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:-2.2637,-.8157,-.2216;-2.6088,.1032,-.0773;-2.9999,-1.422,-.1096;2.0819,.9417,.2205;.1025,-2.4479,4.087;1.7698,-2.6943,-1.423;-2.8108,1.7342,.1045;-2.0692,2.1767,-.335;1.1966,1.2231,.6646;.6951,.3518,.9126;-3.6105,2.1918,-.1642;.6389,1.7193,-.0339;-.2097,-1.6544,3.6462;-.3149,-.9867,4.3274;3.1877,.3559,-.5931;2.8753,-.512,-.915;1.5922,-1.7892,-1.1561;1.0982,-1.8204,-.3183;.0578,-.9915,1.0711;-.8567,-.9934,.6913;-.0096,-1.2746,2.013;-.5178,-.0838,-2.3832;-1.252,-.5101,-1.9153;.2408,-.6708,-2.2583;-.2733,2.1777,-1.1795;.0282,2.9096,-1.7263;-.3541,1.3599,-1.7634;4.0738,.2501,-.2395; 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 618.1299993844 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 2.692e-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 0.021 sec Total time needed 0.040 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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64.2264 66.0282 66.5214 67.9586 68.2997 68.7868 68.9640 69.5902 69.6526 70.0299 71.7102 72.1147 72.5249 74.1592 74.7624 682.9968 684.2286 685.2885 686.9489 688.8740 689.9301 691.6935 692.2839 694.2279 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 -0.888570 0.475870 0.451264 0.498395 0.455065 0.454210 -0.855532 0.456913 -0.878580 0.495480 0.448052 0.499944 -0.833738 0.454973 -0.861649 0.471418 -0.867717 0.460212 -0.941625 0.476977 0.488635 -0.869766 0.452846 0.450349 -0.893765 0.461087 0.480742 0.458508 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 8.8886 0.5241 0.5487 0.5016 0.5449 0.5458 8.8555 0.5431 8.8786 0.5045 0.5519 0.5001 8.8337 0.5450 8.8616 0.5286 8.8677 0.5398 8.9416 0.5230 0.5114 8.8698 0.5472 0.5497 8.8938 0.5389 0.5193 0.5415 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5593 0.2364 0.2154 0.7748 0.1488 0.6734 0.7713 0.1181 0.6939 0.1025 0.6269 0.6352 0.7171 0.7272 0.2025 0.7684 0.5842 0 1 0 2 0 19 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010659902 -686.864966897465 -0.31856 0.54611 0.22755 -1.37158 0.41862 -0.95296 0.88720 0.26856 1.15576 1.51515 3.85122 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:-2.265,-.8127,-.2228;-2.6102,.1047,-.0722;-2.9997,-1.4208,-.1097;2.082,.9441,.2173;.103,-2.4524,4.0864;1.7705,-2.695,-1.4203;-2.8133,1.7368,.1047;-2.0715,2.1821,-.3303;1.1967,1.2235,.6626;.6969,.3522,.9131;-3.6128,2.1914,-.1682;.6371,1.718,-.0353;-.2064,-1.6573,3.6479;-.3143,-.9921,4.3311;3.1888,.3572,-.5952;2.8762,-.5123,-.9123;1.5895,-1.7896,-1.156;1.1015,-1.8204,-.3145;.0551,-.9895,1.074;-.8599,-.9913,.6951;-.0104,-1.2746,2.0155;-.5177,-.0849,-2.3887;-1.253,-.5097,-1.9213;.2401,-.6731,-2.2625;-.2755,2.1746,-1.1815;.0263,2.909,-1.7244;-.341,1.357,-1.7671;4.0748,.2531,-.24; 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 617.9078709452 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 2.692e-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 0.020 sec Total time needed 0.040 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.7820 0.5404 0.5591 0.2363 0.2161 0.7747 0.1487 0.6738 0.7712 0.1182 0.6945 0.1021 0.6270 0.6354 0.7175 0.7275 0.2026 0.7687 0.5843 0 1 0 2 0 19 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010649800 -686.864972948739 -0.30061 0.54405 0.24344 -1.37625 0.41961 -0.95664 0.90714 0.26465 1.17179 1.53216 3.89444 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:-2.2657,-.8106,-.2214;-2.6114,.107,-.0756;-3.0004,-1.4187,-.1089;2.0829,.9435,.2173;.1039,-2.4576,4.0864;1.7713,-2.696,-1.4172;-2.8154,1.7399,.1071;-2.0742,2.184,-.3297;1.1974,1.2233,.6617;.6965,.3534,.9136;-3.6151,2.1913,-.1699;.6385,1.717,-.0372;-.2039,-1.6608,3.6502;-.3133,-.9979,4.3355;3.1902,.3588,-.5965;2.8783,-.5109,-.9133;1.591,-1.7906,-1.1529;1.0986,-1.8213,-.3141;.0539,-.9877,1.0777;-.8609,-.9903,.6982;-.0112,-1.2738,2.0188;-.5153,-.0855,-2.3929;-1.2518,-.5095,-1.9269;.2423,-.6733,-2.2633;-.2734,2.1737,-1.1833;.0286,2.9072,-1.7272;-.3496,1.358,-1.7698;4.0764,.2556,-.2409; 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 617.6221382712 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 2.690e-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 0.018 sec Total time needed 0.024 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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64.1823 66.0293 66.5233 67.9600 68.2938 68.8057 68.9906 69.5710 69.6311 70.0152 71.7184 72.1274 72.5222 74.1779 74.7591 682.9965 684.2308 685.2790 686.9013 688.8480 689.9257 691.6658 692.2791 694.2209 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 -0.888345 0.475632 0.450839 0.498327 0.455090 0.454111 -0.854716 0.456704 -0.878603 0.495827 0.447799 0.499844 -0.833945 0.455051 -0.861190 0.471137 -0.867390 0.459837 -0.941727 0.476753 0.488612 -0.868960 0.452619 0.450279 -0.893585 0.460775 0.480671 0.458552 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 8.8883 0.5244 0.5492 0.5017 0.5449 0.5459 8.8547 0.5433 8.8786 0.5042 0.5522 0.5002 8.8339 0.5449 8.8612 0.5289 8.8674 0.5402 8.9417 0.5232 0.5114 8.8690 0.5474 0.5497 8.8936 0.5392 0.5193 0.5414 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7821 0.5404 0.5592 0.2361 0.2158 0.7747 0.1486 0.6741 0.7712 0.1177 0.6948 0.1019 0.6274 0.6354 0.7184 0.7275 0.2021 0.7687 0.5849 0 1 0 2 0 19 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010639020 -686.864995129944 -0.31750 0.54854 0.23103 -1.38284 0.42149 -0.96135 0.89509 0.26570 1.16079 1.52480 3.87573 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:-2.2663,-.8088,-.2209;-2.6109,.1091,-.074;-3.0015,-1.416,-.1072;2.0828,.943,.217;.1053,-2.465,4.086;1.7717,-2.6967,-1.4131;-2.8196,1.7433,.1073;-2.0779,2.186,-.3301;1.1973,1.2235,.6606;.6958,.3547,.9148;-3.6192,2.1935,-.173;.6385,1.716,-.0394;-.2017,-1.6657,3.653;-.3114,-1.0058,4.3411;3.1911,.3602,-.5976;2.8807,-.5096,-.9154;1.5915,-1.7909,-1.1499;1.097,-1.821,-.3125;.0531,-.9861,1.0807;-.8612,-.9866,.7005;-.0126,-1.272,2.0218;-.5136,-.0869,-2.397;-1.2505,-.5105,-1.9318;.2435,-.6746,-2.2656;-.2725,2.1735,-1.1857;.0312,2.9059,-1.7302;-.3499,1.3573,-1.7713;4.0773,.2581,-.2425; 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 617.3042768872 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 2.691e-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 0.062 sec Total time needed 0.108 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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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 616.7574907010 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 2.694e-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 0.023 sec Total time needed 0.081 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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0.5404 0.5585 0.2358 0.2165 0.7747 0.1482 0.6754 0.7712 0.1165 0.6956 0.1016 0.6278 0.6358 0.7207 0.7278 0.2014 0.7688 0.5862 0 1 0 2 0 19 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010608460 -686.865011077235 -0.31765 0.55117 0.23352 -1.39814 0.42740 -0.97074 0.88997 0.26328 1.15325 1.52540 3.87727 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:-2.2674,-.7988,-.2161;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0916,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7924,-1.1415;1.0964,-1.8168,-.3038;.0502,-.9783,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4075;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; 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 616.4474504341 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 2.695e-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 0.012 sec Total time needed 0.019 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:-2.2674,-.7988,-.2161;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0916,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7924,-1.1415;1.0964,-1.8168,-.3038;.0502,-.9783,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4075;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; -686.93299619 616.44745043 -1303.38044662 -2162.33561649 858.95516986 -1369.62881305 682.69581686 2.00620654 44.999921595256 44.999921595256 89.999843190512 -45.137263890946 -4.025868636425 -49.163132527372 0 1 2 3 4 5 6 7 8 9 10 11 12 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-19.9628 -19.5972 -19.4117 -17.5988 -17.0617 -16.5799 -16.2852 -16.1431 -15.8106 -15.5756 -15.4047 -15.0265 -14.3175 -14.2219 -14.1533 -14.0481 -14.0280 -13.8896 -13.5167 -13.4576 -1.0562 -0.1335 -0.0723 0.5232 0.8448 1.1957 2.1017 2.1904 2.2106 3.2521 3.6626 3.8251 4.3431 4.7056 5.4430 5.6814 6.2302 6.3197 6.4217 16.7352 17.4112 18.2475 18.8827 19.3516 19.5486 19.6365 20.3090 20.6032 20.6704 21.2742 21.3295 21.6434 22.2254 22.3409 22.4879 22.8093 22.9442 23.3108 23.5136 23.8847 24.3497 24.7001 25.1188 25.4530 25.7547 26.1913 26.6607 27.3198 27.7427 27.8588 28.0429 28.4777 28.8159 29.0520 29.2637 29.5118 30.1896 30.5327 31.0467 32.5413 32.7767 33.6742 34.0305 34.3321 34.9009 42.3553 42.9447 43.1364 43.3332 44.3238 44.3632 44.4363 44.4622 44.5645 44.5875 44.6579 44.7560 44.7648 44.8251 44.8967 45.0168 45.0645 45.1581 45.1917 45.3281 45.4464 45.5010 45.7874 46.0404 46.3946 47.0189 47.7146 48.3509 49.1277 49.2226 49.8484 49.9218 50.1224 50.3450 50.7034 61.7713 62.5242 63.1620 63.4329 64.1388 65.9848 66.5134 67.9752 68.3053 68.8069 69.0164 69.5582 69.6337 69.9876 71.6850 72.0911 72.4689 74.2208 74.7242 682.9924 684.2251 685.2750 686.7824 688.7939 689.9123 691.5943 692.2792 694.2085 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 -0.888136 0.475068 0.450231 0.498247 0.454816 0.453794 -0.853137 0.455953 -0.878864 0.496449 0.447730 0.499784 -0.834123 0.455002 -0.860606 0.470936 -0.867297 0.459290 -0.941481 0.476573 0.488564 -0.867489 0.451994 0.450170 -0.893069 0.460589 0.480422 0.458591 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 8.8881 0.5249 0.5498 0.5018 0.5452 0.5462 8.8531 0.5440 8.8789 0.5036 0.5523 0.5002 8.8341 0.5450 8.8606 0.5291 8.8673 0.5407 8.9415 0.5234 0.5114 8.8675 0.5480 0.5498 8.8931 0.5394 0.5196 0.5414 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 1.0000 -0.8881 0.4751 0.4502 0.4982 0.4548 0.4538 -0.8531 0.4560 -0.8789 0.4964 0.4477 0.4998 -0.8341 0.4550 -0.8606 0.4709 -0.8673 0.4593 -0.9415 0.4766 0.4886 -0.8675 0.4520 0.4502 -0.8931 0.4606 0.4804 0.4586 1.6863 0.7969 0.7816 0.7786 0.7760 0.7787 1.6898 0.8003 1.7101 0.7789 0.7831 0.7775 1.7077 0.7757 1.7041 0.7945 1.6952 0.8019 1.6573 0.7977 0.7881 1.6907 0.8064 0.8084 1.6949 0.7731 0.7928 0.7749 1.6863 0.7969 0.7816 0.7786 0.7760 0.7787 1.6898 0.8003 1.7101 0.7789 0.7831 0.7775 1.7077 0.7757 1.7041 0.7945 1.6952 0.8019 1.6573 0.7977 0.7881 1.6907 0.8064 0.8084 1.6949 0.7731 0.7928 0.7749 -0.0000 -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 0.6259 0.7785 0.1643 0.1678 0.5483 0.2286 0.7748 0.7764 0.7178 0.7821 0.5405 0.5581 0.2355 0.2168 0.7748 0.1478 0.6758 0.7712 0.1160 0.6958 0.1016 0.6279 0.6362 0.7215 0.7278 0.2010 0.7689 0.5866 0 1 0 2 0 19 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 15 16 16 17 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010596364 -686.865015964750 -0.32098 0.55104 0.23006 -1.40577 0.43016 -0.97562 0.89896 0.26026 1.15922 1.53250 3.89530 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:-2.2674,-.7988,-.2161;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0916,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7924,-1.1415;1.0964,-1.8168,-.3038;.0502,-.9783,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4075;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; 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 616.4474504341 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 2.695e-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 0.025 sec Total time needed 0.032 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:-2.2674,-.7988,-.2161;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0916,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7924,-1.1415;1.0964,-1.8168,-.3038;.0502,-.9783,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4075;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; -686.93300047 616.44745043 -1303.38045090 -2162.33570445 858.95525355 -1369.62905860 682.69605814 2.00620619 44.999921595604 44.999921595604 89.999843191208 -45.137271085688 -4.025868844633 -49.163139930320 0 1 2 3 4 5 6 7 8 9 10 11 12 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