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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.3997,1.237,.5431;-2.1361,.4071,1.0066;-2.3692,1.9282,1.207;.7358,1.1561,-1.1529;2.8055,-2.1402,-1.2536;-1.172,1.1665,-2.2442;-1.516,-.9693,1.7446;-.5421,-1.0582,1.6205;1.1303,-1.0826,1.3703;1.379,-.203,1.0647;-1.7018,-1.2215,2.6491;1.33,-1.634,.5927;1.8794,-1.896,-1.2146;1.8596,-.9254,-1.3189;1.6476,.8442,-.9164;2.2451,1.5358,-1.2018;-.782,1.6669,-1.5165;-1.3992,1.5443,-.7517; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.2567214053 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 3.000e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.3997,1.237,.5431;-2.1361,.4071,1.0066;-2.3692,1.9282,1.207;.7358,1.1561,-1.1529;2.8055,-2.1402,-1.2536;-1.172,1.1665,-2.2442;-1.516,-.9693,1.7446;-.5421,-1.0582,1.6205;1.1303,-1.0826,1.3703;1.379,-.203,1.0647;-1.7018,-1.2215,2.6491;1.33,-1.634,.5927;1.8794,-1.896,-1.2146;1.8596,-.9254,-1.3189;1.6476,.8442,-.9164;2.2451,1.5358,-1.2018;-.782,1.6669,-1.5165;-1.3992,1.5443,-.7517; -457.67392055 284.25672141 -741.93064196 -1197.21483159 455.28418963 -912.64302343 454.96910287 2.00594506 29.999985215191 29.999985215191 59.999970430383 -30.071696171157 -2.676048190177 -32.747744361334 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 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 -530.1320 -529.9934 -529.9423 -529.8937 -529.8800 -529.8126 -30.4003 -30.1316 -30.1162 -29.7501 -29.6408 -29.4670 -16.2090 -16.0648 -15.9388 -15.8883 -15.7996 -15.5307 -13.1477 -12.8784 -12.2966 -11.7445 -11.5979 -11.0149 -10.0561 -9.8979 -9.8068 -9.7433 -9.6811 -9.6180 2.9741 3.7607 4.1525 4.5642 4.8555 5.6002 7.6757 7.8508 8.1016 9.1172 9.8670 10.5080 22.5257 22.8095 23.2664 23.6512 23.9799 24.6302 24.9550 25.2886 25.8875 26.5350 26.5911 26.9142 27.3774 27.6669 27.9376 28.2778 28.8151 29.1019 31.6551 31.8030 32.1291 32.6670 32.7233 32.9306 33.3548 34.2457 34.5185 35.0271 35.9721 38.4938 46.4113 47.7408 48.1423 48.4194 48.6357 48.6771 48.7921 48.8601 48.8739 48.9437 49.0168 49.0347 49.1878 49.3172 49.5000 49.7113 49.8467 50.3677 52.4552 52.8949 53.4800 53.9868 54.3121 54.6968 66.3595 68.2172 68.9242 69.1778 69.9204 70.0224 73.4335 74.0011 75.0032 75.8328 76.5965 77.2545 687.1086 689.5438 690.7882 694.4997 695.3071 695.9902 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875520 0.466455 0.415726 0.465514 0.411414 0.421473 -0.883561 0.461136 -0.875093 0.431013 0.418306 0.448169 -0.858001 0.443053 -0.894643 0.420300 -0.880979 0.465239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8755 0.5335 0.5843 0.5345 0.5886 0.5785 8.8836 0.5389 8.8751 0.5690 0.5817 0.5518 8.8580 0.5569 8.8946 0.5797 8.8810 0.5348 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 -0.8755 0.4665 0.4157 0.4655 0.4114 0.4215 -0.8836 0.4611 -0.8751 0.4310 0.4183 0.4482 -0.8580 0.4431 -0.8946 0.4203 -0.8810 0.4652 1.6553 0.8076 0.8072 0.8101 0.8108 0.8027 1.6396 0.8131 1.6701 0.8165 0.8059 0.8192 1.6563 0.8229 1.6400 0.8045 1.6531 0.8097 1.6553 0.8076 0.8072 0.8101 0.8108 0.8027 1.6396 0.8131 1.6701 0.8165 0.8059 0.8192 1.6563 0.8229 1.6400 0.8045 1.6531 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6463 0.8062 0.1718 0.1597 0.6291 0.1800 0.8116 0.8027 0.6452 0.8044 0.1674 0.7633 0.7017 0.1219 0.6976 0.1226 0.8028 0.6379 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005205747 -457.634134198611 0.92856 -0.19481 0.73375 0.79503 -0.09842 0.69661 0.16376 0.01359 0.17735 1.02718 2.61090 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4027,1.2373,.5425;-2.1374,.4067,1.0047;-2.3717,1.9275,1.2063;.7343,1.1549,-1.1507;2.8051,-2.1412,-1.2522;-1.1731,1.1694,-2.237;-1.5146,-.9684,1.7398;-.5404,-1.0593,1.6161;1.1304,-1.0834,1.3717;1.3789,-.2031,1.0681;-1.6988,-1.214,2.6464;1.332,-1.6322,.5924;1.8793,-1.897,-1.2128;1.8596,-.9283,-1.3235;1.6475,.8424,-.9202;2.2438,1.538,-1.1999;-.7812,1.6646,-1.5147;-1.3965,1.5419,-.7488; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.3573300640 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 2.993e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.048 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4027,1.2373,.5425;-2.1374,.4067,1.0047;-2.3717,1.9275,1.2063;.7343,1.1549,-1.1507;2.8051,-2.1412,-1.2522;-1.1731,1.1694,-2.237;-1.5146,-.9684,1.7398;-.5404,-1.0593,1.6161;1.1304,-1.0834,1.3717;1.3789,-.2031,1.0681;-1.6988,-1.214,2.6464;1.332,-1.6322,.5924;1.8793,-1.897,-1.2128;1.8596,-.9283,-1.3235;1.6475,.8424,-.9202;2.2438,1.538,-1.1999;-.7812,1.6646,-1.5147;-1.3965,1.5419,-.7488; -457.67395184 284.35733006 -742.03128191 -1197.40564376 455.37436185 -912.65862973 454.98467788 2.00591069 29.999986981868 29.999986981868 59.999973963737 -30.073750382121 -2.676256374861 -32.750006756982 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 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 -530.1202 -529.9870 -529.9390 -529.8999 -529.8847 -529.8145 -30.4108 -30.1360 -30.1277 -29.7579 -29.6566 -29.4744 -16.2091 -16.0637 -15.9681 -15.8956 -15.8031 -15.5312 -13.1564 -12.8811 -12.3048 -11.7523 -11.5995 -11.0194 -10.0499 -9.9004 -9.8141 -9.7478 -9.6854 -9.6203 2.9804 3.7639 4.1741 4.5687 4.8809 5.5916 7.6749 7.8616 8.1059 9.1279 9.8776 10.5139 22.5195 22.8036 23.2563 23.6495 23.9766 24.6325 24.9672 25.2968 25.8917 26.5383 26.5857 26.9121 27.4013 27.6606 27.9434 28.2744 28.8554 29.1113 31.6821 31.7915 32.1431 32.6643 32.7355 32.9439 33.3582 34.2353 34.5358 35.0269 35.9749 38.5007 46.4161 47.7491 48.1430 48.3980 48.6268 48.6692 48.7926 48.8546 48.8666 48.9427 49.0043 49.0286 49.1874 49.3180 49.4932 49.7095 49.8469 50.3526 52.4455 52.9014 53.4680 53.9824 54.3100 54.6872 66.3600 68.2172 69.0147 69.2779 69.9211 70.0378 73.4396 74.0046 75.0464 75.8997 76.6316 77.2544 687.1127 689.5614 690.7965 694.4996 695.3324 695.9985 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875537 0.466345 0.415704 0.465648 0.411578 0.422279 -0.883447 0.461156 -0.874882 0.430722 0.418165 0.448392 -0.857849 0.443403 -0.895003 0.420098 -0.881732 0.464960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8755 0.5337 0.5843 0.5344 0.5884 0.5777 8.8834 0.5388 8.8749 0.5693 0.5818 0.5516 8.8578 0.5566 8.8950 0.5799 8.8817 0.5350 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 -0.8755 0.4663 0.4157 0.4656 0.4116 0.4223 -0.8834 0.4612 -0.8749 0.4307 0.4182 0.4484 -0.8578 0.4434 -0.8950 0.4201 -0.8817 0.4650 1.6554 0.8077 0.8072 0.8099 0.8106 0.8019 1.6399 0.8131 1.6705 0.8166 0.8059 0.8191 1.6568 0.8225 1.6393 0.8047 1.6525 0.8101 1.6554 0.8077 0.8072 0.8099 0.8106 0.8019 1.6399 0.8131 1.6705 0.8166 0.8059 0.8191 1.6568 0.8225 1.6393 0.8047 1.6525 0.8101 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6459 0.8062 0.1723 0.1602 0.6290 0.1798 0.8115 0.8021 0.6447 0.8045 0.1679 0.7637 0.7011 0.1224 0.6979 0.1222 0.8030 0.6380 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005208826 -457.634197926964 0.93101 -0.19395 0.73706 0.80700 -0.10447 0.70253 0.17411 0.00960 0.18371 1.03468 2.62995 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4076,1.2366,.5424;-2.1385,.406,1.0032;-2.3775,1.9266,1.206;.733,1.1475,-1.1517;2.8047,-2.1442,-1.2499;-1.1737,1.1749,-2.2314;-1.5119,-.9674,1.732;-.5369,-1.0583,1.6098;1.1314,-1.0838,1.3711;1.3803,-.2031,1.069;-1.694,-1.2031,2.6418;1.3348,-1.6305,.5903;1.8791,-1.9,-1.2105;1.8597,-.9321,-1.3241;1.6479,.8422,-.918;2.2407,1.5402,-1.1991;-.7797,1.6628,-1.5082;-1.3975,1.5416,-.7446; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.5146189502 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 2.986e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4076,1.2366,.5424;-2.1385,.406,1.0032;-2.3775,1.9266,1.206;.733,1.1475,-1.1517;2.8047,-2.1442,-1.2499;-1.1737,1.1749,-2.2314;-1.5119,-.9674,1.732;-.5369,-1.0583,1.6098;1.1314,-1.0838,1.3711;1.3803,-.2031,1.069;-1.694,-1.2031,2.6418;1.3348,-1.6305,.5903;1.8791,-1.9,-1.2105;1.8597,-.9321,-1.3241;1.6479,.8422,-.918;2.2407,1.5402,-1.1991;-.7797,1.6628,-1.5082;-1.3975,1.5416,-.7446; -457.67400241 284.51461895 -742.18862136 -1197.71441536 455.52579400 -912.66412571 454.99012330 2.00589876 29.999987054696 29.999987054696 59.999974109391 -30.074488563940 -2.676417665160 -32.750906229101 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 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 -530.1130 -529.9738 -529.9346 -529.9023 -529.8938 -529.8176 -30.4153 -30.1443 -30.1267 -29.7659 -29.6590 -29.4735 -16.2118 -16.0580 -15.9769 -15.9025 -15.8036 -15.5268 -13.1601 -12.8854 -12.3069 -11.7542 -11.6075 -11.0211 -10.0432 -9.9007 -9.8142 -9.7494 -9.6899 -9.6213 2.9846 3.7655 4.1821 4.5693 4.8921 5.5973 7.6846 7.8551 8.1101 9.1387 9.8946 10.5299 22.5094 22.7973 23.2406 23.6438 23.9735 24.6342 24.9713 25.3001 25.8895 26.5443 26.5954 26.9097 27.4120 27.6660 27.9472 28.2758 28.8793 29.1175 31.6712 31.7868 32.1426 32.6673 32.7575 32.9811 33.3591 34.2183 34.5471 35.0408 35.9789 38.5154 46.4218 47.7633 48.1451 48.3929 48.6200 48.6678 48.7919 48.8494 48.8666 48.9441 49.0001 49.0313 49.1870 49.3164 49.4847 49.7160 49.8510 50.3424 52.4371 52.9028 53.4604 53.9763 54.3126 54.6787 66.3752 68.1860 69.0457 69.3382 69.9078 70.0558 73.4373 74.0084 75.0773 75.9249 76.6851 77.3194 687.1184 689.5785 690.8011 694.5088 695.3747 696.0232 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875712 0.466273 0.415602 0.465685 0.411828 0.422339 -0.883200 0.461256 -0.875076 0.430797 0.417916 0.448522 -0.857291 0.443301 -0.895318 0.420044 -0.881854 0.464888 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8757 0.5337 0.5844 0.5343 0.5882 0.5777 8.8832 0.5387 8.8751 0.5692 0.5821 0.5515 8.8573 0.5567 8.8953 0.5800 8.8819 0.5351 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 -0.8757 0.4663 0.4156 0.4657 0.4118 0.4223 -0.8832 0.4613 -0.8751 0.4308 0.4179 0.4485 -0.8573 0.4433 -0.8953 0.4200 -0.8819 0.4649 1.6552 0.8078 0.8072 0.8098 0.8104 0.8017 1.6404 0.8130 1.6706 0.8166 0.8060 0.8191 1.6578 0.8226 1.6388 0.8048 1.6524 0.8104 1.6552 0.8078 0.8072 0.8098 0.8104 0.8017 1.6404 0.8130 1.6706 0.8166 0.8060 0.8191 1.6578 0.8226 1.6388 0.8048 1.6524 0.8104 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6451 0.8062 0.1728 0.1611 0.6287 0.1800 0.8114 0.8020 0.6438 0.8048 0.1687 0.7636 0.7004 0.1232 0.6983 0.1218 0.8031 0.6378 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005214327 -457.634205644157 0.92975 -0.19099 0.73876 0.81980 -0.11022 0.70958 0.16792 0.00839 0.17631 1.03940 2.64194 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4118,1.236,.5422;-2.1393,.4054,1.0016;-2.3822,1.9258,1.2061;.7329,1.1509,-1.1483;2.8045,-2.1476,-1.2477;-1.1759,1.1767,-2.2288;-1.51,-.966,1.7272;-.5347,-1.0573,1.6042;1.1323,-1.0838,1.3704;1.3819,-.203,1.0687;-1.6898,-1.1963,2.6389;1.3364,-1.6302,.5893;1.879,-1.9027,-1.2083;1.8604,-.9353,-1.325;1.6477,.8405,-.9206;2.2412,1.54,-1.1965;-.7798,1.6614,-1.5043;-1.3982,1.5412,-.741; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.5867153327 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 2.979e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4118,1.236,.5422;-2.1393,.4054,1.0016;-2.3822,1.9258,1.2061;.7329,1.1509,-1.1483;2.8045,-2.1476,-1.2477;-1.1759,1.1767,-2.2288;-1.51,-.966,1.7272;-.5347,-1.0573,1.6042;1.1323,-1.0838,1.3704;1.3819,-.203,1.0687;-1.6898,-1.1963,2.6389;1.3364,-1.6302,.5893;1.879,-1.9027,-1.2083;1.8604,-.9353,-1.325;1.6477,.8405,-.9206;2.2412,1.54,-1.1965;-.7798,1.6614,-1.5043;-1.3982,1.5412,-.741; -457.67403471 284.58671533 -742.26075004 -1197.86066360 455.59991356 -912.66474348 454.99070877 2.00589754 29.999987505245 29.999987505245 59.999975010491 -30.074521973999 -2.676484908810 -32.751006882809 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 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 -530.1079 -529.9747 -529.9318 -529.9040 -529.9008 -529.8173 -30.4144 -30.1464 -30.1253 -29.7685 -29.6561 -29.4706 -16.2076 -16.0555 -15.9747 -15.9061 -15.8039 -15.5268 -13.1606 -12.8867 -12.3111 -11.7544 -11.6073 -11.0203 -10.0413 -9.8968 -9.8134 -9.7507 -9.6918 -9.6203 2.9858 3.7654 4.1829 4.5689 4.8934 5.5957 7.6880 7.8555 8.1124 9.1456 9.9059 10.5401 22.5047 22.7896 23.2336 23.6382 23.9726 24.6358 24.9648 25.2937 25.8874 26.5467 26.5938 26.9074 27.4146 27.6589 27.9440 28.2683 28.8925 29.1210 31.6883 31.7918 32.1494 32.6700 32.7739 32.9811 33.3612 34.2128 34.5541 35.0324 35.9806 38.5155 46.4258 47.7707 48.1419 48.3913 48.6195 48.6705 48.7935 48.8479 48.8676 48.9460 48.9988 49.0326 49.1881 49.3218 49.4830 49.7215 49.8556 50.3390 52.4314 52.9085 53.4538 53.9745 54.3137 54.6711 66.3800 68.1756 69.0461 69.3321 69.9330 70.0577 73.4378 74.0008 75.1035 75.9654 76.7166 77.3344 687.1193 689.5880 690.8053 694.5161 695.3991 696.0356 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875717 0.466267 0.415480 0.465917 0.411935 0.422514 -0.883076 0.461312 -0.875107 0.430600 0.417801 0.448694 -0.857095 0.443567 -0.895572 0.419869 -0.882252 0.464865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8757 0.5337 0.5845 0.5341 0.5881 0.5775 8.8831 0.5387 8.8751 0.5694 0.5822 0.5513 8.8571 0.5564 8.8956 0.5801 8.8823 0.5351 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 -0.8757 0.4663 0.4155 0.4659 0.4119 0.4225 -0.8831 0.4613 -0.8751 0.4306 0.4178 0.4487 -0.8571 0.4436 -0.8956 0.4199 -0.8823 0.4649 1.6552 0.8078 0.8073 0.8095 0.8103 0.8016 1.6406 0.8129 1.6707 0.8168 0.8061 0.8190 1.6584 0.8223 1.6383 0.8049 1.6518 0.8105 1.6552 0.8078 0.8073 0.8095 0.8103 0.8016 1.6406 0.8129 1.6707 0.8168 0.8061 0.8190 1.6584 0.8223 1.6383 0.8049 1.6518 0.8105 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6445 0.8063 0.1733 0.1616 0.6285 0.1799 0.8113 0.8019 0.6433 0.8049 0.1693 0.7637 0.6998 0.1237 0.6985 0.1214 0.8032 0.6374 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005216670 -457.634211612219 0.93434 -0.18999 0.74435 0.83164 -0.11522 0.71642 0.17349 0.00658 0.18007 1.04868 2.66554 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2439;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.7113957017 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 2.975e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2439;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; -457.67413940 284.71139570 -742.38553511 -1198.11420217 455.72866707 -912.65931525 454.98517585 2.00591000 29.999986488233 29.999986488233 59.999972976467 -30.073792704395 -2.676550487004 -32.750343191399 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 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 -530.1057 -529.9782 -529.9271 -529.9135 -529.8976 -529.8157 -30.4099 -30.1441 -30.1225 -29.7708 -29.6463 -29.4633 -16.2057 -16.0520 -15.9615 -15.9094 -15.8037 -15.5238 -13.1595 -12.8885 -12.3133 -11.7511 -11.6107 -11.0173 -10.0410 -9.8909 -9.8112 -9.7487 -9.6931 -9.6176 2.9859 3.7641 4.1786 4.5662 4.8886 5.6089 7.7006 7.8388 8.1126 9.1513 9.9171 10.5487 22.4963 22.7826 23.2245 23.6307 23.9734 24.6359 24.9529 25.2846 25.8786 26.5448 26.5988 26.9048 27.4101 27.6626 27.9379 28.2667 28.9025 29.1196 31.6888 31.8088 32.1509 32.6735 32.8011 32.9921 33.3567 34.2023 34.5526 35.0341 35.9934 38.5187 46.4347 47.7821 48.1399 48.3983 48.6221 48.6768 48.7921 48.8483 48.8699 48.9484 48.9974 49.0376 49.1893 49.3278 49.4771 49.7311 49.8639 50.3430 52.4293 52.9110 53.4461 53.9663 54.3223 54.6510 66.3756 68.1348 69.0283 69.2991 69.9306 70.0577 73.4460 73.9824 75.1331 75.9801 76.7464 77.3459 687.1247 689.5914 690.7975 694.5205 695.4345 696.0508 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875745 0.466299 0.415358 0.465935 0.412179 0.422322 -0.882988 0.461362 -0.875546 0.430662 0.417701 0.448932 -0.856757 0.443628 -0.895628 0.419853 -0.882440 0.464873 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8757 0.5337 0.5846 0.5341 0.5878 0.5777 8.8830 0.5386 8.8755 0.5693 0.5823 0.5511 8.8568 0.5564 8.8956 0.5801 8.8824 0.5351 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 -0.8757 0.4663 0.4154 0.4659 0.4122 0.4223 -0.8830 0.4614 -0.8755 0.4307 0.4177 0.4489 -0.8568 0.4436 -0.8956 0.4199 -0.8824 0.4649 1.6552 0.8077 0.8075 0.8095 0.8102 0.8018 1.6409 0.8130 1.6707 0.8170 0.8061 0.8188 1.6592 0.8221 1.6384 0.8049 1.6514 0.8105 1.6552 0.8077 0.8075 0.8095 0.8102 0.8018 1.6409 0.8130 1.6707 0.8170 0.8061 0.8188 1.6592 0.8221 1.6384 0.8049 1.6514 0.8105 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6436 0.8064 0.1741 0.1624 0.6284 0.1800 0.8110 0.8020 0.6425 0.8050 0.1702 0.7631 0.6991 0.1243 0.6989 0.1208 0.8032 0.6366 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005221991 -457.634214560446 0.93482 -0.18667 0.74815 0.83886 -0.11971 0.71916 0.16558 0.00661 0.17219 1.05194 2.67381 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2439;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.7113957017 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 2.975e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2439;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; -457.67413796 284.71139570 -742.38553366 -1198.11411807 455.72858441 -912.65922227 454.98508431 2.00591020 29.999986488158 29.999986488158 59.999972976316 -30.073790080861 -2.676550393588 -32.750340474448 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 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 -530.1060 -529.9770 -529.9269 -529.9138 -529.8974 -529.8159 -30.4098 -30.1441 -30.1226 -29.7709 -29.6462 -29.4633 -16.2057 -16.0519 -15.9612 -15.9094 -15.8037 -15.5238 -13.1593 -12.8885 -12.3133 -11.7509 -11.6107 -11.0172 -10.0411 -9.8906 -9.8111 -9.7487 -9.6931 -9.6176 2.9859 3.7641 4.1786 4.5661 4.8886 5.6089 7.7005 7.8388 8.1127 9.1513 9.9171 10.5488 22.4963 22.7826 23.2245 23.6308 23.9734 24.6359 24.9530 25.2846 25.8786 26.5448 26.5988 26.9049 27.4101 27.6626 27.9379 28.2667 28.9025 29.1195 31.6888 31.8088 32.1509 32.6736 32.8011 32.9923 33.3568 34.2022 34.5526 35.0341 35.9934 38.5187 46.4347 47.7821 48.1399 48.3985 48.6222 48.6769 48.7921 48.8483 48.8700 48.9484 48.9974 49.0377 49.1893 49.3278 49.4770 49.7313 49.8639 50.3430 52.4293 52.9110 53.4462 53.9664 54.3224 54.6510 66.3756 68.1347 69.0284 69.2993 69.9305 70.0577 73.4460 73.9823 75.1332 75.9802 76.7464 77.3460 687.1248 689.5915 690.7974 694.5205 695.4347 696.0512 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875743 0.466299 0.415357 0.465935 0.412180 0.422314 -0.882991 0.461363 -0.875543 0.430661 0.417702 0.448931 -0.856760 0.443629 -0.895633 0.419855 -0.882425 0.464868 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8757 0.5337 0.5846 0.5341 0.5878 0.5777 8.8830 0.5386 8.8755 0.5693 0.5823 0.5511 8.8568 0.5564 8.8956 0.5801 8.8824 0.5351 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 -0.8757 0.4663 0.4154 0.4659 0.4122 0.4223 -0.8830 0.4614 -0.8755 0.4307 0.4177 0.4489 -0.8568 0.4436 -0.8956 0.4199 -0.8824 0.4649 1.6552 0.8077 0.8075 0.8095 0.8102 0.8018 1.6409 0.8130 1.6707 0.8170 0.8061 0.8188 1.6592 0.8221 1.6384 0.8049 1.6514 0.8105 1.6552 0.8077 0.8075 0.8095 0.8102 0.8018 1.6409 0.8130 1.6707 0.8170 0.8061 0.8188 1.6592 0.8221 1.6384 0.8049 1.6514 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6436 0.8064 0.1741 0.1624 0.6284 0.1800 0.8110 0.8021 0.6425 0.8050 0.1702 0.7631 0.6991 0.1243 0.6989 0.1208 0.8032 0.6366 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005221991 -457.634213111523 0.93482 -0.18666 0.74816 0.83886 -0.11969 0.71918 0.16558 0.00661 0.17219 1.05196 2.67386