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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0755,2.2493,.0572;-.9368,1.8249,.2304;.5532,1.7287,.576;.2695,1.8414,-1.547;-2.2683,.58,.542;-2.2028,.2965,1.4568;-.9452,-1.7664,-.4551;-.0848,-1.4664,-.8861;-1.9674,-.1873,.0312;-1.316,-2.4526,-1.0139;.5415,1.4382,-2.4082;1.1805,2.0398,-2.7924;1.3025,-.9023,-1.3789;1.7177,-.5923,-.5624;1.0913,-.0752,-1.8776;-.2945,-1.6064,2.1314;-.0241,-2.4281,2.5443;-.5882,-1.8383,1.2217;1.6005,.1926,1.3559;.9567,-.4317,1.7524;2.2755,.3505,2.0161; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7815485347 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 2.939e-02 Time for diagonalization 0.005 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 0.031 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0755,2.2493,.0572;-.9368,1.8249,.2304;.5532,1.7287,.576;.2695,1.8414,-1.547;-2.2683,.58,.542;-2.2028,.2965,1.4568;-.9452,-1.7664,-.4551;-.0848,-1.4664,-.8861;-1.9674,-.1873,.0312;-1.316,-2.4526,-1.0139;.5415,1.4382,-2.4082;1.1805,2.0398,-2.7924;1.3025,-.9023,-1.3789;1.7177,-.5923,-.5624;1.0913,-.0752,-1.8776;-.2945,-1.6064,2.1314;-.0241,-2.4281,2.5443;-.5882,-1.8383,1.2217;1.6005,.1926,1.3559;.9567,-.4317,1.7524;2.2755,.3505,2.0161; -533.96655077 394.78154853 -928.74809930 -1522.81166717 594.06356787 -1064.73717638 530.77062561 2.00602129 34.999983942374 34.999983942374 69.999967884748 -35.078959725014 -3.124882852917 -38.203842577931 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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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 -530.5491 -530.4795 -530.4707 -529.9443 -529.7795 -529.6573 -529.4673 -30.8068 -30.4233 -30.2695 -29.9921 -29.8914 -29.5002 -29.2184 -16.8907 -16.4448 -16.2470 -15.8246 -15.7657 -15.5036 -15.3569 -13.4184 -12.9079 -12.5676 -12.1310 -11.8018 -11.7258 -11.0873 -10.4806 -10.3552 -10.2189 -9.6990 -9.6798 -9.5221 -9.2867 2.4282 3.7278 3.9636 4.3170 4.6536 6.0125 6.4675 7.3506 7.7502 8.5453 8.9815 9.0583 9.6612 10.2830 21.9351 22.8130 23.1132 23.5992 23.7434 24.0949 24.2969 24.9190 25.3604 25.5738 26.1408 26.5477 26.8046 27.1750 27.4965 27.8101 28.3517 28.4769 29.1432 29.6884 29.9695 30.7859 31.0930 31.7318 32.0417 32.3045 33.0723 33.5068 33.8797 34.5792 35.5211 36.0721 36.8378 38.0762 38.8471 46.1708 47.5610 48.0354 48.2477 48.3363 48.3690 48.4405 48.5708 48.6222 48.8173 48.8414 48.9110 49.0305 49.0587 49.1664 49.3635 49.4941 49.6036 49.8147 50.5057 52.0305 52.2385 53.1661 53.3206 53.5029 54.2853 54.6276 55.3969 66.4430 68.0409 68.8000 69.1713 69.6843 69.8442 70.3945 73.2305 73.5895 74.4198 74.7217 75.1078 76.0275 76.9867 686.7574 689.0989 690.9833 692.9150 694.3417 695.4455 696.6089 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.892932 0.448376 0.430642 0.454262 -0.854396 0.421896 -0.896035 0.470115 0.445051 0.431679 -0.875645 0.415360 -0.897334 0.434697 0.459199 -0.875834 0.422526 0.457155 -0.876854 0.453310 0.424760 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8929 0.5516 0.5694 0.5457 8.8544 0.5781 8.8960 0.5299 0.5549 0.5683 8.8756 0.5846 8.8973 0.5653 0.5408 8.8758 0.5775 0.5428 8.8769 0.5467 0.5752 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8929 0.4484 0.4306 0.4543 -0.8544 0.4219 -0.8960 0.4701 0.4451 0.4317 -0.8756 0.4154 -0.8973 0.4347 0.4592 -0.8758 0.4225 0.4572 -0.8769 0.4533 0.4248 1.6518 0.8198 0.8284 0.8204 1.6720 0.8071 1.6626 0.8057 0.8174 0.7966 1.6517 0.8080 1.6577 0.8208 0.8169 1.6511 0.8033 0.8120 1.6593 0.8181 0.8012 1.6518 0.8198 0.8284 0.8204 1.6720 0.8071 1.6626 0.8057 0.8174 0.7966 1.6517 0.8080 1.6577 0.8208 0.8169 1.6511 0.8033 0.8120 1.6593 0.8181 0.8012 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 0.6954 0.7366 0.1754 0.1265 0.6435 0.7972 0.7170 0.5840 0.7924 0.1482 0.2199 0.8071 0.1683 0.7412 0.6485 0.8021 0.6590 0.1507 0.6643 0.7992 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007507074 -533.916043970212 1.00069 -0.17887 0.82183 -1.46506 0.08944 -1.37561 1.21610 -0.13635 1.07975 1.93224 4.91137 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0741,2.2469,.0584;-.9346,1.8212,.2328;.555,1.7252,.5761;.27,1.8416,-1.5459;-2.2679,.5798,.5416;-2.2063,.2937,1.4557;-.9471,-1.7666,-.4578;-.0875,-1.4637,-.8891;-1.9692,-.1885,.0307;-1.3149,-2.4568,-1.0122;.5427,1.4396,-2.4077;1.1828,2.041,-2.7899;1.3015,-.9023,-1.3772;1.714,-.5906,-.56;1.0894,-.0764,-1.8771;-.2948,-1.6026,2.1297;-.0252,-2.4223,2.5465;-.5863,-1.8375,1.221;1.6008,.1951,1.3544;.96,-.4338,1.7494;2.277,.3521,2.0143; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8974747464 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 2.940e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0741,2.2469,.0584;-.9346,1.8212,.2328;.555,1.7252,.5761;.27,1.8416,-1.5459;-2.2679,.5798,.5416;-2.2063,.2937,1.4557;-.9471,-1.7666,-.4578;-.0875,-1.4637,-.8891;-1.9692,-.1885,.0307;-1.3149,-2.4568,-1.0122;.5427,1.4396,-2.4077;1.1828,2.041,-2.7899;1.3015,-.9023,-1.3772;1.714,-.5906,-.56;1.0894,-.0764,-1.8771;-.2948,-1.6026,2.1297;-.0252,-2.4223,2.5465;-.5863,-1.8375,1.221;1.6008,.1951,1.3544;.96,-.4338,1.7494;2.277,.3521,2.0143; -533.96663809 394.89747475 -928.86411283 -1523.04150288 594.17739005 -1064.73890806 530.77226998 2.00601834 34.999985169531 34.999985169531 69.999970339062 -35.079189478662 -3.124961873213 -38.204151351875 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5572 -530.4814 -530.4719 -529.9434 -529.7815 -529.6497 -529.4604 -30.8152 -30.4252 -30.2784 -29.9908 -29.8880 -29.4996 -29.2121 -16.8992 -16.4507 -16.2567 -15.8210 -15.7610 -15.5024 -15.3459 -13.4168 -12.9133 -12.5721 -12.1315 -11.8019 -11.7263 -11.0843 -10.4862 -10.3549 -10.2277 -9.7005 -9.6785 -9.5174 -9.2789 2.4285 3.7261 3.9647 4.3222 4.6568 6.0165 6.4815 7.3564 7.7429 8.5431 8.9901 9.0670 9.6682 10.2828 21.9358 22.8064 23.1158 23.6014 23.7429 24.0950 24.3032 24.9092 25.3584 25.5775 26.1400 26.5470 26.8064 27.1773 27.4948 27.8095 28.3621 28.4958 29.1664 29.6953 29.9767 30.7963 31.1089 31.7323 32.0362 32.3075 33.0744 33.5001 33.8853 34.5856 35.5250 36.0724 36.8538 38.0794 38.8605 46.1643 47.5587 48.0283 48.2488 48.3323 48.3635 48.4383 48.5683 48.6158 48.8122 48.8439 48.9078 49.0302 49.0620 49.1664 49.3708 49.5017 49.6097 49.8198 50.5075 52.0478 52.2441 53.1784 53.3304 53.5008 54.2881 54.6380 55.3935 66.4564 68.0524 68.8068 69.1750 69.6953 69.8620 70.4196 73.2156 73.5858 74.4171 74.7412 75.1162 76.0332 76.9723 686.7515 689.1088 690.9972 692.9210 694.3480 695.4648 696.6115 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893272 0.448322 0.430815 0.454220 -0.854325 0.421896 -0.896166 0.470015 0.445068 0.431651 -0.875807 0.415317 -0.897388 0.434713 0.459242 -0.875452 0.422589 0.457027 -0.876744 0.453365 0.424912 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8933 0.5517 0.5692 0.5458 8.8543 0.5781 8.8962 0.5300 0.5549 0.5683 8.8758 0.5847 8.8974 0.5653 0.5408 8.8755 0.5774 0.5430 8.8767 0.5466 0.5751 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8933 0.4483 0.4308 0.4542 -0.8543 0.4219 -0.8962 0.4700 0.4451 0.4317 -0.8758 0.4153 -0.8974 0.4347 0.4592 -0.8755 0.4226 0.4570 -0.8767 0.4534 0.4249 1.6517 0.8199 0.8283 0.8205 1.6722 0.8071 1.6623 0.8057 0.8173 0.7966 1.6515 0.8081 1.6578 0.8210 0.8169 1.6517 0.8032 0.8123 1.6598 0.8180 0.8011 1.6517 0.8199 0.8283 0.8205 1.6722 0.8071 1.6623 0.8057 0.8173 0.7966 1.6515 0.8081 1.6578 0.8210 0.8169 1.6517 0.8032 0.8123 1.6598 0.8180 0.8011 -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 0.6953 0.7360 0.1756 0.1266 0.6433 0.7972 0.7170 0.5838 0.7924 0.1482 0.2201 0.8072 0.1682 0.7407 0.6486 0.8020 0.6593 0.1510 0.6639 0.7990 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007512135 -533.916058893250 1.00070 -0.17775 0.82295 -1.47754 0.08940 -1.38814 1.22317 -0.13351 1.08967 1.94719 4.94937 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0692,2.2378,.0635;-.9287,1.8097,.2393;.5598,1.7121,.5788;.2726,1.843,-1.5414;-2.2689,.5784,.54;-2.2133,.2849,1.4522;-.9536,-1.766,-.466;-.0893,-1.4675,-.8926;-1.975,-.1913,.0274;-1.3147,-2.4682,-1.007;.5444,1.4449,-2.406;1.1893,2.0444,-2.7824;1.2966,-.9001,-1.3734;1.7065,-.5868,-.5553;1.0864,-.0758,-1.8753;-.2908,-1.5914,2.1249;-.0269,-2.4083,2.55;-.5866,-1.8315,1.2206;1.6084,.1935,1.344;.9575,-.4226,1.7446;2.2808,.3557,2.0076; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2737633313 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 2.942e-02 Time for diagonalization 0.005 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 0.016 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0692,2.2378,.0635;-.9287,1.8097,.2393;.5598,1.7121,.5788;.2726,1.843,-1.5414;-2.2689,.5784,.54;-2.2133,.2849,1.4522;-.9536,-1.766,-.466;-.0893,-1.4675,-.8926;-1.975,-.1913,.0274;-1.3147,-2.4682,-1.007;.5444,1.4449,-2.406;1.1893,2.0444,-2.7824;1.2966,-.9001,-1.3734;1.7065,-.5868,-.5553;1.0864,-.0758,-1.8753;-.2908,-1.5914,2.1249;-.0269,-2.4083,2.55;-.5866,-1.8315,1.2206;1.6084,.1935,1.344;.9575,-.4226,1.7446;2.2808,.3557,2.0076; -533.96688019 395.27376333 -929.24064352 -1523.79606861 594.55542508 -1064.74247380 530.77559361 2.00601250 34.999982483043 34.999982483043 69.999964966085 -35.079610378655 -3.125194142443 -38.204804521098 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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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 -530.5978 -530.5021 -530.4501 -529.9465 -529.7777 -529.6243 -529.4455 -30.8363 -30.4244 -30.2993 -29.9921 -29.8733 -29.4912 -29.1948 -16.9232 -16.4656 -16.2773 -15.8084 -15.7499 -15.4903 -15.3224 -13.4228 -12.9232 -12.5827 -12.1301 -11.8026 -11.7218 -11.0764 -10.5151 -10.3515 -10.2355 -9.6963 -9.6771 -9.4996 -9.2622 2.4262 3.7212 3.9679 4.3330 4.6584 6.0458 6.5074 7.3702 7.7287 8.5385 9.0141 9.0850 9.6880 10.2945 21.9449 22.7861 23.1282 23.5962 23.7529 24.0818 24.2961 24.8805 25.3481 25.5896 26.1408 26.5200 26.7992 27.1905 27.4953 27.8142 28.3901 28.5594 29.1897 29.7268 29.9946 30.8410 31.1337 31.7308 32.0256 32.3188 33.0845 33.5063 33.9142 34.5918 35.5138 36.0715 36.9184 38.0829 38.8713 46.1552 47.5432 48.0196 48.2490 48.3239 48.3543 48.4311 48.5601 48.5969 48.7938 48.8556 48.9195 49.0259 49.0669 49.1775 49.3900 49.5160 49.6186 49.8354 50.5232 52.0763 52.2537 53.2200 53.3523 53.4875 54.2982 54.6583 55.4025 66.4763 68.0669 68.8617 69.1551 69.6883 69.9267 70.4655 73.1685 73.5657 74.4063 74.7682 75.1458 76.0384 77.0097 686.7441 689.1234 691.0371 692.9250 694.3302 695.5014 696.6390 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893711 0.448029 0.430460 0.454174 -0.853954 0.421481 -0.896549 0.470247 0.445388 0.431339 -0.875710 0.414903 -0.898516 0.435660 0.459190 -0.875785 0.423400 0.456752 -0.876378 0.454208 0.425371 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8937 0.5520 0.5695 0.5458 8.8540 0.5785 8.8965 0.5298 0.5546 0.5687 8.8757 0.5851 8.8985 0.5643 0.5408 8.8758 0.5766 0.5432 8.8764 0.5458 0.5746 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8937 0.4480 0.4305 0.4542 -0.8540 0.4215 -0.8965 0.4702 0.4454 0.4313 -0.8757 0.4149 -0.8985 0.4357 0.4592 -0.8758 0.4234 0.4568 -0.8764 0.4542 0.4254 1.6511 0.8201 0.8289 0.8204 1.6729 0.8075 1.6617 0.8054 0.8169 0.7968 1.6514 0.8084 1.6568 0.8206 0.8172 1.6514 0.8026 0.8130 1.6622 0.8169 0.8008 1.6511 0.8201 0.8289 0.8204 1.6729 0.8075 1.6617 0.8054 0.8169 0.7968 1.6514 0.8084 1.6568 0.8206 0.8172 1.6514 0.8026 0.8130 1.6622 0.8169 0.8008 -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 0.6951 0.7349 0.1758 0.1272 0.6431 0.7974 0.7167 0.5831 0.7926 0.1483 0.2203 0.8075 0.1680 0.7387 0.6489 0.8014 0.6597 0.1508 0.6628 0.7985 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007528097 -533.916065917766 0.98604 -0.17115 0.81489 -1.49517 0.08754 -1.40763 1.25899 -0.12907 1.12992 1.98045 5.03391 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0695,2.2373,.0642;-.9293,1.8092,.2386;.5598,1.7116,.5788;.2725,1.843,-1.5409;-2.2696,.5771,.5395;-2.2125,.2835,1.4516;-.9537,-1.7674,-.4648;-.0919,-1.4651,-.8935;-1.975,-.1913,.0256;-1.3148,-2.4693,-1.0073;.5445,1.4455,-2.4055;1.1902,2.0451,-2.7809;1.2951,-.9001,-1.3734;1.707,-.5885,-.5556;1.0877,-.0746,-1.8749;-.2917,-1.5894,2.1258;-.0278,-2.4062,2.5515;-.5859,-1.83,1.2206;1.6068,.1953,1.3447;.9612,-.4266,1.7444;2.2821,.356,2.0052; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2925424730 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 2.941e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0695,2.2373,.0642;-.9293,1.8092,.2386;.5598,1.7116,.5788;.2725,1.843,-1.5409;-2.2696,.5771,.5395;-2.2125,.2835,1.4516;-.9537,-1.7674,-.4648;-.0919,-1.4651,-.8935;-1.975,-.1913,.0256;-1.3148,-2.4693,-1.0073;.5445,1.4455,-2.4055;1.1902,2.0451,-2.7809;1.2951,-.9001,-1.3734;1.707,-.5885,-.5556;1.0877,-.0746,-1.8749;-.2917,-1.5894,2.1258;-.0278,-2.4062,2.5515;-.5859,-1.83,1.2206;1.6068,.1953,1.3447;.9612,-.4266,1.7444;2.2821,.356,2.0052; -533.96690319 395.29254247 -929.25944567 -1523.83419679 594.57475113 -1064.74084082 530.77393762 2.00601568 34.999983535004 34.999983535004 69.999967070009 -35.079423250194 -3.125197377942 -38.204620628135 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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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 -530.5902 -530.5000 -530.4555 -529.9434 -529.7778 -529.6302 -529.4442 -30.8336 -30.4260 -30.2972 -29.9881 -29.8747 -29.4908 -29.1943 -16.9207 -16.4680 -16.2754 -15.8095 -15.7499 -15.4914 -15.3253 -13.4220 -12.9223 -12.5801 -12.1284 -11.8015 -11.7206 -11.0757 -10.5095 -10.3520 -10.2379 -9.6978 -9.6746 -9.5020 -9.2615 2.4273 3.7218 3.9655 4.3306 4.6618 6.0390 6.5099 7.3700 7.7305 8.5396 9.0096 9.0934 9.6887 10.2924 21.9406 22.7895 23.1263 23.5969 23.7497 24.0830 24.2989 24.8821 25.3525 25.5884 26.1350 26.5239 26.8006 27.1860 27.4897 27.8150 28.3867 28.5554 29.2010 29.7159 29.9929 30.8463 31.1350 31.7292 32.0274 32.3168 33.0840 33.5012 33.9095 34.6020 35.5167 36.0736 36.9070 38.0863 38.8822 46.1534 47.5464 48.0200 48.2506 48.3228 48.3539 48.4342 48.5629 48.5970 48.8002 48.8561 48.9164 49.0279 49.0692 49.1756 49.3895 49.5166 49.6224 49.8369 50.5239 52.0774 52.2466 53.2135 53.3492 53.4912 54.2985 54.6565 55.3973 66.4710 68.0789 68.8537 69.1665 69.6982 69.9058 70.4560 73.1682 73.5764 74.4226 74.7731 75.1336 76.0348 77.0067 686.7414 689.1255 691.0372 692.9288 694.3448 695.5058 696.6350 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893973 0.448019 0.430805 0.454163 -0.854041 0.421630 -0.896570 0.470320 0.445297 0.431402 -0.875712 0.414915 -0.898258 0.435371 0.459110 -0.875457 0.423216 0.456799 -0.876486 0.454107 0.425345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8940 0.5520 0.5692 0.5458 8.8540 0.5784 8.8966 0.5297 0.5547 0.5686 8.8757 0.5851 8.8983 0.5646 0.5409 8.8755 0.5768 0.5432 8.8765 0.5459 0.5747 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8940 0.4480 0.4308 0.4542 -0.8540 0.4216 -0.8966 0.4703 0.4453 0.4314 -0.8757 0.4149 -0.8983 0.4354 0.4591 -0.8755 0.4232 0.4568 -0.8765 0.4541 0.4253 1.6510 0.8202 0.8287 0.8205 1.6728 0.8074 1.6617 0.8053 0.8170 0.7968 1.6515 0.8084 1.6569 0.8208 0.8172 1.6519 0.8027 0.8129 1.6619 0.8171 0.8008 1.6510 0.8202 0.8287 0.8205 1.6728 0.8074 1.6617 0.8053 0.8170 0.7968 1.6515 0.8084 1.6569 0.8208 0.8172 1.6519 0.8027 0.8129 1.6619 0.8171 0.8008 -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 0.6952 0.7346 0.1760 0.1271 0.6430 0.7972 0.7168 0.5831 0.7925 0.1483 0.2202 0.8075 0.1682 0.7391 0.6489 0.8015 0.6596 0.1513 0.6626 0.7986 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007528807 -533.916080017608 0.99840 -0.17326 0.82514 -1.49824 0.08731 -1.41094 1.25043 -0.12760 1.12283 1.98302 5.04043 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0699,2.2357,.066;-.9309,1.8097,.2389;.5598,1.7097,.5793;.272,1.843,-1.5397;-2.2702,.5745,.5377;-2.2112,.2816,1.4499;-.9527,-1.7697,-.4619;-.0931,-1.4654,-.8932;-1.9774,-.1932,.0221;-1.3143,-2.4709,-1.0069;.5468,1.4477,-2.4042;1.194,2.0482,-2.7761;1.2936,-.9009,-1.3758;1.706,-.589,-.5583;1.0832,-.0752,-1.8764;-.293,-1.585,2.1267;-.031,-2.4016,2.5544;-.5844,-1.8272,1.2199;1.6087,.1946,1.3441;.9647,-.4283,1.7443;2.2847,.3564,2.0027; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3118649538 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 2.937e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0699,2.2357,.066;-.9309,1.8097,.2389;.5598,1.7097,.5793;.272,1.843,-1.5397;-2.2702,.5745,.5377;-2.2112,.2816,1.4499;-.9527,-1.7697,-.4619;-.0931,-1.4654,-.8932;-1.9774,-.1932,.0221;-1.3143,-2.4709,-1.0069;.5468,1.4477,-2.4042;1.194,2.0482,-2.7761;1.2936,-.9009,-1.3758;1.706,-.589,-.5583;1.0832,-.0752,-1.8764;-.293,-1.585,2.1267;-.031,-2.4016,2.5544;-.5844,-1.8272,1.2199;1.6087,.1946,1.3441;.9647,-.4283,1.7443;2.2847,.3564,2.0027; -533.96692785 395.31186495 -929.27879281 -1523.87334378 594.59455097 -1064.73847624 530.77154838 2.00602025 34.999983284417 34.999983284417 69.999966568833 -35.079177829986 -3.125206823742 -38.204384653729 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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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 -530.5868 -530.4947 -530.4655 -529.9394 -529.7802 -529.6329 -529.4426 -30.8297 -30.4281 -30.2921 -29.9853 -29.8757 -29.4903 -29.1946 -16.9171 -16.4698 -16.2684 -15.8123 -15.7538 -15.4915 -15.3367 -13.4239 -12.9190 -12.5785 -12.1280 -11.7987 -11.7200 -11.0742 -10.5033 -10.3548 -10.2377 -9.6978 -9.6728 -9.5043 -9.2615 2.4284 3.7225 3.9624 4.3263 4.6650 6.0371 6.5111 7.3644 7.7360 8.5421 9.0064 9.0966 9.6870 10.2915 21.9369 22.7950 23.1230 23.5919 23.7430 24.0841 24.3023 24.8882 25.3591 25.5873 26.1289 26.5244 26.7957 27.1830 27.4865 27.8043 28.3785 28.5461 29.2100 29.7066 29.9923 30.8411 31.1293 31.7280 32.0346 32.3235 33.0935 33.4995 33.9166 34.6121 35.5133 36.0769 36.9109 38.0874 38.8915 46.1517 47.5467 48.0216 48.2485 48.3239 48.3584 48.4360 48.5682 48.6003 48.8066 48.8587 48.9147 49.0311 49.0667 49.1753 49.3862 49.5169 49.6226 49.8363 50.5260 52.0767 52.2528 53.1944 53.3432 53.4914 54.2985 54.6524 55.3914 66.4526 68.0892 68.8405 69.1768 69.7109 69.8742 70.4330 73.1731 73.5804 74.4339 74.7813 75.1462 76.0404 76.9923 686.7398 689.1235 691.0423 692.9239 694.3581 695.5035 696.6323 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894172 0.448099 0.430994 0.454191 -0.854224 0.421806 -0.896458 0.470250 0.445212 0.431436 -0.875802 0.415021 -0.898200 0.435292 0.459224 -0.875504 0.423074 0.456971 -0.876649 0.454047 0.425395 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8942 0.5519 0.5690 0.5458 8.8542 0.5782 8.8965 0.5298 0.5548 0.5686 8.8758 0.5850 8.8982 0.5647 0.5408 8.8755 0.5769 0.5430 8.8766 0.5460 0.5746 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8942 0.4481 0.4310 0.4542 -0.8542 0.4218 -0.8965 0.4702 0.4452 0.4314 -0.8758 0.4150 -0.8982 0.4353 0.4592 -0.8755 0.4231 0.4570 -0.8766 0.4540 0.4254 1.6507 0.8201 0.8286 0.8205 1.6726 0.8074 1.6619 0.8053 0.8171 0.7968 1.6514 0.8083 1.6571 0.8209 0.8171 1.6520 0.8028 0.8126 1.6615 0.8172 0.8008 1.6507 0.8201 0.8286 0.8205 1.6726 0.8074 1.6619 0.8053 0.8171 0.7968 1.6514 0.8083 1.6571 0.8209 0.8171 1.6520 0.8028 0.8126 1.6615 0.8172 0.8008 -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 0.6952 0.7343 0.1760 0.1269 0.6429 0.7969 0.7171 0.5831 0.7925 0.1486 0.2204 0.8074 0.1681 0.7392 0.6487 0.8016 0.6589 0.1516 0.6624 0.7985 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007529596 -533.916087686446 0.99534 -0.17315 0.82220 -1.49498 0.08690 -1.40808 1.24530 -0.12749 1.11781 1.97691 5.02492 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0705,2.2334,.0687;-.931,1.806,.24;.5601,1.7068,.5805;.2745,1.8449,-1.537;-2.2729,.5725,.5366;-2.2125,.2791,1.4486;-.9535,-1.7716,-.4617;-.0943,-1.4666,-.8934;-1.9786,-.1941,.0204;-1.3129,-2.4752,-1.0047;.547,1.4504,-2.4027;1.1968,2.0491,-2.773;1.2907,-.9003,-1.3774;1.7053,-.5912,-.5599;1.084,-.0728,-1.8766;-.2932,-1.5797,2.1258;-.0343,-2.3957,2.5564;-.5858,-1.824,1.2199;1.611,.1948,1.3415;.9671,-.4277,1.7428;2.2882,.3568,1.999; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3702976376 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 2.937e-02 Time for diagonalization 0.005 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 0.016 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0705,2.2334,.0687;-.931,1.806,.24;.5601,1.7068,.5805;.2745,1.8449,-1.537;-2.2729,.5725,.5366;-2.2125,.2791,1.4486;-.9535,-1.7716,-.4617;-.0943,-1.4666,-.8934;-1.9786,-.1941,.0204;-1.3129,-2.4752,-1.0047;.547,1.4504,-2.4027;1.1968,2.0491,-2.773;1.2907,-.9003,-1.3774;1.7053,-.5912,-.5599;1.084,-.0728,-1.8766;-.2932,-1.5797,2.1258;-.0343,-2.3957,2.5564;-.5858,-1.824,1.2199;1.611,.1948,1.3415;.9671,-.4277,1.7428;2.2882,.3568,1.999; -533.96696468 395.37029764 -929.33726232 -1523.98927604 594.65201371 -1064.73909776 530.77213307 2.00601922 34.999983164980 34.999983164980 69.999966329961 -35.079247802910 -3.125250706473 -38.204498509383 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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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 -530.5867 -530.4983 -530.4638 -529.9389 -529.7792 -529.6342 -529.4409 -30.8318 -30.4287 -30.2932 -29.9848 -29.8763 -29.4902 -29.1936 -16.9198 -16.4732 -16.2700 -15.8105 -15.7515 -15.4910 -15.3372 -13.4272 -12.9188 -12.5789 -12.1262 -11.7998 -11.7190 -11.0749 -10.5053 -10.3550 -10.2389 -9.6986 -9.6717 -9.5035 -9.2610 2.4285 3.7212 3.9628 4.3271 4.6681 6.0363 6.5143 7.3665 7.7370 8.5435 9.0079 9.1038 9.6885 10.2936 21.9371 22.7943 23.1227 23.5901 23.7440 24.0824 24.3000 24.8850 25.3582 25.5906 26.1275 26.5191 26.7963 27.1798 27.4887 27.8093 28.3802 28.5504 29.2184 29.7032 29.9911 30.8508 31.1294 31.7273 32.0347 32.3225 33.0929 33.5028 33.9218 34.6132 35.5179 36.0781 36.9155 38.0941 38.9003 46.1528 47.5450 48.0205 48.2474 48.3235 48.3599 48.4384 48.5672 48.5977 48.8086 48.8602 48.9151 49.0314 49.0679 49.1757 49.3859 49.5182 49.6250 49.8362 50.5291 52.0806 52.2434 53.1950 53.3432 53.4888 54.2976 54.6530 55.3884 66.4523 68.0992 68.8498 69.1859 69.7150 69.8867 70.4419 73.1662 73.5875 74.4444 74.7931 75.1361 76.0369 77.0039 686.7391 689.1278 691.0487 692.9257 694.3646 695.5116 696.6374 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894326 0.448003 0.431072 0.454175 -0.854101 0.421797 -0.896487 0.470356 0.445204 0.431432 -0.875622 0.414893 -0.898211 0.435236 0.459120 -0.875482 0.423083 0.456969 -0.876723 0.454168 0.425443 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8943 0.5520 0.5689 0.5458 8.8541 0.5782 8.8965 0.5296 0.5548 0.5686 8.8756 0.5851 8.8982 0.5648 0.5409 8.8755 0.5769 0.5430 8.8767 0.5458 0.5746 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8943 0.4480 0.4311 0.4542 -0.8541 0.4218 -0.8965 0.4704 0.4452 0.4314 -0.8756 0.4149 -0.8982 0.4352 0.4591 -0.8755 0.4231 0.4570 -0.8767 0.4542 0.4254 1.6505 0.8203 0.8286 0.8205 1.6728 0.8075 1.6619 0.8052 0.8170 0.7968 1.6516 0.8084 1.6569 0.8209 0.8172 1.6521 0.8028 0.8126 1.6616 0.8170 0.8008 1.6505 0.8203 0.8286 0.8205 1.6728 0.8075 1.6619 0.8052 0.8170 0.7968 1.6516 0.8084 1.6569 0.8209 0.8172 1.6521 0.8028 0.8126 1.6616 0.8170 0.8008 -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 0.6952 0.7339 0.1762 0.1271 0.6428 0.7968 0.7172 0.5831 0.7925 0.1488 0.2202 0.8075 0.1684 0.7393 0.6487 0.8016 0.6587 0.1517 0.6621 0.7985 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007531718 -533.916093898925 1.00666 -0.17501 0.83165 -1.50133 0.08680 -1.41453 1.24967 -0.12741 1.12226 1.98796 5.05300 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.07,2.2295,.0721;-.9305,1.8014,.2418;.5604,1.7019,.5834;.2735,1.846,-1.5345;-2.2759,.5702,.5349;-2.2152,.2759,1.4465;-.9537,-1.7752,-.4614;-.0965,-1.4672,-.8952;-1.9824,-.1966,.0187;-1.3104,-2.4819,-1.0014;.5498,1.4541,-2.4004;1.2026,2.0528,-2.765;1.2875,-.9002,-1.38;1.7049,-.5929,-.5633;1.0826,-.0716,-1.8779;-.2936,-1.5715,2.1245;-.0398,-2.3863,2.5604;-.586,-1.8194,1.2198;1.6158,.1933,1.3364;.9686,-.424,1.7408;2.2937,.3567,1.9933; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.4501479856 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 2.936e-02 Time for diagonalization 0.005 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 0.016 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.07,2.2295,.0721;-.9305,1.8014,.2418;.5604,1.7019,.5834;.2735,1.846,-1.5345;-2.2759,.5702,.5349;-2.2152,.2759,1.4465;-.9537,-1.7752,-.4614;-.0965,-1.4672,-.8952;-1.9824,-.1966,.0187;-1.3104,-2.4819,-1.0014;.5498,1.4541,-2.4004;1.2026,2.0528,-2.765;1.2875,-.9002,-1.38;1.7049,-.5929,-.5633;1.0826,-.0716,-1.8779;-.2936,-1.5715,2.1245;-.0398,-2.3863,2.5604;-.586,-1.8194,1.2198;1.6158,.1933,1.3364;.9686,-.424,1.7408;2.2937,.3567,1.9933; -533.96701317 395.45014799 -929.41716116 -1524.14919734 594.73203619 -1064.73950366 530.77249049 2.00601863 34.999983262287 34.999983262287 69.999966524574 -35.079333229744 -3.125309548092 -38.204642777836 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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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 -530.5881 -530.5019 -530.4589 -529.9425 -529.7751 -529.6302 -529.4401 -30.8345 -30.4276 -30.2940 -29.9874 -29.8737 -29.4888 -29.1910 -16.9240 -16.4759 -16.2719 -15.8074 -15.7486 -15.4876 -15.3368 -13.4303 -12.9168 -12.5801 -12.1266 -11.8004 -11.7187 -11.0735 -10.5089 -10.3536 -10.2383 -9.6970 -9.6732 -9.5013 -9.2575 2.4297 3.7204 3.9652 4.3291 4.6700 6.0424 6.5174 7.3606 7.7417 8.5452 9.0129 9.1075 9.6903 10.2982 21.9376 22.7908 23.1272 23.5855 23.7437 24.0794 24.2972 24.8788 25.3568 25.5943 26.1292 26.5111 26.7923 27.1808 27.4880 27.8038 28.3851 28.5667 29.2309 29.7014 29.9933 30.8624 31.1314 31.7249 32.0330 32.3263 33.0954 33.5068 33.9357 34.6123 35.5219 36.0792 36.9343 38.0929 38.9081 46.1523 47.5403 48.0199 48.2485 48.3231 48.3624 48.4407 48.5663 48.5959 48.8052 48.8634 48.9150 49.0309 49.0674 49.1778 49.3889 49.5198 49.6323 49.8394 50.5335 52.0844 52.2426 53.1988 53.3430 53.4858 54.2936 54.6516 55.3886 66.4394 68.1080 68.8638 69.1899 69.7239 69.8987 70.4430 73.1628 73.5756 74.4509 74.7921 75.1416 76.0490 77.0099 686.7413 689.1268 691.0598 692.9188 694.3682 695.5164 696.6400 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894514 0.447832 0.431072 0.454243 -0.853864 0.421792 -0.896632 0.470448 0.445068 0.431406 -0.875615 0.414854 -0.898379 0.435390 0.459154 -0.875667 0.423177 0.457067 -0.876704 0.454380 0.425494 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8945 0.5522 0.5689 0.5458 8.8539 0.5782 8.8966 0.5296 0.5549 0.5686 8.8756 0.5851 8.8984 0.5646 0.5408 8.8757 0.5768 0.5429 8.8767 0.5456 0.5745 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8945 0.4478 0.4311 0.4542 -0.8539 0.4218 -0.8966 0.4704 0.4451 0.4314 -0.8756 0.4149 -0.8984 0.4354 0.4592 -0.8757 0.4232 0.4571 -0.8767 0.4544 0.4255 1.6502 0.8204 0.8288 0.8204 1.6731 0.8076 1.6617 0.8051 0.8171 0.7968 1.6517 0.8084 1.6568 0.8208 0.8172 1.6520 0.8028 0.8126 1.6620 0.8168 0.8007 1.6502 0.8204 0.8288 0.8204 1.6731 0.8076 1.6617 0.8051 0.8171 0.7968 1.6517 0.8084 1.6568 0.8208 0.8172 1.6520 0.8028 0.8126 1.6620 0.8168 0.8007 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 0.6953 0.7334 0.1761 0.1271 0.6428 0.7967 0.7176 0.5830 0.7925 0.1491 0.2202 0.8075 0.1684 0.7391 0.6486 0.8015 0.6584 0.1517 0.6618 0.7984 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007534652 -533.916100728409 1.00373 -0.17375 0.82999 -1.50315 0.08632 -1.41683 1.26103 -0.12775 1.13327 1.99514 5.07125 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0711,2.2267,.0758;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4449;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4236,1.7381;2.2992,.3558,1.988; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.4748502347 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 2.933e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.019 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0711,2.2267,.0758;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4449;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4236,1.7381;2.2992,.3558,1.988; -533.96703427 395.47485023 -929.44188451 -1524.19906652 594.75718201 -1064.74003037 530.77299610 2.00601771 34.999982279036 34.999982279036 69.999964558072 -35.079359572672 -3.125330089669 -38.204689662341 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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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 -530.5943 -530.5027 -530.4603 -529.9420 -529.7758 -529.6263 -529.4367 -30.8387 -30.4288 -30.2961 -29.9866 -29.8720 -29.4883 -29.1874 -16.9289 -16.4778 -16.2731 -15.8041 -15.7448 -15.4853 -15.3355 -13.4324 -12.9161 -12.5829 -12.1268 -11.8008 -11.7189 -11.0717 -10.5106 -10.3568 -10.2415 -9.6962 -9.6720 -9.4980 -9.2541 2.4294 3.7186 3.9647 4.3302 4.6736 6.0424 6.5210 7.3569 7.7404 8.5450 9.0146 9.1126 9.6933 10.3056 21.9395 22.7884 23.1271 23.5820 23.7414 24.0790 24.2990 24.8780 25.3561 25.5981 26.1258 26.5078 26.7884 27.1801 27.4922 27.7965 28.3890 28.5713 29.2459 29.7021 29.9961 30.8628 31.1309 31.7227 32.0338 32.3347 33.0983 33.5074 33.9550 34.6099 35.5152 36.0806 36.9394 38.0945 38.9190 46.1519 47.5361 48.0160 48.2453 48.3234 48.3685 48.4422 48.5660 48.5920 48.8031 48.8692 48.9193 49.0321 49.0682 49.1797 49.3904 49.5237 49.6299 49.8384 50.5356 52.0845 52.2501 53.1978 53.3442 53.4845 54.2944 54.6516 55.3800 66.4268 68.1198 68.8647 69.1997 69.7338 69.9089 70.4480 73.1656 73.5597 74.4521 74.8070 75.1619 76.0540 77.0239 686.7396 689.1301 691.0679 692.9127 694.3771 695.5232 696.6467 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894638 0.447797 0.431118 0.454295 -0.853669 0.421803 -0.896633 0.470482 0.445050 0.431305 -0.875616 0.414796 -0.898461 0.435303 0.459348 -0.875667 0.423173 0.456995 -0.876659 0.454352 0.425526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8946 0.5522 0.5689 0.5457 8.8537 0.5782 8.8966 0.5295 0.5550 0.5687 8.8756 0.5852 8.8985 0.5647 0.5407 8.8757 0.5768 0.5430 8.8767 0.5456 0.5745 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8946 0.4478 0.4311 0.4543 -0.8537 0.4218 -0.8966 0.4705 0.4450 0.4313 -0.8756 0.4148 -0.8985 0.4353 0.4593 -0.8757 0.4232 0.4570 -0.8767 0.4544 0.4255 1.6501 0.8205 0.8288 0.8203 1.6734 0.8077 1.6616 0.8050 0.8169 0.7969 1.6517 0.8084 1.6567 0.8208 0.8171 1.6521 0.8028 0.8127 1.6620 0.8167 0.8007 1.6501 0.8205 0.8288 0.8203 1.6734 0.8077 1.6616 0.8050 0.8169 0.7969 1.6517 0.8084 1.6567 0.8208 0.8171 1.6521 0.8028 0.8127 1.6620 0.8167 0.8007 -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 0.6954 0.7331 0.1763 0.1271 0.6426 0.7965 0.7181 0.5830 0.7926 0.1495 0.2202 0.8076 0.1685 0.7393 0.6484 0.8015 0.6580 0.1518 0.6616 0.7983 0 1 0 2 0 3 1 4 3 10 4 5 4 8 6 7 6 9 6 17 7 12 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007534796 -533.916104554020 1.00762 -0.17481 0.83281 -1.51720 0.08870 -1.42849 1.27317 -0.12921 1.14397 2.01068 5.11074 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0711,2.2267,.0758;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4449;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4236,1.7381;2.2992,.3558,1.988; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.4748502347 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 2.933e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.020 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0711,2.2267,.0758;-.9314,1.798,.2446;.5599,1.698,.5854;.276,1.8481,-1.5306;-2.2792,.5679,.5335;-2.2178,.2728,1.4449;-.9531,-1.7773,-.4616;-.094,-1.4735,-.8948;-1.9878,-.1996,.017;-1.3079,-2.488,-.9974;.5525,1.4588,-2.3977;1.2088,2.0563,-2.7579;1.2853,-.9004,-1.3848;1.7043,-.5938,-.5687;1.0772,-.0712,-1.8803;-.2959,-1.5626,2.1237;-.0473,-2.376,2.5652;-.5848,-1.8143,1.2189;1.6198,.1928,1.3324;.9724,-.4236,1.7381;2.2992,.3558,1.988; 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