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:.1085,1.1486,-1.7848;.2027,1.7242,-2.5445;-.6863,1.4487,-1.2963;1.5884,1.0154,-.4191;-2.0849,1.649,-.2434;-2.1474,.7382,.1194;-1.7602,-.8345,.7246;-2.3939,-1.4971,1.0046;-2.9345,1.8414,-.6426;-1.1903,-1.2492,-.0004;2.0912,.7433,.3614;1.4593,.8311,1.099;-.2652,-1.7114,-1.1649;.6267,-1.908,-.7859;-.1288,-.9089,-1.6877;2.1581,-1.8961,-.0458;2.2679,-.9286,.1261;2.2106,-2.3213,.8114;-.0126,.8434,2.2121;-.4876,1.6542,2.014;-.588,.1403,1.8714; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3124638349 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 2.878e-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:.1085,1.1486,-1.7848;.2027,1.7242,-2.5445;-.6863,1.4487,-1.2963;1.5884,1.0154,-.4191;-2.0849,1.649,-.2434;-2.1474,.7382,.1194;-1.7602,-.8345,.7246;-2.3939,-1.4971,1.0046;-2.9345,1.8414,-.6426;-1.1903,-1.2492,-.0004;2.0912,.7433,.3614;1.4593,.8311,1.099;-.2652,-1.7114,-1.1649;.6267,-1.908,-.7859;-.1288,-.9089,-1.6877;2.1581,-1.8961,-.0458;2.2679,-.9286,.1261;2.2106,-2.3213,.8114;-.0126,.8434,2.2121;-.4876,1.6542,2.014;-.588,.1403,1.8714; -533.96639209 395.31246383 -929.27885592 -1523.78218183 594.50332590 -1064.73784497 530.77145289 2.00601943 34.999996738075 34.999996738075 69.999993476149 -35.079114126848 -3.125141848662 -38.204255975510 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 -530.6058 -530.5617 -530.4578 -530.0363 -529.8283 -529.6578 -529.4421 -30.8606 -30.4713 -30.3023 -30.0666 -29.9049 -29.5263 -29.2134 -16.9495 -16.4900 -16.3276 -15.8851 -15.7429 -15.5725 -15.3403 -13.4805 -12.9432 -12.6178 -12.1807 -11.7870 -11.7462 -11.1221 -10.5303 -10.4230 -10.2387 -9.8027 -9.7602 -9.5135 -9.2102 2.3907 3.7033 3.9037 4.2551 4.6533 6.0202 6.4431 7.3638 7.6820 8.4878 8.9530 9.0441 9.6093 10.3110 21.9262 22.4128 23.1547 23.5524 23.5921 24.1641 24.5043 24.7681 25.2163 25.8613 25.9678 26.3234 26.7998 27.0862 27.2763 27.9861 28.3871 28.7941 29.0396 29.7254 29.9488 30.6240 31.0875 31.6731 31.9489 32.3085 33.0685 33.4210 33.9782 34.4818 35.4393 35.9155 36.7685 38.1277 38.8194 46.1766 47.4709 47.9985 48.1994 48.2567 48.3786 48.4276 48.5362 48.5721 48.7181 48.7695 48.9379 48.9684 49.0204 49.0618 49.4251 49.5308 49.5817 49.8333 50.4415 51.9597 52.2326 53.1745 53.2277 53.4873 54.2780 54.6989 55.2755 66.6031 68.0647 68.7560 69.0932 69.6349 69.8044 70.1053 73.1331 73.5668 74.3539 74.8402 75.3667 75.8208 77.2829 686.7725 689.0832 690.9700 692.9269 694.3479 695.3703 696.6265 -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 -0.875580 0.425392 0.452561 0.432993 -0.875275 0.455475 -0.897718 0.430537 0.422742 0.469969 -0.891363 0.442085 -0.898755 0.460107 0.439168 -0.873345 0.455375 0.414439 -0.857460 0.423324 0.445327 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 8.8756 0.5746 0.5474 0.5670 8.8753 0.5445 8.8977 0.5695 0.5773 0.5300 8.8914 0.5579 8.8988 0.5399 0.5608 8.8733 0.5446 0.5856 8.8575 0.5767 0.5547 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 -0.8756 0.4254 0.4526 0.4330 -0.8753 0.4555 -0.8977 0.4305 0.4227 0.4700 -0.8914 0.4421 -0.8988 0.4601 0.4392 -0.8733 0.4554 0.4144 -0.8575 0.4233 0.4453 1.6610 0.8008 0.8179 0.8253 1.6506 0.8135 1.6603 0.7974 0.8032 0.8055 1.6518 0.8265 1.6590 0.8168 0.8165 1.6555 0.8192 0.8086 1.6698 0.8063 0.8181 1.6610 0.8008 0.8179 0.8253 1.6506 0.8135 1.6603 0.7974 0.8032 0.8055 1.6518 0.8265 1.6590 0.8168 0.8165 1.6555 0.8192 0.8086 1.6698 0.8063 0.8181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7987 0.6671 0.1475 0.7360 0.6614 0.8019 0.1469 0.7930 0.5774 0.1030 0.2252 0.6981 0.1730 0.1285 0.6471 0.7383 0.1698 0.6452 0.8077 0.7960 0.7131 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007534598 -533.915722453525 -2.22336 0.18668 -2.03668 0.57910 -0.07848 0.50062 -0.37365 0.03446 -0.33919 2.12456 5.40020 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:.1087,1.1461,-1.7864;.2043,1.7225,-2.5455;-.6839,1.4491,-1.296;1.5837,1.0158,-.4202;-2.0816,1.6497,-.2451;-2.1473,.7405,.1197;-1.7621,-.8351,.7245;-2.3957,-1.4972,1.0051;-2.9307,1.8445,-.644;-1.1913,-1.2496,-.0005;2.0876,.7438,.3596;1.4543,.8293,1.0962;-.2659,-1.71,-1.1631;.6237,-1.9106,-.7808;-.1254,-.9053,-1.6816;2.1612,-1.8954,-.0483;2.2668,-.9272,.1243;2.2178,-2.3203,.8086;-.0126,.8418,2.2129;-.4897,1.6514,2.0172;-.5882,.1388,1.872; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3937511263 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 0.013 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1087,1.1461,-1.7864;.2043,1.7225,-2.5455;-.6839,1.4491,-1.296;1.5837,1.0158,-.4202;-2.0816,1.6497,-.2451;-2.1473,.7405,.1197;-1.7621,-.8351,.7245;-2.3957,-1.4972,1.0051;-2.9307,1.8445,-.644;-1.1913,-1.2496,-.0005;2.0876,.7438,.3596;1.4543,.8293,1.0962;-.2659,-1.71,-1.1631;.6237,-1.9106,-.7808;-.1254,-.9053,-1.6816;2.1612,-1.8954,-.0483;2.2668,-.9272,.1243;2.2178,-2.3203,.8086;-.0126,.8418,2.2129;-.4897,1.6514,2.0172;-.5882,.1388,1.872; -533.96646320 395.39375113 -929.36021433 -1523.93869052 594.57847619 -1064.73965163 530.77318843 2.00601627 34.999995882674 34.999995882674 69.999991765348 -35.079330790213 -3.125219978329 -38.204550768542 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 -530.6101 -530.5567 -530.4637 -530.0414 -529.8291 -529.6563 -529.4424 -30.8645 -30.4722 -30.3089 -30.0753 -29.9028 -29.5274 -29.2141 -16.9539 -16.4942 -16.3331 -15.8864 -15.7410 -15.5707 -15.3359 -13.4822 -12.9488 -12.6213 -12.1840 -11.7893 -11.7511 -11.1257 -10.5354 -10.4225 -10.2417 -9.8015 -9.7646 -9.5132 -9.2116 2.3896 3.7023 3.9038 4.2572 4.6534 6.0306 6.4531 7.3601 7.6803 8.4868 8.9576 9.0511 9.6138 10.3066 21.9273 22.4027 23.1501 23.5409 23.5998 24.1603 24.4973 24.7620 25.2171 25.8649 25.9719 26.3223 26.8023 27.0923 27.2779 27.9923 28.4004 28.8012 29.0461 29.7302 29.9592 30.6241 31.0921 31.6723 31.9406 32.3125 33.0633 33.4325 33.9718 34.4877 35.4375 35.9180 36.7959 38.1415 38.8271 46.1722 47.4672 47.9968 48.1994 48.2558 48.3744 48.4242 48.5307 48.5668 48.7109 48.7733 48.9337 48.9665 49.0160 49.0590 49.4285 49.5326 49.5825 49.8348 50.4457 51.9627 52.2316 53.1856 53.2319 53.4867 54.2759 54.7115 55.2817 66.6057 68.0595 68.7531 69.1022 69.6397 69.8228 70.1210 73.1180 73.5629 74.3664 74.8475 75.3591 75.8172 77.2955 686.7725 689.0792 690.9888 692.9358 694.3395 695.3954 696.6315 -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 -0.875558 0.425617 0.452846 0.432890 -0.875197 0.455521 -0.898058 0.430479 0.422906 0.469922 -0.891412 0.441957 -0.898807 0.459853 0.439607 -0.873351 0.455181 0.414307 -0.857191 0.423335 0.445153 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 8.8756 0.5744 0.5472 0.5671 8.8752 0.5445 8.8981 0.5695 0.5771 0.5301 8.8914 0.5580 8.8988 0.5401 0.5604 8.8734 0.5448 0.5857 8.8572 0.5767 0.5548 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 -0.8756 0.4256 0.4528 0.4329 -0.8752 0.4555 -0.8981 0.4305 0.4229 0.4699 -0.8914 0.4420 -0.8988 0.4599 0.4396 -0.8734 0.4552 0.4143 -0.8572 0.4233 0.4452 1.6617 0.8007 0.8176 0.8254 1.6508 0.8135 1.6598 0.7975 0.8030 0.8054 1.6518 0.8266 1.6592 0.8171 0.8163 1.6555 0.8194 0.8087 1.6702 0.8063 0.8183 1.6617 0.8007 0.8176 0.8254 1.6508 0.8135 1.6598 0.7975 0.8030 0.8054 1.6518 0.8266 1.6592 0.8171 0.8163 1.6555 0.8194 0.8087 1.6702 0.8063 0.8183 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7985 0.6667 0.1477 0.7357 0.6617 0.8018 0.1467 0.7930 0.5769 0.1031 0.2257 0.6980 0.1733 0.1289 0.6475 0.7374 0.1696 0.6451 0.8078 0.7960 0.7132 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007539194 -533.915730985104 -2.22426 0.18510 -2.03917 0.58222 -0.07541 0.50681 -0.36116 0.02974 -0.33142 2.12718 5.40687 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:.1114,1.1448,-1.7848;.2078,1.7164,-2.5476;-.686,1.4457,-1.3008;1.5768,1.0157,-.4223;-2.0756,1.6528,-.2448;-2.1458,.7428,.1155;-1.7656,-.8356,.7264;-2.3997,-1.4968,1.0071;-2.9228,1.8522,-.6457;-1.1935,-1.2498,.001;2.0812,.7429,.3573;1.4462,.8289,1.0926;-.2667,-1.7065,-1.1576;.624,-1.9112,-.7808;-.1258,-.9008,-1.6748;2.1657,-1.8948,-.0504;2.2678,-.9253,.1194;2.231,-2.3169,.807;-.0131,.8372,2.2141;-.4927,1.646,2.0229;-.5911,.135,1.8748; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.5818259450 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 2.875e-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:.1114,1.1448,-1.7848;.2078,1.7164,-2.5476;-.686,1.4457,-1.3008;1.5768,1.0157,-.4223;-2.0756,1.6528,-.2448;-2.1458,.7428,.1155;-1.7656,-.8356,.7264;-2.3997,-1.4968,1.0071;-2.9228,1.8522,-.6457;-1.1935,-1.2498,.001;2.0812,.7429,.3573;1.4462,.8289,1.0926;-.2667,-1.7065,-1.1576;.624,-1.9112,-.7808;-.1258,-.9008,-1.6748;2.1657,-1.8948,-.0504;2.2678,-.9253,.1194;2.231,-2.3169,.807;-.0131,.8372,2.2141;-.4927,1.646,2.0229;-.5911,.135,1.8748; -533.96658833 395.58182595 -929.54841427 -1524.32160876 594.77319449 -1064.74115083 530.77456250 2.00601390 34.999994977400 34.999994977400 69.999989954800 -35.079525755342 -3.125364351212 -38.204890106554 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 -530.6256 -530.5460 -530.4737 -530.0357 -529.8341 -529.6400 -529.4261 -30.8721 -30.4721 -30.3197 -30.0723 -29.8916 -29.5229 -29.1997 -16.9618 -16.4996 -16.3406 -15.8762 -15.7374 -15.5596 -15.3172 -13.4823 -12.9543 -12.6263 -12.1843 -11.7850 -11.7503 -11.1166 -10.5382 -10.4205 -10.2527 -9.8028 -9.7591 -9.5029 -9.1955 2.3922 3.7024 3.9062 4.2657 4.6601 6.0346 6.4769 7.3713 7.6704 8.4865 8.9589 9.0819 9.6319 10.3112 21.9246 22.3894 23.1549 23.5292 23.6108 24.1585 24.4888 24.7578 25.2184 25.8698 25.9682 26.3182 26.8091 27.0929 27.2789 27.9958 28.4267 28.8228 29.0779 29.7369 29.9857 30.6561 31.1079 31.6763 31.9326 32.3245 33.0477 33.4572 33.9809 34.5030 35.4335 35.9128 36.7916 38.1467 38.8425 46.1682 47.4598 47.9863 48.2008 48.2617 48.3676 48.4196 48.5282 48.5564 48.7049 48.7807 48.9416 48.9742 49.0257 49.0576 49.4458 49.5478 49.5867 49.8482 50.4553 51.9681 52.2538 53.2073 53.2281 53.4933 54.2807 54.7304 55.2747 66.6290 68.0727 68.7622 69.1174 69.6317 69.8588 70.1510 73.0976 73.5660 74.3697 74.8898 75.3584 75.7949 77.3293 686.7652 689.0876 691.0132 692.9549 694.3424 695.4311 696.6357 -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 -0.875457 0.425810 0.452933 0.433201 -0.874552 0.455437 -0.898394 0.430346 0.422961 0.470197 -0.892161 0.441947 -0.898975 0.460096 0.439641 -0.873869 0.455181 0.414243 -0.857047 0.423275 0.445186 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 8.8755 0.5742 0.5471 0.5668 8.8746 0.5446 8.8984 0.5697 0.5770 0.5298 8.8922 0.5581 8.8990 0.5399 0.5604 8.8739 0.5448 0.5858 8.8570 0.5767 0.5548 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 -0.8755 0.4258 0.4529 0.4332 -0.8746 0.4554 -0.8984 0.4303 0.4230 0.4702 -0.8922 0.4419 -0.8990 0.4601 0.4396 -0.8739 0.4552 0.4142 -0.8570 0.4233 0.4452 1.6624 0.8005 0.8175 0.8253 1.6518 0.8137 1.6594 0.7976 0.8030 0.8048 1.6512 0.8267 1.6590 0.8170 0.8164 1.6548 0.8194 0.8088 1.6706 0.8062 0.8182 1.6624 0.8005 0.8175 0.8253 1.6518 0.8137 1.6594 0.7976 0.8030 0.8048 1.6512 0.8267 1.6590 0.8170 0.8164 1.6548 0.8194 0.8088 1.6706 0.8062 0.8182 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7983 0.6658 0.1485 0.7349 0.6620 0.8018 0.1465 0.7931 0.5763 0.1034 0.2257 0.6976 0.1735 0.1293 0.6478 0.7366 0.1692 0.6449 0.8079 0.7960 0.7130 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007545445 -533.915734534531 -2.22937 0.18179 -2.04759 0.58277 -0.07149 0.51128 -0.37616 0.02878 -0.34738 2.13885 5.43653 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:.1097,1.1403,-1.7877;.2086,1.7134,-2.5489;-.6811,1.449,-1.2972;1.5727,1.0147,-.4231;-2.074,1.6544,-.2474;-2.1454,.7458,.1171;-1.7683,-.8344,.7264;-2.4022,-1.4961,1.007;-2.9217,1.8541,-.6471;-1.1923,-1.2499,.0046;2.0786,.7431,.3561;1.4448,.8274,1.0931;-.2666,-1.7055,-1.1545;.6256,-1.909,-.7813;-.1276,-.9012,-1.6745;2.1681,-1.8934,-.0518;2.269,-.924,.1189;2.2368,-2.3163,.8052;-.0147,.834,2.2148;-.4933,1.644,2.024;-.593,.1325,1.8747; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6331585455 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 2.874e-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:.1097,1.1403,-1.7877;.2086,1.7134,-2.5489;-.6811,1.449,-1.2972;1.5727,1.0147,-.4231;-2.074,1.6544,-.2474;-2.1454,.7458,.1171;-1.7683,-.8344,.7264;-2.4022,-1.4961,1.007;-2.9217,1.8541,-.6471;-1.1923,-1.2499,.0046;2.0786,.7431,.3561;1.4448,.8274,1.0931;-.2666,-1.7055,-1.1545;.6256,-1.909,-.7813;-.1276,-.9012,-1.6745;2.1681,-1.8934,-.0518;2.269,-.924,.1189;2.2368,-2.3163,.8052;-.0147,.834,2.2148;-.4933,1.644,2.024;-.593,.1325,1.8747; -533.96663640 395.63315855 -929.59979495 -1524.42793228 594.82813733 -1064.73892592 530.77228952 2.00601830 34.999995996083 34.999995996083 69.999991992166 -35.079305393980 -3.125394713540 -38.204700107520 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 -530.6243 -530.5410 -530.4746 -530.0400 -529.8309 -529.6362 -529.4292 -30.8688 -30.4692 -30.3183 -30.0717 -29.8882 -29.5203 -29.1972 -16.9601 -16.5002 -16.3399 -15.8781 -15.7349 -15.5553 -15.3198 -13.4858 -12.9520 -12.6244 -12.1815 -11.7807 -11.7504 -11.1148 -10.5405 -10.4164 -10.2472 -9.8006 -9.7602 -9.5009 -9.1954 2.3929 3.7038 3.9085 4.2641 4.6556 6.0427 6.4741 7.3725 7.6750 8.4895 8.9636 9.0790 9.6350 10.3169 21.9261 22.3945 23.1487 23.5297 23.6122 24.1555 24.4836 24.7600 25.2149 25.8684 25.9689 26.3127 26.8045 27.0936 27.2745 27.9930 28.4343 28.8263 29.0661 29.7394 29.9824 30.6765 31.1024 31.6754 31.9359 32.3263 33.0622 33.4594 33.9857 34.5011 35.4342 35.9105 36.8054 38.1386 38.8390 46.1695 47.4564 47.9928 48.2017 48.2597 48.3695 48.4202 48.5295 48.5588 48.7038 48.7825 48.9396 48.9749 49.0286 49.0634 49.4436 49.5537 49.5918 49.8508 50.4616 51.9735 52.2573 53.2016 53.2354 53.4913 54.2827 54.7277 55.2826 66.6222 68.0710 68.7765 69.1103 69.6385 69.8579 70.1413 73.0837 73.5637 74.3728 74.8818 75.3655 75.7989 77.3382 686.7718 689.0828 691.0187 692.9516 694.3359 695.4295 696.6413 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 -0.875558 0.425907 0.453291 0.433020 -0.874887 0.455581 -0.898446 0.430334 0.423151 0.470368 -0.892217 0.441903 -0.899269 0.460079 0.440014 -0.873899 0.455210 0.414163 -0.857111 0.423136 0.445230 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 8.8756 0.5741 0.5467 0.5670 8.8749 0.5444 8.8984 0.5697 0.5768 0.5296 8.8922 0.5581 8.8993 0.5399 0.5600 8.8739 0.5448 0.5858 8.8571 0.5769 0.5548 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 -0.8756 0.4259 0.4533 0.4330 -0.8749 0.4556 -0.8984 0.4303 0.4232 0.4704 -0.8922 0.4419 -0.8993 0.4601 0.4400 -0.8739 0.4552 0.4142 -0.8571 0.4231 0.4452 1.6627 0.8005 0.8171 0.8256 1.6515 0.8136 1.6594 0.7976 0.8028 0.8046 1.6509 0.8267 1.6588 0.8170 0.8162 1.6546 0.8193 0.8089 1.6704 0.8064 0.8183 1.6627 0.8005 0.8171 0.8256 1.6515 0.8136 1.6594 0.7976 0.8028 0.8046 1.6509 0.8267 1.6588 0.8170 0.8162 1.6546 0.8193 0.8089 1.6704 0.8064 0.8183 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7982 0.6655 0.1483 0.7346 0.6620 0.8016 0.1464 0.7931 0.5762 0.1038 0.2256 0.6976 0.1734 0.1293 0.6480 0.7362 0.1690 0.6449 0.8079 0.7962 0.7126 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007547749 -533.915739929048 -2.21787 0.17843 -2.03944 0.58876 -0.07210 0.51666 -0.36556 0.02518 -0.34038 2.13122 5.41713 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:.1101,1.1404,-1.7881;.2087,1.7115,-2.5506;-.6827,1.4475,-1.2997;1.5717,1.0133,-.4232;-2.0733,1.6555,-.2474;-2.1448,.7468,.1178;-1.7689,-.8332,.7263;-2.404,-1.494,1.0069;-2.9212,1.8557,-.6464;-1.1961,-1.2492,.0027;2.0787,.745,.3565;1.4455,.8245,1.0946;-.266,-1.7066,-1.1533;.6243,-1.9078,-.7744;-.126,-.9023,-1.673;2.171,-1.891,-.0546;2.2699,-.9223,.1198;2.2409,-2.3173,.8009;-.0164,.8319,2.2153;-.4936,1.6432,2.0248;-.5943,.1309,1.8738; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6127825134 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 2.874e-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:.1101,1.1404,-1.7881;.2087,1.7115,-2.5506;-.6827,1.4475,-1.2997;1.5717,1.0133,-.4232;-2.0733,1.6555,-.2474;-2.1448,.7468,.1178;-1.7689,-.8332,.7263;-2.404,-1.494,1.0069;-2.9212,1.8557,-.6464;-1.1961,-1.2492,.0027;2.0787,.745,.3565;1.4455,.8245,1.0946;-.266,-1.7066,-1.1533;.6243,-1.9078,-.7744;-.126,-.9023,-1.673;2.171,-1.891,-.0546;2.2699,-.9223,.1198;2.2409,-2.3173,.8009;-.0164,.8319,2.2153;-.4936,1.6432,2.0248;-.5943,.1309,1.8738; -533.96665261 395.61278251 -929.57943512 -1524.38439915 594.80496403 -1064.73789305 530.77124044 2.00602032 34.999996840297 34.999996840297 69.999993680595 -35.079131976056 -3.125387274415 -38.204519250472 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 -530.6273 -530.5486 -530.4731 -530.0364 -529.8337 -529.6412 -529.4288 -30.8704 -30.4729 -30.3175 -30.0657 -29.8925 -29.5217 -29.1974 -16.9616 -16.5024 -16.3408 -15.8796 -15.7362 -15.5604 -15.3263 -13.4876 -12.9524 -12.6238 -12.1796 -11.7815 -11.7462 -11.1165 -10.5407 -10.4216 -10.2484 -9.7992 -9.7557 -9.5063 -9.1986 2.3916 3.7024 3.9056 4.2606 4.6537 6.0395 6.4758 7.3771 7.6714 8.4907 8.9604 9.0809 9.6329 10.3149 21.9262 22.3947 23.1487 23.5329 23.6033 24.1554 24.4833 24.7632 25.2133 25.8671 25.9711 26.3117 26.8019 27.0934 27.2814 27.9919 28.4304 28.8123 29.0684 29.7435 29.9700 30.6683 31.0975 31.6749 31.9385 32.3301 33.0475 33.4624 33.9758 34.5018 35.4304 35.9223 36.8074 38.1455 38.8522 46.1692 47.4634 47.9913 48.1972 48.2589 48.3693 48.4190 48.5333 48.5574 48.7094 48.7846 48.9429 48.9746 49.0261 49.0609 49.4409 49.5538 49.5835 49.8527 50.4595 51.9681 52.2519 53.2029 53.2278 53.4938 54.2916 54.7245 55.2886 66.6264 68.0711 68.7604 69.1150 69.6401 69.8527 70.1416 73.0827 73.5796 74.3693 74.8714 75.3765 75.8132 77.3257 686.7687 689.0901 691.0164 692.9576 694.3485 695.4298 696.6460 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 -0.875622 0.425982 0.453263 0.433221 -0.874837 0.455542 -0.898281 0.430386 0.423125 0.470307 -0.892200 0.441854 -0.899224 0.459800 0.439957 -0.873542 0.455061 0.414084 -0.857318 0.423138 0.445304 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 8.8756 0.5740 0.5467 0.5668 8.8748 0.5445 8.8983 0.5696 0.5769 0.5297 8.8922 0.5581 8.8992 0.5402 0.5600 8.8735 0.5449 0.5859 8.8573 0.5769 0.5547 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 -0.8756 0.4260 0.4533 0.4332 -0.8748 0.4555 -0.8983 0.4304 0.4231 0.4703 -0.8922 0.4419 -0.8992 0.4598 0.4400 -0.8735 0.4551 0.4141 -0.8573 0.4231 0.4453 1.6626 0.8004 0.8171 0.8254 1.6515 0.8136 1.6598 0.7976 0.8028 0.8047 1.6510 0.8268 1.6587 0.8173 0.8162 1.6550 0.8195 0.8089 1.6701 0.8064 0.8183 1.6626 0.8004 0.8171 0.8254 1.6515 0.8136 1.6598 0.7976 0.8028 0.8047 1.6510 0.8268 1.6587 0.8173 0.8162 1.6550 0.8195 0.8089 1.6701 0.8064 0.8183 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7981 0.6655 0.1484 0.7344 0.6619 0.8017 0.1464 0.7930 0.5762 0.1040 0.2257 0.6977 0.1737 0.1292 0.6478 0.7363 0.1695 0.6448 0.8080 0.7961 0.7124 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007547709 -533.915742693093 -2.22402 0.17893 -2.04510 0.57956 -0.07094 0.50862 -0.36245 0.02451 -0.33794 2.13432 5.42501 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:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.316,.7992;-.0173,.8292,2.2164;-.4932,1.6413,2.0275;-.5967,.1296,1.8742; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6400272189 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 2.874e-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 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.316,.7992;-.0173,.8292,2.2164;-.4932,1.6413,2.0275;-.5967,.1296,1.8742; -533.96667188 395.64002722 -929.60669910 -1524.44151915 594.83482004 -1064.73872540 530.77205352 2.00601881 34.999996464284 34.999996464284 69.999992928568 -35.079310369944 -3.125427070721 -38.204737440665 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 -530.6251 -530.5470 -530.4736 -530.0322 -529.8323 -529.6373 -529.4255 -30.8702 -30.4722 -30.3169 -30.0642 -29.8903 -29.5201 -29.1965 -16.9617 -16.5028 -16.3408 -15.8773 -15.7353 -15.5594 -15.3251 -13.4870 -12.9504 -12.6239 -12.1786 -11.7794 -11.7455 -11.1130 -10.5390 -10.4198 -10.2486 -9.7983 -9.7544 -9.5044 -9.1956 2.3946 3.7031 3.9086 4.2634 4.6563 6.0429 6.4779 7.3816 7.6743 8.4943 8.9632 9.0837 9.6348 10.3151 21.9251 22.3930 23.1528 23.5340 23.6029 24.1580 24.4844 24.7656 25.2131 25.8677 25.9728 26.3123 26.8041 27.0909 27.2796 27.9928 28.4367 28.8153 29.0738 29.7457 29.9793 30.6699 31.1006 31.6782 31.9377 32.3334 33.0481 33.4655 33.9791 34.5011 35.4374 35.9153 36.8148 38.1472 38.8507 46.1726 47.4617 47.9907 48.1986 48.2589 48.3715 48.4209 48.5347 48.5589 48.7101 48.7852 48.9439 48.9758 49.0276 49.0634 49.4410 49.5540 49.5890 49.8548 50.4631 51.9729 52.2571 53.2003 53.2254 53.4939 54.2879 54.7307 55.2862 66.6422 68.0746 68.7651 69.1187 69.6416 69.8538 70.1413 73.0831 73.5870 74.3759 74.8918 75.3650 75.8159 77.3186 686.7708 689.0909 691.0230 692.9640 694.3511 695.4298 696.6441 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 -0.875627 0.425964 0.453257 0.433215 -0.874774 0.455622 -0.898287 0.430445 0.423067 0.470337 -0.892337 0.441880 -0.899296 0.459861 0.439991 -0.873694 0.455160 0.414145 -0.857333 0.423080 0.445325 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 8.8756 0.5740 0.5467 0.5668 8.8748 0.5444 8.8983 0.5696 0.5769 0.5297 8.8923 0.5581 8.8993 0.5401 0.5600 8.8737 0.5448 0.5859 8.8573 0.5769 0.5547 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 -0.8756 0.4260 0.4533 0.4332 -0.8748 0.4556 -0.8983 0.4304 0.4231 0.4703 -0.8923 0.4419 -0.8993 0.4599 0.4400 -0.8737 0.4552 0.4141 -0.8573 0.4231 0.4453 1.6626 0.8004 0.8172 0.8254 1.6516 0.8135 1.6598 0.7975 0.8029 0.8047 1.6508 0.8268 1.6587 0.8173 0.8162 1.6549 0.8194 0.8089 1.6701 0.8064 0.8183 1.6626 0.8004 0.8172 0.8254 1.6516 0.8135 1.6598 0.7975 0.8029 0.8047 1.6508 0.8268 1.6587 0.8173 0.8162 1.6549 0.8194 0.8089 1.6701 0.8064 0.8183 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7981 0.6653 0.1486 0.7344 0.6619 0.8017 0.1464 0.7930 0.5762 0.1042 0.2257 0.6976 0.1735 0.1293 0.6479 0.7361 0.1694 0.6448 0.8080 0.7962 0.7122 0 1 0 2 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007547781 -533.915745701065 -2.21664 0.17734 -2.03930 0.58413 -0.07186 0.51227 -0.36637 0.02517 -0.34120 2.13016 5.41443 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:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.316,.7992;-.0173,.8292,2.2164;-.4932,1.6413,2.0275;-.5967,.1296,1.8742; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.6400272189 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 2.874e-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 0.010 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:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.316,.7992;-.0173,.8292,2.2164;-.4932,1.6413,2.0275;-.5967,.1296,1.8742; 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