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:.3484,-2.2317,-.5233;1.0843,-1.7264,-.8942;.3542,-2.0685,.428;.5998,1.3685,.6226;2.5422,-.4023,-2.5061;-3.3617,-2.7151,1.6766;2.9616,3.9132,-.2541;2.3993,4.684,-.3632;-.4083,1.216,.9139;-.4843,.3597,1.4491;3.716,4.2049,.2636;-1.0287,1.1538,.1008;2.5775,-.5738,-1.5604;3.4292,-.9922,-1.4021;1.9416,1.4949,.2817;2.2425,.8934,-.4176;-2.9517,-1.9042,1.3689;-2.8736,-1.9696,.4003;-.589,-1.0646,2.08;-.4013,-1.1236,3.0207;-1.5079,-1.4249,1.9325;-2.1112,-1.7309,-1.2739;-1.167,-1.9864,-1.0929;-2.4026,-2.2248,-2.0445;-1.9034,.9521,-1.108;-2.7559,1.3934,-1.0796;-2.073,-.0005,-1.2848;2.2971,2.3943,.099; 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 591.4836114857 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 2.256e-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 0.039 sec Total time needed 0.047 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:.3484,-2.2317,-.5233;1.0843,-1.7264,-.8942;.3542,-2.0685,.428;.5998,1.3685,.6226;2.5422,-.4023,-2.5061;-3.3617,-2.7151,1.6766;2.9616,3.9132,-.2541;2.3993,4.684,-.3632;-.4083,1.216,.9139;-.4843,.3597,1.4491;3.716,4.2049,.2636;-1.0287,1.1538,.1008;2.5775,-.5738,-1.5604;3.4292,-.9922,-1.4021;1.9416,1.4949,.2817;2.2425,.8934,-.4176;-2.9517,-1.9042,1.3689;-2.8736,-1.9696,.4003;-.589,-1.0646,2.08;-.4013,-1.1236,3.0207;-1.5079,-1.4249,1.9325;-2.1112,-1.7309,-1.2739;-1.167,-1.9864,-1.0929;-2.4026,-2.2248,-2.0445;-1.9034,.9521,-1.108;-2.7559,1.3934,-1.0796;-2.073,-.0005,-1.2848;2.2971,2.3943,.099; -686.92721968 591.48361149 -1278.41083116 -2113.06139758 834.65056642 -1369.67502267 682.74780299 2.00612146 44.999971156159 44.999971156159 89.999942312317 -45.145233382069 -4.023083205589 -49.168316587658 0 1 2 3 4 5 6 7 8 9 10 11 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-19.8608 -19.7200 -19.5003 -19.3808 -17.2292 -16.9614 -16.6182 -16.2580 -15.7998 -15.4464 -15.3235 -15.0528 -14.7331 -14.4897 -13.9975 -13.7983 -13.7918 -13.7333 -13.6160 -13.3927 -13.3463 -0.9980 -0.3543 0.0782 0.6392 1.0443 1.4018 1.7822 2.1155 2.4094 2.4871 3.8189 4.2262 4.3822 5.0304 5.7699 6.0037 6.1886 6.7412 7.5714 17.5372 17.9386 18.5893 19.0758 19.4018 19.8226 20.0128 20.1021 20.3705 20.5954 21.4334 21.5853 21.8094 22.4850 22.5575 22.9647 23.0848 23.1462 23.4474 23.5957 23.9960 24.2721 24.6338 24.7796 24.9919 25.3996 26.0371 26.9559 27.2154 27.6252 27.8385 27.9783 28.2771 28.5933 28.7883 29.4430 29.6679 30.1931 30.6358 31.5312 31.5743 32.5771 33.1187 33.5600 35.2180 35.2427 42.5876 43.3142 43.6037 43.6386 44.0572 44.1190 44.6520 44.7076 44.7512 44.7846 44.9020 44.9109 44.9838 45.0053 45.0605 45.0760 45.1778 45.2718 45.3160 45.3760 45.5747 45.6968 45.8400 46.6910 46.9719 47.3759 48.2147 48.7161 48.9860 49.5398 49.8239 50.2007 50.4860 50.7318 51.1553 60.8984 61.9434 63.8644 64.5520 65.4555 66.3518 66.7863 67.2625 68.2387 69.0786 69.2595 69.7546 70.1038 70.5992 72.2947 72.4118 72.6261 75.2266 77.0535 682.7322 684.2573 685.4557 686.5672 689.0567 691.3897 691.6675 692.2447 694.9514 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 -0.873661 0.448206 0.447726 0.509388 0.459997 0.445602 -0.826458 0.451506 -0.898148 0.494448 0.452647 0.496269 -0.825813 0.461299 -0.915581 0.460651 -0.862823 0.459755 -0.891009 0.454941 0.479226 -0.888775 0.476765 0.451271 -0.872817 0.451754 0.471857 0.481780 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 8.8737 0.5518 0.5523 0.4906 0.5400 0.5544 8.8265 0.5485 8.8981 0.5056 0.5474 0.5037 8.8258 0.5387 8.9156 0.5393 8.8628 0.5402 8.8910 0.5451 0.5208 8.8888 0.5232 0.5487 8.8728 0.5482 0.5281 0.5182 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 -0.8737 0.4482 0.4477 0.5094 0.4600 0.4456 -0.8265 0.4515 -0.8981 0.4944 0.4526 0.4963 -0.8258 0.4613 -0.9156 0.4607 -0.8628 0.4598 -0.8910 0.4549 0.4792 -0.8888 0.4768 0.4513 -0.8728 0.4518 0.4719 0.4818 1.6714 0.8121 0.8053 0.7600 0.7706 0.7851 1.7158 0.7784 1.6781 0.7842 0.7773 0.7815 1.7446 0.7693 1.6450 0.8033 1.6822 0.8041 1.6874 0.7776 0.7940 1.6911 0.7946 0.7807 1.6868 0.7795 0.7994 0.7941 1.6714 0.8121 0.8053 0.7600 0.7706 0.7851 1.7158 0.7784 1.6781 0.7842 0.7773 0.7815 1.7446 0.7693 1.6450 0.8033 1.6822 0.8041 1.6874 0.7776 0.7940 1.6911 0.7946 0.7807 1.6868 0.7795 0.7994 0.7941 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 0.7232 0.7384 0.1752 0.4949 0.2628 0.7702 0.7837 0.7779 0.7770 0.1501 0.5735 0.5493 0.2061 0.2283 0.7689 0.1030 0.6966 0.6405 0.6883 0.1839 0.1142 0.7740 0.6067 0.6162 0.7775 0.1463 0.7777 0.6495 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009682486 -686.864400776552 0.73823 0.24486 0.98310 -0.27470 0.61942 0.34472 -0.77165 0.13323 -0.63842 1.22184 3.10567 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:.3482,-2.2294,-.5237;1.0845,-1.7248,-.8946;.3533,-2.0661,.4275;.5984,1.3675,.621;2.5444,-.4019,-2.5063;-3.3606,-2.7152,1.6764;2.9624,3.9127,-.2557;2.401,4.6832,-.366;-.4093,1.2162,.9141;-.485,.3606,1.4501;3.7148,4.2043,.2643;-1.0309,1.1535,.1019;2.5782,-.5737,-1.5607;3.4293,-.9927,-1.4017;1.941,1.4951,.2825;2.2431,.894,-.4164;-2.9516,-1.9037,1.3693;-2.8728,-1.9691,.4009;-.5892,-1.0642,2.0805;-.4012,-1.125,3.021;-1.506,-1.4292,1.9313;-2.1113,-1.7308,-1.2744;-1.1678,-1.9883,-1.0915;-2.4037,-2.2255,-2.0439;-1.9039,.9528,-1.108;-2.7563,1.3943,-1.0804;-2.0733,.0003,-1.2856;2.2983,2.3938,.1012; 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 591.4844489563 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 2.257e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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:.3482,-2.2294,-.5237;1.0845,-1.7248,-.8946;.3533,-2.0661,.4275;.5984,1.3675,.621;2.5444,-.4019,-2.5063;-3.3606,-2.7152,1.6764;2.9624,3.9127,-.2557;2.401,4.6832,-.366;-.4093,1.2162,.9141;-.485,.3606,1.4501;3.7148,4.2043,.2643;-1.0309,1.1535,.1019;2.5782,-.5737,-1.5607;3.4293,-.9927,-1.4017;1.941,1.4951,.2825;2.2431,.894,-.4164;-2.9516,-1.9037,1.3693;-2.8728,-1.9691,.4009;-.5892,-1.0642,2.0805;-.4012,-1.125,3.021;-1.506,-1.4292,1.9313;-2.1113,-1.7308,-1.2744;-1.1678,-1.9883,-1.0915;-2.4037,-2.2255,-2.0439;-1.9039,.9528,-1.108;-2.7563,1.3943,-1.0804;-2.0733,.0003,-1.2856;2.2983,2.3938,.1012; -686.92721173 591.48444896 -1278.41166069 -2113.06054544 834.64888475 -1369.67921336 682.75200163 2.00611527 44.999969884147 44.999969884147 89.999939768294 -45.145729582420 -4.023107256987 -49.168836839407 0 1 2 3 4 5 6 7 8 9 10 11 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64.5524 65.4527 66.3554 66.7950 67.2516 68.2466 69.1019 69.2700 69.7513 70.1061 70.5904 72.2920 72.4254 72.6209 75.2285 77.0438 682.7337 684.2554 685.4554 686.5694 689.0591 691.3922 691.6622 692.2420 694.9510 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 -0.873893 0.448388 0.447633 0.509356 0.460009 0.445558 -0.826454 0.451533 -0.897968 0.494582 0.452560 0.496280 -0.825834 0.461235 -0.915479 0.460626 -0.862558 0.459623 -0.891186 0.454979 0.479077 -0.888873 0.476841 0.451252 -0.872728 0.451765 0.471917 0.481760 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 8.8739 0.5516 0.5524 0.4906 0.5400 0.5544 8.8265 0.5485 8.8980 0.5054 0.5474 0.5037 8.8258 0.5388 8.9155 0.5394 8.8626 0.5404 8.8912 0.5450 0.5209 8.8889 0.5232 0.5487 8.8727 0.5482 0.5281 0.5182 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 -0.8739 0.4484 0.4476 0.5094 0.4600 0.4456 -0.8265 0.4515 -0.8980 0.4946 0.4526 0.4963 -0.8258 0.4612 -0.9155 0.4606 -0.8626 0.4596 -0.8912 0.4550 0.4791 -0.8889 0.4768 0.4513 -0.8727 0.4518 0.4719 0.4818 1.6711 0.8120 0.8054 0.7600 0.7706 0.7851 1.7158 0.7783 1.6783 0.7841 0.7773 0.7815 1.7446 0.7694 1.6451 0.8033 1.6826 0.8043 1.6870 0.7775 0.7942 1.6910 0.7945 0.7808 1.6870 0.7795 0.7993 0.7941 1.6711 0.8120 0.8054 0.7600 0.7706 0.7851 1.7158 0.7783 1.6783 0.7841 0.7773 0.7815 1.7446 0.7694 1.6451 0.8033 1.6826 0.8043 1.6870 0.7775 0.7942 1.6910 0.7945 0.7808 1.6870 0.7795 0.7993 0.7941 -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 0.7230 0.7383 0.1751 0.4951 0.2626 0.7702 0.7837 0.7779 0.7771 0.1500 0.5737 0.5493 0.2057 0.2284 0.7690 0.1028 0.6968 0.6406 0.6883 0.1843 0.1143 0.7740 0.6065 0.6161 0.7775 0.1461 0.7777 0.6496 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009682510 -686.864406215540 0.74084 0.24327 0.98411 -0.28497 0.62227 0.33730 -0.76921 0.13280 -0.63641 1.21954 3.09981 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:.3478,-2.2274,-.5235;1.0845,-1.7237,-.895;.3526,-2.063,.4275;.5976,1.3682,.6227;2.5466,-.4016,-2.5061;-3.359,-2.7173,1.676;2.9639,3.912,-.2567;2.4031,4.6823,-.3694;-.4103,1.2157,.9144;-.4857,.3602,1.4502;3.7144,4.204,.2656;-1.031,1.1531,.1015;2.5791,-.574,-1.5607;3.4298,-.9934,-1.4011;1.9403,1.4953,.2833;2.2423,.894,-.4154;-2.9512,-1.9049,1.3697;-2.8732,-1.969,.4012;-.5891,-1.0656,2.0799;-.3997,-1.127,3.02;-1.5075,-1.4271,1.9323;-2.1118,-1.7316,-1.2739;-1.1669,-1.9859,-1.0931;-2.4045,-2.2266,-2.0431;-1.9047,.9528,-1.1079;-2.7568,1.395,-1.0806;-2.0745,.0005,-1.2857;2.2979,2.3935,.101; 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 591.4945720550 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 2.259e-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 0.180 sec Total time needed 0.331 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:.3478,-2.2274,-.5235;1.0845,-1.7237,-.895;.3526,-2.063,.4275;.5976,1.3682,.6227;2.5466,-.4016,-2.5061;-3.359,-2.7173,1.676;2.9639,3.912,-.2567;2.4031,4.6823,-.3694;-.4103,1.2157,.9144;-.4857,.3602,1.4502;3.7144,4.204,.2656;-1.031,1.1531,.1015;2.5791,-.574,-1.5607;3.4298,-.9934,-1.4011;1.9403,1.4953,.2833;2.2423,.894,-.4154;-2.9512,-1.9049,1.3697;-2.8732,-1.969,.4012;-.5891,-1.0656,2.0799;-.3997,-1.127,3.02;-1.5075,-1.4271,1.9323;-2.1118,-1.7316,-1.2739;-1.1669,-1.9859,-1.0931;-2.4045,-2.2266,-2.0431;-1.9047,.9528,-1.1079;-2.7568,1.395,-1.0806;-2.0745,.0005,-1.2857;2.2979,2.3935,.101; -686.92722576 591.49457206 -1278.42179781 -2113.07794546 834.65614765 -1369.67996775 682.75274199 2.00611420 44.999968129887 44.999968129887 89.999936259775 -45.145897206562 -4.023124551521 -49.169021758083 0 1 2 3 4 5 6 7 8 9 10 11 12 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-19.7218 -19.5023 -19.3812 -17.2303 -16.9632 -16.6148 -16.2615 -15.8015 -15.4480 -15.3218 -15.0551 -14.7358 -14.4893 -13.9972 -13.7992 -13.7906 -13.7354 -13.6213 -13.3925 -13.3469 -0.9958 -0.3524 0.0838 0.6401 1.0439 1.4042 1.7862 2.1193 2.4158 2.4864 3.8158 4.2304 4.3868 5.0291 5.7656 6.0045 6.1910 6.7407 7.5648 17.5362 17.9373 18.5874 19.0761 19.4017 19.8238 20.0066 20.1009 20.3678 20.6017 21.4372 21.5917 21.8122 22.4921 22.5595 22.9643 23.0895 23.1516 23.4499 23.6031 23.9990 24.2735 24.6330 24.7718 24.9904 25.4019 26.0392 26.9558 27.2179 27.6267 27.8430 27.9774 28.2830 28.5851 28.7826 29.4405 29.6729 30.1952 30.6346 31.5296 31.5759 32.5844 33.1253 33.5588 35.2113 35.2404 42.5874 43.3131 43.5989 43.6348 44.0568 44.1214 44.6511 44.7112 44.7518 44.7818 44.9016 44.9073 44.9815 45.0029 45.0600 45.0739 45.1710 45.2699 45.3145 45.3741 45.5748 45.6977 45.8454 46.6876 46.9710 47.3761 48.2164 48.7146 48.9938 49.5378 49.8316 50.2038 50.4867 50.7351 51.1627 60.9076 61.9640 63.8777 64.5577 65.4448 66.3621 66.7978 67.2408 68.2504 69.1110 69.2665 69.7459 70.1082 70.5850 72.2879 72.4173 72.6390 75.2228 77.0335 682.7362 684.2578 685.4556 686.5682 689.0615 691.3913 691.6602 692.2415 694.9432 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 -0.874023 0.448343 0.447743 0.509434 0.459970 0.445581 -0.826406 0.451484 -0.897950 0.494532 0.452534 0.496341 -0.825833 0.461213 -0.915386 0.460572 -0.862696 0.459716 -0.891176 0.454959 0.479239 -0.888934 0.476835 0.451221 -0.872719 0.451838 0.471868 0.481701 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 8.8740 0.5517 0.5523 0.4906 0.5400 0.5544 8.8264 0.5485 8.8979 0.5055 0.5475 0.5037 8.8258 0.5388 8.9154 0.5394 8.8627 0.5403 8.8912 0.5450 0.5208 8.8889 0.5232 0.5488 8.8727 0.5482 0.5281 0.5183 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 -0.8740 0.4483 0.4477 0.5094 0.4600 0.4456 -0.8264 0.4515 -0.8979 0.4945 0.4525 0.4963 -0.8258 0.4612 -0.9154 0.4606 -0.8627 0.4597 -0.8912 0.4550 0.4792 -0.8889 0.4768 0.4512 -0.8727 0.4518 0.4719 0.4817 1.6710 0.8120 0.8054 0.7600 0.7706 0.7851 1.7159 0.7784 1.6784 0.7842 0.7773 0.7814 1.7445 0.7694 1.6452 0.8033 1.6825 0.8042 1.6872 0.7776 0.7940 1.6909 0.7945 0.7808 1.6869 0.7794 0.7994 0.7942 1.6710 0.8120 0.8054 0.7600 0.7706 0.7851 1.7159 0.7784 1.6784 0.7842 0.7773 0.7814 1.7445 0.7694 1.6452 0.8033 1.6825 0.8042 1.6872 0.7776 0.7940 1.6909 0.7945 0.7808 1.6869 0.7794 0.7994 0.7942 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 0.7230 0.7380 0.1752 0.4952 0.2625 0.7702 0.7837 0.7780 0.7772 0.1500 0.5737 0.5492 0.2058 0.2284 0.7690 0.1027 0.6969 0.6407 0.6882 0.1842 0.1144 0.7740 0.6064 0.6159 0.7775 0.1461 0.7777 0.6497 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009683397 -686.864408993220 0.74227 0.24255 0.98482 -0.27806 0.62176 0.34370 -0.77132 0.13393 -0.63739 1.22240 3.10710 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:.3478,-2.2274,-.5235;1.0845,-1.7237,-.895;.3526,-2.063,.4275;.5976,1.3682,.6227;2.5466,-.4016,-2.5061;-3.359,-2.7173,1.676;2.9639,3.912,-.2567;2.4031,4.6823,-.3694;-.4103,1.2157,.9144;-.4857,.3602,1.4502;3.7144,4.204,.2656;-1.031,1.1531,.1015;2.5791,-.574,-1.5607;3.4298,-.9934,-1.4011;1.9403,1.4953,.2833;2.2423,.894,-.4154;-2.9512,-1.9049,1.3697;-2.8732,-1.969,.4012;-.5891,-1.0656,2.0799;-.3997,-1.127,3.02;-1.5075,-1.4271,1.9323;-2.1118,-1.7316,-1.2739;-1.1669,-1.9859,-1.0931;-2.4045,-2.2266,-2.0431;-1.9047,.9528,-1.1079;-2.7568,1.395,-1.0806;-2.0745,.0005,-1.2857;2.2979,2.3935,.101; 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 591.4945720550 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 2.259e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.085 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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