546,-1.1518,-1.0801;1.5016,-1.0343,-1.4106;1.837,-.2659,-.9043;-1.0287,1.2807,.1849;-1.4115,2.0169,-.3453;1.5811,-.742,2.4617;.8391,-1.3514,2.3143;-.8501,-2.0292,1.7628;-1.2274,-2.8707,2.034;-1.4107,-1.3033,2.1583;1.9708,-.6374,-4.0002;1.3615,-1.0061,-4.6444;2.8523,-.8224,-4.3335;1.7516,.959,.4487;2.4276,1.6291,.5749;1.777,.366,1.2434;-.0743,1.4505,.2952; -686.92844659 595.49669448 -1282.42514106 -2121.08220253 838.65706147 -1369.65501292 682.72656633 2.00615456 44.999892565223 44.999892565223 89.999785130446 -45.140773279636 -4.024863116940 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0.1016 0.5944 0.1958 0.6278 0.1587 0.7846 0.7772 0.7773 0.1493 0.6057 0.4372 0.1806 0.3167 0.6682 0.1282 0.6407 0.6844 0.6969 0.1672 0.1055 0.7719 0.6053 0.7764 0.7754 0.7810 0.6267 0.1158 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 15 8 9 8 11 9 18 11 12 12 13 13 24 14 15 14 27 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 24 27 -0.009852733 -686.862087706487 0.54790 -0.12874 0.41916 0.90966 -0.30435 0.60531 -0.17330 -0.62670 -0.80000 1.08724 2.76356 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1399,.1019,2.4976;-1.9646,.5246,3.3415;-1.8657,.7249,1.8034;-1.017,-.1881,-.4726;1.6837,-.8994,-2.3709;2.3218,-1.2726,2.7537;-2.0459,3.2806,-1.2915;-2.2652,4.1288,-.9014;-.8003,-1.1449,-.7065;-.8542,-1.6454,.1592;-2.7255,3.1052,-1.9461;.2536,-1.1503,-1.0812;1.5017,-1.0359,-1.4087;1.8371,-.2671,-.9028;-1.0274,1.2815,.1855;-1.4098,2.0185,-.3441;1.5796,-.7407,2.459;.8377,-1.3503,2.3118;-.8509,-2.0307,1.761;-1.2275,-2.8722,2.0331;-1.4095,-1.3043,2.1585;1.9721,-.6389,-3.998;1.3607,-1.0037,-4.6426;2.8525,-.8278,-4.3319;1.7534,.959,.4459;2.4285,1.6303,.5713;1.7737,.3713,1.2448;-.0728,1.4509,.2956; 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 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(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 2.334e-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 0.012 sec Total time needed 0.018 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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50.9310 61.7973 61.8868 63.8636 64.3805 65.7578 66.3941 66.5514 66.6854 67.2871 68.9707 69.0095 69.3149 69.4971 71.8538 71.9576 72.1571 72.5950 72.7551 76.8640 683.1375 684.4708 684.7538 686.4719 689.6027 691.0994 691.2066 692.1964 694.6724 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 -0.856317 0.445219 0.460430 0.485133 0.486225 0.445085 -0.828005 0.452444 -0.883613 0.490146 0.452400 0.506305 -0.905007 0.469582 -0.922105 0.483000 -0.865926 0.457931 -0.889377 0.457767 0.480078 -0.825110 0.453333 0.454559 -0.889512 0.448280 0.475340 0.461711 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 8.8563 0.5548 0.5396 0.5149 0.5138 0.5549 8.8280 0.5476 8.8836 0.5099 0.5476 0.4937 8.9050 0.5304 8.9221 0.5170 8.8659 0.5421 8.8894 0.5422 0.5199 8.8251 0.5467 0.5454 8.8895 0.5517 0.5247 0.5383 8.0000 1.0000 1.0000 1.0000 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0.5948 0.1954 0.6280 0.1587 0.7844 0.7772 0.7772 0.1491 0.6056 0.4370 0.1806 0.3171 0.6679 0.1284 0.6408 0.6844 0.6968 0.1670 0.1056 0.7718 0.6051 0.7764 0.7754 0.7809 0.6266 0.1160 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 15 8 9 8 11 9 18 11 12 12 13 13 24 14 15 14 27 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 24 27 -0.009856053 -686.862089560707 0.54529 -0.12797 0.41732 0.91493 -0.30558 0.60935 -0.16765 -0.62628 -0.79393 1.08434 2.75616 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1387,.101,2.4971;-1.9629,.5229,3.3408;-1.8636,.7241,1.8031;-1.0179,-.1884,-.4725;1.6855,-.9008,-2.3687;2.3194,-1.2694,2.7537;-2.0461,3.2823,-1.29;-2.2686,4.1295,-.8976;-.8009,-1.1448,-.7072;-.854,-1.6461,.1582;-2.7245,3.1059,-1.9457;.2529,-1.1492,-1.0824;1.5019,-1.037,-1.4069;1.837,-.2681,-.9008;-1.027,1.2821,.1855;-1.4102,2.0193,-.3426;1.5776,-.7384,2.4571;.8365,-1.3488,2.3092;-.8512,-2.0318,1.7595;-1.2272,-2.8736,2.0316;-1.4095,-1.3053,2.1577;1.9733,-.6405,-3.996;1.3602,-1.0018,-4.6407;2.8528,-.8335,-4.33;1.7534,.9605,.4442;2.4295,1.6309,.5686;1.7744,.3719,1.2424;-.0725,1.4523,.2962; 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 595.6513379979 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 2.334e-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 0.561 sec Total time needed 0.567 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1387,.101,2.4971;-1.9629,.5229,3.3408;-1.8636,.7241,1.8031;-1.0179,-.1884,-.4725;1.6855,-.9008,-2.3687;2.3194,-1.2694,2.7537;-2.0461,3.2823,-1.29;-2.2686,4.1295,-.8976;-.8009,-1.1448,-.7072;-.854,-1.6461,.1582;-2.7245,3.1059,-1.9457;.2529,-1.1492,-1.0824;1.5019,-1.037,-1.4069;1.837,-.2681,-.9008;-1.027,1.2821,.1855;-1.4102,2.0193,-.3426;1.5776,-.7384,2.4571;.8365,-1.3488,2.3092;-.8512,-2.0318,1.7595;-1.2272,-2.8736,2.0316;-1.4095,-1.3053,2.1577;1.9733,-.6405,-3.996;1.3602,-1.0018,-4.6407;2.8528,-.8335,-4.33;1.7534,.9605,.4442;2.4295,1.6309,.5686;1.7744,.3719,1.2424;-.0725,1.4523,.2962; -686.92848416 595.65133800 -1282.57982216 -2121.38935785 838.80953568 -1369.65501339 682.72652922 2.00615467 44.999888808233 44.999888808233 89.999777616466 -45.140807899317 -4.024912924381 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50.9288 61.7972 61.8694 63.8750 64.3876 65.7557 66.3954 66.5567 66.6919 67.2850 68.9704 68.9871 69.3205 69.5010 71.8529 71.9606 72.1578 72.5946 72.7552 76.8634 683.1345 684.4721 684.7534 686.4724 689.6043 691.1026 691.2061 692.1982 694.6742 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 -0.856333 0.445223 0.460391 0.485173 0.486206 0.445105 -0.828010 0.452436 -0.883596 0.490195 0.452401 0.506206 -0.905005 0.469545 -0.922141 0.482953 -0.865947 0.457920 -0.889449 0.457813 0.480112 -0.825103 0.453340 0.454549 -0.889462 0.448345 0.475335 0.461798 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 8.8563 0.5548 0.5396 0.5148 0.5138 0.5549 8.8280 0.5476 8.8836 0.5098 0.5476 0.4938 8.9050 0.5305 8.9221 0.5170 8.8659 0.5421 8.8894 0.5422 0.5199 8.8251 0.5467 0.5455 8.8895 0.5517 0.5247 0.5382 8.0000 1.0000 1.0000 1.0000 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0.1020 0.5950 0.1951 0.6280 0.1587 0.7844 0.7772 0.7772 0.1491 0.6055 0.4368 0.1806 0.3173 0.6676 0.1287 0.6408 0.6844 0.6968 0.1671 0.1057 0.7717 0.6050 0.7764 0.7754 0.7809 0.6265 0.1160 0 1 0 2 0 20 2 14 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 15 8 9 8 11 9 18 11 12 12 13 13 24 14 15 14 27 16 17 16 26 17 18 18 19 18 20 21 22 21 23 24 25 24 26 24 27 -0.009859211 -686.862090706025 0.54542 -0.12739 0.41802 0.91127 -0.30580 0.60547 -0.16525 -0.62578 -0.79103 1.08031 2.74592 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:9,13,12;1;17;7;15;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2O3HOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5s12;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1387,.101,2.4971;-1.9629,.5229,3.3408;-1.8636,.7241,1.8031;-1.0179,-.1884,-.4725;1.6855,-.9008,-2.3687;2.3194,-1.2694,2.7537;-2.0461,3.2823,-1.29;-2.2686,4.1295,-.8976;-.8009,-1.1448,-.7072;-.854,-1.6461,.1582;-2.7245,3.1059,-1.9457;.2529,-1.1492,-1.0824;1.5019,-1.037,-1.4069;1.837,-.2681,-.9008;-1.027,1.2821,.1855;-1.4102,2.0193,-.3426;1.5776,-.7384,2.4571;.8365,-1.3488,2.3092;-.8512,-2.0318,1.7595;-1.2272,-2.8736,2.0316;-1.4095,-1.3053,2.1577;1.9733,-.6405,-3.996;1.3602,-1.0018,-4.6407;2.8528,-.8335,-4.33;1.7534,.9605,.4442;2.4295,1.6309,.5686;1.7744,.3719,1.2424;-.0725,1.4523,.2962; 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 595.6513379979 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 2.334e-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 0.099 sec Total time needed 0.125 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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