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:-1.6457,1.2232,.6438;-.8407,1.1254,1.1715;-1.8342,.3234,.3445;1.1558,-.1273,-1.4944;-.8423,2.1893,-1.8005;-.1877,2.8757,-1.6609;-1.2694,-1.5193,-.4247;-.6265,-1.0763,-1.0756;-1.204,1.9843,-.9133;-1.8202,-2.107,-.9442;.3303,-.292,-1.9931;-.0656,.5967,-2.1092;2.4428,.2246,-.2873;2.9541,-.571,-.1429;1.9501,.3684,.5426;-.0243,-2.1329,1.8329;-.4896,-2.0497,.9636;-.6942,-2.4054,2.46;.8403,.3503,1.9632;1.1706,.6039,2.8263;.5489,-.5975,2.0268; 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 392.7756860181 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 2.850e-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:-1.6457,1.2232,.6438;-.8407,1.1254,1.1715;-1.8342,.3234,.3445;1.1558,-.1273,-1.4944;-.8423,2.1893,-1.8005;-.1877,2.8757,-1.6609;-1.2694,-1.5193,-.4247;-.6265,-1.0763,-1.0756;-1.204,1.9843,-.9133;-1.8202,-2.107,-.9442;.3303,-.292,-1.9931;-.0656,.5967,-2.1092;2.4428,.2246,-.2873;2.9541,-.571,-.1429;1.9501,.3684,.5426;-.0243,-2.1329,1.8329;-.4896,-2.0497,.9636;-.6942,-2.4054,2.46;.8403,.3503,1.9632;1.1706,.6039,2.8263;.5489,-.5975,2.0268; -533.96672790 392.77568602 -926.74241392 -1518.72156806 591.97915414 -1064.74879516 530.78206726 2.00599994 35.000031686625 35.000031686625 70.000063373250 -35.080558360881 -3.126021854495 -38.206580215376 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7084 -530.4564 -530.2618 -530.0850 -529.8266 -529.6859 -529.5034 -30.8804 -30.4270 -30.2386 -30.0477 -29.8746 -29.6190 -29.2154 -16.8895 -16.4246 -16.1674 -16.0757 -15.7733 -15.5410 -15.3556 -13.5451 -13.0827 -12.4346 -12.1254 -11.9222 -11.7302 -11.1498 -10.4925 -10.2863 -10.1648 -9.8963 -9.7260 -9.4734 -9.3242 2.4918 3.7504 3.9243 4.3019 4.4488 5.7630 6.7653 7.4503 7.9052 8.4300 8.8977 9.1472 9.8045 10.3963 21.7120 22.5941 23.1066 23.4832 23.8680 24.3755 24.4155 24.8591 25.5436 25.6789 25.7385 26.2131 26.5630 27.0495 27.6195 27.8608 28.1036 28.9136 29.5330 29.7115 30.1368 30.8461 31.3483 31.4378 32.0418 32.1718 32.9401 33.4022 33.9781 34.2410 34.7444 35.5120 36.8242 37.9173 39.4966 46.3520 47.4536 47.9222 48.1051 48.1958 48.2544 48.4825 48.5326 48.6130 48.7320 48.8480 48.8963 49.0189 49.1082 49.1577 49.2353 49.3705 49.6292 49.8633 50.5482 50.9138 52.5582 52.8039 53.2244 54.0788 54.2952 54.3483 55.4593 66.6945 68.0478 68.7704 68.9120 69.6849 70.2880 70.7747 73.5979 73.7696 74.3365 74.5403 75.3744 75.7759 77.9587 686.9841 688.7192 691.2970 693.8030 694.1038 695.0775 697.1411 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 -0.875293 0.435102 0.433374 0.446873 -0.863389 0.413867 -0.901676 0.469153 0.448033 0.427295 -0.912386 0.450908 -0.860817 0.417618 0.450202 -0.872694 0.464346 0.421360 -0.881260 0.428632 0.460751 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 8.8753 0.5649 0.5666 0.5531 8.8634 0.5861 8.9017 0.5308 0.5520 0.5727 8.9124 0.5491 8.8608 0.5824 0.5498 8.8727 0.5357 0.5786 8.8813 0.5714 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 -0.8753 0.4351 0.4334 0.4469 -0.8634 0.4139 -0.9017 0.4692 0.4480 0.4273 -0.9124 0.4509 -0.8608 0.4176 0.4502 -0.8727 0.4643 0.4214 -0.8813 0.4286 0.4608 1.6599 0.8238 0.8231 0.8240 1.6598 0.8090 1.6518 0.8067 0.8224 0.7996 1.6460 0.8216 1.6640 0.8055 0.8176 1.6617 0.8076 0.8031 1.6718 0.7983 0.8122 1.6599 0.8238 0.8231 0.8240 1.6598 0.8090 1.6518 0.8067 0.8224 0.7996 1.6460 0.8216 1.6640 0.8055 0.8176 1.6617 0.8076 0.8031 1.6718 0.7983 0.8122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7351 0.7405 0.1444 0.6841 0.1394 0.8088 0.6770 0.1444 0.5712 0.7958 0.1619 0.2311 0.6774 0.8060 0.6898 0.1260 0.6448 0.8028 0.1825 0.7951 0.6250 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007408520 -533.916139149818 0.29416 0.01332 0.30748 -0.95120 0.08189 -0.86931 1.76984 -0.12985 1.64000 1.88145 4.78226 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:-1.645,1.2225,.6458;-.8378,1.1251,1.1704;-1.8309,.3237,.3419;1.1541,-.1278,-1.4945;-.8421,2.1889,-1.8011;-.1888,2.8756,-1.6595;-1.2699,-1.5197,-.4261;-.6301,-1.0752,-1.0781;-1.2024,1.9797,-.914;-1.823,-2.106,-.9451;.3306,-.2921,-1.9962;-.069,.5958,-2.1083;2.4416,.2253,-.2872;2.9653,-.5651,-.1468;1.9474,.3572,.5434;-.0214,-2.1352,1.8311;-.4878,-2.0453,.9638;-.6938,-2.4004,2.4608;.8395,.3509,1.9674;1.1683,.6037,2.8314;.5437,-.5948,2.0298; 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 392.6667628414 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 2.847e-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 0.009 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:-1.645,1.2225,.6458;-.8378,1.1251,1.1704;-1.8309,.3237,.3419;1.1541,-.1278,-1.4945;-.8421,2.1889,-1.8011;-.1888,2.8756,-1.6595;-1.2699,-1.5197,-.4261;-.6301,-1.0752,-1.0781;-1.2024,1.9797,-.914;-1.823,-2.106,-.9451;.3306,-.2921,-1.9962;-.069,.5958,-2.1083;2.4416,.2253,-.2872;2.9653,-.5651,-.1468;1.9474,.3572,.5434;-.0214,-2.1352,1.8311;-.4878,-2.0453,.9638;-.6938,-2.4004,2.4608;.8395,.3509,1.9674;1.1683,.6037,2.8314;.5437,-.5948,2.0298; -533.96675235 392.66676284 -926.63351519 -1518.49018396 591.85666877 -1064.74353694 530.77678460 2.00601000 35.000032234234 35.000032234234 70.000064468469 -35.079781984001 -3.125894598871 -38.205676582872 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 -530.7170 -530.4596 -530.2742 -530.0881 -529.8361 -529.6948 -529.5020 -30.8852 -30.4320 -30.2386 -30.0485 -29.8830 -29.6277 -29.2180 -16.8938 -16.4324 -16.1741 -16.0669 -15.7844 -15.5502 -15.3560 -13.5428 -13.0820 -12.4421 -12.1254 -11.9252 -11.7379 -11.1601 -10.4964 -10.2953 -10.1725 -9.8972 -9.7297 -9.4798 -9.3326 2.4815 3.7412 3.9135 4.2883 4.4410 5.7574 6.7607 7.4429 7.9003 8.4400 8.8914 9.1436 9.8081 10.3889 21.7360 22.5893 23.1179 23.4898 23.8624 24.3762 24.4106 24.8632 25.5468 25.6867 25.7290 26.2222 26.5596 27.0579 27.5993 27.8600 28.1009 28.9048 29.5102 29.6991 30.1199 30.8324 31.3583 31.4434 32.0470 32.1745 32.9305 33.3931 33.9624 34.2482 34.7145 35.5187 36.8388 37.9249 39.5309 46.3447 47.4581 47.9176 48.0945 48.1865 48.2576 48.4848 48.5265 48.6105 48.7236 48.8467 48.8869 49.0143 49.1011 49.1523 49.2259 49.3690 49.6231 49.8580 50.5544 50.9048 52.5563 52.8221 53.2278 54.0793 54.2964 54.3553 55.4651 66.7067 68.0640 68.7486 68.9066 69.6762 70.2737 70.7840 73.6257 73.7802 74.3288 74.5286 75.3802 75.7596 77.9311 686.9765 688.7214 691.3152 693.8214 694.1231 695.0949 697.1430 -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 -0.875061 0.435041 0.433069 0.446778 -0.863368 0.414222 -0.901818 0.468867 0.447643 0.427627 -0.912182 0.450701 -0.860517 0.417485 0.449973 -0.871867 0.464368 0.420991 -0.881162 0.428964 0.460245 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 8.8751 0.5650 0.5669 0.5532 8.8634 0.5858 8.9018 0.5311 0.5524 0.5724 8.9122 0.5493 8.8605 0.5825 0.5500 8.8719 0.5356 0.5790 8.8812 0.5710 0.5398 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 -0.8751 0.4350 0.4331 0.4468 -0.8634 0.4142 -0.9018 0.4689 0.4476 0.4276 -0.9122 0.4507 -0.8605 0.4175 0.4500 -0.8719 0.4644 0.4210 -0.8812 0.4290 0.4602 1.6602 0.8239 0.8235 0.8241 1.6599 0.8088 1.6516 0.8072 0.8228 0.7994 1.6463 0.8218 1.6640 0.8056 0.8177 1.6629 0.8076 0.8034 1.6717 0.7981 0.8128 1.6602 0.8239 0.8235 0.8241 1.6599 0.8088 1.6516 0.8072 0.8228 0.7994 1.6463 0.8218 1.6640 0.8056 0.8177 1.6629 0.8076 0.8034 1.6717 0.7981 0.8128 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7349 0.7405 0.1448 0.6844 0.1393 0.8085 0.6770 0.1447 0.5716 0.7955 0.1614 0.2312 0.6773 0.8062 0.6900 0.1259 0.6453 0.8031 0.1830 0.7949 0.6251 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007408297 -533.916169824754 0.28992 0.01617 0.30609 -0.94465 0.08127 -0.86338 1.77103 -0.12945 1.64158 1.87987 4.77824 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:-1.6415,1.2203,.6455;-.8355,1.1241,1.1725;-1.8284,.3207,.3445;1.1534,-.1313,-1.5;-.8433,2.1859,-1.8009;-.1908,2.8733,-1.6611;-1.2736,-1.5163,-.4273;-.6296,-1.0775,-1.0773;-1.2026,1.9789,-.9129;-1.8271,-2.1022,-.9465;.3291,-.2915,-2.0011;-.0683,.5978,-2.1118;2.4369,.2256,-.2874;2.9816,-.5534,-.1507;1.9466,.3467,.5469;-.0226,-2.1372,1.8302;-.487,-2.0449,.9628;-.6998,-2.3909,2.4613;.8344,.3514,1.9734;1.164,.605,2.837;.5524,-.5976,2.0318; 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 392.6526726209 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 2.862e-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:-1.6415,1.2203,.6455;-.8355,1.1241,1.1725;-1.8284,.3207,.3445;1.1534,-.1313,-1.5;-.8433,2.1859,-1.8009;-.1908,2.8733,-1.6611;-1.2736,-1.5163,-.4273;-.6296,-1.0775,-1.0773;-1.2026,1.9789,-.9129;-1.8271,-2.1022,-.9465;.3291,-.2915,-2.0011;-.0683,.5978,-2.1118;2.4369,.2256,-.2874;2.9816,-.5534,-.1507;1.9466,.3467,.5469;-.0226,-2.1372,1.8302;-.487,-2.0449,.9628;-.6998,-2.3909,2.4613;.8344,.3514,1.9734;1.164,.605,2.837;.5524,-.5976,2.0318; -533.96681241 392.65267262 -926.61948503 -1518.47936809 591.85988306 -1064.74194404 530.77513164 2.00601324 35.000029793339 35.000029793339 70.000059586678 -35.079515148575 -3.125823996085 -38.205339144660 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7189 -530.4653 -530.2733 -530.0989 -529.8192 -529.6829 -529.4816 -30.8862 -30.4314 -30.2307 -30.0426 -29.8754 -29.6146 -29.2022 -16.8942 -16.4356 -16.1684 -16.0596 -15.7731 -15.5386 -15.3456 -13.5365 -13.0702 -12.4448 -12.1254 -11.9131 -11.7307 -11.1468 -10.5034 -10.2909 -10.1716 -9.9009 -9.7167 -9.4652 -9.3151 2.4823 3.7375 3.9123 4.2752 4.4427 5.7797 6.7624 7.4507 7.9004 8.4406 8.9048 9.1442 9.8188 10.3825 21.7604 22.5957 23.1237 23.4964 23.8643 24.3765 24.4209 24.8810 25.5649 25.6847 25.7236 26.2126 26.5701 27.0773 27.5855 27.8558 28.1204 28.9129 29.5252 29.7093 30.1297 30.8278 31.3663 31.4426 32.0537 32.1567 32.9214 33.4110 33.9832 34.2424 34.6930 35.4919 36.8356 37.9283 39.5434 46.3424 47.4438 47.9188 48.0899 48.1947 48.2609 48.4949 48.5288 48.6116 48.7260 48.8472 48.8928 49.0233 49.1121 49.1462 49.2391 49.3768 49.6315 49.8658 50.5738 50.9167 52.5679 52.8601 53.2451 54.0983 54.3026 54.3789 55.4569 66.7432 68.0579 68.6852 68.9179 69.6683 70.2535 70.7909 73.6191 73.8176 74.2445 74.5399 75.4063 75.7344 77.8633 686.9766 688.7142 691.3337 693.8185 694.1257 695.0653 697.1303 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 -0.875999 0.435399 0.433372 0.446792 -0.863455 0.414084 -0.901405 0.468757 0.447976 0.427733 -0.912370 0.450830 -0.860343 0.417225 0.449501 -0.871676 0.464206 0.420896 -0.880642 0.428942 0.460175 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 8.8760 0.5646 0.5666 0.5532 8.8635 0.5859 8.9014 0.5312 0.5520 0.5723 8.9124 0.5492 8.8603 0.5828 0.5505 8.8717 0.5358 0.5791 8.8806 0.5711 0.5398 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 -0.8760 0.4354 0.4334 0.4468 -0.8635 0.4141 -0.9014 0.4688 0.4480 0.4277 -0.9124 0.4508 -0.8603 0.4172 0.4495 -0.8717 0.4642 0.4209 -0.8806 0.4289 0.4602 1.6594 0.8237 0.8233 0.8238 1.6600 0.8088 1.6524 0.8075 0.8225 0.7993 1.6461 0.8217 1.6633 0.8059 0.8181 1.6630 0.8079 0.8035 1.6723 0.7981 0.8128 1.6594 0.8237 0.8233 0.8238 1.6600 0.8088 1.6524 0.8075 0.8225 0.7993 1.6461 0.8217 1.6633 0.8059 0.8181 1.6630 0.8079 0.8035 1.6723 0.7981 0.8128 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7344 0.7399 0.1449 0.6854 0.1379 0.8086 0.6767 0.1450 0.5726 0.7955 0.1608 0.2306 0.6769 0.8064 0.6905 0.1257 0.6460 0.8033 0.1823 0.7950 0.6260 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007405364 -533.916174223221 0.32457 0.01023 0.33480 -0.93840 0.08038 -0.85802 1.77443 -0.12857 1.64586 1.88604 4.79393 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:-1.6397,1.2196,.6459;-.8343,1.1228,1.1736;-1.8273,.3202,.3448;1.1536,-.1317,-1.5015;-.8441,2.1848,-1.8008;-.1913,2.8724,-1.6617;-1.2733,-1.5163,-.4277;-.6325,-1.0767,-1.0799;-1.2025,1.978,-.9124;-1.8294,-2.1009,-.9454;.3293,-.2915,-2.0027;-.0677,.5981,-2.1132;2.4376,.2254,-.2882;2.9842,-.5508,-.1489;1.9477,.3495,.5457;-.0233,-2.1377,1.8309;-.4862,-2.0472,.9625;-.7015,-2.3901,2.4606;.8371,.3503,1.9741;1.1641,.6052,2.8383;.548,-.5964,2.0349; 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 392.6091179801 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 2.864e-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:-1.6397,1.2196,.6459;-.8343,1.1228,1.1736;-1.8273,.3202,.3448;1.1536,-.1317,-1.5015;-.8441,2.1848,-1.8008;-.1913,2.8724,-1.6617;-1.2733,-1.5163,-.4277;-.6325,-1.0767,-1.0799;-1.2025,1.978,-.9124;-1.8294,-2.1009,-.9454;.3293,-.2915,-2.0027;-.0677,.5981,-2.1132;2.4376,.2254,-.2882;2.9842,-.5508,-.1489;1.9477,.3495,.5457;-.0233,-2.1377,1.8309;-.4862,-2.0472,.9625;-.7015,-2.3901,2.4606;.8371,.3503,1.9741;1.1641,.6052,2.8383;.548,-.5964,2.0349; -533.96680644 392.60911798 -926.57592442 -1518.39358502 591.81766060 -1064.74358004 530.77677360 2.00601012 35.000031936795 35.000031936795 70.000063873589 -35.079784917719 -3.125812825188 -38.205597742907 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 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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 -530.7152 -530.4640 -530.2723 -530.0913 -529.8211 -529.6832 -529.4795 -30.8850 -30.4316 -30.2305 -30.0430 -29.8769 -29.6152 -29.2007 -16.8905 -16.4347 -16.1702 -16.0635 -15.7732 -15.5393 -15.3439 -13.5333 -13.0708 -12.4432 -12.1212 -11.9151 -11.7287 -11.1449 -10.4987 -10.2928 -10.1729 -9.8978 -9.7187 -9.4651 -9.3133 2.4847 3.7382 3.9147 4.2833 4.4436 5.7762 6.7638 7.4509 7.8979 8.4394 8.9057 9.1404 9.8202 10.3809 21.7584 22.5970 23.1346 23.5002 23.8651 24.3765 24.4237 24.8820 25.5615 25.6870 25.7259 26.2183 26.5720 27.0748 27.5901 27.8572 28.1125 28.9184 29.5225 29.7082 30.1280 30.8207 31.3675 31.4464 32.0515 32.1628 32.9192 33.4091 33.9865 34.2447 34.6878 35.5002 36.8387 37.9228 39.5365 46.3427 47.4476 47.9193 48.0920 48.1925 48.2613 48.4998 48.5283 48.6135 48.7240 48.8491 48.8926 49.0241 49.1119 49.1504 49.2375 49.3739 49.6338 49.8647 50.5742 50.9127 52.5622 52.8689 53.2535 54.0916 54.3031 54.3827 55.4592 66.7401 68.0592 68.6876 68.9181 69.6712 70.2612 70.7928 73.6123 73.7864 74.2616 74.5413 75.4019 75.7417 77.8527 686.9735 688.7141 691.3322 693.8110 694.1170 695.0579 697.1234 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 -0.875952 0.435233 0.433335 0.446869 -0.863451 0.414058 -0.901329 0.468811 0.448009 0.427640 -0.912385 0.450758 -0.860664 0.417391 0.449706 -0.871329 0.464178 0.420777 -0.880645 0.428887 0.460102 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 8.8760 0.5648 0.5667 0.5531 8.8635 0.5859 8.9013 0.5312 0.5520 0.5724 8.9124 0.5492 8.8607 0.5826 0.5503 8.8713 0.5358 0.5792 8.8806 0.5711 0.5399 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 -0.8760 0.4352 0.4333 0.4469 -0.8635 0.4141 -0.9013 0.4688 0.4480 0.4276 -0.9124 0.4508 -0.8607 0.4174 0.4497 -0.8713 0.4642 0.4208 -0.8806 0.4289 0.4601 1.6593 0.8239 0.8234 0.8237 1.6600 0.8089 1.6525 0.8076 0.8224 0.7994 1.6460 0.8218 1.6629 0.8058 0.8178 1.6634 0.8079 0.8035 1.6721 0.7982 0.8129 1.6593 0.8239 0.8234 0.8237 1.6600 0.8089 1.6525 0.8076 0.8224 0.7994 1.6460 0.8218 1.6629 0.8058 0.8178 1.6634 0.8079 0.8035 1.6721 0.7982 0.8129 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7345 0.7398 0.1448 0.6856 0.1376 0.8086 0.6766 0.1450 0.5729 0.7956 0.1604 0.2303 0.6769 0.8063 0.6907 0.1252 0.6465 0.8033 0.1823 0.7950 0.6261 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007402589 -533.916187827627 0.31425 0.01221 0.32645 -0.92962 0.07763 -0.85199 1.77647 -0.12824 1.64823 1.88391 4.78851 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:-1.6385,1.2186,.648;-.8313,1.1218,1.173;-1.8241,.3199,.3432;1.1532,-.1316,-1.5034;-.8453,2.1842,-1.8008;-.1921,2.8715,-1.6618;-1.2735,-1.5162,-.4285;-.6338,-1.0766,-1.0815;-1.2011,1.9748,-.9118;-1.8319,-2.0989,-.9458;.3297,-.2922,-2.0053;-.0694,.5966,-2.1136;2.4394,.2275,-.2888;2.9862,-.5463,-.1468;1.9481,.3548,.5437;-.0265,-2.1384,1.8332;-.4872,-2.049,.9636;-.7065,-2.3892,2.4605;.8394,.3492,1.9757;1.1647,.6039,2.8405;.5491,-.5973,2.0357; 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 392.4869085714 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 2.869e-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:-1.6385,1.2186,.648;-.8313,1.1218,1.173;-1.8241,.3199,.3432;1.1532,-.1316,-1.5034;-.8453,2.1842,-1.8008;-.1921,2.8715,-1.6618;-1.2735,-1.5162,-.4285;-.6338,-1.0766,-1.0815;-1.2011,1.9748,-.9118;-1.8319,-2.0989,-.9458;.3297,-.2922,-2.0053;-.0694,.5966,-2.1136;2.4394,.2275,-.2888;2.9862,-.5463,-.1468;1.9481,.3548,.5437;-.0265,-2.1384,1.8332;-.4872,-2.049,.9636;-.7065,-2.3892,2.4605;.8394,.3492,1.9757;1.1647,.6039,2.8405;.5491,-.5973,2.0357; -533.96677355 392.48690857 -926.45368212 -1518.13940170 591.68571957 -1064.74664938 530.77987583 2.00600418 35.000032528773 35.000032528773 70.000065057546 -35.080123016993 -3.125760002411 -38.205883019404 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 -530.7158 -530.4667 -530.2783 -530.0952 -529.8246 -529.6879 -529.4878 -30.8857 -30.4359 -30.2382 -30.0512 -29.8819 -29.6197 -29.2083 -16.8914 -16.4365 -16.1758 -16.0783 -15.7777 -15.5420 -15.3466 -13.5371 -13.0734 -12.4441 -12.1234 -11.9169 -11.7336 -11.1530 -10.5006 -10.2950 -10.1779 -9.9040 -9.7202 -9.4715 -9.3211 2.4829 3.7361 3.9136 4.2916 4.4422 5.7750 6.7573 7.4468 7.8912 8.4349 8.8988 9.1292 9.8077 10.3666 21.7631 22.5942 23.1457 23.5023 23.8652 24.3750 24.4210 24.8809 25.5631 25.6890 25.7319 26.2171 26.5765 27.0745 27.5961 27.8580 28.0991 28.9170 29.5198 29.7000 30.1163 30.8181 31.3656 31.4344 32.0476 32.1601 32.9143 33.4015 33.9837 34.2424 34.6830 35.4935 36.8389 37.9307 39.5402 46.3342 47.4404 47.9160 48.0882 48.1912 48.2571 48.4946 48.5261 48.6094 48.7164 48.8420 48.8885 49.0184 49.1083 49.1444 49.2288 49.3747 49.6286 49.8594 50.5695 50.9067 52.5595 52.8770 53.2532 54.0919 54.2981 54.3832 55.4685 66.7482 68.0551 68.6873 68.9119 69.6717 70.2545 70.7758 73.6160 73.7784 74.2730 74.5319 75.3735 75.7123 77.8177 686.9642 688.7056 691.3292 693.7981 694.1091 695.0369 697.1069 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 -0.875794 0.435106 0.433246 0.446770 -0.863358 0.414112 -0.901243 0.468633 0.447704 0.427720 -0.911997 0.450554 -0.861077 0.417726 0.449761 -0.871284 0.464136 0.420930 -0.880809 0.428973 0.460189 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 8.8758 0.5649 0.5668 0.5532 8.8634 0.5859 8.9012 0.5314 0.5523 0.5723 8.9120 0.5494 8.8611 0.5823 0.5502 8.8713 0.5359 0.5791 8.8808 0.5710 0.5398 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 -0.8758 0.4351 0.4332 0.4468 -0.8634 0.4141 -0.9012 0.4686 0.4477 0.4277 -0.9120 0.4506 -0.8611 0.4177 0.4498 -0.8713 0.4641 0.4209 -0.8808 0.4290 0.4602 1.6596 0.8240 0.8236 0.8238 1.6600 0.8088 1.6527 0.8078 0.8228 0.7993 1.6464 0.8219 1.6625 0.8055 0.8178 1.6636 0.8078 0.8034 1.6719 0.7981 0.8129 1.6596 0.8240 0.8236 0.8238 1.6600 0.8088 1.6527 0.8078 0.8228 0.7993 1.6464 0.8219 1.6625 0.8055 0.8178 1.6636 0.8078 0.8034 1.6719 0.7981 0.8129 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7345 0.7396 0.1452 0.6861 0.1372 0.8086 0.6766 0.1451 0.5733 0.7955 0.1599 0.2302 0.6770 0.8060 0.6911 0.1248 0.6471 0.8032 0.1819 0.7949 0.6264 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007399989 -533.916194754519 0.31162 0.01288 0.32450 -0.92470 0.07425 -0.85045 1.77127 -0.12628 1.64499 1.88004 4.77869 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:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1533,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0092;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9946,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; 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 392.4012706454 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 2.877e-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:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1533,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0092;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9946,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; -533.96676693 392.40127065 -926.36803757 -1517.97267799 591.60464042 -1064.74580611 530.77903918 2.00600575 35.000033603475 35.000033603475 70.000067206950 -35.080068954985 -3.125695051611 -38.205764006595 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 -530.7159 -530.4688 -530.2775 -530.0869 -529.8225 -529.6834 -529.4834 -30.8850 -30.4361 -30.2355 -30.0481 -29.8806 -29.6163 -29.2050 -16.8891 -16.4359 -16.1742 -16.0761 -15.7749 -15.5389 -15.3422 -13.5345 -13.0716 -12.4431 -12.1192 -11.9179 -11.7293 -11.1481 -10.4992 -10.2978 -10.1783 -9.8999 -9.7187 -9.4676 -9.3157 2.4838 3.7348 3.9137 4.2956 4.4436 5.7779 6.7555 7.4497 7.8860 8.4368 8.9022 9.1242 9.8059 10.3596 21.7685 22.5945 23.1575 23.5050 23.8680 24.3809 24.4262 24.8844 25.5681 25.6920 25.7328 26.2226 26.5806 27.0780 27.5960 27.8557 28.0976 28.9281 29.5217 29.7007 30.1155 30.8171 31.3699 31.4307 32.0452 32.1537 32.9119 33.4103 33.9894 34.2405 34.6732 35.4880 36.8332 37.9242 39.5367 46.3331 47.4365 47.9148 48.0853 48.1906 48.2586 48.4999 48.5253 48.6106 48.7152 48.8456 48.8917 49.0217 49.1109 49.1420 49.2324 49.3739 49.6316 49.8619 50.5725 50.9102 52.5644 52.8884 53.2630 54.0923 54.3041 54.4009 55.4675 66.7576 68.0575 68.6739 68.9170 69.6696 70.2453 70.7599 73.6095 73.7665 74.2700 74.5393 75.3633 75.6991 77.7831 686.9582 688.7064 691.3333 693.7878 694.1021 695.0239 697.0921 -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 -0.876044 0.434985 0.433276 0.446747 -0.863507 0.414082 -0.901112 0.468616 0.447889 0.427757 -0.911833 0.450583 -0.861258 0.417644 0.449853 -0.870809 0.464015 0.420821 -0.880722 0.428969 0.460047 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 8.8760 0.5650 0.5667 0.5533 8.8635 0.5859 8.9011 0.5314 0.5521 0.5722 8.9118 0.5494 8.8613 0.5824 0.5501 8.8708 0.5360 0.5792 8.8807 0.5710 0.5400 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 -0.8760 0.4350 0.4333 0.4467 -0.8635 0.4141 -0.9011 0.4686 0.4479 0.4278 -0.9118 0.4506 -0.8613 0.4176 0.4499 -0.8708 0.4640 0.4208 -0.8807 0.4290 0.4600 1.6592 0.8241 0.8237 0.8237 1.6599 0.8089 1.6529 0.8079 0.8226 0.7993 1.6467 0.8219 1.6620 0.8056 0.8176 1.6642 0.8079 0.8034 1.6719 0.7981 0.8130 1.6592 0.8241 0.8237 0.8237 1.6599 0.8089 1.6529 0.8079 0.8226 0.7993 1.6467 0.8219 1.6620 0.8056 0.8176 1.6642 0.8079 0.8034 1.6719 0.7981 0.8130 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7346 0.7392 0.1451 0.6868 0.1364 0.8086 0.6765 0.1450 0.5737 0.7955 0.1592 0.2299 0.6771 0.8061 0.6914 0.1243 0.6478 0.8033 0.1817 0.7949 0.6268 0 1 0 2 0 8 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007395587 -533.916199347449 0.31008 0.01303 0.32311 -0.91486 0.07132 -0.84353 1.77464 -0.12607 1.64857 1.87983 4.77814 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:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1533,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0092;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9946,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; 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 392.4012706454 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 2.877e-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 0.009 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:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1533,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0092;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9946,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; 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