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:-2.4345,.0168,.9304;-2.7241,.4332,.0729;-3.2229,-.3249,1.3592;.7016,1.3486,1.3414;.0767,-2.163,.0511;1.2958,-3.5887,1.9847;-2.9992,.944,-1.4441;-3.15,1.8706,-1.6419;1.5385,1.3792,.7356;2.055,.5073,.7937;-2.2671,.6503,-2.0129;1.2903,1.6089,-.2372;-.3276,-1.3659,-.3067;-1.0916,-1.1334,.245;-.4674,1.2629,2.2178;-1.2702,.8606,1.8095;1.537,-3.252,1.1168;1.9536,-3.9871,.6571;2.8886,-.7713,.8855;3.6579,-.7544,1.4605;2.4477,-1.6292,1.0072;-.6031,-.0573,-2.5464;-.5338,-.5337,-3.3781;-.4527,-.7036,-1.8104;.8683,1.9683,-1.6043;1.53,2.3453,-2.1896;.3948,1.256,-2.0896;-.7313,2.069,2.6685; 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 606.7816559350 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 2.389e-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 0.039 sec Total time needed 0.047 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:-2.4345,.0168,.9304;-2.7241,.4332,.0729;-3.2229,-.3249,1.3592;.7016,1.3486,1.3414;.0767,-2.163,.0511;1.2958,-3.5887,1.9847;-2.9992,.944,-1.4441;-3.15,1.8706,-1.6419;1.5385,1.3792,.7356;2.055,.5073,.7937;-2.2671,.6503,-2.0129;1.2903,1.6089,-.2372;-.3276,-1.3659,-.3067;-1.0916,-1.1334,.245;-.4674,1.2629,2.2178;-1.2702,.8606,1.8095;1.537,-3.252,1.1168;1.9536,-3.9871,.6571;2.8886,-.7713,.8855;3.6579,-.7544,1.4605;2.4477,-1.6292,1.0072;-.6031,-.0573,-2.5464;-.5338,-.5337,-3.3781;-.4527,-.7036,-1.8104;.8683,1.9683,-1.6043;1.53,2.3453,-2.1896;.3948,1.256,-2.0896;-.7313,2.069,2.6685; -686.92918455 606.78165594 -1293.71084049 -2143.66878624 849.95794576 -1369.67122538 682.74204083 2.00613283 45.000087258716 45.000087258716 90.000174517433 -45.147748298441 -4.024213779240 -49.171962077681 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 0.0000 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-19.4279 -19.3103 -17.2324 -16.7613 -16.5506 -16.3218 -15.6857 -15.4880 -15.2605 -15.1060 -14.7102 -14.5087 -13.9837 -13.8556 -13.7809 -13.6956 -13.6719 -13.3434 -13.3084 -1.0286 -0.3412 0.4201 0.5932 0.9853 1.3152 1.4807 1.7655 2.2151 3.4208 4.0940 4.4136 4.5453 5.0196 5.4178 6.0041 6.3350 7.1014 7.3699 17.6952 18.2198 18.5152 18.8399 19.2336 19.6592 19.9510 20.1156 20.2851 20.6960 21.1428 21.5619 21.8582 22.3621 22.5643 22.8751 22.9494 23.1204 23.3237 23.8165 24.0215 24.1339 24.4366 24.9844 25.1669 25.4286 26.3846 26.9603 27.4114 27.6498 27.8317 28.4344 28.7937 28.9450 29.3032 29.7469 30.0126 30.2612 30.4118 30.6553 30.7787 31.0033 33.7892 34.1717 35.0022 35.7677 41.9105 43.6338 43.6628 43.9431 44.1702 44.2209 44.4874 44.6881 44.7662 44.7962 44.8347 44.9337 44.9820 44.9996 45.0440 45.1086 45.1769 45.2936 45.4532 45.4977 45.5577 45.7920 46.0231 46.5682 47.2509 47.6482 47.9439 48.6483 48.9485 49.7740 49.8752 50.2412 50.7182 50.7712 51.1060 61.0401 64.3749 64.4585 65.0521 65.7533 65.9353 66.4286 66.7473 68.2730 68.6541 69.8380 69.9995 70.4598 70.8440 71.8483 71.9555 73.0292 75.5986 76.4887 682.1298 684.0758 687.0713 687.6732 689.4519 690.1024 691.6784 692.2628 694.9535 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 -0.891510 0.479881 0.450514 0.505725 0.449925 0.457605 -0.860314 0.443353 -0.897121 0.506998 0.459807 0.505459 -0.902088 0.455235 -0.878587 0.479363 -0.829525 0.459189 -0.865058 0.451772 0.468079 -0.883534 0.451262 0.480066 -0.875934 0.452469 0.475264 0.451709 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 8.8915 0.5201 0.5495 0.4943 0.5501 0.5424 8.8603 0.5566 8.8971 0.4930 0.5402 0.4945 8.9021 0.5448 8.8786 0.5206 8.8295 0.5408 8.8651 0.5482 0.5319 8.8835 0.5487 0.5199 8.8759 0.5475 0.5247 0.5483 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 -0.8915 0.4799 0.4505 0.5057 0.4499 0.4576 -0.8603 0.4434 -0.8971 0.5070 0.4598 0.5055 -0.9021 0.4552 -0.8786 0.4794 -0.8295 0.4592 -0.8651 0.4518 0.4681 -0.8835 0.4513 0.4801 -0.8759 0.4525 0.4753 0.4517 1.6857 0.7937 0.7808 0.7702 0.8068 0.7731 1.6855 0.7864 1.6822 0.7704 0.8042 0.7714 1.6332 0.8087 1.6793 0.7922 1.7322 0.7716 1.6891 0.7791 0.7986 1.6950 0.7810 0.7884 1.6805 0.7795 0.7959 0.7798 1.6857 0.7937 0.7808 0.7702 0.8068 0.7731 1.6855 0.7864 1.6822 0.7704 0.8042 0.7714 1.6332 0.8087 1.6793 0.7922 1.7322 0.7716 1.6891 0.7791 0.7986 1.6950 0.7810 0.7884 1.6805 0.7795 0.7959 0.7798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6103 0.7783 0.1094 0.1513 0.1811 0.5295 0.2357 0.7361 0.7725 0.7852 0.6929 0.5620 0.5343 0.2019 0.1098 0.2318 0.6965 0.1596 0.6357 0.7768 0.7712 0.1081 0.7770 0.6844 0.7774 0.6252 0.1487 0.7765 0.6428 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009921268 -686.865267435582 -0.03443 0.68126 0.64683 -1.76337 0.38920 -1.37417 0.10234 0.30832 0.41066 1.57334 3.99910 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:-2.4348,.0169,.9305;-2.7246,.4327,.0728;-3.2228,-.3269,1.3585;.7038,1.3495,1.3432;.078,-2.1605,.0522;1.2969,-3.5893,1.9833;-2.9988,.9438,-1.4443;-3.1495,1.8703,-1.6417;1.5395,1.3782,.7356;2.0555,.5062,.7932;-2.2671,.6496,-2.0137;1.2891,1.6059,-.2372;-.3246,-1.3622,-.3042;-1.0914,-1.1321,.2449;-.4679,1.2636,2.2171;-1.2697,.859,1.8096;1.5376,-3.2524,1.1157;1.9531,-3.9868,.6549;2.8897,-.7724,.8849;3.6569,-.7551,1.4615;2.4455,-1.6279,1.0111;-.602,-.0573,-2.5463;-.5354,-.5351,-3.3767;-.4583,-.7035,-1.8092;.8695,1.9695,-1.6049;1.5317,2.3442,-2.19;.3933,1.2589,-2.0908;-.7333,2.0695,2.6661; 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 606.8233473770 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 2.392e-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 0.030 sec Total time needed 0.037 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:-2.4348,.0169,.9305;-2.7246,.4327,.0728;-3.2228,-.3269,1.3585;.7038,1.3495,1.3432;.078,-2.1605,.0522;1.2969,-3.5893,1.9833;-2.9988,.9438,-1.4443;-3.1495,1.8703,-1.6417;1.5395,1.3782,.7356;2.0555,.5062,.7932;-2.2671,.6496,-2.0137;1.2891,1.6059,-.2372;-.3246,-1.3622,-.3042;-1.0914,-1.1321,.2449;-.4679,1.2636,2.2171;-1.2697,.859,1.8096;1.5376,-3.2524,1.1157;1.9531,-3.9868,.6549;2.8897,-.7724,.8849;3.6569,-.7551,1.4615;2.4455,-1.6279,1.0111;-.602,-.0573,-2.5463;-.5354,-.5351,-3.3767;-.4583,-.7035,-1.8092;.8695,1.9695,-1.6049;1.5317,2.3442,-2.19;.3933,1.2589,-2.0908;-.7333,2.0695,2.6661; -686.92919357 606.82334738 -1293.75254094 -2143.74507415 849.99253321 -1369.67673216 682.74753859 2.00612475 45.000089624240 45.000089624240 90.000179248480 -45.148474942715 -4.024261732712 -49.172736675427 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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65.7658 65.9526 66.4313 66.7690 68.2866 68.6702 69.8474 69.9808 70.4688 70.8463 71.8490 71.9654 73.0261 75.5742 76.4720 682.1306 684.0752 687.0712 687.6672 689.4521 690.1061 691.6735 692.2614 694.9505 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 -0.891548 0.479895 0.450515 0.505817 0.449950 0.457545 -0.860379 0.443482 -0.896975 0.506926 0.459634 0.505427 -0.901927 0.455067 -0.878760 0.479466 -0.829599 0.459306 -0.864775 0.451710 0.467961 -0.883629 0.451311 0.479909 -0.875880 0.452488 0.475369 0.451692 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 8.8915 0.5201 0.5495 0.4942 0.5501 0.5425 8.8604 0.5565 8.8970 0.4931 0.5404 0.4946 8.9019 0.5449 8.8788 0.5205 8.8296 0.5407 8.8648 0.5483 0.5320 8.8836 0.5487 0.5201 8.8759 0.5475 0.5246 0.5483 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 -0.8915 0.4799 0.4505 0.5058 0.4499 0.4575 -0.8604 0.4435 -0.8970 0.5069 0.4596 0.5054 -0.9019 0.4551 -0.8788 0.4795 -0.8296 0.4593 -0.8648 0.4517 0.4680 -0.8836 0.4513 0.4799 -0.8759 0.4525 0.4754 0.4517 1.6856 0.7937 0.7808 0.7702 0.8068 0.7731 1.6854 0.7863 1.6825 0.7705 0.8044 0.7714 1.6335 0.8088 1.6792 0.7921 1.7320 0.7715 1.6895 0.7791 0.7987 1.6948 0.7809 0.7886 1.6807 0.7794 0.7957 0.7798 1.6856 0.7937 0.7808 0.7702 0.8068 0.7731 1.6854 0.7863 1.6825 0.7705 0.8044 0.7714 1.6335 0.8088 1.6792 0.7921 1.7320 0.7715 1.6895 0.7791 0.7987 1.6948 0.7809 0.7886 1.6807 0.7794 0.7957 0.7798 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6104 0.7783 0.1095 0.1511 0.1810 0.5297 0.2355 0.7361 0.7725 0.7851 0.6929 0.5620 0.5344 0.2020 0.1100 0.2317 0.6966 0.1598 0.6358 0.7768 0.7711 0.1080 0.7771 0.6845 0.7773 0.6253 0.1482 0.7765 0.6431 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009924026 -686.865276677868 -0.05429 0.68522 0.63093 -1.77099 0.38988 -1.38111 0.10403 0.30780 0.41183 1.57326 3.99891 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:-2.4358,.0161,.9306;-2.7253,.4328,.0732;-3.2238,-.3296,1.3571;.7033,1.3472,1.3417;.0787,-2.1577,.0541;1.298,-3.592,1.9818;-2.9993,.9435,-1.4442;-3.1504,1.8701,-1.6404;1.5401,1.377,.7361;2.0557,.5046,.7909;-2.268,.6496,-2.0143;1.2911,1.6076,-.2364;-.3225,-1.3585,-.3014;-1.0898,-1.1284,.2471;-.469,1.2641,2.2165;-1.2701,.8578,1.8096;1.5366,-3.2524,1.115;1.9529,-3.984,.651;2.8911,-.7735,.8848;3.6555,-.7558,1.4642;2.4449,-1.6277,1.0125;-.605,-.0576,-2.5458;-.539,-.5368,-3.3747;-.4527,-.7002,-1.8076;.8704,1.9695,-1.6058;1.5329,2.3422,-2.1911;.3949,1.2577,-2.0907;-.7354,2.0709,2.6625; 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 606.8696859748 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 2.396e-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 0.025 sec Total time needed 0.032 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:-2.4358,.0161,.9306;-2.7253,.4328,.0732;-3.2238,-.3296,1.3571;.7033,1.3472,1.3417;.0787,-2.1577,.0541;1.298,-3.592,1.9818;-2.9993,.9435,-1.4442;-3.1504,1.8701,-1.6404;1.5401,1.377,.7361;2.0557,.5046,.7909;-2.268,.6496,-2.0143;1.2911,1.6076,-.2364;-.3225,-1.3585,-.3014;-1.0898,-1.1284,.2471;-.469,1.2641,2.2165;-1.2701,.8578,1.8096;1.5366,-3.2524,1.115;1.9529,-3.984,.651;2.8911,-.7735,.8848;3.6555,-.7558,1.4642;2.4449,-1.6277,1.0125;-.605,-.0576,-2.5458;-.539,-.5368,-3.3747;-.4527,-.7002,-1.8076;.8704,1.9695,-1.6058;1.5329,2.3422,-2.1911;.3949,1.2577,-2.0907;-.7354,2.0709,2.6625; -686.92922502 606.86968597 -1293.79891099 -2143.82822464 850.02931365 -1369.68128790 682.75206288 2.00611812 45.000090915131 45.000090915131 90.000181830263 -45.149063759954 -4.024302040920 -49.173365800874 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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-19.7445 -19.4336 -19.3168 -17.2344 -16.7620 -16.5520 -16.3266 -15.6927 -15.4929 -15.2656 -15.1169 -14.7140 -14.5129 -13.9882 -13.8580 -13.7832 -13.6975 -13.6747 -13.3491 -13.3102 -1.0253 -0.3391 0.4241 0.5990 0.9931 1.3230 1.4816 1.7728 2.2175 3.4205 4.0959 4.4154 4.5417 5.0219 5.4116 5.9987 6.3289 7.0822 7.3528 17.6881 18.2147 18.5142 18.8401 19.2442 19.6627 19.9501 20.1113 20.2909 20.6982 21.1408 21.5749 21.8619 22.3754 22.5719 22.8908 22.9488 23.1228 23.3227 23.8154 24.0241 24.1393 24.4430 24.9798 25.1772 25.4470 26.3833 26.9595 27.4142 27.6696 27.8406 28.4489 28.7943 28.9512 29.2963 29.7336 30.0060 30.2678 30.4093 30.6536 30.7713 31.0021 33.7896 34.1590 35.0040 35.7654 41.9096 43.6247 43.6509 43.9374 44.1621 44.2225 44.4820 44.6802 44.7608 44.7906 44.8267 44.9256 44.9730 44.9928 45.0387 45.1045 45.1723 45.2940 45.4439 45.4866 45.5552 45.7911 46.0055 46.5515 47.2453 47.6491 47.9402 48.6435 48.9433 49.7742 49.8778 50.2416 50.7151 50.7661 51.1088 61.0600 64.3844 64.4749 65.0744 65.7735 65.9585 66.4334 66.7775 68.2991 68.6699 69.8507 69.9878 70.4684 70.8529 71.8383 71.9499 73.0327 75.5372 76.4391 682.1319 684.0766 687.0673 687.6703 689.4511 690.1037 691.6650 692.2626 694.9391 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 -0.891590 0.479892 0.450578 0.505810 0.449936 0.457641 -0.860497 0.443383 -0.896731 0.506929 0.459866 0.505329 -0.902197 0.455165 -0.878756 0.479452 -0.829683 0.459334 -0.864670 0.451745 0.467832 -0.883578 0.451362 0.479837 -0.875692 0.452495 0.475087 0.451720 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 8.8916 0.5201 0.5494 0.4942 0.5501 0.5424 8.8605 0.5566 8.8967 0.4931 0.5401 0.4947 8.9022 0.5448 8.8788 0.5205 8.8297 0.5407 8.8647 0.5483 0.5322 8.8836 0.5486 0.5202 8.8757 0.5475 0.5249 0.5483 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 -0.8916 0.4799 0.4506 0.5058 0.4499 0.4576 -0.8605 0.4434 -0.8967 0.5069 0.4599 0.5053 -0.9022 0.4552 -0.8788 0.4795 -0.8297 0.4593 -0.8647 0.4517 0.4678 -0.8836 0.4514 0.4798 -0.8757 0.4525 0.4751 0.4517 1.6857 0.7937 0.7808 0.7703 0.8068 0.7730 1.6853 0.7863 1.6829 0.7705 0.8041 0.7716 1.6332 0.8088 1.6792 0.7921 1.7320 0.7715 1.6897 0.7791 0.7988 1.6949 0.7809 0.7887 1.6810 0.7794 0.7959 0.7798 1.6857 0.7937 0.7808 0.7703 0.8068 0.7730 1.6853 0.7863 1.6829 0.7705 0.8041 0.7716 1.6332 0.8088 1.6792 0.7921 1.7320 0.7715 1.6897 0.7791 0.7988 1.6949 0.7809 0.7887 1.6810 0.7794 0.7959 0.7798 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6103 0.7782 0.1098 0.1510 0.1811 0.5298 0.2354 0.7361 0.7725 0.7852 0.6926 0.5619 0.5348 0.2021 0.1101 0.2315 0.6962 0.1597 0.6359 0.7768 0.7710 0.1080 0.7771 0.6846 0.7773 0.6254 0.1481 0.7765 0.6435 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009928092 -686.865282914320 -0.05008 0.68579 0.63570 -1.77236 0.38996 -1.38241 0.09984 0.30866 0.40850 1.57545 4.00448 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:-2.4368,.0148,.9303;-2.7265,.4312,.0729;-3.2245,-.332,1.3565;.7028,1.3466,1.3409;.0799,-2.1549,.0556;1.298,-3.5952,1.9805;-2.9999,.9431,-1.4441;-3.151,1.8699,-1.6396;1.5402,1.3761,.7364;2.056,.5039,.7923;-2.2676,.6499,-2.0133;1.2921,1.6059,-.2362;-.3191,-1.3536,-.2979;-1.0883,-1.1253,.2488;-.4703,1.2648,2.2153;-1.2713,.8588,1.8081;1.5355,-3.2521,1.1147;1.9528,-3.9812,.6474;2.8921,-.774,.8848;3.6551,-.7562,1.4665;2.4466,-1.6289,1.0102;-.6057,-.0576,-2.5451;-.5409,-.5382,-3.3736;-.4548,-.6996,-1.8061;.872,1.9689,-1.6063;1.5355,2.3405,-2.1918;.3952,1.2585,-2.0914;-.7368,2.0725,2.6601; 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 606.9395619249 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 2.397e-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 0.015 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 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:-2.4368,.0148,.9303;-2.7265,.4312,.0729;-3.2245,-.332,1.3565;.7028,1.3466,1.3409;.0799,-2.1549,.0556;1.298,-3.5952,1.9805;-2.9999,.9431,-1.4441;-3.151,1.8699,-1.6396;1.5402,1.3761,.7364;2.056,.5039,.7923;-2.2676,.6499,-2.0133;1.2921,1.6059,-.2362;-.3191,-1.3536,-.2979;-1.0883,-1.1253,.2488;-.4703,1.2648,2.2153;-1.2713,.8588,1.8081;1.5355,-3.2521,1.1147;1.9528,-3.9812,.6474;2.8921,-.774,.8848;3.6551,-.7562,1.4665;2.4466,-1.6289,1.0102;-.6057,-.0576,-2.5451;-.5409,-.5382,-3.3736;-.4548,-.6996,-1.8061;.872,1.9689,-1.6063;1.5355,2.3405,-2.1918;.3952,1.2585,-2.0914;-.7368,2.0725,2.6601; -686.92926898 606.93956192 -1293.86883090 -2143.97057500 850.10174410 -1369.67979642 682.75052744 2.00612045 45.000092783341 45.000092783341 90.000185566682 -45.148776443736 -4.024286699162 -49.173063142898 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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0.6925 0.5618 0.5351 0.2022 0.1103 0.2313 0.6960 0.1598 0.6361 0.7769 0.7711 0.1080 0.7771 0.6846 0.7773 0.6255 0.1478 0.7765 0.6438 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009931849 -686.865289464348 -0.05349 0.68706 0.63357 -1.77792 0.39012 -1.38779 0.09326 0.31059 0.40386 1.57813 4.01128 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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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 607.0269394921 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 2.399e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.079 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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0.5614 0.5355 0.2026 0.1106 0.2310 0.6955 0.1599 0.6363 0.7769 0.7710 0.1079 0.7772 0.6847 0.7774 0.6256 0.1474 0.7766 0.6444 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009937192 -686.865294790271 -0.06035 0.69020 0.62985 -1.78502 0.39068 -1.39434 0.09567 0.31084 0.40651 1.58308 4.02387 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5367,-3.2537,1.1075;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0576,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; 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 607.1049552999 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 2.401e-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 0.010 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 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5367,-3.2537,1.1075;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0576,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; -686.92938321 607.10495530 -1294.03433851 -2144.30427648 850.26993797 -1369.67666379 682.74728059 2.00612540 45.000096061068 45.000096061068 90.000192122136 -45.148256096063 -4.024285940355 -49.172542036418 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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-19.7378 -19.4322 -19.3135 -17.2299 -16.7587 -16.5507 -16.3179 -15.6916 -15.4925 -15.2723 -15.1207 -14.7158 -14.5157 -13.9859 -13.8545 -13.7794 -13.6967 -13.6699 -13.3508 -13.3107 -1.0268 -0.3397 0.4229 0.5965 0.9892 1.3198 1.4817 1.7683 2.2225 3.4233 4.0983 4.4202 4.5434 5.0303 5.4060 5.9774 6.3280 7.0792 7.3470 17.6639 18.2072 18.5096 18.8397 19.2481 19.6712 19.9422 20.1155 20.2913 20.7104 21.1348 21.5845 21.8615 22.3835 22.5730 22.8819 22.9478 23.1218 23.3273 23.8095 24.0144 24.1608 24.4489 24.9744 25.2022 25.5018 26.3930 26.9761 27.4158 27.6743 27.8505 28.4405 28.7960 28.9478 29.2934 29.7020 30.0095 30.2729 30.4162 30.6687 30.7732 31.0002 33.8027 34.1455 35.0140 35.7652 41.9102 43.6230 43.6453 43.9332 44.1612 44.2239 44.4890 44.6830 44.7656 44.7934 44.8276 44.9251 44.9729 44.9956 45.0411 45.1088 45.1710 45.2925 45.4333 45.4829 45.5578 45.8033 45.9743 46.5467 47.2495 47.6640 47.9604 48.6427 48.9529 49.7870 49.8918 50.2520 50.7107 50.7700 51.1143 61.0516 64.4008 64.4881 65.1113 65.7554 65.9401 66.4299 66.7560 68.2842 68.6858 69.8398 69.9548 70.4919 70.8183 71.8137 71.8980 73.0368 75.5112 76.4131 682.1279 684.0737 687.0542 687.6826 689.4629 690.1128 691.6418 692.2708 694.9476 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 -0.891681 0.479926 0.450678 0.505951 0.449689 0.457761 -0.860772 0.443410 -0.896265 0.507115 0.459862 0.505286 -0.902379 0.455251 -0.878572 0.479335 -0.829694 0.459309 -0.864297 0.451669 0.467825 -0.883332 0.451209 0.479184 -0.875297 0.452358 0.474870 0.451602 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 8.8917 0.5201 0.5493 0.4940 0.5503 0.5422 8.8608 0.5566 8.8963 0.4929 0.5401 0.4947 8.9024 0.5447 8.8786 0.5207 8.8297 0.5407 8.8643 0.5483 0.5322 8.8833 0.5488 0.5208 8.8753 0.5476 0.5251 0.5484 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 -0.8917 0.4799 0.4507 0.5060 0.4497 0.4578 -0.8608 0.4434 -0.8963 0.5071 0.4599 0.5053 -0.9024 0.4553 -0.8786 0.4793 -0.8297 0.4593 -0.8643 0.4517 0.4678 -0.8833 0.4512 0.4792 -0.8753 0.4524 0.4749 0.4516 1.6858 0.7937 0.7808 0.7703 0.8070 0.7730 1.6850 0.7863 1.6837 0.7704 0.8043 0.7719 1.6335 0.8089 1.6794 0.7922 1.7321 0.7715 1.6903 0.7792 0.7987 1.6949 0.7810 0.7893 1.6813 0.7795 0.7960 0.7799 1.6858 0.7937 0.7808 0.7703 0.8070 0.7730 1.6850 0.7863 1.6837 0.7704 0.8043 0.7719 1.6335 0.8089 1.6794 0.7922 1.7321 0.7715 1.6903 0.7792 0.7987 1.6949 0.7810 0.7893 1.6813 0.7795 0.7960 0.7799 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6099 0.7781 0.1110 0.1503 0.1814 0.5303 0.2348 0.7361 0.7724 0.7852 0.6919 0.5612 0.5360 0.2026 0.1109 0.2306 0.6951 0.1601 0.6366 0.7769 0.7710 0.1079 0.7771 0.6847 0.7774 0.6256 0.1470 0.7766 0.6448 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009941508 -686.865299356567 -0.06723 0.69286 0.62563 -1.79411 0.39122 -1.40289 0.08632 0.31289 0.39921 1.58710 4.03409 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5367,-3.2537,1.1075;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0576,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; 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 607.1049552999 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 2.401e-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 0.049 sec Total time needed 0.056 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5367,-3.2537,1.1075;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0576,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; -686.92938573 607.10495530 -1294.03434103 -2144.30442440 850.27008336 -1369.67683518 682.74744945 2.00612516 45.000096061082 45.000096061082 90.000192122163 -45.148260795814 -4.024286122998 -49.172546918813 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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