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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9732,1.6359,-2.6261;.8137,1.3563,-3.5312;.1042,1.7003,-2.1921;1.2955,.7842,.3947;3.2312,.5375,-.8148;1.3667,-1.2501,4.9065;-3.4558,2.6124,-.4477;-3.5045,3.2712,.2476;.4778,.9099,.9529;.2805,-.0251,1.4344;-4.0043,2.9401,-1.1658;-.2833,1.1169,.2743;2.3035,.2895,-.858;1.9017,.7803,-1.6324;1.0617,-2.2032,-.6212;1.4919,-2.9986,-.9429;1.1545,-1.9339,4.2662;.7832,-2.663,4.7683;.0592,-1.3077,1.9052;.4181,-1.9174,1.2413;.4476,-1.5346,2.7818;-1.3877,-1.2443,-1.6719;-2.1277,-1.8197,-1.4603;-.5834,-1.7056,-1.3777;-1.1871,1.2582,-.8803;-2.0176,1.7697,-.7433;-1.4157,.3387,-1.1772;1.6698,-1.4609,-.7946; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.4040972136 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 2.372e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.318 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9732,1.6359,-2.6261;.8137,1.3563,-3.5312;.1042,1.7003,-2.1921;1.2955,.7842,.3947;3.2312,.5375,-.8148;1.3667,-1.2501,4.9065;-3.4558,2.6124,-.4477;-3.5045,3.2712,.2476;.4778,.9099,.9529;.2805,-.0251,1.4344;-4.0043,2.9401,-1.1658;-.2833,1.1169,.2743;2.3035,.2895,-.858;1.9017,.7803,-1.6324;1.0617,-2.2032,-.6212;1.4919,-2.9986,-.9429;1.1545,-1.9339,4.2662;.7832,-2.663,4.7683;.0592,-1.3077,1.9052;.4181,-1.9174,1.2413;.4476,-1.5346,2.7818;-1.3877,-1.2443,-1.6719;-2.1277,-1.8197,-1.4603;-.5834,-1.7056,-1.3777;-1.1871,1.2582,-.8803;-2.0176,1.7697,-.7433;-1.4157,.3387,-1.1772;1.6698,-1.4609,-.7946; -686.92798857 593.40409721 -1280.33208579 -2116.90648687 836.57440108 -1369.65189066 682.72390208 2.00615781 44.999986020017 44.999986020017 89.999972040033 -45.140885019932 -4.024573728608 -49.165458748540 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8718 -19.8569 -19.4946 -19.4621 -17.3615 -16.8209 -16.5403 -16.2483 -15.9677 -15.4293 -15.3564 -15.1065 -14.7816 -14.1453 -13.9841 -13.8813 -13.8443 -13.7678 -13.6810 -13.4752 -13.3469 -0.8093 -0.0003 0.0989 0.5547 0.8995 1.4047 2.0318 2.3968 2.4183 2.8078 3.7211 3.8333 4.4905 5.0703 5.4213 5.9702 6.2373 6.5407 7.2313 17.3686 17.4152 17.8404 19.3529 19.6236 19.7607 19.9196 20.1989 20.3751 21.0886 21.4666 21.6388 21.8917 22.4538 22.5786 22.6750 22.9367 23.2026 23.3350 23.6474 23.9651 24.0589 24.6418 25.0865 25.1647 25.8283 26.6221 26.8793 27.5730 27.9141 28.0339 28.1853 28.5631 28.6022 29.0219 29.0926 29.4646 30.2008 30.5737 31.1582 32.3399 32.9170 33.5740 34.0591 34.2094 34.7309 42.8606 43.0271 43.4136 44.1034 44.4464 44.5463 44.6655 44.6847 44.7606 44.8092 44.9023 44.9063 44.9543 44.9927 45.0667 45.1568 45.1775 45.2262 45.3420 45.3724 45.4252 45.5592 45.7621 46.2121 46.4960 46.9726 47.5936 47.9974 49.2420 49.8540 49.9501 50.2662 50.3496 50.5193 51.2027 61.9044 61.9724 63.8035 63.9669 65.0089 65.6015 66.1290 67.0290 68.8806 69.0610 69.0667 69.2552 69.5664 70.7335 72.2696 72.3078 73.0433 74.0286 76.0982 683.2233 684.1987 685.0499 686.4384 689.2263 690.1836 691.2572 693.0318 694.6436 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.858032 0.446646 0.462382 0.481960 0.457588 0.452382 -0.827389 0.452411 -0.881012 0.503125 0.452599 0.499495 -0.892910 0.480840 -0.871855 0.451722 -0.826854 0.453215 -0.900094 0.460257 0.482874 -0.864639 0.443345 0.455564 -0.942258 0.487165 0.477323 0.464151 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8580 0.5534 0.5376 0.5180 0.5424 0.5476 8.8274 0.5476 8.8810 0.4969 0.5474 0.5005 8.8929 0.5192 8.8719 0.5483 8.8269 0.5468 8.9001 0.5397 0.5171 8.8646 0.5567 0.5444 8.9423 0.5128 0.5227 0.5358 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8580 0.4466 0.4624 0.4820 0.4576 0.4524 -0.8274 0.4524 -0.8810 0.5031 0.4526 0.4995 -0.8929 0.4808 -0.8719 0.4517 -0.8269 0.4532 -0.9001 0.4603 0.4829 -0.8646 0.4433 0.4556 -0.9423 0.4872 0.4773 0.4642 1.6929 0.7841 0.8003 0.7959 0.7754 0.7777 1.7157 0.7775 1.7048 0.7657 0.7775 0.7738 1.6969 0.7928 1.6931 0.7801 1.7163 0.7768 1.6698 0.8004 0.7933 1.6762 0.7863 0.8098 1.6583 0.7907 0.7959 0.7998 1.6929 0.7841 0.8003 0.7959 0.7754 0.7777 1.7157 0.7775 1.7048 0.7657 0.7775 0.7738 1.6969 0.7928 1.6931 0.7801 1.7163 0.7768 1.6698 0.8004 0.7933 1.6762 0.7863 0.8098 1.6583 0.7907 0.7959 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7825 0.6928 0.1896 0.1064 0.6193 0.1739 0.7723 0.7772 0.7770 0.7770 0.1514 0.4878 0.5323 0.2766 0.2405 0.6002 0.1125 0.7784 0.1137 0.6836 0.7766 0.1517 0.7079 0.6379 0.7860 0.6942 0.1708 0.6343 0.6190 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009868258 -686.862330421375 -0.10812 -0.00279 -0.11091 -0.67420 0.28104 -0.39316 0.14582 0.54373 0.68955 0.80147 2.03718 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9746,1.6353,-2.6271;.8178,1.3539,-3.5311;.1044,1.7012,-2.1959;1.2944,.786,.3952;3.2321,.5392,-.8139;1.368,-1.2497,4.9048;-3.4589,2.6103,-.4471;-3.5057,3.2699,.2485;.4766,.9094,.9533;.2832,-.0262,1.4356;-4.0007,2.942,-1.1669;-.2855,1.1131,.2753;2.3041,.2917,-.8572;1.9027,.7786,-1.6344;1.0619,-2.2025,-.6216;1.4917,-2.9983,-.9442;1.1561,-1.9345,4.2664;.7815,-2.6611,4.7699;.0607,-1.3077,1.9053;.4193,-1.918,1.2417;.4471,-1.5364,2.7827;-1.3898,-1.2435,-1.672;-2.1293,-1.8178,-1.4629;-.5862,-1.7053,-1.3762;-1.1876,1.2584,-.8807;-2.018,1.7707,-.742;-1.4178,.3386,-1.1752;1.6702,-1.4601,-.7946; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.3316180052 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 2.369e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.097 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9746,1.6353,-2.6271;.8178,1.3539,-3.5311;.1044,1.7012,-2.1959;1.2944,.786,.3952;3.2321,.5392,-.8139;1.368,-1.2497,4.9048;-3.4589,2.6103,-.4471;-3.5057,3.2699,.2485;.4766,.9094,.9533;.2832,-.0262,1.4356;-4.0007,2.942,-1.1669;-.2855,1.1131,.2753;2.3041,.2917,-.8572;1.9027,.7786,-1.6344;1.0619,-2.2025,-.6216;1.4917,-2.9983,-.9442;1.1561,-1.9345,4.2664;.7815,-2.6611,4.7699;.0607,-1.3077,1.9053;.4193,-1.918,1.2417;.4471,-1.5364,2.7827;-1.3898,-1.2435,-1.672;-2.1293,-1.8178,-1.4629;-.5862,-1.7053,-1.3762;-1.1876,1.2584,-.8807;-2.018,1.7707,-.742;-1.4178,.3386,-1.1752;1.6702,-1.4601,-.7946; -686.92795156 593.33161801 -1280.25956956 -2116.76160365 836.50203409 -1369.65576444 682.72781289 2.00615200 44.999986734284 44.999986734284 89.999973468568 -45.141362510658 -4.024575808432 -49.165938319090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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65.0212 65.6003 66.1145 67.0290 68.8789 69.0695 69.0809 69.2587 69.5692 70.7243 72.2557 72.2967 73.0284 74.0265 76.1214 683.2224 684.2010 685.0469 686.4359 689.2110 690.1764 691.2461 693.0304 694.6507 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.857754 0.446581 0.462398 0.482062 0.457515 0.452384 -0.827132 0.452301 -0.880975 0.503130 0.452569 0.499295 -0.892923 0.480806 -0.871858 0.451708 -0.826703 0.453184 -0.900129 0.460331 0.482859 -0.864521 0.443399 0.455439 -0.942073 0.486846 0.477231 0.464032 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8578 0.5534 0.5376 0.5179 0.5425 0.5476 8.8271 0.5477 8.8810 0.4969 0.5474 0.5007 8.8929 0.5192 8.8719 0.5483 8.8267 0.5468 8.9001 0.5397 0.5171 8.8645 0.5566 0.5446 8.9421 0.5132 0.5228 0.5360 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7771 0.7770 0.1515 0.4876 0.5323 0.2768 0.2407 0.6003 0.1125 0.7784 0.1134 0.6837 0.7766 0.1519 0.7078 0.6377 0.7860 0.6946 0.1707 0.6344 0.6192 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009864791 -686.862346113290 -0.10419 -0.00352 -0.10771 -0.67429 0.28046 -0.39383 0.14547 0.54425 0.68972 0.80151 2.03728 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.977,1.6338,-2.6304;.8236,1.347,-3.5325;.1059,1.7002,-2.2017;1.2938,.7841,.3974;3.2342,.54,-.8095;1.3713,-1.2494,4.9022;-3.4638,2.6078,-.4455;-3.509,3.2673,.2511;.4753,.9075,.9538;.2782,-.029,1.434;-3.9951,2.9461,-1.1688;-.2844,1.116,.2752;2.3061,.2936,-.8574;1.9066,.7854,-1.6326;1.062,-2.2017,-.6224;1.4909,-2.9977,-.9468;1.1578,-1.9361,4.2668;.7779,-2.658,4.7733;.0643,-1.3092,1.9056;.4242,-1.9199,1.2431;.4504,-1.5365,2.7839;-1.3938,-1.2424,-1.6712;-2.1334,-1.8161,-1.4666;-.5909,-1.705,-1.3752;-1.1902,1.2588,-.8797;-2.0216,1.7699,-.7395;-1.4204,.3397,-1.1762;1.67,-1.459,-.795; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.1386091007 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 2.364e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.039 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.977,1.6338,-2.6304;.8236,1.347,-3.5325;.1059,1.7002,-2.2017;1.2938,.7841,.3974;3.2342,.54,-.8095;1.3713,-1.2494,4.9022;-3.4638,2.6078,-.4455;-3.509,3.2673,.2511;.4753,.9075,.9538;.2782,-.029,1.434;-3.9951,2.9461,-1.1688;-.2844,1.116,.2752;2.3061,.2936,-.8574;1.9066,.7854,-1.6326;1.062,-2.2017,-.6224;1.4909,-2.9977,-.9468;1.1578,-1.9361,4.2668;.7779,-2.658,4.7733;.0643,-1.3092,1.9056;.4242,-1.9199,1.2431;.4504,-1.5365,2.7839;-1.3938,-1.2424,-1.6712;-2.1334,-1.8161,-1.4666;-.5909,-1.705,-1.3752;-1.1902,1.2588,-.8797;-2.0216,1.7699,-.7395;-1.4204,.3397,-1.1762;1.67,-1.459,-.795; -686.92785949 593.13860910 -1280.06646859 -2116.37950380 836.31303521 -1369.65946288 682.73160339 2.00614627 44.999984805498 44.999984805498 89.999969610995 -45.141828452530 -4.024524783672 -49.166353236202 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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66.1361 67.0246 68.8808 69.0727 69.0925 69.2628 69.5850 70.7207 72.2571 72.3186 73.0158 74.0479 76.1726 683.2217 684.2045 685.0424 686.4327 689.1887 690.1668 691.2508 693.0335 694.6478 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.857573 0.446816 0.462232 0.481901 0.457267 0.452369 -0.826825 0.452211 -0.881255 0.503583 0.452505 0.499321 -0.892935 0.480989 -0.871761 0.451598 -0.826560 0.453264 -0.900376 0.460513 0.482957 -0.864759 0.443651 0.455445 -0.942059 0.486387 0.477152 0.463943 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8576 0.5532 0.5378 0.5181 0.5427 0.5476 8.8268 0.5478 8.8813 0.4964 0.5475 0.5007 8.8929 0.5190 8.8718 0.5484 8.8266 0.5467 8.9004 0.5395 0.5170 8.8648 0.5563 0.5446 8.9421 0.5136 0.5228 0.5361 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8576 0.4468 0.4622 0.4819 0.4573 0.4524 -0.8268 0.4522 -0.8813 0.5036 0.4525 0.4993 -0.8929 0.4810 -0.8718 0.4516 -0.8266 0.4533 -0.9004 0.4605 0.4830 -0.8648 0.4437 0.4554 -0.9421 0.4864 0.4772 0.4639 1.6932 0.7838 0.8004 0.7961 0.7757 0.7776 1.7164 0.7778 1.7044 0.7650 0.7775 0.7742 1.6965 0.7925 1.6928 0.7802 1.7169 0.7768 1.6692 0.8001 0.7933 1.6760 0.7860 0.8098 1.6581 0.7914 0.7959 0.8000 1.6932 0.7838 0.8004 0.7961 0.7757 0.7776 1.7164 0.7778 1.7044 0.7650 0.7775 0.7742 1.6965 0.7925 1.6928 0.7802 1.7169 0.7768 1.6692 0.8001 0.7933 1.6760 0.7860 0.8098 1.6581 0.7914 0.7959 0.8000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7823 0.6941 0.1890 0.1052 0.6199 0.1734 0.7725 0.7772 0.7772 0.7770 0.1517 0.4868 0.5325 0.2768 0.2407 0.6005 0.1123 0.7785 0.1130 0.6840 0.7766 0.1522 0.7076 0.6373 0.7857 0.6949 0.1703 0.6347 0.6196 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009856670 -686.862352076151 -0.09621 -0.00431 -0.10052 -0.66229 0.27564 -0.38665 0.14433 0.54631 0.69064 0.79786 2.02800 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.979,1.6329,-2.6315;.8267,1.3438,-3.5333;.1076,1.7002,-2.2038;1.2927,.7864,.3974;3.2351,.5414,-.8082;1.374,-1.249,4.9008;-3.4656,2.6069,-.4447;-3.5116,3.2649,.253;.4742,.907,.9541;.281,-.0303,1.435;-3.9925,2.9489,-1.17;-.2865,1.1134,.2762;2.3071,.2947,-.856;1.9072,.7847,-1.6319;1.062,-2.2012,-.6226;1.4905,-2.9968,-.9479;1.158,-1.9365,4.2669;.7761,-2.6561,4.7752;.0657,-1.3095,1.9059;.4251,-1.9203,1.2431;.4516,-1.5375,2.7841;-1.3955,-1.2418,-1.6713;-2.1359,-1.8158,-1.4686;-.5929,-1.7047,-1.3749;-1.1912,1.2595,-.8796;-2.0228,1.7698,-.7388;-1.4214,.3406,-1.1768;1.6695,-1.4583,-.7961; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.0537289900 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 2.361e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 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 5 143.9946 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0.1518 0.4864 0.5326 0.2773 0.2407 0.6006 0.1123 0.7785 0.1128 0.6841 0.7765 0.1524 0.7076 0.6371 0.7857 0.6952 0.1701 0.6348 0.6198 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009853482 -686.862359148057 -0.09374 -0.00411 -0.09785 -0.66187 0.27427 -0.38761 0.14028 0.54822 0.68849 0.79614 2.02362 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8695875576 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 2.358e-02 Time for diagonalization 0.007 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 0.018 sec 1 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 5 143.9946 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0.7772 0.1517 0.4853 0.5327 0.2779 0.2410 0.6009 0.1122 0.7785 0.1121 0.6844 0.7764 0.1527 0.7073 0.6365 0.7858 0.6958 0.1699 0.6353 0.6205 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009846276 -686.862361552434 -0.08817 -0.00282 -0.09099 -0.65813 0.27038 -0.38775 0.14563 0.55024 0.69587 0.80179 2.03798 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9846,1.6289,-2.6347;.8336,1.3333,-3.5353;.1127,1.701,-2.2099;1.2904,.7887,.4002;3.2368,.5444,-.8025;1.3867,-1.2478,4.8959;-3.4699,2.6058,-.445;-3.5228,3.2535,.2612;.4709,.9052,.9559;.282,-.0347,1.4374;-3.9866,2.9603,-1.1725;-.2899,1.1102,.2779;2.3092,.297,-.8507;1.9104,.7835,-1.629;1.061,-2.1993,-.624;1.4893,-2.9939,-.951;1.1597,-1.9365,4.2666;.7687,-2.6476,4.78;.0699,-1.3116,1.9064;.428,-1.9214,1.2419;.457,-1.54,2.784;-1.4005,-1.2409,-1.674;-2.1429,-1.8153,-1.475;-.5991,-1.7045,-1.3767;-1.1927,1.2609,-.8795;-2.0237,1.7712,-.7376;-1.4246,.3432,-1.1779;1.6688,-1.4566,-.7962; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8363781936 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 2.357e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9846,1.6289,-2.6347;.8336,1.3333,-3.5353;.1127,1.701,-2.2099;1.2904,.7887,.4002;3.2368,.5444,-.8025;1.3867,-1.2478,4.8959;-3.4699,2.6058,-.445;-3.5228,3.2535,.2612;.4709,.9052,.9559;.282,-.0347,1.4374;-3.9866,2.9603,-1.1725;-.2899,1.1102,.2779;2.3092,.297,-.8507;1.9104,.7835,-1.629;1.061,-2.1993,-.624;1.4893,-2.9939,-.951;1.1597,-1.9365,4.2666;.7687,-2.6476,4.78;.0699,-1.3116,1.9064;.428,-1.9214,1.2419;.457,-1.54,2.784;-1.4005,-1.2409,-1.674;-2.1429,-1.8153,-1.475;-.5991,-1.7045,-1.3767;-1.1927,1.2609,-.8795;-2.0237,1.7712,-.7376;-1.4246,.3432,-1.1779;1.6688,-1.4566,-.7962; -686.92774122 592.83637819 -1279.76411941 -2115.78468246 836.02056305 -1369.65500918 682.72726796 2.00615249 44.999987796344 44.999987796344 89.999975592689 -45.141229993953 -4.024340698916 -49.165570692869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.5995 66.1462 67.0378 68.8692 69.0512 69.0898 69.2421 69.5696 70.6926 72.2875 72.3094 73.0295 74.0420 76.2176 683.2140 684.2059 685.0334 686.4251 689.1557 690.1609 691.2466 693.0324 694.6649 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.856563 0.446779 0.461952 0.481841 0.457253 0.452465 -0.826594 0.452089 -0.881736 0.503715 0.452256 0.499036 -0.892952 0.480766 -0.871730 0.451510 -0.826498 0.453471 -0.900387 0.460893 0.483268 -0.864392 0.443630 0.455147 -0.941722 0.485975 0.476848 0.463680 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8566 0.5532 0.5380 0.5182 0.5427 0.5475 8.8266 0.5479 8.8817 0.4963 0.5477 0.5010 8.8930 0.5192 8.8717 0.5485 8.8265 0.5465 8.9004 0.5391 0.5167 8.8644 0.5564 0.5449 8.9417 0.5140 0.5232 0.5363 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.1515 0.4849 0.5328 0.2782 0.2407 0.6011 0.1122 0.7786 0.1120 0.6844 0.7764 0.1528 0.7071 0.6364 0.7858 0.6960 0.1695 0.6354 0.6208 0 1 0 2 0 13 2 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009844469 -686.862366787472 -0.08971 -0.00215 -0.09186 -0.65572 0.26881 -0.38691 0.14131 0.55229 0.69360 0.79951 2.03220 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9852,1.6278,-2.6349;.8331,1.332,-3.5349;.1136,1.7002,-2.2095;1.2903,.7879,.4011;3.2369,.5441,-.801;1.3909,-1.248,4.8939;-3.4699,2.6069,-.4462;-3.5262,3.2504,.2639;.4704,.9051,.9563;.2799,-.035,1.4368;-3.9867,2.9636,-1.1719;-.2893,1.1115,.2776;2.3093,.2963,-.8496;1.9108,.7834,-1.6277;1.0604,-2.1995,-.6238;1.4896,-2.9941,-.9504;1.1606,-1.9364,4.2658;.7669,-2.6451,4.7804;.0697,-1.3118,1.9059;.4281,-1.9213,1.2412;.4577,-1.5392,2.7835;-1.4006,-1.241,-1.6761;-2.1422,-1.8151,-1.4761;-.5992,-1.7043,-1.3782;-1.1925,1.2608,-.8797;-2.0234,1.7715,-.7386;-1.4245,.343,-1.1773;1.6684,-1.4566,-.7948; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8337973439 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 2.356e-02 Time for diagonalization 0.008 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 0.022 sec 1 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 5 143.9946 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.9852,1.6278,-2.6349;.8331,1.332,-3.5349;.1136,1.7002,-2.2095;1.2903,.7879,.4011;3.2369,.5441,-.801;1.3909,-1.248,4.8939;-3.4699,2.6069,-.4462;-3.5262,3.2504,.2639;.4704,.9051,.9563;.2799,-.035,1.4368;-3.9867,2.9636,-1.1719;-.2893,1.1115,.2776;2.3093,.2963,-.8496;1.9108,.7834,-1.6277;1.0604,-2.1995,-.6238;1.4896,-2.9941,-.9504;1.1606,-1.9364,4.2658;.7669,-2.6451,4.7804;.0697,-1.3118,1.9059;.4281,-1.9213,1.2412;.4577,-1.5392,2.7835;-1.4006,-1.241,-1.6761;-2.1422,-1.8151,-1.4761;-.5992,-1.7043,-1.3782;-1.1925,1.2608,-.8797;-2.0234,1.7715,-.7386;-1.4245,.343,-1.1773;1.6684,-1.4566,-.7948; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8337973439 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 2.356e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 sec 1 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 5 143.9946 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