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:-.4256,-2.3416,1.9027;-1.0585,-2.3547,1.1676;-.5008,-3.1829,2.3573;2.8477,1.2879,.8273;-2.3448,1.0172,.9657;-2.6769,-2.2724,-.814;-4.2113,2.1749,-1.2159;-5.1395,2.1951,-.9726;1.9302,.915,.9509;1.939,-.1675,.9513;-4.0286,3.0017,-1.6669;1.3092,1.1917,.1764;-2.2787,.8202,.0273;-3.0029,1.3202,-.4157;4.3483,1.8499,.5931;4.5124,2.793,.6711;-1.902,-1.8208,-.4715;-2.1606,-.8882,-.3026;1.8476,-1.5183,.8131;1.0771,-1.8753,1.3244;1.6316,-1.692,-.1195;.525,-1.4099,-1.7184;-.3619,-1.6984,-1.4286;.7017,-1.8308,-2.5628;.3458,1.3237,-.9613;-.5722,1.3065,-.6389;.4438,.5084,-1.4829;5.0804,1.4094,1.0318; 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 581.8830606652 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 0.036 sec Total time needed 0.043 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:-.4256,-2.3416,1.9027;-1.0585,-2.3547,1.1676;-.5008,-3.1829,2.3573;2.8477,1.2879,.8273;-2.3448,1.0172,.9657;-2.6769,-2.2724,-.814;-4.2113,2.1749,-1.2159;-5.1395,2.1951,-.9726;1.9302,.915,.9509;1.939,-.1675,.9513;-4.0286,3.0017,-1.6669;1.3092,1.1917,.1764;-2.2787,.8202,.0273;-3.0029,1.3202,-.4157;4.3483,1.8499,.5931;4.5124,2.793,.6711;-1.902,-1.8208,-.4715;-2.1606,-.8882,-.3026;1.8476,-1.5183,.8131;1.0771,-1.8753,1.3244;1.6316,-1.692,-.1195;.525,-1.4099,-1.7184;-.3619,-1.6984,-1.4286;.7017,-1.8308,-2.5628;.3458,1.3237,-.9613;-.5722,1.3065,-.6389;.4438,.5084,-1.4829;5.0804,1.4094,1.0318; -686.92715222 581.88306067 -1268.81021289 -2094.11413794 825.30392506 -1369.67636290 682.74921068 2.00611929 44.999969401371 44.999969401371 89.999938802742 -45.141968476311 -4.021783568468 -49.163752044779 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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-19.4761 -19.3884 -19.3204 -17.1647 -16.8032 -16.4204 -16.0096 -15.9073 -15.6347 -15.2736 -15.1378 -14.6525 -14.0650 -14.0199 -13.9639 -13.9197 -13.6522 -13.4255 -13.3767 -13.2142 -0.8296 -0.1415 0.0226 0.7357 0.8839 1.2026 2.2080 2.2754 2.3653 2.9194 3.7232 4.2657 4.4995 4.8248 5.3229 5.8161 6.0848 6.8712 7.4363 17.4268 17.9167 18.7226 19.3072 19.7293 19.9058 20.1675 20.4387 20.7409 20.9059 21.2447 21.4691 21.8919 22.4590 22.5544 22.6701 22.8458 23.1340 23.3449 23.7432 23.7581 24.2912 25.2195 25.4235 25.5400 25.9439 26.3342 26.7071 27.0566 27.8930 28.0664 28.2225 28.5345 28.7793 28.9201 29.2562 29.3771 29.6792 30.6830 31.2347 31.4951 33.3507 33.5653 34.1937 34.4839 35.6095 42.0129 43.7015 43.9674 44.2771 44.4634 44.5822 44.6358 44.7022 44.7669 44.7746 44.8058 44.8636 44.9208 45.0266 45.0537 45.1398 45.2415 45.2791 45.3492 45.3891 45.4980 45.5580 45.8105 46.4829 46.7662 47.3935 47.4412 48.3933 48.9147 49.6247 50.0434 50.4432 50.6806 50.9101 51.3910 61.7629 61.8421 63.8163 64.2950 65.2115 65.2993 65.5851 66.3713 68.8247 68.9220 69.2750 69.9993 70.3795 70.5074 70.9439 72.1460 72.3234 74.0134 77.1149 682.1839 684.4412 685.6362 687.7848 688.9839 689.5374 691.4640 691.8972 695.0227 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 -0.860065 0.451146 0.443731 0.498509 0.450003 0.448688 -0.833460 0.455007 -0.899554 0.501487 0.456101 0.492831 -0.882434 0.484530 -0.824816 0.458358 -0.877758 0.471591 -0.891026 0.478278 0.456863 -0.875462 0.459987 0.448511 -0.881159 0.456664 0.454910 0.458541 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 8.8601 0.5489 0.5563 0.5015 0.5500 0.5513 8.8335 0.5450 8.8996 0.4985 0.5439 0.5072 8.8824 0.5155 8.8248 0.5416 8.8778 0.5284 8.8910 0.5217 0.5431 8.8755 0.5400 0.5515 8.8812 0.5433 0.5451 0.5415 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 -0.8601 0.4511 0.4437 0.4985 0.4500 0.4487 -0.8335 0.4550 -0.8996 0.5015 0.4561 0.4928 -0.8824 0.4845 -0.8248 0.4584 -0.8778 0.4716 -0.8910 0.4783 0.4569 -0.8755 0.4600 0.4485 -0.8812 0.4567 0.4549 0.4585 1.6797 0.8098 0.7863 0.7797 0.7800 0.7825 1.7079 0.7758 1.6776 0.7651 0.7747 0.7836 1.6996 0.7877 1.7289 0.7726 1.6912 0.7963 1.6860 0.7970 0.8066 1.6874 0.8061 0.7832 1.6879 0.8082 0.8092 0.7724 1.6797 0.8098 0.7863 0.7797 0.7800 0.7825 1.7079 0.7758 1.6776 0.7651 0.7747 0.7836 1.6996 0.7877 1.7289 0.7726 1.6912 0.7963 1.6860 0.7970 0.8066 1.6874 0.8061 0.7832 1.6879 0.8082 0.8092 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 0.7060 0.7852 0.1639 0.1011 0.6010 0.1744 0.7781 0.7807 0.7749 0.7740 0.1480 0.4712 0.5429 0.2922 0.2383 0.6372 0.1397 0.1087 0.7718 0.7716 0.6535 0.1243 0.6323 0.7067 0.6771 0.7805 0.1031 0.6987 0.7047 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009485471 -686.863105393142 -2.21909 0.83874 -1.38035 0.06934 0.55179 0.62113 -0.63094 0.30145 -0.32949 1.54910 3.93750 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:-.4241,-2.3438,1.9036;-1.0595,-2.3546,1.1705;-.5001,-3.185,2.3581;2.8478,1.2872,.8285;-2.3433,1.0184,.9658;-2.6771,-2.2741,-.8124;-4.2119,2.1768,-1.2137;-5.1412,2.1957,-.975;1.9301,.9138,.9503;1.9397,-.1681,.9506;-4.0311,3.0009,-1.6715;1.311,1.1901,.1741;-2.2786,.8209,.0273;-3.0028,1.3219,-.4149;4.3477,1.8505,.5934;4.5114,2.7935,.6736;-1.902,-1.8227,-.4697;-2.1598,-.8893,-.3024;1.8481,-1.5185,.8134;1.0775,-1.8755,1.3248;1.6328,-1.6927,-.1189;.527,-1.4133,-1.7167;-.3668,-1.6891,-1.4354;.7027,-1.8306,-2.5631;.3461,1.324,-.9612;-.5717,1.3077,-.6378;.4427,.5085,-1.483;5.0806,1.4092,1.0303; 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 581.7987932151 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 2.395e-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 0.020 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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:-.4241,-2.3438,1.9036;-1.0595,-2.3546,1.1705;-.5001,-3.185,2.3581;2.8478,1.2872,.8285;-2.3433,1.0184,.9658;-2.6771,-2.2741,-.8124;-4.2119,2.1768,-1.2137;-5.1412,2.1957,-.975;1.9301,.9138,.9503;1.9397,-.1681,.9506;-4.0311,3.0009,-1.6715;1.311,1.1901,.1741;-2.2786,.8209,.0273;-3.0028,1.3219,-.4149;4.3477,1.8505,.5934;4.5114,2.7935,.6736;-1.902,-1.8227,-.4697;-2.1598,-.8893,-.3024;1.8481,-1.5185,.8134;1.0775,-1.8755,1.3248;1.6328,-1.6927,-.1189;.527,-1.4133,-1.7167;-.3668,-1.6891,-1.4354;.7027,-1.8306,-2.5631;.3461,1.324,-.9612;-.5717,1.3077,-.6378;.4427,.5085,-1.483;5.0806,1.4092,1.0303; -686.92713094 581.79879322 -1268.72592415 -2093.94806024 825.22213609 -1369.67454518 682.74741424 2.00612191 44.999970501133 44.999970501133 89.999941002266 -45.141732144269 -4.021738507446 -49.163470651715 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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65.2008 65.2824 65.6068 66.3602 68.8145 68.9195 69.2840 70.0048 70.3755 70.4870 70.8906 72.1414 72.3412 74.0205 77.1597 682.1806 684.4411 685.6339 687.7813 688.9864 689.5240 691.4549 691.9060 695.0351 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 -0.860205 0.451297 0.443744 0.498460 0.450047 0.448676 -0.833652 0.455063 -0.899562 0.501472 0.456077 0.492871 -0.882475 0.484621 -0.824804 0.458372 -0.877359 0.471337 -0.891341 0.478428 0.457273 -0.875315 0.459720 0.448459 -0.880834 0.456657 0.454421 0.458553 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 8.8602 0.5487 0.5563 0.5015 0.5500 0.5513 8.8337 0.5449 8.8996 0.4985 0.5439 0.5071 8.8825 0.5154 8.8248 0.5416 8.8774 0.5287 8.8913 0.5216 0.5427 8.8753 0.5403 0.5515 8.8808 0.5433 0.5456 0.5414 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7741 0.1477 0.4711 0.5430 0.2923 0.2381 0.6374 0.1394 0.1089 0.7718 0.7716 0.6539 0.1245 0.6322 0.7065 0.6772 0.7805 0.1032 0.6986 0.7051 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009481928 -686.863109435650 -2.22695 0.84007 -1.38688 0.08306 0.54871 0.63176 -0.64804 0.30387 -0.34417 1.56238 3.97125 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:-.4237,-2.3444,1.904;-1.0581,-2.3558,1.1701;-.4993,-3.1857,2.3584;2.8479,1.2868,.8278;-2.3425,1.0196,.9657;-2.6776,-2.274,-.8117;-4.2124,2.1781,-1.2127;-5.1422,2.1961,-.9763;1.9303,.9131,.9504;1.9396,-.1687,.9502;-4.0327,3.0006,-1.6741;1.3102,1.1901,.1752;-2.2782,.8221,.0271;-3.0029,1.3229,-.4146;4.3475,1.8508,.5935;4.5109,2.7937,.6755;-1.9023,-1.822,-.4702;-2.161,-.8894,-.3007;1.8479,-1.5189,.8126;1.0779,-1.8763,1.3248;1.6319,-1.6932,-.1195;.5257,-1.4107,-1.7187;-.3633,-1.695,-1.4316;.7025,-1.8309,-2.5635;.3465,1.3251,-.9609;-.5715,1.3086,-.6381;.4436,.5104,-1.4836;5.0807,1.4089,1.0294; 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 581.7547855749 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 2.394e-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 0.046 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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64.2864 65.2055 65.2831 65.5912 66.3552 68.8140 68.9191 69.2704 69.9985 70.3814 70.4970 70.9018 72.1428 72.3288 74.0287 77.1674 682.1829 684.4390 685.6313 687.7796 688.9779 689.5237 691.4506 691.9021 695.0354 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 -0.860068 0.451133 0.443782 0.498493 0.449965 0.448666 -0.833755 0.455048 -0.899613 0.501543 0.456081 0.492844 -0.882403 0.484671 -0.824798 0.458384 -0.877497 0.471379 -0.891215 0.478379 0.456961 -0.875364 0.459852 0.448463 -0.880943 0.456723 0.454743 0.458548 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 8.8601 0.5489 0.5562 0.5015 0.5500 0.5513 8.8338 0.5450 8.8996 0.4985 0.5439 0.5072 8.8824 0.5153 8.8248 0.5416 8.8775 0.5286 8.8912 0.5216 0.5430 8.8754 0.5401 0.5515 8.8809 0.5433 0.5453 0.5415 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 -0.8601 0.4511 0.4438 0.4985 0.4500 0.4487 -0.8338 0.4550 -0.8996 0.5015 0.4561 0.4928 -0.8824 0.4847 -0.8248 0.4584 -0.8775 0.4714 -0.8912 0.4784 0.4570 -0.8754 0.4599 0.4485 -0.8809 0.4567 0.4547 0.4585 1.6796 0.8098 0.7863 0.7797 0.7800 0.7825 1.7074 0.7758 1.6774 0.7651 0.7748 0.7835 1.6997 0.7875 1.7290 0.7726 1.6914 0.7964 1.6857 0.7969 0.8065 1.6873 0.8063 0.7832 1.6880 0.8081 0.8093 0.7724 1.6796 0.8098 0.7863 0.7797 0.7800 0.7825 1.7074 0.7758 1.6774 0.7651 0.7748 0.7835 1.6997 0.7875 1.7290 0.7726 1.6914 0.7964 1.6857 0.7969 0.8065 1.6873 0.8063 0.7832 1.6880 0.8081 0.8093 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 0.7062 0.7851 0.1639 0.1010 0.6009 0.1745 0.7781 0.7807 0.7749 0.7741 0.1476 0.4713 0.5428 0.2921 0.2384 0.6375 0.1393 0.1089 0.7718 0.7716 0.6540 0.1242 0.6322 0.7067 0.6774 0.7805 0.1029 0.6985 0.7051 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009479898 -686.863117619757 -2.22425 0.84044 -1.38381 0.06875 0.55038 0.61913 -0.64398 0.30298 -0.34100 1.55388 3.94965 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:-.4226,-2.3456,1.9047;-1.0569,-2.3573,1.1709;-.4979,-3.187,2.3591;2.8479,1.2863,.8272;-2.3422,1.0217,.9657;-2.6775,-2.2741,-.81;-4.2131,2.1791,-1.2127;-5.1433,2.1965,-.9773;1.9304,.9127,.9504;1.9392,-.1692,.9505;-4.0343,3.0001,-1.6766;1.3094,1.1903,.1761;-2.2779,.8235,.0274;-3.0025,1.324,-.4146;4.3471,1.8513,.5938;4.51,2.794,.6782;-1.9027,-1.8216,-.4682;-2.1611,-.8885,-.3025;1.8482,-1.5199,.8122;1.0787,-1.8781,1.3244;1.6321,-1.6941,-.12;.5254,-1.4108,-1.7189;-.3633,-1.6957,-1.4313;.7019,-1.8306,-2.5638;.3469,1.3257,-.9609;-.5715,1.3092,-.6389;.4441,.5114,-1.4841;5.0808,1.4087,1.028; 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 581.6908755112 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 0.023 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 0.112 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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0.1474 0.4713 0.5427 0.2920 0.2384 0.6377 0.1391 0.1089 0.7718 0.7716 0.6543 0.1241 0.6322 0.7067 0.6776 0.7805 0.1027 0.6984 0.7052 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009477277 -686.863119192630 -2.22533 0.84155 -1.38378 0.06595 0.55066 0.61661 -0.65053 0.30399 -0.34655 1.55408 3.95016 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:-.4226,-2.3456,1.9047;-1.0569,-2.3573,1.1709;-.4979,-3.187,2.3591;2.8479,1.2863,.8272;-2.3422,1.0217,.9657;-2.6775,-2.2741,-.81;-4.2131,2.1791,-1.2127;-5.1433,2.1965,-.9773;1.9304,.9127,.9504;1.9392,-.1692,.9505;-4.0343,3.0001,-1.6766;1.3094,1.1903,.1761;-2.2779,.8235,.0274;-3.0025,1.324,-.4146;4.3471,1.8513,.5938;4.51,2.794,.6782;-1.9027,-1.8216,-.4682;-2.1611,-.8885,-.3025;1.8482,-1.5199,.8122;1.0787,-1.8781,1.3244;1.6321,-1.6941,-.12;.5254,-1.4108,-1.7189;-.3633,-1.6957,-1.4313;.7019,-1.8306,-2.5638;.3469,1.3257,-.9609;-.5715,1.3092,-.6389;.4441,.5114,-1.4841;5.0808,1.4087,1.028; 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 581.6908755112 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 0.022 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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