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:-2.8794,-.5817,-.8063;-2.8025,-.0694,.0102;-3.7157,-.3367,-1.2103;2.2398,2.4437,.4574;-.3372,-2.6567,.2313;-2.5374,-2.2912,-.0195;-2.0747,-.2539,2.0034;-2.1502,-1.2186,1.9938;1.355,2.0947,.1539;1.0706,1.2578,.7071;-2.4811,.0477,2.8201;1.3653,1.8573,-.8767;.5159,-2.2688,-.0469;1.1669,-2.9748,-.0399;3.658,3.0576,.9068;3.7301,3.9998,1.0805;-2.0803,-2.8256,.6526;-2.5296,-3.6733,.6999;.6671,.0806,1.4341;-.2558,.0921,1.7449;.7671,-.7615,.9483;-.2794,-.6259,-2.2636;.0941,-1.3078,-1.685;-1.1832,-.4947,-1.9474;1.325,1.4067,-2.2012;1.1613,2.0411,-2.9031;.69,.6418,-2.3117;4.23,2.617,1.5421; 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 591.3959442537 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 2.324e-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 0.025 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 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:-2.8794,-.5817,-.8063;-2.8025,-.0694,.0102;-3.7157,-.3367,-1.2103;2.2398,2.4437,.4574;-.3372,-2.6567,.2313;-2.5374,-2.2912,-.0195;-2.0747,-.2539,2.0034;-2.1502,-1.2186,1.9938;1.355,2.0947,.1539;1.0706,1.2578,.7071;-2.4811,.0477,2.8201;1.3653,1.8573,-.8767;.5159,-2.2688,-.0469;1.1669,-2.9748,-.0399;3.658,3.0576,.9068;3.7301,3.9998,1.0805;-2.0803,-2.8256,.6526;-2.5296,-3.6733,.6999;.6671,.0806,1.4341;-.2558,.0921,1.7449;.7671,-.7615,.9483;-.2794,-.6259,-2.2636;.0941,-1.3078,-1.685;-1.1832,-.4947,-1.9474;1.325,1.4067,-2.2012;1.1613,2.0411,-2.9031;.69,.6418,-2.3117;4.23,2.617,1.5421; -686.92758692 591.39594425 -1278.32353117 -2112.89767847 834.57414730 -1369.65598041 682.72839349 2.00615061 44.999948359372 44.999948359372 89.999896718744 -45.140221770551 -4.020954614528 -49.161176385079 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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-19.6623 -19.5354 -19.0511 -17.1313 -16.8393 -16.4712 -16.1079 -16.0149 -15.9230 -15.2477 -15.0826 -14.6040 -14.2632 -14.1020 -14.0638 -14.0104 -13.7533 -13.6135 -13.4779 -13.0055 -1.1447 -0.1264 0.3399 0.4878 0.6985 1.0925 2.2525 2.3720 2.6382 3.0341 3.1599 3.7386 4.0569 4.5806 5.1649 5.4553 6.1708 7.1615 7.5891 17.6221 17.7762 18.4089 18.8546 19.6382 19.7296 20.0412 20.2736 20.5172 20.9373 21.5737 21.6628 22.0988 22.2907 22.4644 22.7717 22.9387 23.1966 23.6084 23.7546 24.3014 24.4252 24.6188 25.0481 25.4507 25.8601 26.0898 26.4407 26.6030 26.9576 27.9070 28.1072 28.4839 28.7666 29.1325 29.2165 29.6425 30.1533 30.5265 30.6450 31.8055 32.3241 33.6159 33.7787 34.3264 35.5345 42.9807 43.1350 43.7290 43.7794 44.3713 44.4708 44.5454 44.6126 44.6882 44.6921 44.7126 44.7834 44.7916 44.8745 44.9561 45.0850 45.1874 45.2961 45.3760 45.4100 45.7478 46.2501 46.5729 46.6905 46.9931 47.3979 47.5905 48.4427 49.4881 49.6452 50.1708 50.2644 50.6857 50.8255 51.3787 61.2558 61.7553 62.3054 63.2727 64.2166 65.0821 65.8227 66.5526 68.0572 68.7461 69.3693 69.7889 70.1794 70.6188 70.7566 71.2350 72.9949 75.4530 77.4841 682.9568 683.7544 685.0685 687.4692 687.9312 688.8864 691.2344 692.6856 694.9512 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 -0.851623 0.456274 0.454401 0.501134 0.464988 0.460714 -0.854465 0.454552 -0.904335 0.504305 0.454075 0.506375 -0.872864 0.452319 -0.826119 0.459543 -0.866647 0.454741 -0.903813 0.462506 0.464661 -0.879538 0.451938 0.445475 -0.883871 0.451711 0.484807 0.458757 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 8.8516 0.5437 0.5456 0.4989 0.5350 0.5393 8.8545 0.5454 8.9043 0.4957 0.5459 0.4936 8.8729 0.5477 8.8261 0.5405 8.8666 0.5453 8.9038 0.5375 0.5353 8.8795 0.5481 0.5545 8.8839 0.5483 0.5152 0.5412 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5190 0.4962 0.2468 0.2640 0.7770 0.1245 0.7706 0.7713 0.7761 0.6900 0.6780 0.7131 0.7322 0.1866 0.7762 0.5995 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009747018 -686.863356036918 -1.58440 0.78166 -0.80274 -0.79679 0.88964 0.09285 1.31937 0.00755 1.32692 1.55361 3.94897 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:-2.8811,-.5827,-.8053;-2.8034,-.0684,.0101;-3.7169,-.3374,-1.21;2.2406,2.4429,.4554;-.3371,-2.6578,.2302;-2.535,-2.2922,-.0217;-2.0754,-.2533,2.0014;-2.1508,-1.2179,1.9951;1.354,2.0953,.1555;1.0714,1.2571,.7083;-2.481,.0507,2.8175;1.3557,1.8617,-.8761;.5167,-2.2699,-.0457;1.167,-2.9764,-.0412;3.6578,3.0583,.9074;3.7303,3.9995,1.0841;-2.08,-2.825,.6535;-2.5284,-3.6731,.6998;.6678,.0796,1.4342;-.2556,.0914,1.7435;.7681,-.7618,.9476;-.2797,-.6245,-2.2612;.0929,-1.3076,-1.6832;-1.1831,-.492,-1.945;1.326,1.4078,-2.2006;1.1613,2.0395,-2.9043;.6965,.638,-2.3123;4.2311,2.6152,1.5377; 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 591.4053636069 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 2.328e-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 0.045 sec Total time needed 0.084 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:-2.8811,-.5827,-.8053;-2.8034,-.0684,.0101;-3.7169,-.3374,-1.21;2.2406,2.4429,.4554;-.3371,-2.6578,.2302;-2.535,-2.2922,-.0217;-2.0754,-.2533,2.0014;-2.1508,-1.2179,1.9951;1.354,2.0953,.1555;1.0714,1.2571,.7083;-2.481,.0507,2.8175;1.3557,1.8617,-.8761;.5167,-2.2699,-.0457;1.167,-2.9764,-.0412;3.6578,3.0583,.9074;3.7303,3.9995,1.0841;-2.08,-2.825,.6535;-2.5284,-3.6731,.6998;.6678,.0796,1.4342;-.2556,.0914,1.7435;.7681,-.7618,.9476;-.2797,-.6245,-2.2612;.0929,-1.3076,-1.6832;-1.1831,-.492,-1.945;1.326,1.4078,-2.2006;1.1613,2.0395,-2.9043;.6965,.638,-2.3123;4.2311,2.6152,1.5377; -686.92758275 591.40536361 -1278.33294636 -2112.91591512 834.58296876 -1369.65837685 682.73079410 2.00614706 44.999949582063 44.999949582063 89.999899164126 -45.140593810097 -4.020978130238 -49.161571940334 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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65.0793 65.8239 66.5511 68.0604 68.7866 69.3740 69.7955 70.1731 70.6227 70.7398 71.2473 72.9730 75.4412 77.4451 682.9586 683.7523 685.0659 687.4676 687.9273 688.8851 691.2260 692.6728 694.9381 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 -0.851740 0.456362 0.454385 0.501377 0.464904 0.460772 -0.854411 0.454747 -0.904458 0.504355 0.454030 0.506178 -0.872953 0.452356 -0.826429 0.459661 -0.866576 0.454636 -0.903729 0.462447 0.464831 -0.879760 0.451821 0.445516 -0.883766 0.451697 0.484933 0.458817 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 8.8517 0.5436 0.5456 0.4986 0.5351 0.5392 8.8544 0.5453 8.9045 0.4956 0.5460 0.4938 8.8730 0.5476 8.8264 0.5403 8.8666 0.5454 8.9037 0.5376 0.5352 8.8798 0.5482 0.5545 8.8838 0.5483 0.5151 0.5412 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 -0.8517 0.4564 0.4544 0.5014 0.4649 0.4608 -0.8544 0.4547 -0.9045 0.5044 0.4540 0.5062 -0.8730 0.4524 -0.8264 0.4597 -0.8666 0.4546 -0.9037 0.4624 0.4648 -0.8798 0.4518 0.4455 -0.8838 0.4517 0.4849 0.4588 1.7087 0.7967 0.7773 0.7759 0.8014 0.7997 1.7042 0.7988 1.6706 0.7687 0.7779 0.7649 1.6997 0.7796 1.7265 0.7715 1.6945 0.7781 1.6622 0.8047 0.8052 1.6706 0.8096 0.8119 1.6753 0.7804 0.7889 0.7724 1.7087 0.7967 0.7773 0.7759 0.8014 0.7997 1.7042 0.7988 1.6706 0.7687 0.7779 0.7649 1.6997 0.7796 1.7265 0.7715 1.6945 0.7781 1.6622 0.8047 0.8052 1.6706 0.8096 0.8119 1.6753 0.7804 0.7889 0.7724 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7273 0.7761 0.1044 0.5977 0.1737 0.6707 0.1270 0.6939 0.7242 0.7763 0.1137 0.5187 0.4962 0.2469 0.2643 0.7769 0.1244 0.7705 0.7713 0.7762 0.6901 0.6780 0.7130 0.7321 0.1862 0.7762 0.5998 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009747560 -686.863357680272 -1.58133 0.78084 -0.80049 -0.80189 0.89015 0.08826 1.30270 0.01072 1.31341 1.54066 3.91604 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:-2.8821,-.5829,-.8057;-2.8058,-.0701,.0108;-3.7185,-.3391,-1.2101;2.2361,2.4473,.46;-.3354,-2.6587,.2323;-2.5349,-2.2916,-.0212;-2.0757,-.251,1.9991;-2.1527,-1.2155,1.9951;1.353,2.0954,.1546;1.0696,1.2574,.7081;-2.4813,.0555,2.814;1.3625,1.8589,-.8761;.5182,-2.2716,-.0455;1.1679,-2.9786,-.0427;3.6566,3.0592,.9081;3.7312,3.9991,1.0896;-2.0783,-2.8257,.6523;-2.5271,-3.6733,.6986;.6688,.0788,1.4333;-.2547,.0901,1.7421;.7702,-.7625,.9471;-.2798,-.6243,-2.2586;.0931,-1.3071,-1.6804;-1.1834,-.4921,-1.943;1.3259,1.4078,-2.2021;1.1602,2.0401,-2.9047;.6928,.6405,-2.3107;4.2332,2.6112,1.5304; 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 591.4168829390 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 2.329e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.044 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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64.2249 65.0911 65.8238 66.5674 68.0601 68.8192 69.3696 69.7894 70.1825 70.6263 70.7407 71.2429 72.9805 75.4274 77.4413 682.9631 683.7486 685.0695 687.4711 687.9283 688.8888 691.2299 692.6793 694.9369 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 -0.851775 0.456329 0.454382 0.501271 0.465017 0.460661 -0.854141 0.454677 -0.904516 0.504347 0.454112 0.506351 -0.873046 0.452361 -0.826439 0.459666 -0.866717 0.454620 -0.903596 0.462441 0.464932 -0.879803 0.451858 0.445567 -0.883849 0.451681 0.484799 0.458811 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 8.8518 0.5437 0.5456 0.4987 0.5350 0.5393 8.8541 0.5453 8.9045 0.4957 0.5459 0.4936 8.8730 0.5476 8.8264 0.5403 8.8667 0.5454 8.9036 0.5376 0.5351 8.8798 0.5481 0.5544 8.8838 0.5483 0.5152 0.5412 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 -0.8518 0.4563 0.4544 0.5013 0.4650 0.4607 -0.8541 0.4547 -0.9045 0.5043 0.4541 0.5064 -0.8730 0.4524 -0.8264 0.4597 -0.8667 0.4546 -0.9036 0.4624 0.4649 -0.8798 0.4519 0.4456 -0.8838 0.4517 0.4848 0.4588 1.7087 0.7968 0.7773 0.7761 0.8012 0.7999 1.7046 0.7988 1.6706 0.7687 0.7778 0.7647 1.6997 0.7796 1.7266 0.7715 1.6942 0.7781 1.6624 0.8046 0.8052 1.6705 0.8097 0.8118 1.6750 0.7804 0.7889 0.7724 1.7087 0.7968 0.7773 0.7761 0.8012 0.7999 1.7046 0.7988 1.6706 0.7687 0.7778 0.7647 1.6997 0.7796 1.7266 0.7715 1.6942 0.7781 1.6624 0.8046 0.8052 1.6705 0.8097 0.8118 1.6750 0.7804 0.7889 0.7724 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7271 0.7761 0.1046 0.5978 0.1738 0.6706 0.1270 0.6938 0.7245 0.7763 0.1136 0.5185 0.4963 0.2471 0.2640 0.7769 0.1244 0.7705 0.7713 0.7762 0.6901 0.6779 0.7129 0.7321 0.1863 0.7762 0.5997 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009747837 -686.863364320908 -1.58261 0.78100 -0.80162 -0.80212 0.89057 0.08844 1.31227 0.01236 1.32463 1.55083 3.94188 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:-2.8835,-.584,-.8058;-2.8075,-.0714,.011;-3.7201,-.3407,-1.2101;2.2363,2.4469,.4582;-.3343,-2.6597,.2327;-2.534,-2.2915,-.0211;-2.0765,-.2482,1.997;-2.1534,-1.2127,1.995;1.3525,2.0955,.155;1.0716,1.2558,.7076;-2.4819,.0601,2.8114;1.3595,1.8608,-.8759;.5194,-2.273,-.0454;1.1687,-2.9804,-.0439;3.6549,3.0607,.9097;3.7309,3.9995,1.0962;-2.077,-2.826,.6517;-2.5257,-3.6738,.6974;.6694,.0783,1.4325;-.2546,.0904,1.7399;.7716,-.7638,.9478;-.2798,-.6239,-2.2556;.093,-1.307,-1.6778;-1.1838,-.4921,-1.941;1.3256,1.4081,-2.2018;1.1606,2.0398,-2.9053;.6913,.6418,-2.3094;4.2365,2.6078,1.5246; 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 591.4443355296 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 2.329e-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 0.026 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 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0.7762 0.1135 0.5184 0.4965 0.2471 0.2640 0.7769 0.1243 0.7703 0.7712 0.7763 0.6901 0.6779 0.7127 0.7320 0.1863 0.7763 0.5998 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009748686 -686.863368871988 -1.57827 0.78029 -0.79798 -0.80669 0.89154 0.08484 1.30765 0.01476 1.32241 1.54684 3.93177 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:-2.8835,-.584,-.8058;-2.8075,-.0714,.011;-3.7201,-.3407,-1.2101;2.2363,2.4469,.4582;-.3343,-2.6597,.2327;-2.534,-2.2915,-.0211;-2.0765,-.2482,1.997;-2.1534,-1.2127,1.995;1.3525,2.0955,.155;1.0716,1.2558,.7076;-2.4819,.0601,2.8114;1.3595,1.8608,-.8759;.5194,-2.273,-.0454;1.1687,-2.9804,-.0439;3.6549,3.0607,.9097;3.7309,3.9995,1.0962;-2.077,-2.826,.6517;-2.5257,-3.6738,.6974;.6694,.0783,1.4325;-.2546,.0904,1.7399;.7716,-.7638,.9478;-.2798,-.6239,-2.2556;.093,-1.307,-1.6778;-1.1838,-.4921,-1.941;1.3256,1.4081,-2.2018;1.1606,2.0398,-2.9053;.6913,.6418,-2.3094;4.2365,2.6078,1.5246; 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 591.4443355296 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 2.329e-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 0.042 sec Total time needed 0.057 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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