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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1723,2.853,1.1221;-4.9056,3.259,.6546;-4.0232,3.3816,1.9091;1.2706,.88,1.0222;2.5401,-3.2496,.0926;3.2324,-1.1161,-1.3681;-3.6719,.2322,.9546;-3.869,1.1943,1.0208;.4087,1.2187,.6653;-.5373,.3272,.8667;-4.2407,-.2182,1.583;.5414,1.2919,-.299;2.2882,-2.339,-.0782;1.379,-2.3529,-.4218;2.6886,.0467,1.3401;2.5965,-.883,1.0701;3.322,-.2595,-1.8114;3.8441,.28,-1.2106;-1.2773,-.4925,.9385;-1.1058,-1.0856,.168;-2.2597,-.1787,.9526;-.2737,-1.7411,-1.2139;-.731,-2.2928,-1.8542;.0502,-.9388,-1.6894;.8451,.5475,-2.0325;.6792,1.0407,-2.8401;1.816,.3177,-2.0225;3.0598,.0554,2.2255; 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 588.5846230391 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 2.253e-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 0.054 sec Total time needed 0.061 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1723,2.853,1.1221;-4.9056,3.259,.6546;-4.0232,3.3816,1.9091;1.2706,.88,1.0222;2.5401,-3.2496,.0926;3.2324,-1.1161,-1.3681;-3.6719,.2322,.9546;-3.869,1.1943,1.0208;.4087,1.2187,.6653;-.5373,.3272,.8667;-4.2407,-.2182,1.583;.5414,1.2919,-.299;2.2882,-2.339,-.0782;1.379,-2.3529,-.4218;2.6886,.0467,1.3401;2.5965,-.883,1.0701;3.322,-.2595,-1.8114;3.8441,.28,-1.2106;-1.2773,-.4925,.9385;-1.1058,-1.0856,.168;-2.2597,-.1787,.9526;-.2737,-1.7411,-1.2139;-.731,-2.2928,-1.8542;.0502,-.9388,-1.6894;.8451,.5475,-2.0325;.6792,1.0407,-2.8401;1.816,.3177,-2.0225;3.0598,.0554,2.2255; -686.92782682 588.58462304 -1275.51244986 -2107.17058157 831.65813171 -1369.65064471 682.72281788 2.00615917 44.999966081805 44.999966081805 89.999932163611 -45.139565368522 -4.023639332544 -49.163204701067 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 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-19.8833 -19.8801 -19.8089 -19.7114 -19.3984 -17.2737 -16.7294 -16.6420 -16.1756 -15.9873 -15.7144 -15.4068 -15.0658 -14.8290 -14.2660 -13.9557 -13.9326 -13.8828 -13.7890 -13.6901 -13.5784 -13.3888 -0.9858 -0.1182 0.3274 0.6123 0.9791 1.1946 1.5841 2.3326 2.4127 3.2944 3.6017 4.0435 4.2813 4.8366 5.1588 5.5643 6.0555 6.4548 7.4965 17.0916 17.4463 18.2724 19.1394 19.6849 19.7387 20.0970 20.2853 20.3127 20.7413 21.1737 21.3290 21.7957 22.1242 22.2262 22.7606 22.8570 23.1533 23.3167 23.5372 23.5687 24.2375 24.8082 25.2940 25.5045 25.8817 26.3922 26.9936 27.5088 27.7105 28.1028 28.2732 28.3296 28.7436 28.9993 29.3735 29.6577 30.0100 30.4174 30.9045 31.4375 32.2675 33.2704 34.2102 34.4860 34.8561 42.5568 43.2237 43.4274 43.7479 44.2556 44.3750 44.4682 44.5823 44.6878 44.7838 44.8332 44.8812 44.9298 44.9354 45.0274 45.0863 45.1326 45.1741 45.2079 45.2419 45.4676 45.5379 45.9653 46.3106 46.8570 47.2077 47.7334 48.6173 48.9314 49.7507 49.8459 50.1282 50.2644 50.6904 50.9718 61.9719 62.6498 63.5941 64.7139 65.0919 65.6632 65.6930 66.4718 67.1526 68.6067 69.0526 69.4851 69.8739 70.2683 71.8378 72.0525 72.4053 74.9067 76.9690 682.8286 683.7965 685.2496 688.0109 689.0125 689.9246 691.4649 692.0400 694.6844 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 -0.830776 0.454172 0.452822 0.480178 0.452557 0.454033 -0.878010 0.483355 -0.888892 0.503950 0.449946 0.464777 -0.869015 0.459288 -0.870643 0.458024 -0.843772 0.447657 -0.899049 0.484629 0.507231 -0.881172 0.455554 0.470197 -0.893947 0.453020 0.475546 0.448339 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 8.8308 0.5458 0.5472 0.5198 0.5474 0.5460 8.8780 0.5166 8.8889 0.4960 0.5501 0.5352 8.8690 0.5407 8.8706 0.5420 8.8438 0.5523 8.8990 0.5154 0.4928 8.8812 0.5444 0.5298 8.8939 0.5470 0.5245 0.5517 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 -0.8308 0.4542 0.4528 0.4802 0.4526 0.4540 -0.8780 0.4834 -0.8889 0.5040 0.4499 0.4648 -0.8690 0.4593 -0.8706 0.4580 -0.8438 0.4477 -0.8990 0.4846 0.5072 -0.8812 0.4556 0.4702 -0.8939 0.4530 0.4755 0.4483 1.7087 0.7763 0.7775 0.7953 0.7795 0.8046 1.6816 0.7892 1.6931 0.7582 0.7807 0.8016 1.6913 0.8036 1.6767 0.8055 1.7128 0.7868 1.6747 0.7893 0.7687 1.6969 0.7773 0.8000 1.6860 0.7794 0.7982 0.7831 1.7087 0.7763 0.7775 0.7953 0.7795 0.8046 1.6816 0.7892 1.6931 0.7582 0.7807 0.8016 1.6913 0.8036 1.6767 0.8055 1.7128 0.7868 1.6747 0.7893 0.7687 1.6969 0.7773 0.8000 1.6860 0.7794 0.7982 0.7831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7756 0.7767 0.1454 0.6298 0.1642 0.7776 0.7183 0.6410 0.7784 0.2320 0.3145 0.6913 0.4424 0.1080 0.6967 0.1063 0.1045 0.6937 0.7809 0.7764 0.1869 0.6390 0.5323 0.1465 0.7746 0.6387 0.1561 0.7764 0.6084 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009857638 -686.862735384242 -0.82364 -0.57703 -1.40067 -0.35344 0.23219 -0.12126 0.08533 0.33300 0.41833 1.46683 3.72838 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1731,2.8525,1.1211;-4.9072,3.2564,.6533;-4.0239,3.3842,1.9057;1.272,.8766,1.0249;2.5401,-3.2471,.0901;3.2306,-1.1123,-1.3666;-3.6679,.2327,.9555;-3.8652,1.1949,1.0179;.4117,1.218,.6666;-.54,.3299,.8609;-4.2384,-.2154,1.5845;.5459,1.2931,-.297;2.287,-2.3366,-.079;1.3781,-2.3508,-.4232;2.6873,.0441,1.3432;2.5951,-.8853,1.0733;3.3211,-.2553,-1.8089;3.8418,.2838,-1.2069;-1.274,-.494,.9392;-1.1064,-1.0842,.1655;-2.2573,-.184,.962;-.2739,-1.7401,-1.2143;-.7329,-2.2918,-1.8532;.0515,-.9386,-1.6909;.8452,.5486,-2.0328;.6748,1.039,-2.8413;1.8137,.308,-2.0334;3.0587,.0521,2.2276; 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 588.7287423226 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 2.254e-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 0.017 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1731,2.8525,1.1211;-4.9072,3.2564,.6533;-4.0239,3.3842,1.9057;1.272,.8766,1.0249;2.5401,-3.2471,.0901;3.2306,-1.1123,-1.3666;-3.6679,.2327,.9555;-3.8652,1.1949,1.0179;.4117,1.218,.6666;-.54,.3299,.8609;-4.2384,-.2154,1.5845;.5459,1.2931,-.297;2.287,-2.3366,-.079;1.3781,-2.3508,-.4232;2.6873,.0441,1.3432;2.5951,-.8853,1.0733;3.3211,-.2553,-1.8089;3.8418,.2838,-1.2069;-1.274,-.494,.9392;-1.1064,-1.0842,.1655;-2.2573,-.184,.962;-.2739,-1.7401,-1.2143;-.7329,-2.2918,-1.8532;.0515,-.9386,-1.6909;.8452,.5486,-2.0328;.6748,1.039,-2.8413;1.8137,.308,-2.0334;3.0587,.0521,2.2276; -686.92785249 588.72874232 -1275.65659481 -2107.46022091 831.80362610 -1369.65489557 682.72704308 2.00615299 44.999964937187 44.999964937187 89.999929874375 -45.140166747863 -4.023751203775 -49.163917951638 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 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63.6137 64.7346 65.1049 65.6544 65.6956 66.4921 67.1510 68.6372 69.0599 69.5083 69.8697 70.2781 71.8757 72.0729 72.3904 74.9301 76.9589 682.8331 683.7995 685.2591 688.0113 689.0202 689.9351 691.4703 692.0479 694.6989 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 -0.830877 0.454104 0.452903 0.480349 0.452543 0.453979 -0.878054 0.483479 -0.889096 0.503745 0.449851 0.464921 -0.869050 0.459363 -0.870507 0.458139 -0.844119 0.447959 -0.898694 0.484664 0.507071 -0.881094 0.455556 0.469900 -0.894061 0.452815 0.475915 0.448294 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 8.8309 0.5459 0.5471 0.5197 0.5475 0.5460 8.8781 0.5165 8.8891 0.4963 0.5501 0.5351 8.8690 0.5406 8.8705 0.5419 8.8441 0.5520 8.8987 0.5153 0.4929 8.8811 0.5444 0.5301 8.8941 0.5472 0.5241 0.5517 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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0.6410 0.7785 0.2321 0.3143 0.6917 0.4428 0.1073 0.6965 0.1062 0.1046 0.6936 0.7810 0.7761 0.1867 0.6388 0.5326 0.1466 0.7746 0.6383 0.1568 0.7766 0.6081 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009860712 -686.862728513422 -0.83888 -0.57301 -1.41189 -0.36319 0.23257 -0.13062 0.06969 0.33693 0.40662 1.47507 3.74934 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1739,2.8526,1.1203;-4.9084,3.2554,.6523;-4.0244,3.3859,1.9037;1.2735,.8771,1.0247;2.5399,-3.2461,.0889;3.2291,-1.111,-1.3661;-3.6667,.2333,.9563;-3.8642,1.1954,1.0188;.4125,1.217,.6667;-.5369,.3265,.864;-4.2357,-.2147,1.5868;.5458,1.2919,-.297;2.2865,-2.3357,-.0796;1.3772,-2.3499,-.4229;2.6867,.0431,1.3449;2.594,-.886,1.0745;3.3198,-.2543,-1.8089;3.841,.285,-1.2075;-1.2735,-.4951,.939;-1.1046,-1.0854,.1656;-2.2558,-.1822,.958;-.2741,-1.7406,-1.2149;-.7342,-2.2922,-1.853;.0503,-.9388,-1.6917;.8439,.5466,-2.0351;.6747,1.0376,-2.8434;1.8139,.3124,-2.03;3.0577,.0504,2.2294; 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 588.7638383471 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 2.252e-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 0.035 sec Total time needed 0.042 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1739,2.8526,1.1203;-4.9084,3.2554,.6523;-4.0244,3.3859,1.9037;1.2735,.8771,1.0247;2.5399,-3.2461,.0889;3.2291,-1.111,-1.3661;-3.6667,.2333,.9563;-3.8642,1.1954,1.0188;.4125,1.217,.6667;-.5369,.3265,.864;-4.2357,-.2147,1.5868;.5458,1.2919,-.297;2.2865,-2.3357,-.0796;1.3772,-2.3499,-.4229;2.6867,.0431,1.3449;2.594,-.886,1.0745;3.3198,-.2543,-1.8089;3.841,.285,-1.2075;-1.2735,-.4951,.939;-1.1046,-1.0854,.1656;-2.2558,-.1822,.958;-.2741,-1.7406,-1.2149;-.7342,-2.2922,-1.853;.0503,-.9388,-1.6917;.8439,.5466,-2.0351;.6747,1.0376,-2.8434;1.8139,.3124,-2.03;3.0577,.0504,2.2294; -686.92787475 588.76383835 -1275.69171310 -2107.52745954 831.83574644 -1369.65737243 682.72949768 2.00614940 44.999967055006 44.999967055006 89.999934110011 -45.140465169141 -4.023794599206 -49.164259768346 0 1 2 3 4 5 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-19.8828 -19.8800 -19.8115 -19.7158 -19.4011 -17.2730 -16.7323 -16.6444 -16.1782 -15.9851 -15.7190 -15.4040 -15.0634 -14.8266 -14.2687 -13.9544 -13.9329 -13.8797 -13.7902 -13.6917 -13.5777 -13.3891 -0.9828 -0.1171 0.3307 0.6153 0.9806 1.1982 1.5874 2.3362 2.4145 3.2965 3.6066 4.0483 4.2869 4.8411 5.1596 5.5769 6.0726 6.4643 7.4981 17.0872 17.4459 18.2860 19.1391 19.6796 19.7432 20.0939 20.2749 20.3097 20.7441 21.1673 21.3192 21.7984 22.1231 22.2283 22.7662 22.8600 23.1554 23.3104 23.5391 23.5692 24.2416 24.8169 25.3030 25.5054 25.8765 26.4031 26.9935 27.5162 27.7091 28.1005 28.2736 28.3320 28.7448 29.0218 29.3733 29.6580 30.0154 30.4159 30.9197 31.4486 32.2836 33.2529 34.2030 34.5046 34.8538 42.5659 43.2319 43.4220 43.7410 44.2549 44.3804 44.4642 44.5821 44.6931 44.7884 44.8352 44.8775 44.9307 44.9351 45.0239 45.0863 45.1362 45.1747 45.2062 45.2411 45.4670 45.5423 45.9657 46.3133 46.8598 47.2054 47.7228 48.6152 48.9295 49.7430 49.8446 50.1292 50.2612 50.6916 50.9600 61.9780 62.6635 63.6185 64.7340 65.1050 65.6582 65.6983 66.4918 67.1638 68.6277 69.0612 69.5055 69.8760 70.2812 71.8810 72.0819 72.4273 74.9249 76.9670 682.8343 683.7995 685.2592 688.0166 689.0238 689.9360 691.4815 692.0487 694.6965 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 -0.830924 0.454120 0.452914 0.480405 0.452583 0.454121 -0.878086 0.483508 -0.889054 0.503736 0.449868 0.464670 -0.869127 0.459474 -0.870686 0.458176 -0.844118 0.447883 -0.898755 0.484666 0.507147 -0.881261 0.455617 0.470149 -0.894093 0.452851 0.475817 0.448401 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 8.8309 0.5459 0.5471 0.5196 0.5474 0.5459 8.8781 0.5165 8.8891 0.4963 0.5501 0.5353 8.8691 0.5405 8.8707 0.5418 8.8441 0.5521 8.8988 0.5153 0.4929 8.8813 0.5444 0.5299 8.8941 0.5471 0.5242 0.5516 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 -0.8309 0.4541 0.4529 0.4804 0.4526 0.4541 -0.8781 0.4835 -0.8891 0.5037 0.4499 0.4647 -0.8691 0.4595 -0.8707 0.4582 -0.8441 0.4479 -0.8988 0.4847 0.5071 -0.8813 0.4556 0.4701 -0.8941 0.4529 0.4758 0.4484 1.7085 0.7763 0.7774 0.7951 0.7795 0.8045 1.6817 0.7890 1.6928 0.7584 0.7808 0.8015 1.6914 0.8034 1.6768 0.8053 1.7123 0.7867 1.6751 0.7893 0.7690 1.6969 0.7772 0.8001 1.6857 0.7795 0.7977 0.7830 1.7085 0.7763 0.7774 0.7951 0.7795 0.8045 1.6817 0.7890 1.6928 0.7584 0.7808 0.8015 1.6914 0.8034 1.6768 0.8053 1.7123 0.7867 1.6751 0.7893 0.7690 1.6969 0.7772 0.8001 1.6857 0.7795 0.7977 0.7830 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7757 0.7766 0.1453 0.6292 0.1645 0.7776 0.7180 0.6410 0.7785 0.2320 0.3141 0.6920 0.4430 0.1072 0.6964 0.1063 0.1047 0.6935 0.7809 0.7762 0.1869 0.6385 0.5326 0.1469 0.7746 0.6380 0.1569 0.7765 0.6080 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009862405 -686.862749392505 -0.83324 -0.57263 -1.40587 -0.35578 0.23031 -0.12547 0.07443 0.33610 0.41053 1.46995 3.73632 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1761,2.8532,1.1165;-4.9131,3.2513,.6482;-4.0255,3.3918,1.8962;1.2773,.8752,1.0253;2.5395,-3.2438,.0834;3.2258,-1.1067,-1.3624;-3.6622,.2348,.9593;-3.8596,1.1969,1.0213;.4157,1.2148,.6678;-.5312,.3207,.8683;-4.2287,-.2119,1.5929;.5473,1.2913,-.2958;2.2836,-2.3331,-.0803;1.3752,-2.3479,-.4262;2.6864,.0403,1.3509;2.593,-.888,1.0772;3.3165,-.2511,-1.8075;3.8369,.2903,-1.2072;-1.2702,-.4981,.9392;-1.1005,-1.0873,.1648;-2.2512,-.181,.9549;-.2755,-1.7404,-1.2163;-.7371,-2.2925,-1.8529;.049,-.939,-1.6943;.8405,.5431,-2.0396;.6715,1.0335,-2.8483;1.8128,.3173,-2.0282;3.0544,.0445,2.237; 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 588.8570625132 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 2.252e-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 0.016 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1761,2.8532,1.1165;-4.9131,3.2513,.6482;-4.0255,3.3918,1.8962;1.2773,.8752,1.0253;2.5395,-3.2438,.0834;3.2258,-1.1067,-1.3624;-3.6622,.2348,.9593;-3.8596,1.1969,1.0213;.4157,1.2148,.6678;-.5312,.3207,.8683;-4.2287,-.2119,1.5929;.5473,1.2913,-.2958;2.2836,-2.3331,-.0803;1.3752,-2.3479,-.4262;2.6864,.0403,1.3509;2.593,-.888,1.0772;3.3165,-.2511,-1.8075;3.8369,.2903,-1.2072;-1.2702,-.4981,.9392;-1.1005,-1.0873,.1648;-2.2512,-.181,.9549;-.2755,-1.7404,-1.2163;-.7371,-2.2925,-1.8529;.049,-.939,-1.6943;.8405,.5431,-2.0396;.6715,1.0335,-2.8483;1.8128,.3173,-2.0282;3.0544,.0445,2.237; -686.92790332 588.85706251 -1275.78496584 -2107.70955926 831.92459342 -1369.65585923 682.72795591 2.00615171 44.999971520924 44.999971520924 89.999943041848 -45.140341869111 -4.023847429425 -49.164189298536 0 1 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62.6700 63.6279 64.7401 65.1043 65.6626 65.7103 66.4939 67.1984 68.6155 69.0559 69.4926 69.8861 70.2842 71.8959 72.0926 72.4567 74.9056 76.9737 682.8356 683.7988 685.2656 688.0277 689.0321 689.9459 691.4965 692.0492 694.6957 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 -0.830963 0.454120 0.452910 0.480451 0.452666 0.454182 -0.878098 0.483518 -0.889042 0.503628 0.449872 0.464245 -0.869266 0.459623 -0.870785 0.458308 -0.844090 0.447823 -0.898750 0.484830 0.507199 -0.881561 0.455714 0.470563 -0.894236 0.452895 0.475700 0.448543 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 8.8310 0.5459 0.5471 0.5195 0.5473 0.5458 8.8781 0.5165 8.8890 0.4964 0.5501 0.5358 8.8693 0.5404 8.8708 0.5417 8.8441 0.5522 8.8987 0.5152 0.4928 8.8816 0.5443 0.5294 8.8942 0.5471 0.5243 0.5515 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 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0.7176 0.6411 0.7785 0.2318 0.3137 0.6929 0.4438 0.1066 0.6959 0.1064 0.1050 0.6933 0.7808 0.7763 0.1872 0.6377 0.5327 0.1476 0.7744 0.6370 0.1574 0.7765 0.6077 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009866281 -686.862759165965 -0.82633 -0.57140 -1.39773 -0.34677 0.22611 -0.12066 0.07155 0.33575 0.40730 1.46086 3.71320 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1771,2.8536,1.1133;-4.9156,3.2488,.6449;-4.0268,3.3946,1.8914;1.2801,.8735,1.0261;2.5385,-3.2424,.0805;3.2248,-1.1034,-1.3601;-3.6586,.2353,.9618;-3.8569,1.1975,1.021;.4184,1.214,.6692;-.5294,.3194,.8683;-4.2246,-.2099,1.5967;.549,1.2919,-.2942;2.2831,-2.3317,-.084;1.3727,-2.3459,-.4248;2.687,.0374,1.3536;2.5915,-.8906,1.0795;3.3148,-.248,-1.8058;3.8347,.2943,-1.2058;-1.2672,-.4998,.9396;-1.0979,-1.0883,.1643;-2.248,-.1822,.9563;-.2759,-1.7403,-1.2174;-.7385,-2.2922,-1.8535;.046,-.9372,-1.6948;.8385,.5418,-2.0417;.6687,1.0315,-2.8506;1.8108,.3161,-2.0308;3.0522,.0406,2.2409; 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 588.9269883426 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 2.252e-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 0.022 sec Total time needed 0.029 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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0.7775 0.7172 0.6411 0.7785 0.2317 0.3133 0.6935 0.4443 0.1060 0.6957 0.1065 0.1051 0.6933 0.7807 0.7764 0.1873 0.6373 0.5327 0.1481 0.7744 0.6364 0.1579 0.7765 0.6076 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 23 24 24 25 24 26 -0.009868725 -686.862763565196 -0.83768 -0.56943 -1.40711 -0.34359 0.22389 -0.11970 0.07470 0.33596 0.41066 1.47069 3.73819 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:9,19,10;1;13;17;7;15;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3H2HHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.1771,2.8536,1.1133;-4.9156,3.2488,.6449;-4.0268,3.3946,1.8914;1.2801,.8735,1.0261;2.5385,-3.2424,.0805;3.2248,-1.1034,-1.3601;-3.6586,.2353,.9618;-3.8569,1.1975,1.021;.4184,1.214,.6692;-.5294,.3194,.8683;-4.2246,-.2099,1.5967;.549,1.2919,-.2942;2.2831,-2.3317,-.084;1.3727,-2.3459,-.4248;2.687,.0374,1.3536;2.5915,-.8906,1.0795;3.3148,-.248,-1.8058;3.8347,.2943,-1.2058;-1.2672,-.4998,.9396;-1.0979,-1.0883,.1643;-2.248,-.1822,.9563;-.2759,-1.7403,-1.2174;-.7385,-2.2922,-1.8535;.046,-.9372,-1.6948;.8385,.5418,-2.0417;.6687,1.0315,-2.8506;1.8108,.3161,-2.0308;3.0522,.0406,2.2409; 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 588.9269883426 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 2.252e-02 Time for diagonalization 0.018 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 0.035 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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