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:-.0201,1.1273,-1.5599;-.8506,.7524,-1.2265;.5897,.375,-1.5388;.8785,2.0891,1.6761;.1096,-.866,1.517;-.793,-.715,1.2099;-2.1206,-.4903,-.4411;-3.0651,-.3974,-.5723;.3829,-.0159,1.9381;-1.8539,-1.3316,-.875;.8187,1.5312,2.4886;1.6865,1.5699,2.8939;-1.0038,-2.7264,-1.471;-1.0529,-3.4445,-.8371;-.0988,-2.3649,-1.3745;1.2461,-1.3564,-.775;2.1644,-1.6219,-.6985;.9123,-1.1682,.1506;1.0002,2.8616,.1943;.513,3.6819,.1099;.6275,2.2532,-.49; 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 386.0568918231 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 3.115e-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:-.0201,1.1273,-1.5599;-.8506,.7524,-1.2265;.5897,.375,-1.5388;.8785,2.0891,1.6761;.1096,-.866,1.517;-.793,-.715,1.2099;-2.1206,-.4903,-.4411;-3.0651,-.3974,-.5723;.3829,-.0159,1.9381;-1.8539,-1.3316,-.875;.8187,1.5312,2.4886;1.6865,1.5699,2.8939;-1.0038,-2.7264,-1.471;-1.0529,-3.4445,-.8371;-.0988,-2.3649,-1.3745;1.2461,-1.3564,-.775;2.1644,-1.6219,-.6985;.9123,-1.1682,.1506;1.0002,2.8616,.1943;.513,3.6819,.1099;.6275,2.2532,-.49; -533.96597368 386.05689182 -920.02286551 -1505.46085141 585.43798590 -1064.74255400 530.77658032 2.00600892 35.000020832940 35.000020832940 70.000041665881 -35.080836995373 -3.125318022086 -38.206155017460 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 -530.3426 -530.3269 -530.2949 -529.8158 -529.7775 -529.7522 -529.7319 -30.6363 -30.2822 -30.1679 -30.0050 -29.8621 -29.4839 -29.3648 -16.6547 -16.3106 -16.0517 -15.9379 -15.7443 -15.6022 -15.4888 -13.3014 -12.8567 -12.4807 -12.4018 -11.6628 -11.6039 -11.0146 -10.2431 -10.2244 -10.0277 -9.7410 -9.7210 -9.5606 -9.5120 2.6568 3.8067 3.9828 4.3790 4.6201 5.8889 6.1568 7.7450 7.8427 8.3882 8.9350 9.1552 9.9169 10.3531 22.0425 22.5671 23.2183 23.4437 23.6489 24.2438 24.8751 24.9766 25.3552 25.4214 26.0156 26.3004 26.7609 27.2563 27.5379 28.0809 28.4135 28.6991 29.0753 29.7341 30.0523 30.9547 31.3874 32.0838 32.4434 32.5543 33.0159 33.2746 33.6357 34.1180 34.9692 35.6648 36.9333 37.2735 38.4377 46.4828 47.2254 48.1831 48.3768 48.4854 48.4935 48.5821 48.6276 48.6949 48.7918 48.9147 48.9480 49.0027 49.1086 49.1942 49.3091 49.3988 49.5265 49.8528 50.5894 50.7440 52.5075 52.8624 53.6066 53.9595 54.2819 54.6994 54.8533 67.2996 67.5760 68.8914 69.4224 69.5909 69.8813 70.2625 73.2393 74.0348 74.5160 75.2081 75.9981 76.1092 76.8955 686.7958 688.6151 691.4934 693.0334 694.8397 695.6335 696.5787 -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 -0.886226 0.442071 0.442444 0.457744 -0.903410 0.435850 -0.879975 0.425813 0.459881 0.452914 -0.875525 0.415491 -0.857937 0.419804 0.456178 -0.890450 0.426868 0.460756 -0.880700 0.417931 0.460479 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 8.8862 0.5579 0.5576 0.5423 8.9034 0.5642 8.8800 0.5742 0.5401 0.5471 8.8755 0.5845 8.8579 0.5802 0.5438 8.8904 0.5731 0.5392 8.8807 0.5821 0.5395 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 -0.8862 0.4421 0.4424 0.4577 -0.9034 0.4358 -0.8800 0.4258 0.4599 0.4529 -0.8755 0.4155 -0.8579 0.4198 0.4562 -0.8904 0.4269 0.4608 -0.8807 0.4179 0.4605 1.6609 0.8221 0.8163 0.8162 1.6434 0.8164 1.6583 0.8009 0.8172 0.8180 1.6526 0.8072 1.6750 0.8042 0.8122 1.6624 0.8006 0.8140 1.6467 0.8057 0.8141 1.6609 0.8221 0.8163 0.8162 1.6434 0.8164 1.6583 0.8009 0.8172 0.8180 1.6526 0.8072 1.6750 0.8042 0.8122 1.6624 0.8006 0.8140 1.6467 0.8057 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7173 0.7287 0.1713 0.1048 0.6468 0.1679 0.7467 0.6500 0.2014 0.7983 0.6563 0.1674 0.1602 0.8074 0.8043 0.6791 0.1334 0.7961 0.6060 0.8053 0.6423 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007198823 -533.915481172852 -0.01662 -0.02787 -0.04449 -0.41615 -0.01111 -0.42726 0.38274 -0.11833 0.26441 0.50442 1.28214 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:-.0205,1.128,-1.5571;-.8519,.7512,-1.2268;.5879,.3749,-1.541;.8772,2.0905,1.6759;.1108,-.8652,1.5168;-.7924,-.7134,1.2108;-2.1196,-.4916,-.4383;-3.0629,-.394,-.5736;.3851,-.0162,1.9388;-1.8552,-1.3332,-.8731;.8178,1.532,2.4882;1.6853,1.5702,2.893;-1.0044,-2.7238,-1.4728;-1.0546,-3.4436,-.8408;-.0979,-2.3664,-1.3775;1.2475,-1.3584,-.7724;2.1645,-1.6266,-.6985;.9153,-1.17,.1534;.9995,2.8633,.1946;.5096,3.682,.1088;.6294,2.2534,-.49; 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 386.0830357356 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 3.114e-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 0.015 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:-.0205,1.128,-1.5571;-.8519,.7512,-1.2268;.5879,.3749,-1.541;.8772,2.0905,1.6759;.1108,-.8652,1.5168;-.7924,-.7134,1.2108;-2.1196,-.4916,-.4383;-3.0629,-.394,-.5736;.3851,-.0162,1.9388;-1.8552,-1.3332,-.8731;.8178,1.532,2.4882;1.6853,1.5702,2.893;-1.0044,-2.7238,-1.4728;-1.0546,-3.4436,-.8408;-.0979,-2.3664,-1.3775;1.2475,-1.3584,-.7724;2.1645,-1.6266,-.6985;.9153,-1.17,.1534;.9995,2.8633,.1946;.5096,3.682,.1088;.6294,2.2534,-.49; -533.96597318 386.08303574 -920.04900892 -1505.52188892 585.47288000 -1064.74472837 530.77875519 2.00600480 35.000023147389 35.000023147389 70.000046294779 -35.081174598797 -3.125360448878 -38.206535047675 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 -530.3293 -530.3251 -530.3009 -529.8114 -529.7711 -529.7522 -529.7201 -30.6357 -30.2787 -30.1664 -30.0039 -29.8584 -29.4799 -29.3581 -16.6495 -16.3090 -16.0557 -15.9334 -15.7398 -15.5977 -15.4848 -13.2977 -12.8562 -12.4800 -12.3999 -11.6544 -11.6046 -11.0073 -10.2428 -10.2196 -10.0279 -9.7343 -9.7187 -9.5558 -9.5053 2.6627 3.8113 3.9892 4.3800 4.6251 5.8940 6.1568 7.7380 7.8434 8.3889 8.9359 9.1631 9.9258 10.3642 22.0372 22.5605 23.2245 23.4447 23.6494 24.2420 24.8738 24.9793 25.3498 25.4206 26.0181 26.3049 26.7691 27.2569 27.5364 28.0884 28.4164 28.6991 29.0829 29.7407 30.0483 30.9542 31.3880 32.0826 32.4539 32.5562 33.0202 33.2697 33.6437 34.1170 34.9814 35.6679 36.9308 37.2706 38.4297 46.4906 47.2269 48.1816 48.3888 48.4850 48.4956 48.5847 48.6303 48.6989 48.7931 48.9201 48.9532 49.0086 49.1090 49.1985 49.3099 49.4054 49.5303 49.8599 50.5922 50.7439 52.5089 52.8580 53.6059 53.9691 54.2831 54.6944 54.8503 67.2897 67.5404 68.8868 69.4321 69.5976 69.8802 70.3004 73.2000 74.0254 74.5272 75.2191 76.0306 76.1346 76.9187 686.8011 688.6145 691.4914 693.0268 694.8308 695.6370 696.5804 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 -0.886213 0.442081 0.442414 0.457766 -0.903654 0.436066 -0.879890 0.425687 0.459882 0.453048 -0.875571 0.415449 -0.857834 0.419881 0.456134 -0.890701 0.426611 0.460983 -0.880679 0.417837 0.460704 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 8.8862 0.5579 0.5576 0.5422 8.9037 0.5639 8.8799 0.5743 0.5401 0.5470 8.8756 0.5846 8.8578 0.5801 0.5439 8.8907 0.5734 0.5390 8.8807 0.5822 0.5393 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 -0.8862 0.4421 0.4424 0.4578 -0.9037 0.4361 -0.8799 0.4257 0.4599 0.4530 -0.8756 0.4154 -0.8578 0.4199 0.4561 -0.8907 0.4266 0.4610 -0.8807 0.4178 0.4607 1.6609 0.8221 0.8162 0.8162 1.6431 0.8162 1.6585 0.8010 0.8173 0.8179 1.6526 0.8072 1.6752 0.8042 0.8123 1.6617 0.8007 0.8138 1.6468 0.8057 0.8138 1.6609 0.8221 0.8162 0.8162 1.6431 0.8162 1.6585 0.8010 0.8173 0.8179 1.6526 0.8072 1.6752 0.8042 0.8123 1.6617 0.8007 0.8138 1.6468 0.8057 0.8138 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7171 0.7292 0.1711 0.1051 0.6467 0.1680 0.7466 0.6500 0.2012 0.7984 0.6562 0.1674 0.1602 0.8074 0.8042 0.6793 0.1333 0.7963 0.6060 0.8053 0.6423 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007197221 -533.915496529366 -0.01881 -0.02910 -0.04791 -0.42451 -0.01021 -0.43471 0.36734 -0.11696 0.25038 0.50394 1.28093 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:-.0216,1.1279,-1.5553;-.8505,.7487,-1.2204;.5883,.3764,-1.5396;.8756,2.0929,1.6744;.1148,-.8643,1.5177;-.7888,-.714,1.2112;-2.1187,-.4924,-.4351;-3.0606,-.3906,-.5763;.3876,-.0151,1.9392;-1.8545,-1.3335,-.872;.8169,1.5345,2.4871;1.6842,1.5729,2.8913;-1.0074,-2.7208,-1.4782;-1.0591,-3.4425,-.8484;-.1006,-2.3654,-1.3805;1.2511,-1.365,-.7686;2.1662,-1.6375,-.6962;.9194,-1.1716,.1562;.9979,2.8658,.1931;.5043,3.6825,.1078;.6258,2.254,-.4891; 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 386.0076511500 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 3.111e-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 0.017 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:-.0216,1.1279,-1.5553;-.8505,.7487,-1.2204;.5883,.3764,-1.5396;.8756,2.0929,1.6744;.1148,-.8643,1.5177;-.7888,-.714,1.2112;-2.1187,-.4924,-.4351;-3.0606,-.3906,-.5763;.3876,-.0151,1.9392;-1.8545,-1.3335,-.872;.8169,1.5345,2.4871;1.6842,1.5729,2.8913;-1.0074,-2.7208,-1.4782;-1.0591,-3.4425,-.8484;-.1006,-2.3654,-1.3805;1.2511,-1.365,-.7686;2.1662,-1.6375,-.6962;.9194,-1.1716,.1562;.9979,2.8658,.1931;.5043,3.6825,.1078;.6258,2.254,-.4891; -533.96592258 386.00765115 -919.97357373 -1505.36462014 585.39104642 -1064.74659888 530.78067630 2.00600106 35.000024834643 35.000024834643 70.000049669287 -35.081378861096 -3.125347971569 -38.206726832666 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 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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 0.0000 -530.3282 -530.3148 -530.3102 -529.8147 -529.7701 -529.7650 -529.7211 -30.6382 -30.2776 -30.1712 -30.0073 -29.8634 -29.4850 -29.3591 -16.6517 -16.3133 -16.0625 -15.9322 -15.7381 -15.6003 -15.4875 -13.2974 -12.8594 -12.4799 -12.4035 -11.6529 -11.6115 -11.0124 -10.2443 -10.2175 -10.0330 -9.7349 -9.7194 -9.5616 -9.5087 2.6607 3.8103 3.9925 4.3787 4.6256 5.8892 6.1520 7.7338 7.8410 8.3804 8.9355 9.1664 9.9291 10.3674 22.0534 22.5521 23.2317 23.4404 23.6497 24.2347 24.8687 24.9726 25.3519 25.4187 26.0152 26.3068 26.7735 27.2506 27.5363 28.0869 28.4121 28.6889 29.0886 29.7495 30.0193 30.9556 31.3817 32.0862 32.4587 32.5538 33.0198 33.2557 33.6469 34.1101 34.9852 35.6770 36.9374 37.2736 38.4408 46.4934 47.2217 48.1727 48.4023 48.4791 48.4988 48.5807 48.6296 48.6962 48.7899 48.9161 48.9522 49.0122 49.1038 49.1934 49.3034 49.4039 49.5273 49.8559 50.5877 50.7417 52.5005 52.8559 53.6079 53.9707 54.2739 54.6856 54.8523 67.2797 67.5255 68.8804 69.4378 69.6046 69.8825 70.3294 73.1913 74.0114 74.5321 75.2255 76.0516 76.1615 76.9147 686.8026 688.6051 691.4996 693.0327 694.8353 695.6445 696.5798 -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 -0.885700 0.442033 0.442121 0.457626 -0.903673 0.436120 -0.880014 0.425815 0.459895 0.453096 -0.875641 0.415531 -0.857638 0.420011 0.456155 -0.891186 0.426570 0.461017 -0.880426 0.417731 0.460557 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 8.8857 0.5580 0.5579 0.5424 8.9037 0.5639 8.8800 0.5742 0.5401 0.5469 8.8756 0.5845 8.8576 0.5800 0.5438 8.8912 0.5734 0.5390 8.8804 0.5823 0.5394 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 -0.8857 0.4420 0.4421 0.4576 -0.9037 0.4361 -0.8800 0.4258 0.4599 0.4531 -0.8756 0.4155 -0.8576 0.4200 0.4562 -0.8912 0.4266 0.4610 -0.8804 0.4177 0.4606 1.6614 0.8223 0.8162 0.8164 1.6430 0.8161 1.6585 0.8009 0.8173 0.8178 1.6525 0.8071 1.6756 0.8040 0.8123 1.6605 0.8008 0.8137 1.6472 0.8058 0.8138 1.6614 0.8223 0.8162 0.8164 1.6430 0.8161 1.6585 0.8009 0.8173 0.8178 1.6525 0.8071 1.6756 0.8040 0.8123 1.6605 0.8008 0.8137 1.6472 0.8058 0.8138 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7165 0.7302 0.1712 0.1059 0.6467 0.1682 0.7466 0.6500 0.2010 0.7982 0.6556 0.1675 0.1607 0.8073 0.8041 0.6795 0.1331 0.7963 0.6061 0.8054 0.6422 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007195379 -533.915504988550 -0.02390 -0.03021 -0.05411 -0.42781 -0.01053 -0.43835 0.36295 -0.11711 0.24584 0.50548 1.28483 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:-.0232,1.1268,-1.551;-.8491,.7434,-1.2129;.5899,.378,-1.5387;.8745,2.0969,1.6735;.1192,-.8632,1.5197;-.785,-.7155,1.2141;-2.1166,-.4923,-.4321;-3.0575,-.3866,-.5778;.3907,-.0121,1.9382;-1.8525,-1.3315,-.8731;.8164,1.5386,2.4862;1.6838,1.578,2.8906;-1.0103,-2.7164,-1.4845;-1.065,-3.4418,-.8592;-.1028,-2.3641,-1.3823;1.2542,-1.3706,-.7656;2.1676,-1.6499,-.6954;.9219,-1.1829,.1601;.9937,2.8697,.1926;.4953,3.6833,.1057;.6254,2.2552,-.4896; 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 385.9586040430 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 3.109e-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:-.0232,1.1268,-1.551;-.8491,.7434,-1.2129;.5899,.378,-1.5387;.8745,2.0969,1.6735;.1192,-.8632,1.5197;-.785,-.7155,1.2141;-2.1166,-.4923,-.4321;-3.0575,-.3866,-.5778;.3907,-.0121,1.9382;-1.8525,-1.3315,-.8731;.8164,1.5386,2.4862;1.6838,1.578,2.8906;-1.0103,-2.7164,-1.4845;-1.065,-3.4418,-.8592;-.1028,-2.3641,-1.3823;1.2542,-1.3706,-.7656;2.1676,-1.6499,-.6954;.9219,-1.1829,.1601;.9937,2.8697,.1926;.4953,3.6833,.1057;.6254,2.2552,-.4896; -533.96590252 385.95860404 -919.92450656 -1505.26981978 585.34531322 -1064.74598125 530.78007873 2.00600215 35.000028293510 35.000028293510 70.000056587021 -35.081316138365 -3.125341661818 -38.206657800183 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 -530.3308 -530.3222 -530.3111 -529.8088 -529.7659 -529.7644 -529.7174 -30.6414 -30.2745 -30.1721 -30.0076 -29.8598 -29.4828 -29.3545 -16.6542 -16.3149 -16.0669 -15.9266 -15.7326 -15.5977 -15.4857 -13.2983 -12.8583 -12.4830 -12.4017 -11.6493 -11.6132 -11.0082 -10.2476 -10.2180 -10.0377 -9.7298 -9.7163 -9.5582 -9.5044 2.6589 3.8123 3.9916 4.3735 4.6286 5.8887 6.1498 7.7323 7.8433 8.3783 8.9439 9.1684 9.9364 10.3767 22.0689 22.5460 23.2336 23.4463 23.6474 24.2291 24.8661 24.9597 25.3522 25.4196 26.0219 26.2989 26.7691 27.2369 27.5400 28.0948 28.4120 28.6797 29.0954 29.7558 30.0072 30.9699 31.3745 32.0945 32.4677 32.5505 33.0211 33.2509 33.6530 34.1102 34.9942 35.6828 36.9179 37.2702 38.4556 46.4975 47.2204 48.1650 48.4114 48.4760 48.5023 48.5833 48.6288 48.6949 48.7887 48.9169 48.9575 49.0171 49.1032 49.1966 49.3020 49.3998 49.5313 49.8623 50.5825 50.7435 52.5024 52.8556 53.6146 53.9760 54.2614 54.6768 54.8627 67.2991 67.5264 68.8871 69.4450 69.6100 69.8799 70.3216 73.1931 74.0263 74.5454 75.2427 76.0461 76.1813 76.9316 686.8041 688.6021 691.5256 693.0337 694.8541 695.6451 696.5776 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 -0.885772 0.442210 0.441917 0.457711 -0.903825 0.436169 -0.880047 0.425916 0.459940 0.453191 -0.875664 0.415484 -0.857486 0.420089 0.455995 -0.891464 0.426461 0.461225 -0.880383 0.417656 0.460676 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 8.8858 0.5578 0.5581 0.5423 8.9038 0.5638 8.8800 0.5741 0.5401 0.5468 8.8757 0.5845 8.8575 0.5799 0.5440 8.8915 0.5735 0.5388 8.8804 0.5823 0.5393 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 -0.8858 0.4422 0.4419 0.4577 -0.9038 0.4362 -0.8800 0.4259 0.4599 0.4532 -0.8757 0.4155 -0.8575 0.4201 0.4560 -0.8915 0.4265 0.4612 -0.8804 0.4177 0.4607 1.6612 0.8224 0.8161 0.8163 1.6426 0.8159 1.6588 0.8008 0.8173 0.8177 1.6525 0.8071 1.6759 0.8040 0.8126 1.6598 0.8009 0.8134 1.6473 0.8058 0.8136 1.6612 0.8224 0.8161 0.8163 1.6426 0.8159 1.6588 0.8008 0.8173 0.8177 1.6525 0.8071 1.6759 0.8040 0.8126 1.6598 0.8009 0.8134 1.6473 0.8058 0.8136 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7154 0.7313 0.1711 0.1070 0.6465 0.1683 0.7468 0.6498 0.2006 0.7981 0.6551 0.1676 0.1611 0.8073 0.8041 0.6794 0.1334 0.7963 0.6064 0.8055 0.6421 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007192825 -533.915510445586 -0.02468 -0.03231 -0.05698 -0.44491 -0.00877 -0.45368 0.35152 -0.11627 0.23525 0.51421 1.30702 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:-.0233,1.1236,-1.5455;-.8472,.737,-1.2063;.593,.3774,-1.5365;.8726,2.1016,1.6727;.1243,-.8637,1.5224;-.781,-.719,1.2201;-2.1131,-.4901,-.4314;-3.0535,-.3805,-.5782;.3949,-.0102,1.9377;-1.8513,-1.3297,-.8734;.8163,1.5427,2.485;1.6838,1.5852,2.8899;-1.0135,-2.7112,-1.491;-1.0723,-3.4423,-.8726;-.1041,-2.3646,-1.3852;1.2553,-1.3812,-.7637;2.168,-1.6651,-.693;.9255,-1.1832,.1608;.9879,2.8743,.1922;.4851,3.685,.1042;.6232,2.2573,-.4895; 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 385.9223621622 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 3.113e-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:-.0233,1.1236,-1.5455;-.8472,.737,-1.2063;.593,.3774,-1.5365;.8726,2.1016,1.6727;.1243,-.8637,1.5224;-.781,-.719,1.2201;-2.1131,-.4901,-.4314;-3.0535,-.3805,-.5782;.3949,-.0102,1.9377;-1.8513,-1.3297,-.8734;.8163,1.5427,2.485;1.6838,1.5852,2.8899;-1.0135,-2.7112,-1.491;-1.0723,-3.4423,-.8726;-.1041,-2.3646,-1.3852;1.2553,-1.3812,-.7637;2.168,-1.6651,-.693;.9255,-1.1832,.1608;.9879,2.8743,.1922;.4851,3.685,.1042;.6232,2.2573,-.4895; -533.96590027 385.92236216 -919.88826243 -1505.20375014 585.31548771 -1064.74366522 530.77776495 2.00600654 35.000030681267 35.000030681267 70.000061362535 -35.081063484277 -3.125344240395 -38.206407724672 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 -530.3286 -530.3206 -530.3070 -529.8055 -529.7645 -529.7616 -529.7189 -30.6381 -30.2680 -30.1705 -30.0036 -29.8555 -29.4804 -29.3522 -16.6486 -16.3119 -16.0650 -15.9250 -15.7298 -15.5969 -15.4870 -13.2961 -12.8584 -12.4783 -12.4016 -11.6435 -11.6091 -11.0046 -10.2452 -10.2137 -10.0335 -9.7275 -9.7159 -9.5575 -9.5031 2.6608 3.8125 3.9910 4.3730 4.6278 5.8846 6.1414 7.7455 7.8511 8.3706 8.9631 9.1731 9.9383 10.3765 22.0718 22.5380 23.2421 23.4502 23.6465 24.2281 24.8626 24.9549 25.3487 25.4202 26.0295 26.2887 26.7612 27.2248 27.5350 28.0930 28.4175 28.6719 29.1041 29.7634 29.9889 30.9882 31.4038 32.0903 32.4710 32.5464 33.0152 33.2426 33.6476 34.1147 35.0092 35.6814 36.9320 37.2493 38.4579 46.5006 47.2187 48.1685 48.4190 48.4768 48.5092 48.5863 48.6323 48.6975 48.7931 48.9166 48.9603 49.0185 49.1042 49.2021 49.3043 49.4069 49.5329 49.8670 50.5796 50.7399 52.5006 52.8441 53.6182 53.9746 54.2494 54.6689 54.8739 67.3315 67.5489 68.8870 69.4447 69.6199 69.8799 70.2975 73.1800 74.0704 74.5761 75.2482 76.0444 76.1620 76.9402 686.8065 688.5943 691.5494 693.0417 694.8758 695.6467 696.5726 -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 -0.886124 0.442748 0.441454 0.457762 -0.903408 0.436067 -0.880116 0.425897 0.459816 0.453419 -0.875646 0.415398 -0.857660 0.420048 0.456226 -0.891505 0.426337 0.461237 -0.880415 0.417636 0.460829 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 8.8861 0.5573 0.5585 0.5422 8.9034 0.5639 8.8801 0.5741 0.5402 0.5466 8.8756 0.5846 8.8577 0.5800 0.5438 8.8915 0.5737 0.5388 8.8804 0.5824 0.5392 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 -0.8861 0.4427 0.4415 0.4578 -0.9034 0.4361 -0.8801 0.4259 0.4598 0.4534 -0.8756 0.4154 -0.8577 0.4200 0.4562 -0.8915 0.4263 0.4612 -0.8804 0.4176 0.4608 1.6607 0.8223 0.8163 0.8162 1.6431 0.8158 1.6590 0.8008 0.8174 0.8175 1.6525 0.8072 1.6758 0.8040 0.8124 1.6593 0.8010 0.8135 1.6473 0.8058 0.8135 1.6607 0.8223 0.8163 0.8162 1.6431 0.8158 1.6590 0.8008 0.8174 0.8175 1.6525 0.8072 1.6758 0.8040 0.8124 1.6593 0.8010 0.8135 1.6473 0.8058 0.8135 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7137 0.7324 0.1710 0.1085 0.6464 0.1683 0.7475 0.6499 0.2003 0.7981 0.6544 0.1676 0.1616 0.8074 0.8041 0.6789 0.1338 0.7964 0.6066 0.8055 0.6421 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007190284 -533.915519551024 -0.02581 -0.03440 -0.06021 -0.44920 -0.00918 -0.45838 0.34529 -0.11494 0.23035 0.51653 1.31291 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:-.0213,1.1174,-1.5388;-.8438,.7287,-1.1978;.5975,.3737,-1.5341;.8685,2.1083,1.6707;.1323,-.864,1.527;-.7745,-.7221,1.2284;-2.1079,-.4872,-.429;-3.0467,-.3695,-.5806;.4027,-.008,1.9379;-1.8498,-1.3263,-.8743;.8169,1.5478,2.4824;1.6843,1.5969,2.8871;-1.0165,-2.7036,-1.5002;-1.0823,-3.4438,-.8932;-.1047,-2.3642,-1.3869;1.256,-1.394,-.7616;2.166,-1.6865,-.6895;.929,-1.1912,.1628;.9804,2.8818,.19;.471,3.6886,.1047;.6134,2.2604,-.4863; 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 385.9106534223 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 3.116e-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:-.0213,1.1174,-1.5388;-.8438,.7287,-1.1978;.5975,.3737,-1.5341;.8685,2.1083,1.6707;.1323,-.864,1.527;-.7745,-.7221,1.2284;-2.1079,-.4872,-.429;-3.0467,-.3695,-.5806;.4027,-.008,1.9379;-1.8498,-1.3263,-.8743;.8169,1.5478,2.4824;1.6843,1.5969,2.8871;-1.0165,-2.7036,-1.5002;-1.0823,-3.4438,-.8932;-.1047,-2.3642,-1.3869;1.256,-1.394,-.7616;2.166,-1.6865,-.6895;.929,-1.1912,.1628;.9804,2.8818,.19;.471,3.6886,.1047;.6134,2.2604,-.4863; -533.96591933 385.91065342 -919.87657276 -1505.18823926 585.31166650 -1064.74309677 530.77717744 2.00600768 35.000034311651 35.000034311651 70.000068623302 -35.081021131325 -3.125388983082 -38.206410114406 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 -530.3287 -530.3178 -530.3077 -529.8026 -529.7622 -529.7514 -529.7171 -30.6363 -30.2663 -30.1678 -29.9995 -29.8482 -29.4758 -29.3491 -16.6466 -16.3091 -16.0629 -15.9226 -15.7224 -15.5946 -15.4894 -13.2978 -12.8539 -12.4763 -12.3991 -11.6398 -11.6027 -11.0008 -10.2424 -10.2130 -10.0299 -9.7237 -9.7097 -9.5559 -9.4998 2.6643 3.8131 3.9908 4.3723 4.6291 5.8832 6.1351 7.7636 7.8643 8.3666 8.9834 9.1748 9.9463 10.3768 22.0686 22.5375 23.2492 23.4514 23.6501 24.2275 24.8592 24.9574 25.3549 25.4234 26.0387 26.2791 26.7510 27.2101 27.5361 28.0943 28.4228 28.6660 29.1127 29.7703 29.9851 31.0052 31.4387 32.0904 32.4772 32.5434 33.0053 33.2423 33.6353 34.1152 35.0338 35.6760 36.9372 37.2391 38.4618 46.5085 47.2220 48.1769 48.4165 48.4802 48.5142 48.5868 48.6368 48.7037 48.8011 48.9181 48.9616 49.0205 49.1135 49.2023 49.3072 49.4120 49.5386 49.8696 50.5795 50.7372 52.4971 52.8226 53.6246 53.9810 54.2293 54.6552 54.8803 67.3801 67.6048 68.8837 69.4446 69.6275 69.8968 70.2864 73.1741 74.1264 74.6056 75.2539 76.0467 76.1510 76.9288 686.8130 688.5859 691.5915 693.0449 694.9089 695.6514 696.5695 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 -0.886598 0.443056 0.441305 0.457581 -0.903055 0.435951 -0.880108 0.425871 0.459808 0.453695 -0.875735 0.415454 -0.858113 0.419934 0.456420 -0.891313 0.426293 0.461357 -0.880135 0.417435 0.460896 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 8.8866 0.5569 0.5587 0.5424 8.9031 0.5640 8.8801 0.5741 0.5402 0.5463 8.8757 0.5845 8.8581 0.5801 0.5436 8.8913 0.5737 0.5386 8.8801 0.5826 0.5391 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 -0.8866 0.4431 0.4413 0.4576 -0.9031 0.4360 -0.8801 0.4259 0.4598 0.4537 -0.8757 0.4155 -0.8581 0.4199 0.4564 -0.8913 0.4263 0.4614 -0.8801 0.4174 0.4609 1.6600 0.8225 0.8161 0.8164 1.6434 0.8156 1.6593 0.8008 0.8173 0.8173 1.6523 0.8072 1.6752 0.8041 0.8123 1.6594 0.8010 0.8134 1.6477 0.8060 0.8133 1.6600 0.8225 0.8161 0.8164 1.6434 0.8156 1.6593 0.8008 0.8173 0.8173 1.6523 0.8072 1.6752 0.8041 0.8123 1.6594 0.8010 0.8134 1.6477 0.8060 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7118 0.7335 0.1710 0.1105 0.6463 0.1687 0.7483 0.6500 0.1998 0.7981 0.6537 0.1675 0.1620 0.8074 0.8042 0.6777 0.1348 0.7965 0.6071 0.8057 0.6420 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007187926 -533.915525680820 -0.04083 -0.03172 -0.07254 -0.45906 -0.00914 -0.46820 0.34092 -0.11394 0.22698 0.52535 1.33534 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:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8645,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6047,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; 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 385.8595396328 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 3.113e-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:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8645,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6047,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; -533.96590973 385.85953963 -919.82544936 -1505.08347070 585.25802134 -1064.74428111 530.77837138 2.00600540 35.000036225031 35.000036225031 70.000072450062 -35.081254500285 -3.125418927011 -38.206673427295 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 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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 -530.3308 -530.3173 -530.3065 -529.8025 -529.7621 -529.7533 -529.7178 -30.6377 -30.2728 -30.1668 -29.9975 -29.8490 -29.4774 -29.3496 -16.6528 -16.3120 -16.0641 -15.9252 -15.7215 -15.5960 -15.4926 -13.3029 -12.8545 -12.4774 -12.3993 -11.6384 -11.6034 -10.9998 -10.2405 -10.2166 -10.0294 -9.7252 -9.7120 -9.5559 -9.4990 2.6639 3.8141 3.9903 4.3752 4.6297 5.8785 6.1264 7.7814 7.8703 8.3631 8.9913 9.1745 9.9440 10.3790 22.0700 22.5331 23.2520 23.4583 23.6481 24.2262 24.8596 24.9618 25.3493 25.4294 26.0466 26.2765 26.7473 27.1973 27.5296 28.0922 28.4139 28.6544 29.1155 29.7708 29.9789 31.0195 31.4621 32.1005 32.4648 32.5483 32.9951 33.2427 33.6348 34.1129 35.0465 35.6853 36.9404 37.2282 38.4788 46.5126 47.2185 48.1844 48.4029 48.4814 48.5120 48.5864 48.6382 48.7036 48.7983 48.9173 48.9619 49.0202 49.1092 49.2068 49.3081 49.4139 49.5376 49.8729 50.5827 50.7317 52.4959 52.8007 53.6194 53.9796 54.2121 54.6462 54.8919 67.4081 67.6768 68.8717 69.4460 69.6220 69.8760 70.2937 73.2089 74.1464 74.6260 75.2621 76.0499 76.1566 76.9292 686.8200 688.5772 691.6243 693.0496 694.9328 695.6402 696.5674 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 -0.886866 0.443197 0.441066 0.457619 -0.902699 0.435860 -0.880112 0.425997 0.459870 0.453688 -0.875883 0.415508 -0.858500 0.419821 0.456574 -0.891333 0.426476 0.461351 -0.880225 0.417559 0.461031 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 8.8869 0.5568 0.5589 0.5424 8.9027 0.5641 8.8801 0.5740 0.5401 0.5463 8.8759 0.5845 8.8585 0.5802 0.5434 8.8913 0.5735 0.5386 8.8802 0.5824 0.5390 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 -0.8869 0.4432 0.4411 0.4576 -0.9027 0.4359 -0.8801 0.4260 0.4599 0.4537 -0.8759 0.4155 -0.8585 0.4198 0.4566 -0.8913 0.4265 0.4614 -0.8802 0.4176 0.4610 1.6596 0.8227 0.8161 0.8164 1.6438 0.8154 1.6595 0.8007 0.8173 0.8173 1.6521 0.8071 1.6746 0.8042 0.8122 1.6594 0.8009 0.8134 1.6477 0.8059 0.8132 1.6596 0.8227 0.8161 0.8164 1.6438 0.8154 1.6595 0.8007 0.8173 0.8173 1.6521 0.8071 1.6746 0.8042 0.8122 1.6594 0.8009 0.8134 1.6477 0.8059 0.8132 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7106 0.7344 0.1708 0.1118 0.6463 0.1687 0.7490 0.6500 0.1997 0.7980 0.6534 0.1675 0.1623 0.8074 0.8042 0.6768 0.1356 0.7965 0.6073 0.8055 0.6420 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007185788 -533.915530533090 -0.04408 -0.03073 -0.07480 -0.46665 -0.00757 -0.47422 0.33108 -0.11128 0.21981 0.52801 1.34209 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:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8645,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6047,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; 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 385.8595396328 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 3.113e-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:-.02,1.1139,-1.5345;-.8413,.7238,-1.191;.6007,.3721,-1.5307;.866,2.112,1.6694;.1395,-.8645,1.531;-.7681,-.724,1.234;-2.1056,-.4849,-.4264;-3.0425,-.3613,-.5843;.4094,-.0075,1.9394;-1.8485,-1.3231,-.8743;.8176,1.5507,2.4808;1.6846,1.6047,2.885;-1.0185,-2.6989,-1.507;-1.0888,-3.4455,-.9087;-.1065,-2.3616,-1.387;1.2559,-1.4035,-.7603;2.1632,-1.7023,-.686;.9311,-1.1967,.1637;.9723,2.8884,.19;.4546,3.6899,.1024;.6156,2.2614,-.4869; -533.96590251 385.85953963 -919.82544215 -1505.08295420 585.25751205 -1064.74381513 530.77791261 2.00600626 35.000036225212 35.000036225212 70.000072450425 -35.081241251236 -3.125418471862 -38.206659723098 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 -530.3309 -530.3133 -530.3090 -529.8008 -529.7593 -529.7521 -529.7203 -30.6380 -30.2716 -30.1670 -29.9976 -29.8485 -29.4770 -29.3493 -16.6525 -16.3111 -16.0649 -15.9247 -15.7208 -15.5963 -15.4922 -13.3026 -12.8539 -12.4772 -12.3997 -11.6379 -11.6031 -10.9994 -10.2408 -10.2156 -10.0298 -9.7249 -9.7114 -9.5554 -9.4988 2.6640 3.8142 3.9907 4.3751 4.6298 5.8788 6.1265 7.7815 7.8702 8.3634 8.9911 9.1748 9.9445 10.3793 22.0702 22.5332 23.2519 23.4585 23.6482 24.2264 24.8592 24.9619 25.3496 25.4293 26.0469 26.2769 26.7472 27.1975 27.5299 28.0925 28.4140 28.6541 29.1158 29.7712 29.9799 31.0193 31.4621 32.1004 32.4653 32.5489 32.9950 33.2432 33.6351 34.1135 35.0468 35.6855 36.9406 37.2286 38.4787 46.5127 47.2190 48.1833 48.4043 48.4810 48.5128 48.5865 48.6382 48.7035 48.7990 48.9171 48.9625 49.0203 49.1097 49.2072 49.3080 49.4134 49.5381 49.8734 50.5826 50.7318 52.4966 52.8008 53.6201 53.9796 54.2124 54.6471 54.8921 67.4085 67.6757 68.8713 69.4465 69.6219 69.8765 70.2955 73.2079 74.1467 74.6257 75.2626 76.0502 76.1577 76.9297 686.8195 688.5786 691.6256 693.0487 694.9330 695.6417 696.5683 -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 -0.886858 0.443192 0.441055 0.457607 -0.902742 0.435873 -0.880106 0.425998 0.459877 0.453695 -0.875847 0.415491 -0.858597 0.419863 0.456597 -0.891216 0.426429 0.461323 -0.880206 0.417545 0.461027 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 8.8869 0.5568 0.5589 0.5424 8.9027 0.5641 8.8801 0.5740 0.5401 0.5463 8.8758 0.5845 8.8586 0.5801 0.5434 8.8912 0.5736 0.5387 8.8802 0.5825 0.5390 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 -0.8869 0.4432 0.4411 0.4576 -0.9027 0.4359 -0.8801 0.4260 0.4599 0.4537 -0.8758 0.4155 -0.8586 0.4199 0.4566 -0.8912 0.4264 0.4613 -0.8802 0.4175 0.4610 1.6596 0.8227 0.8161 0.8164 1.6437 0.8154 1.6595 0.8007 0.8173 0.8173 1.6522 0.8071 1.6745 0.8041 0.8122 1.6596 0.8009 0.8135 1.6477 0.8059 0.8132 1.6596 0.8227 0.8161 0.8164 1.6437 0.8154 1.6595 0.8007 0.8173 0.8173 1.6522 0.8071 1.6745 0.8041 0.8122 1.6596 0.8009 0.8135 1.6477 0.8059 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7106 0.7344 0.1708 0.1118 0.6463 0.1687 0.7490 0.6500 0.1997 0.7980 0.6534 0.1675 0.1623 0.8074 0.8042 0.6767 0.1356 0.7965 0.6074 0.8055 0.6420 0 1 0 2 0 20 1 6 3 10 3 18 4 5 4 8 4 17 6 7 6 9 8 10 9 12 10 11 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007185788 -533.915523318121 -0.04408 -0.03067 -0.07475 -0.46665 -0.00757 -0.47422 0.33108 -0.11128 0.21981 0.52800 1.34208