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:-.9493,-2.3876,.9827;-1.5864,-2.2561,.2792;-.0759,-2.2419,.5701;-1.3035,2.7355,1.1895;-.6978,-.8239,1.9463;2.1846,.4162,-2.3335;-.354,1.9365,-1.759;-1.123,1.8997,-2.3301;1.4982,-1.4866,.1064;2.231,-2.0974,.0125;-.7102,1.9664,-.836;1.4676,-.9549,-.7274;-.2665,.0234,2.1736;.632,-.1114,1.8521;-1.3681,1.9248,.6833;-.982,1.2161,1.2571;1.3699,-.0363,-2.1094;.6979,.6832,-1.9998; 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 285.1961569783 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 2.999e-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:-.9493,-2.3876,.9827;-1.5864,-2.2561,.2792;-.0759,-2.2419,.5701;-1.3035,2.7355,1.1895;-.6978,-.8239,1.9463;2.1846,.4162,-2.3335;-.354,1.9365,-1.759;-1.123,1.8997,-2.3301;1.4982,-1.4866,.1064;2.231,-2.0974,.0125;-.7102,1.9664,-.836;1.4676,-.9549,-.7274;-.2665,.0234,2.1736;.632,-.1114,1.8521;-1.3681,1.9248,.6833;-.982,1.2161,1.2571;1.3699,-.0363,-2.1094;.6979,.6832,-1.9998; -457.67487547 285.19615698 -742.87103244 -1198.98261318 456.11158073 -912.65989442 454.98501895 2.00591197 29.999990549000 29.999990549000 59.999981098000 -30.073838470733 -2.676792912575 -32.750631383308 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 -530.1340 -530.0570 -530.0068 -529.9427 -529.9325 -529.8488 -30.4633 -30.2066 -30.1743 -29.7512 -29.7216 -29.5087 -16.2275 -16.0536 -16.0269 -15.9696 -15.8692 -15.5544 -13.2318 -12.9363 -12.3817 -11.8319 -11.6271 -11.0453 -10.0915 -9.9157 -9.8633 -9.8585 -9.7832 -9.5732 2.9325 3.8291 4.0381 4.5761 4.8066 5.4714 7.7886 7.8088 8.1259 9.2005 9.8164 10.4896 22.3031 22.5715 23.1654 23.6151 23.8311 24.6205 24.9574 25.7064 25.8155 25.9740 26.2102 26.8891 27.1824 27.4939 27.9411 28.5449 28.8829 29.5316 31.4940 31.9498 31.9695 32.5815 33.0498 33.2310 33.5799 33.6865 34.4078 34.8505 35.7705 38.2646 46.4070 47.7331 48.2358 48.2870 48.4946 48.6486 48.6928 48.7935 48.8127 48.9067 48.9387 49.0140 49.0826 49.2251 49.5151 49.6675 49.8236 50.1380 52.0992 52.9175 53.2972 53.7970 54.1826 54.7577 66.7042 68.3758 68.8278 69.2915 69.6446 69.9430 73.5286 74.3236 75.2178 75.9900 76.7797 77.2777 686.9180 689.7874 690.9186 694.6992 695.4207 696.0654 -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 -0.858701 0.413232 0.444669 0.420309 0.452166 0.417326 -0.882768 0.419365 -0.890583 0.419965 0.464416 0.461901 -0.871456 0.430991 -0.884902 0.461115 -0.881393 0.464347 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 8.8587 0.5868 0.5553 0.5797 0.5478 0.5827 8.8828 0.5806 8.8906 0.5800 0.5356 0.5381 8.8715 0.5690 8.8849 0.5389 8.8814 0.5357 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 -0.8587 0.4132 0.4447 0.4203 0.4522 0.4173 -0.8828 0.4194 -0.8906 0.4200 0.4644 0.4619 -0.8715 0.4310 -0.8849 0.4611 -0.8814 0.4643 1.6615 0.8094 0.8225 0.8037 0.8176 0.8057 1.6481 0.8040 1.6403 0.8044 0.8109 0.8135 1.6774 0.8110 1.6436 0.8147 1.6486 0.8104 1.6615 0.8094 0.8225 0.8037 0.8176 0.8057 1.6481 0.8040 1.6403 0.8044 0.8109 0.8135 1.6774 0.8110 1.6436 0.8147 1.6486 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 0.8101 0.6911 0.1335 0.1291 0.8033 0.6881 0.8059 0.8041 0.6383 0.1736 0.8030 0.6388 0.1721 0.1730 0.7735 0.1780 0.6365 0.6373 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005208702 -457.635256723489 0.72736 -0.12539 0.60197 0.40220 -0.01058 0.39162 -1.06127 0.18324 -0.87804 1.13432 2.88322 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:-.9482,-2.3871,.9828;-1.5867,-2.2563,.2801;-.075,-2.2421,.5698;-1.3042,2.7349,1.1895;-.6983,-.8231,1.9449;2.1846,.4154,-2.3361;-.3533,1.9368,-1.7579;-1.1215,1.9007,-2.3297;1.499,-1.4855,.1065;2.2315,-2.0959,.0137;-.7106,1.9663,-.8354;1.4649,-.9595,-.7309;-.2672,.0234,2.1743;.6311,-.1102,1.8542;-1.3684,1.924,.6833;-.9823,1.2159,1.2576;1.3702,-.0362,-2.1093;.6988,.6839,-1.9998; 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 285.2175497375 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 2.996e-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 0.019 sec Total time needed 0.024 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:-.9482,-2.3871,.9828;-1.5867,-2.2563,.2801;-.075,-2.2421,.5698;-1.3042,2.7349,1.1895;-.6983,-.8231,1.9449;2.1846,.4154,-2.3361;-.3533,1.9368,-1.7579;-1.1215,1.9007,-2.3297;1.499,-1.4855,.1065;2.2315,-2.0959,.0137;-.7106,1.9663,-.8354;1.4649,-.9595,-.7309;-.2672,.0234,2.1743;.6311,-.1102,1.8542;-1.3684,1.924,.6833;-.9823,1.2159,1.2576;1.3702,-.0362,-2.1093;.6988,.6839,-1.9998; -457.67486026 285.21754974 -742.89241000 -1199.02549248 456.13308248 -912.66303042 454.98817015 2.00590497 29.999990914435 29.999990914435 59.999981828870 -30.074354041607 -2.676842849882 -32.751196891489 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 -530.1287 -530.0534 -530.0038 -529.9423 -529.9247 -529.8511 -30.4632 -30.2078 -30.1747 -29.7511 -29.7220 -29.5090 -16.2282 -16.0522 -16.0249 -15.9702 -15.8725 -15.5599 -13.2321 -12.9356 -12.3778 -11.8310 -11.6264 -11.0438 -10.0935 -9.9133 -9.8591 -9.8563 -9.7820 -9.5740 2.9368 3.8317 4.0396 4.5765 4.8097 5.4782 7.7921 7.8176 8.1267 9.2033 9.8209 10.4954 22.3049 22.5756 23.1662 23.6158 23.8321 24.6206 24.9622 25.7081 25.8220 25.9768 26.2115 26.8927 27.1830 27.4870 27.9424 28.5461 28.8815 29.5369 31.4952 31.9512 31.9827 32.5788 33.0544 33.2368 33.5820 33.6837 34.4083 34.8473 35.7770 38.2634 46.4109 47.7313 48.2376 48.2913 48.4961 48.6482 48.6950 48.7939 48.8137 48.9108 48.9405 49.0150 49.0823 49.2256 49.5130 49.6673 49.8250 50.1349 52.1029 52.9236 53.2972 53.8011 54.1811 54.7571 66.7274 68.3657 68.8373 69.3044 69.6469 69.9762 73.5549 74.3266 75.2234 75.9963 76.7881 77.2918 686.9231 689.8018 690.9175 694.7052 695.4218 696.0715 -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 -0.858666 0.413244 0.444638 0.420295 0.452168 0.417411 -0.882809 0.419305 -0.890580 0.419906 0.464463 0.462048 -0.871498 0.431092 -0.884902 0.461130 -0.881652 0.464407 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 8.8587 0.5868 0.5554 0.5797 0.5478 0.5826 8.8828 0.5807 8.8906 0.5801 0.5355 0.5380 8.8715 0.5689 8.8849 0.5389 8.8817 0.5356 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 -0.8587 0.4132 0.4446 0.4203 0.4522 0.4174 -0.8828 0.4193 -0.8906 0.4199 0.4645 0.4620 -0.8715 0.4311 -0.8849 0.4611 -0.8817 0.4644 1.6615 0.8094 0.8226 0.8037 0.8177 0.8056 1.6480 0.8040 1.6404 0.8045 0.8108 0.8133 1.6774 0.8108 1.6436 0.8147 1.6481 0.8103 1.6615 0.8094 0.8226 0.8037 0.8177 0.8056 1.6480 0.8040 1.6404 0.8045 0.8108 0.8133 1.6774 0.8108 1.6436 0.8147 1.6481 0.8103 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8101 0.6910 0.1337 0.1293 0.8033 0.6880 0.8059 0.8042 0.6382 0.1736 0.8030 0.6389 0.1722 0.1727 0.7735 0.1781 0.6364 0.6373 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005208435 -457.635252063017 0.72242 -0.12416 0.59826 0.39895 -0.01044 0.38851 -1.06657 0.18448 -0.88209 1.13443 2.88350 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:-.9482,-2.386,.9829;-1.5884,-2.2567,.2812;-.075,-2.243,.5694;-1.3055,2.7338,1.1892;-.6981,-.8231,1.9442;2.183,.4125,-2.3421;-.3514,1.9374,-1.7563;-1.119,1.9029,-2.3287;1.4976,-1.4885,.1037;2.2336,-2.0939,.0138;-.7098,1.9658,-.834;1.4694,-.956,-.7299;-.2689,.0236,2.1753;.6297,-.1071,1.8579;-1.3695,1.9229,.683;-.9836,1.2153,1.2577;1.3692,-.0377,-2.1107;.6992,.6834,-1.9991; 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 285.2207930586 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.026 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:-.9482,-2.386,.9829;-1.5884,-2.2567,.2812;-.075,-2.243,.5694;-1.3055,2.7338,1.1892;-.6981,-.8231,1.9442;2.183,.4125,-2.3421;-.3514,1.9374,-1.7563;-1.119,1.9029,-2.3287;1.4976,-1.4885,.1037;2.2336,-2.0939,.0138;-.7098,1.9658,-.834;1.4694,-.956,-.7299;-.2689,.0236,2.1753;.6297,-.1071,1.8579;-1.3695,1.9229,.683;-.9836,1.2153,1.2577;1.3692,-.0377,-2.1107;.6992,.6834,-1.9991; -457.67482993 285.22079306 -742.89562299 -1199.03288566 456.13726268 -912.66702575 454.99219583 2.00589600 29.999989543261 29.999989543261 59.999979086523 -30.074945043777 -2.676894349969 -32.751839393746 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 -530.1187 -530.0551 -530.0017 -529.9442 -529.9227 -529.8461 -30.4635 -30.2106 -30.1740 -29.7475 -29.7242 -29.5100 -16.2272 -16.0517 -16.0243 -15.9715 -15.8760 -15.5705 -13.2319 -12.9320 -12.3795 -11.8298 -11.6176 -11.0428 -10.0859 -9.9133 -9.8603 -9.8576 -9.7827 -9.5721 2.9412 3.8355 4.0392 4.5808 4.8124 5.4741 7.7974 7.8262 8.1345 9.2117 9.8259 10.5000 22.3033 22.5757 23.1695 23.6142 23.8387 24.6247 24.9671 25.7036 25.8212 25.9779 26.2064 26.8825 27.1860 27.4923 27.9404 28.5502 28.8830 29.5396 31.4944 31.9550 31.9811 32.5876 33.0672 33.2310 33.5839 33.6876 34.4042 34.8597 35.7670 38.2732 46.4134 47.7370 48.2369 48.2909 48.4918 48.6510 48.6957 48.8000 48.8129 48.9116 48.9403 49.0140 49.0794 49.2275 49.5160 49.6700 49.8255 50.1357 52.1047 52.9259 53.3017 53.7978 54.1821 54.7573 66.7598 68.3745 68.8555 69.3175 69.6462 70.0016 73.5863 74.3484 75.2267 76.0073 76.8061 77.3009 686.9228 689.8118 690.9292 694.7118 695.4325 696.0782 -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 -0.858947 0.413346 0.445133 0.420274 0.452362 0.417319 -0.882886 0.419311 -0.890817 0.419845 0.464463 0.461948 -0.871455 0.430872 -0.884834 0.461161 -0.881493 0.464397 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 8.8589 0.5867 0.5549 0.5797 0.5476 0.5827 8.8829 0.5807 8.8908 0.5802 0.5355 0.5381 8.8715 0.5691 8.8848 0.5388 8.8815 0.5356 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 -0.8589 0.4133 0.4451 0.4203 0.4524 0.4173 -0.8829 0.4193 -0.8908 0.4198 0.4645 0.4619 -0.8715 0.4309 -0.8848 0.4612 -0.8815 0.4644 1.6614 0.8094 0.8222 0.8037 0.8177 0.8057 1.6479 0.8040 1.6397 0.8045 0.8108 0.8134 1.6773 0.8109 1.6437 0.8146 1.6483 0.8103 1.6614 0.8094 0.8222 0.8037 0.8177 0.8057 1.6479 0.8040 1.6397 0.8045 0.8108 0.8134 1.6773 0.8109 1.6437 0.8146 1.6483 0.8103 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8100 0.6907 0.1341 0.1291 0.8034 0.6876 0.8059 0.8042 0.6381 0.1736 0.8031 0.6389 0.1723 0.1729 0.7740 0.1782 0.6364 0.6373 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005207165 -457.635253758286 0.73073 -0.12608 0.60466 0.40813 -0.01217 0.39596 -1.06237 0.18387 -0.87849 1.13760 2.89156 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:-.9476,-2.3856,.983;-1.5881,-2.2571,.2816;-.0749,-2.2411,.569;-1.3064,2.7334,1.1893;-.6977,-.8241,1.9451;2.1828,.4119,-2.3434;-.3503,1.9381,-1.7558;-1.1179,1.9037,-2.3283;1.4986,-1.4872,.1042;2.2338,-2.0944,.0135;-.7087,1.9656,-.8334;1.4676,-.9577,-.7311;-.2698,.0237,2.1756;.6299,-.1061,1.8589;-1.3703,1.9228,.6827;-.985,1.2146,1.2573;1.369,-.0381,-2.1116;.6994,.6832,-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 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 285.2051565045 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 2.995e-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:-.9476,-2.3856,.983;-1.5881,-2.2571,.2816;-.0749,-2.2411,.569;-1.3064,2.7334,1.1893;-.6977,-.8241,1.9451;2.1828,.4119,-2.3434;-.3503,1.9381,-1.7558;-1.1179,1.9037,-2.3283;1.4986,-1.4872,.1042;2.2338,-2.0944,.0135;-.7087,1.9656,-.8334;1.4676,-.9577,-.7311;-.2698,.0237,2.1756;.6299,-.1061,1.8589;-1.3703,1.9228,.6827;-.985,1.2146,1.2573;1.369,-.0381,-2.1116;.6994,.6832,-1.999; -457.67479075 285.20515650 -742.87994725 -1199.00240754 456.12246029 -912.66338810 454.98859735 2.00590387 29.999989550358 29.999989550358 59.999979100717 -30.074628318920 -2.676866099764 -32.751494418685 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 -530.1203 -530.0533 -530.0003 -529.9428 -529.9236 -529.8500 -30.4612 -30.2073 -30.1728 -29.7486 -29.7212 -29.5077 -16.2261 -16.0499 -16.0224 -15.9709 -15.8772 -15.5659 -13.2307 -12.9308 -12.3789 -11.8282 -11.6204 -11.0424 -10.0875 -9.9116 -9.8583 -9.8559 -9.7826 -9.5727 2.9392 3.8344 4.0393 4.5794 4.8118 5.4694 7.7943 7.8253 8.1331 9.2106 9.8238 10.4989 22.3064 22.5730 23.1697 23.6137 23.8379 24.6252 24.9674 25.7033 25.8185 25.9765 26.2050 26.8825 27.1823 27.4892 27.9375 28.5517 28.8834 29.5433 31.4953 31.9528 31.9853 32.5823 33.0641 33.2335 33.5846 33.6851 34.4031 34.8562 35.7618 38.2678 46.4110 47.7369 48.2386 48.2919 48.4940 48.6511 48.6968 48.7990 48.8141 48.9117 48.9410 49.0157 49.0812 49.2265 49.5137 49.6707 49.8272 50.1312 52.1032 52.9281 53.3013 53.8000 54.1812 54.7543 66.7528 68.3798 68.8454 69.3088 69.6430 69.9867 73.5728 74.3449 75.2310 76.0038 76.7969 77.2892 686.9191 689.8123 690.9264 694.7130 695.4289 696.0783 -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 -0.858959 0.413387 0.445009 0.420275 0.452412 0.417361 -0.882822 0.419285 -0.890689 0.419842 0.464432 0.461945 -0.871473 0.430891 -0.884828 0.461158 -0.881582 0.464357 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 8.8590 0.5866 0.5550 0.5797 0.5476 0.5826 8.8828 0.5807 8.8907 0.5802 0.5356 0.5381 8.8715 0.5691 8.8848 0.5388 8.8816 0.5356 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 -0.8590 0.4134 0.4450 0.4203 0.4524 0.4174 -0.8828 0.4193 -0.8907 0.4198 0.4644 0.4619 -0.8715 0.4309 -0.8848 0.4612 -0.8816 0.4644 1.6614 0.8093 0.8223 0.8037 0.8176 0.8057 1.6480 0.8041 1.6399 0.8045 0.8108 0.8134 1.6773 0.8108 1.6438 0.8146 1.6482 0.8103 1.6614 0.8093 0.8223 0.8037 0.8176 0.8057 1.6480 0.8041 1.6399 0.8045 0.8108 0.8134 1.6773 0.8108 1.6438 0.8146 1.6482 0.8103 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8099 0.6906 0.1341 0.1293 0.8034 0.6875 0.8059 0.8042 0.6381 0.1737 0.8031 0.6390 0.1723 0.1728 0.7741 0.1782 0.6364 0.6372 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005207096 -457.635210037754 0.72906 -0.12597 0.60309 0.40314 -0.01180 0.39135 -1.06272 0.18445 -0.87827 1.13500 2.88494 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:-.9467,-2.3848,.9837;-1.5874,-2.2567,.2826;-.0741,-2.2417,.5688;-1.3087,2.7329,1.1889;-.699,-.8234,1.9439;2.1825,.4098,-2.3471;-.3487,1.9384,-1.7543;-1.1156,1.9054,-2.328;1.4982,-1.4876,.1036;2.2348,-2.0936,.0138;-.7085,1.9661,-.8325;1.4672,-.9582,-.7317;-.2706,.0236,2.1772;.6294,-.1056,1.86;-1.3713,1.9217,.683;-.9855,1.2145,1.2586;1.3686,-.0387,-2.1124;.6999,.6835,-2.0005; 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 285.2015986471 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 2.994e-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 0.017 sec Total time needed 0.022 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:-.9467,-2.3848,.9837;-1.5874,-2.2567,.2826;-.0741,-2.2417,.5688;-1.3087,2.7329,1.1889;-.699,-.8234,1.9439;2.1825,.4098,-2.3471;-.3487,1.9384,-1.7543;-1.1156,1.9054,-2.328;1.4982,-1.4876,.1036;2.2348,-2.0936,.0138;-.7085,1.9661,-.8325;1.4672,-.9582,-.7317;-.2706,.0236,2.1772;.6294,-.1056,1.86;-1.3713,1.9217,.683;-.9855,1.2145,1.2586;1.3686,-.0387,-2.1124;.6999,.6835,-2.0005; -457.67484043 285.20159865 -742.87643908 -1198.99924413 456.12280506 -912.66353524 454.98869481 2.00590376 29.999989184103 29.999989184103 59.999978368206 -30.074442111791 -2.676863795859 -32.751305907650 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 -530.1225 -530.0521 -530.0017 -529.9439 -529.9251 -529.8479 -30.4602 -30.2064 -30.1719 -29.7478 -29.7196 -29.5064 -16.2253 -16.0483 -16.0223 -15.9703 -15.8764 -15.5638 -13.2300 -12.9288 -12.3799 -11.8281 -11.6189 -11.0415 -10.0874 -9.9116 -9.8576 -9.8553 -9.7809 -9.5724 2.9392 3.8339 4.0391 4.5802 4.8107 5.4667 7.7955 7.8283 8.1341 9.2118 9.8231 10.5004 22.3057 22.5724 23.1683 23.6141 23.8388 24.6241 24.9683 25.7015 25.8176 25.9770 26.2012 26.8788 27.1803 27.4899 27.9350 28.5532 28.8848 29.5421 31.4968 31.9490 31.9891 32.5814 33.0650 33.2302 33.5833 33.6861 34.4028 34.8562 35.7629 38.2746 46.4122 47.7379 48.2397 48.2943 48.4949 48.6543 48.6984 48.7988 48.8155 48.9137 48.9431 49.0151 49.0814 49.2273 49.5132 49.6719 49.8276 50.1292 52.1025 52.9259 53.3024 53.8007 54.1798 54.7492 66.7485 68.3842 68.8480 69.3086 69.6463 69.9825 73.5851 74.3396 75.2212 75.9984 76.7935 77.3031 686.9177 689.8153 690.9280 694.7153 695.4265 696.0793 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 -0.858917 0.413401 0.445109 0.420268 0.452461 0.417338 -0.882867 0.419243 -0.890678 0.419803 0.464465 0.462047 -0.871491 0.430799 -0.884833 0.461117 -0.881670 0.464405 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 8.8589 0.5866 0.5549 0.5797 0.5475 0.5827 8.8829 0.5808 8.8907 0.5802 0.5355 0.5380 8.8715 0.5692 8.8848 0.5389 8.8817 0.5356 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 -0.8589 0.4134 0.4451 0.4203 0.4525 0.4173 -0.8829 0.4192 -0.8907 0.4198 0.4645 0.4620 -0.8715 0.4308 -0.8848 0.4611 -0.8817 0.4644 1.6616 0.8093 0.8222 0.8037 0.8176 0.8057 1.6479 0.8041 1.6399 0.8046 0.8108 0.8133 1.6772 0.8109 1.6437 0.8147 1.6480 0.8103 1.6616 0.8093 0.8222 0.8037 0.8176 0.8057 1.6479 0.8041 1.6399 0.8046 0.8108 0.8133 1.6772 0.8109 1.6437 0.8147 1.6480 0.8103 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8099 0.6905 0.1344 0.1294 0.8034 0.6871 0.8059 0.8042 0.6380 0.1736 0.8031 0.6390 0.1724 0.1726 0.7742 0.1783 0.6363 0.6372 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005206457 -457.635256313432 0.72904 -0.12609 0.60295 0.40604 -0.01279 0.39325 -1.06928 0.18555 -0.88373 1.13981 2.89717 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.3121,2.7316,1.1886;-.6988,-.8241,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.7071,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9875,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; 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 285.1985457769 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 0.006 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.3121,2.7316,1.1886;-.6988,-.8241,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.7071,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9875,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; -457.67483580 285.19854578 -742.87338158 -1198.99458110 456.12119952 -912.66396845 454.98913265 2.00590279 29.999988457959 29.999988457959 59.999976915919 -30.074516683444 -2.676880464515 -32.751397147959 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 -530.1210 -530.0506 -530.0007 -529.9434 -529.9232 -529.8488 -30.4593 -30.2060 -30.1717 -29.7475 -29.7188 -29.5051 -16.2254 -16.0466 -16.0204 -15.9703 -15.8779 -15.5639 -13.2289 -12.9266 -12.3821 -11.8269 -11.6178 -11.0409 -10.0865 -9.9105 -9.8566 -9.8540 -9.7805 -9.5718 2.9404 3.8351 4.0393 4.5812 4.8119 5.4630 7.7965 7.8356 8.1362 9.2157 9.8241 10.5027 22.3058 22.5684 23.1700 23.6147 23.8407 24.6255 24.9723 25.6982 25.8172 25.9765 26.1982 26.8754 27.1782 27.4900 27.9326 28.5576 28.8881 29.5486 31.4975 31.9470 31.9979 32.5794 33.0682 33.2302 33.5840 33.6881 34.4010 34.8575 35.7562 38.2755 46.4130 47.7397 48.2408 48.2958 48.4954 48.6542 48.6998 48.7993 48.8166 48.9140 48.9436 49.0158 49.0819 49.2269 49.5119 49.6733 49.8290 50.1244 52.1020 52.9297 53.3042 53.8009 54.1791 54.7441 66.7674 68.3879 68.8505 69.3112 69.6465 69.9913 73.5981 74.3467 75.2252 75.9996 76.7960 77.3005 686.9159 689.8249 690.9318 694.7227 695.4273 696.0834 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 -0.858978 0.413488 0.445234 0.420251 0.452601 0.417323 -0.882862 0.419225 -0.890677 0.419762 0.464457 0.462047 -0.871515 0.430657 -0.884827 0.461142 -0.881718 0.464391 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 8.8590 0.5865 0.5548 0.5797 0.5474 0.5827 8.8829 0.5808 8.8907 0.5802 0.5355 0.5380 8.8715 0.5693 8.8848 0.5389 8.8817 0.5356 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 -0.8590 0.4135 0.4452 0.4203 0.4526 0.4173 -0.8829 0.4192 -0.8907 0.4198 0.4645 0.4620 -0.8715 0.4307 -0.8848 0.4611 -0.8817 0.4644 1.6617 0.8093 0.8221 0.8037 0.8175 0.8057 1.6479 0.8041 1.6398 0.8046 0.8108 0.8133 1.6771 0.8108 1.6438 0.8147 1.6479 0.8103 1.6617 0.8093 0.8221 0.8037 0.8175 0.8057 1.6479 0.8041 1.6398 0.8046 0.8108 0.8133 1.6771 0.8108 1.6438 0.8147 1.6479 0.8103 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8098 0.6902 0.1348 0.1295 0.8034 0.6866 0.8059 0.8042 0.6379 0.1736 0.8032 0.6391 0.1725 0.1726 0.7746 0.1784 0.6362 0.6372 0 1 0 2 0 4 2 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 10 14 11 16 12 13 12 15 14 15 16 17 -0.005205836 -457.635257469007 0.73124 -0.12681 0.60442 0.40548 -0.01352 0.39196 -1.06987 0.18606 -0.88381 1.14021 2.89819 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.3121,2.7316,1.1886;-.6988,-.8241,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.7071,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9875,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; 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 285.1985457769 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 0.005 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 0.016 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 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.3121,2.7316,1.1886;-.6988,-.8241,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.7071,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9875,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; 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