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:.3096,-2.2218,-.5213;1.0561,-1.7364,-.8977;.3267,-2.0611,.4307;.6367,1.353,.6267;2.5565,-.4683,-2.5056;-3.3931,-2.6282,1.7385;2.9448,3.881,-.43;3.7302,4.1999,.02;-.3636,1.2078,.9477;-.4326,.3503,1.479;2.3731,4.6434,-.5409;-1.007,1.1561,.1513;2.5789,-.6313,-1.5583;3.4189,-1.0669,-1.3869;1.9694,1.4781,.2483;2.2586,.8554,-.4369;-2.9493,-1.8386,1.4219;-2.8853,-1.9116,.4523;-.546,-1.0878,2.0925;-.3321,-1.1751,3.025;-1.4784,-1.4187,1.9637;-2.1576,-1.6978,-1.2264;-1.2105,-1.9605,-1.068;-2.4699,-2.1875,-1.9914;-1.9124,.9783,-1.0357;-2.7605,1.4254,-.9782;-2.0953,.0296,-1.2226;2.3101,2.3724,.0218; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.2520636782 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 2.257e-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 0.083 sec Total time needed 0.128 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:.3096,-2.2218,-.5213;1.0561,-1.7364,-.8977;.3267,-2.0611,.4307;.6367,1.353,.6267;2.5565,-.4683,-2.5056;-3.3931,-2.6282,1.7385;2.9448,3.881,-.43;3.7302,4.1999,.02;-.3636,1.2078,.9477;-.4326,.3503,1.479;2.3731,4.6434,-.5409;-1.007,1.1561,.1513;2.5789,-.6313,-1.5583;3.4189,-1.0669,-1.3869;1.9694,1.4781,.2483;2.2586,.8554,-.4369;-2.9493,-1.8386,1.4219;-2.8853,-1.9116,.4523;-.546,-1.0878,2.0925;-.3321,-1.1751,3.025;-1.4784,-1.4187,1.9637;-2.1576,-1.6978,-1.2264;-1.2105,-1.9605,-1.068;-2.4699,-2.1875,-1.9914;-1.9124,.9783,-1.0357;-2.7605,1.4254,-.9782;-2.0953,.0296,-1.2226;2.3101,2.3724,.0218; -686.92756773 592.25206368 -1279.17963141 -2114.58556233 835.40593092 -1369.68087543 682.75330770 2.00611386 44.999939243443 44.999939243443 89.999878486886 -45.146169526736 -4.023431231073 -49.169600757809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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64.6810 65.4569 66.3734 66.7863 67.2638 68.2535 69.1163 69.2301 69.7202 70.1411 70.5777 72.2874 72.3487 72.6071 75.1985 77.0154 682.7468 684.2589 685.4647 686.6037 689.1340 691.3767 691.6516 692.2712 694.9322 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 -0.876334 0.448262 0.448110 0.509465 0.460205 0.445581 -0.827035 0.452673 -0.897315 0.494437 0.451453 0.496253 -0.825944 0.461492 -0.914857 0.460549 -0.864152 0.460105 -0.890959 0.455361 0.479322 -0.888941 0.477251 0.451799 -0.872588 0.451879 0.472133 0.481794 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 8.8763 0.5517 0.5519 0.4905 0.5398 0.5544 8.8270 0.5473 8.8973 0.5056 0.5485 0.5037 8.8259 0.5385 8.9149 0.5395 8.8642 0.5399 8.8910 0.5446 0.5207 8.8889 0.5227 0.5482 8.8726 0.5481 0.5279 0.5182 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 -0.8763 0.4483 0.4481 0.5095 0.4602 0.4456 -0.8270 0.4527 -0.8973 0.4944 0.4515 0.4963 -0.8259 0.4615 -0.9149 0.4605 -0.8642 0.4601 -0.8910 0.4554 0.4793 -0.8889 0.4773 0.4518 -0.8726 0.4519 0.4721 0.4818 1.6685 0.8123 0.8061 0.7599 0.7704 0.7852 1.7149 0.7773 1.6792 0.7845 0.7784 0.7814 1.7449 0.7692 1.6462 0.8034 1.6806 0.8040 1.6890 0.7773 0.7939 1.6918 0.7941 0.7804 1.6873 0.7794 0.7990 0.7940 1.6685 0.8123 0.8061 0.7599 0.7704 0.7852 1.7149 0.7773 1.6792 0.7845 0.7784 0.7814 1.7449 0.7692 1.6462 0.8034 1.6806 0.8040 1.6890 0.7773 0.7939 1.6918 0.7941 0.7804 1.6873 0.7794 0.7990 0.7940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7227 0.7347 0.1756 0.4948 0.2628 0.7700 0.7837 0.7770 0.7780 0.1492 0.5758 0.5484 0.2039 0.2291 0.7687 0.1030 0.6967 0.6414 0.6863 0.1842 0.1159 0.7736 0.6062 0.6153 0.7770 0.1463 0.7776 0.6490 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009713177 -686.864380009945 0.71841 0.25555 0.97397 -0.30775 0.62090 0.31315 -0.81881 0.13154 -0.68727 1.23248 3.13272 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:.3091,-2.2248,-.5226;1.0533,-1.7366,-.9;.3266,-2.0642,.4294;.6375,1.3575,.631;2.5581,-.4684,-2.5073;-3.3905,-2.6304,1.741;2.949,3.8812,-.434;3.729,4.1984,.0274;-.3639,1.2089,.9469;-.4342,.3512,1.4779;2.3753,4.6434,-.5418;-1.0054,1.1581,.1487;2.5774,-.6307,-1.5596;3.4178,-1.0656,-1.3859;1.969,1.4799,.2478;2.2559,.8563,-.4378;-2.9498,-1.8398,1.4235;-2.8846,-1.9148,.4543;-.5477,-1.086,2.0942;-.3337,-1.1721,3.0272;-1.4784,-1.4226,1.9642;-2.1543,-1.6968,-1.2296;-1.2117,-1.97,-1.0645;-2.47,-2.1868,-1.993;-1.9126,.9802,-1.0367;-2.7603,1.4277,-.9773;-2.0959,.0322,-1.224;2.3112,2.3737,.0201; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.0439274759 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 2.259e-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 0.180 sec Total time needed 0.324 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:.3091,-2.2248,-.5226;1.0533,-1.7366,-.9;.3266,-2.0642,.4294;.6375,1.3575,.631;2.5581,-.4684,-2.5073;-3.3905,-2.6304,1.741;2.949,3.8812,-.434;3.729,4.1984,.0274;-.3639,1.2089,.9469;-.4342,.3512,1.4779;2.3753,4.6434,-.5418;-1.0054,1.1581,.1487;2.5774,-.6307,-1.5596;3.4178,-1.0656,-1.3859;1.969,1.4799,.2478;2.2559,.8563,-.4378;-2.9498,-1.8398,1.4235;-2.8846,-1.9148,.4543;-.5477,-1.086,2.0942;-.3337,-1.1721,3.0272;-1.4784,-1.4226,1.9642;-2.1543,-1.6968,-1.2296;-1.2117,-1.97,-1.0645;-2.47,-2.1868,-1.993;-1.9126,.9802,-1.0367;-2.7603,1.4277,-.9773;-2.0959,.0322,-1.224;2.3112,2.3737,.0201; -686.92749028 592.04392748 -1278.97141776 -2114.17528462 835.20386687 -1369.67593629 682.74844601 2.00612091 44.999939784220 44.999939784220 89.999879568439 -45.145455440927 -4.023286916667 -49.168742357593 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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65.4516 66.3559 66.7959 67.2450 68.2414 69.0929 69.2434 69.7211 70.1358 70.5661 72.2551 72.3909 72.6049 75.2016 77.0311 682.7440 684.2503 685.4608 686.5931 689.1198 691.3686 691.6517 692.2606 694.9227 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 -0.876139 0.448487 0.447886 0.509812 0.460214 0.445606 -0.826537 0.452538 -0.897768 0.494563 0.451336 0.496442 -0.825886 0.461367 -0.915032 0.460565 -0.863396 0.459636 -0.891035 0.455263 0.479134 -0.889242 0.477439 0.451539 -0.872458 0.451812 0.472378 0.481475 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 8.8761 0.5515 0.5521 0.4902 0.5398 0.5544 8.8265 0.5475 8.8978 0.5054 0.5487 0.5036 8.8259 0.5386 8.9150 0.5394 8.8634 0.5404 8.8910 0.5447 0.5209 8.8892 0.5226 0.5485 8.8725 0.5482 0.5276 0.5185 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1496 0.5757 0.5481 0.2039 0.2292 0.7688 0.1030 0.6967 0.6414 0.6870 0.1844 0.1156 0.7737 0.6062 0.6153 0.7772 0.1459 0.7777 0.6493 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009704601 -686.864391509045 0.71244 0.25538 0.96782 -0.31871 0.62332 0.30462 -0.79600 0.12903 -0.66696 1.21421 3.08627 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.8399833369 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 2.259e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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:.3082,-2.23,-.5229;1.0511,-1.741,-.9015;.3262,-2.0679,.4289;.6373,1.357,.6282;2.5588,-.4682,-2.5084;-3.3867,-2.6363,1.7436;2.953,3.8815,-.4363;3.7279,4.1972,.0354;-.3635,1.2094,.9457;-.4344,.352,1.4776;2.3789,4.6438,-.5437;-1.007,1.1589,.149;2.5753,-.63,-1.5605;3.4159,-1.0642,-1.3848;1.9692,1.482,.2477;2.2561,.858,-.4377;-2.9495,-1.8438,1.4264;-2.887,-1.9169,.4571;-.5492,-1.0849,2.0951;-.3343,-1.1686,3.0283;-1.4812,-1.4188,1.9671;-2.1532,-1.6983,-1.2298;-1.2084,-1.9653,-1.0692;-2.4695,-2.1867,-1.9941;-1.9129,.9816,-1.0373;-2.7607,1.4288,-.977;-2.0951,.0338,-1.2255;2.3109,2.3758,.0182; -686.92741904 591.83998334 -1278.76740237 -2113.76616809 834.99876572 -1369.67279708 682.74537804 2.00612533 44.999946804664 44.999946804664 89.999893609327 -45.144992109592 -4.023174113109 -49.168166222701 0 1 2 3 4 5 6 7 8 9 10 11 12 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65.4206 66.3565 66.7979 67.2275 68.2327 69.0776 69.2292 69.7108 70.1216 70.5610 72.2422 72.3875 72.6460 75.1804 77.0368 682.7427 684.2477 685.4592 686.5803 689.0965 691.3628 691.6544 692.2526 694.9222 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 -0.875419 0.448218 0.447927 0.509728 0.460125 0.445747 -0.826098 0.452434 -0.897833 0.494453 0.451227 0.496399 -0.825789 0.461211 -0.914802 0.460433 -0.863400 0.459765 -0.890966 0.455107 0.479320 -0.889300 0.477176 0.451319 -0.872337 0.451966 0.472128 0.481261 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 8.8754 0.5518 0.5521 0.4903 0.5399 0.5543 8.8261 0.5476 8.8978 0.5055 0.5488 0.5036 8.8258 0.5388 8.9148 0.5396 8.8634 0.5402 8.8910 0.5449 0.5207 8.8893 0.5228 0.5487 8.8723 0.5480 0.5279 0.5187 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7782 0.1499 0.5755 0.5481 0.2042 0.2292 0.7690 0.1030 0.6969 0.6413 0.6876 0.1841 0.1150 0.7738 0.6062 0.6152 0.7774 0.1460 0.7776 0.6496 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009696954 -686.864402215407 0.70954 0.25465 0.96419 -0.30685 0.62185 0.31500 -0.79173 0.13038 -0.66135 1.21089 3.07785 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:.3079,-2.2319,-.5229;1.0512,-1.7434,-.9013;.3262,-2.0702,.4288;.6369,1.3563,.6255;2.5582,-.4675,-2.508;-3.3844,-2.64,1.7446;2.9537,3.8814,-.433;3.7282,4.1971,.0383;-.3635,1.21,.945;-.4344,.353,1.4772;2.3826,4.6445,-.5463;-1.0076,1.1593,.1489;2.5745,-.6295,-1.5601;3.4146,-1.064,-1.3846;1.9693,1.4829,.2471;2.2559,.8595,-.4388;-2.9491,-1.846,1.4275;-2.887,-1.9184,.4582;-.5493,-1.0831,2.095;-.3357,-1.1658,3.0282;-1.4805,-1.4186,1.9661;-2.1545,-1.6976,-1.2301;-1.2099,-1.9658,-1.0681;-2.4698,-2.1858,-1.9948;-1.913,.9825,-1.0374;-2.7611,1.4291,-.9778;-2.0944,.0344,-1.2256;2.3109,2.3766,.0179; 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 591.7973676820 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 2.257e-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 0.012 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:.3079,-2.2319,-.5229;1.0512,-1.7434,-.9013;.3262,-2.0702,.4288;.6369,1.3563,.6255;2.5582,-.4675,-2.508;-3.3844,-2.64,1.7446;2.9537,3.8814,-.433;3.7282,4.1971,.0383;-.3635,1.21,.945;-.4344,.353,1.4772;2.3826,4.6445,-.5463;-1.0076,1.1593,.1489;2.5745,-.6295,-1.5601;3.4146,-1.064,-1.3846;1.9693,1.4829,.2471;2.2559,.8595,-.4388;-2.9491,-1.846,1.4275;-2.887,-1.9184,.4582;-.5493,-1.0831,2.095;-.3357,-1.1658,3.0282;-1.4805,-1.4186,1.9661;-2.1545,-1.6976,-1.2301;-1.2099,-1.9658,-1.0681;-2.4698,-2.1858,-1.9948;-1.913,.9825,-1.0374;-2.7611,1.4291,-.9778;-2.0944,.0344,-1.2256;2.3109,2.3766,.0179; -686.92739462 591.79736768 -1278.72476230 -2113.67926616 834.95450386 -1369.67822724 682.75083262 2.00611726 44.999949256729 44.999949256729 89.999898513458 -45.145614802021 -4.023204418647 -49.168819220668 0 1 2 3 4 5 6 7 8 9 10 11 12 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0.7781 0.1498 0.5755 0.5482 0.2042 0.2292 0.7690 0.1029 0.6970 0.6412 0.6878 0.1842 0.1148 0.7738 0.6062 0.6154 0.7774 0.1460 0.7775 0.6496 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009694960 -686.864405956440 0.71280 0.25390 0.96670 -0.30955 0.62299 0.31343 -0.79906 0.13149 -0.66758 1.21590 3.09056 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:.3079,-2.2319,-.5229;1.0512,-1.7434,-.9013;.3262,-2.0702,.4288;.6369,1.3563,.6255;2.5582,-.4675,-2.508;-3.3844,-2.64,1.7446;2.9537,3.8814,-.433;3.7282,4.1971,.0383;-.3635,1.21,.945;-.4344,.353,1.4772;2.3826,4.6445,-.5463;-1.0076,1.1593,.1489;2.5745,-.6295,-1.5601;3.4146,-1.064,-1.3846;1.9693,1.4829,.2471;2.2559,.8595,-.4388;-2.9491,-1.846,1.4275;-2.887,-1.9184,.4582;-.5493,-1.0831,2.095;-.3357,-1.1658,3.0282;-1.4805,-1.4186,1.9661;-2.1545,-1.6976,-1.2301;-1.2099,-1.9658,-1.0681;-2.4698,-2.1858,-1.9948;-1.913,.9825,-1.0374;-2.7611,1.4291,-.9778;-2.0944,.0344,-1.2256;2.3109,2.3766,.0179; 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 591.7973676820 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 2.257e-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 0.023 sec Total time needed 0.038 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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