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:-1.9258,-1.2186,-.8147;-2.3175,-.3949,-.4562;-2.6271,-1.6922,-1.2704;1.8398,.9601,.2455;1.1986,-2.4896,.7608;-1.067,-1.9833,.5132;-2.5166,1.2034,.3124;-1.9576,1.8175,-.2014;1.2547,1.6405,.7427;.599,1.1395,1.4078;-3.3693,1.6285,.438;.6774,2.0957,.0581;2.0885,-2.4409,.3689;2.6883,-2.9117,.9518;2.503,-.092,-.6132;2.4323,-1.015,-.2296;-.5088,-2.1557,1.3035;-.9501,-2.8351,1.8208;-.3975,.4754,2.1682;-1.2683,.7822,1.8707;-.4003,-.4942,2.0362;.0569,.2453,-2.4032;.9465,-.0485,-2.1708;-.5508,-.4298,-2.0656;-.4408,2.3948,-1.0807;-.405,3.2188,-1.5755;-.2675,1.6355,-1.7186;3.422,.0575,-.8519; 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 634.3350090930 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 2.542e-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 0.037 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 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:-1.9258,-1.2186,-.8147;-2.3175,-.3949,-.4562;-2.6271,-1.6922,-1.2704;1.8398,.9601,.2455;1.1986,-2.4896,.7608;-1.067,-1.9833,.5132;-2.5166,1.2034,.3124;-1.9576,1.8175,-.2014;1.2547,1.6405,.7427;.599,1.1395,1.4078;-3.3693,1.6285,.438;.6774,2.0957,.0581;2.0885,-2.4409,.3689;2.6883,-2.9117,.9518;2.503,-.092,-.6132;2.4323,-1.015,-.2296;-.5088,-2.1557,1.3035;-.9501,-2.8351,1.8208;-.3975,.4754,2.1682;-1.2683,.7822,1.8707;-.4003,-.4942,2.0362;.0569,.2453,-2.4032;.9465,-.0485,-2.1708;-.5508,-.4298,-2.0656;-.4408,2.3948,-1.0807;-.405,3.2188,-1.5755;-.2675,1.6355,-1.7186;3.422,.0575,-.8519; -686.94154144 634.33500909 -1321.27655053 -2197.22676468 875.95021415 -1369.61565201 682.67411057 2.00625105 45.000031960708 45.000031960708 90.000063921417 -45.133736143780 -4.028439943573 -49.162176087352 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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65.0863 65.6383 65.9286 66.0778 67.4267 68.2137 68.6635 69.3361 69.5073 69.9433 70.4870 71.7902 72.5478 73.9684 75.0939 682.1382 684.3986 687.2109 687.6711 688.5254 690.7452 691.1572 691.6409 693.6968 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 -0.874943 0.466226 0.455355 0.498277 0.465461 0.472035 -0.874862 0.467344 -0.875513 0.503726 0.457764 0.490443 -0.869678 0.449132 -0.897048 0.486629 -0.876639 0.455963 -0.874483 0.458420 0.467788 -0.862298 0.451373 0.452222 -0.896383 0.463140 0.480671 0.459876 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 8.8749 0.5338 0.5446 0.5017 0.5345 0.5280 8.8749 0.5327 8.8755 0.4963 0.5422 0.5096 8.8697 0.5509 8.8970 0.5134 8.8766 0.5440 8.8745 0.5416 0.5322 8.8623 0.5486 0.5478 8.8964 0.5369 0.5193 0.5401 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1176 0.5013 0.5978 0.2655 0.1871 0.7804 0.1900 0.5936 0.7698 0.7738 0.1278 0.7157 0.6726 0.7394 0.7181 0.2006 0.7669 0.5864 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011135430 -686.869985411022 -1.33717 0.44384 -0.89333 -0.88476 0.48035 -0.40441 -0.33333 0.29778 -0.03556 0.98125 2.49414 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:-1.9275,-1.2197,-.8143;-2.3184,-.3938,-.459;-2.6285,-1.693,-1.2704;1.84,.9584,.2494;1.1993,-2.4899,.7614;-1.0664,-1.9831,.5122;-2.5152,1.2044,.3151;-1.9605,1.8151,-.2077;1.2551,1.6412,.7442;.5981,1.1427,1.4091;-3.3688,1.6277,.4387;.6798,2.0955,.0571;2.0894,-2.4414,.368;2.6894,-2.9122,.9496;2.5042,-.092,-.6112;2.4336,-1.017,-.2325;-.5091,-2.1547,1.3033;-.9504,-2.8345,1.8202;-.3972,.4765,2.1687;-1.2682,.7836,1.8722;-.3999,-.493,2.0355;.0561,.2453,-2.4034;.9456,-.049,-2.1709;-.552,-.4294,-2.0661;-.4399,2.3949,-1.0797;-.4045,3.2183,-1.5758;-.2708,1.6342,-1.7172;3.4235,.0582,-.8499; 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 634.2537013912 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 2.539e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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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65.0763 65.6362 65.9205 66.0656 67.4287 68.2201 68.6535 69.3282 69.4784 69.9457 70.4810 71.7826 72.5493 73.9604 75.1380 682.1310 684.3974 687.2103 687.6645 688.5162 690.7398 691.1559 691.6356 693.7047 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 -0.874823 0.465868 0.455392 0.498259 0.465387 0.472136 -0.874592 0.467136 -0.875476 0.503822 0.457678 0.490546 -0.869777 0.449205 -0.897084 0.486720 -0.876605 0.455938 -0.874673 0.458702 0.467712 -0.862106 0.451401 0.452078 -0.896291 0.463156 0.480528 0.459763 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 8.8748 0.5341 0.5446 0.5017 0.5346 0.5279 8.8746 0.5329 8.8755 0.4962 0.5423 0.5095 8.8698 0.5508 8.8971 0.5133 8.8766 0.5441 8.8747 0.5413 0.5323 8.8621 0.5486 0.5479 8.8963 0.5368 0.5195 0.5402 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 -0.8748 0.4659 0.4554 0.4983 0.4654 0.4721 -0.8746 0.4671 -0.8755 0.5038 0.4577 0.4905 -0.8698 0.4492 -0.8971 0.4867 -0.8766 0.4559 -0.8747 0.4587 0.4677 -0.8621 0.4514 0.4521 -0.8963 0.4632 0.4805 0.4598 1.6977 0.8022 0.7768 0.7789 0.7996 0.7964 1.6968 0.7972 1.7134 0.7666 0.7757 0.7882 1.6774 0.7821 1.6832 0.7875 1.7059 0.7762 1.7021 0.8013 0.8026 1.6949 0.8015 0.8072 1.6986 0.7714 0.7917 0.7734 1.6977 0.8022 0.7768 0.7789 0.7996 0.7964 1.6968 0.7972 1.7134 0.7666 0.7757 0.7882 1.6774 0.7821 1.6832 0.7875 1.7059 0.7762 1.7021 0.8013 0.8026 1.6949 0.8015 0.8072 1.6986 0.7714 0.7917 0.7734 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6627 0.7750 0.1401 0.1349 0.5518 0.2222 0.6813 0.1164 0.6526 0.6760 0.7733 0.1177 0.5013 0.5978 0.2654 0.1870 0.7803 0.1898 0.5936 0.7699 0.7739 0.1278 0.7156 0.6727 0.7395 0.7183 0.2006 0.7669 0.5865 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011131794 -686.869983020039 -1.34339 0.44479 -0.89859 -0.89021 0.48165 -0.40856 -0.35121 0.30067 -0.05054 0.98841 2.51233 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:-1.9279,-1.22,-.8156;-2.3199,-.396,-.4572;-2.6292,-1.6941,-1.2705;1.8403,.9601,.2489;1.1998,-2.4903,.7609;-1.0668,-1.9823,.5119;-2.5162,1.2037,.3133;-1.9592,1.8169,-.2039;1.2548,1.6417,.7445;.5987,1.1417,1.4088;-3.3691,1.6281,.4385;.6788,2.0959,.0577;2.0897,-2.4421,.3667;2.69,-2.9133,.9475;2.5042,-.092,-.6104;2.4342,-1.0163,-.2296;-.5087,-2.1541,1.3025;-.95,-2.8336,1.8199;-.3972,.4772,2.1691;-1.2679,.785,1.8723;-.4007,-.4923,2.0358;.0554,.2445,-2.4038;.945,-.0497,-2.1715;-.5526,-.43,-2.0664;-.4403,2.3941,-1.0805;-.4045,3.2179,-1.576;-.2674,1.6342,-1.7176;3.4237,.0583,-.8486; 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 634.2114739189 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 2.539e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.066 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:-1.9279,-1.22,-.8156;-2.3199,-.396,-.4572;-2.6292,-1.6941,-1.2705;1.8403,.9601,.2489;1.1998,-2.4903,.7609;-1.0668,-1.9823,.5119;-2.5162,1.2037,.3133;-1.9592,1.8169,-.2039;1.2548,1.6417,.7445;.5987,1.1417,1.4088;-3.3691,1.6281,.4385;.6788,2.0959,.0577;2.0897,-2.4421,.3667;2.69,-2.9133,.9475;2.5042,-.092,-.6104;2.4342,-1.0163,-.2296;-.5087,-2.1541,1.3025;-.95,-2.8336,1.8199;-.3972,.4772,2.1691;-1.2679,.785,1.8723;-.4007,-.4923,2.0358;.0554,.2445,-2.4038;.945,-.0497,-2.1715;-.5526,-.43,-2.0664;-.4403,2.3941,-1.0805;-.4045,3.2179,-1.576;-.2674,1.6342,-1.7176;3.4237,.0583,-.8486; -686.94149343 634.21147392 -1321.15296735 -2196.98402096 875.83105361 -1369.61366331 682.67216988 2.00625384 45.000030886751 45.000030886751 90.000061773502 -45.133432130545 -4.028369114807 -49.161801245352 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.6356 65.9186 66.0689 67.4178 68.2087 68.6572 69.3343 69.4834 69.9359 70.4759 71.8036 72.5407 73.9493 75.1384 682.1331 684.3956 687.2055 687.6645 688.5116 690.7374 691.1631 691.6400 693.7002 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 -0.874809 0.466081 0.455394 0.498217 0.465381 0.472044 -0.874727 0.467248 -0.875380 0.503745 0.457651 0.490439 -0.869601 0.449174 -0.897074 0.486608 -0.876605 0.455915 -0.874502 0.458490 0.467696 -0.862077 0.451312 0.452276 -0.896348 0.463119 0.480611 0.459722 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 8.8748 0.5339 0.5446 0.5018 0.5346 0.5280 8.8747 0.5328 8.8754 0.4963 0.5423 0.5096 8.8696 0.5508 8.8971 0.5134 8.8766 0.5441 8.8745 0.5415 0.5323 8.8621 0.5487 0.5477 8.8963 0.5369 0.5194 0.5403 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 -0.8748 0.4661 0.4554 0.4982 0.4654 0.4720 -0.8747 0.4672 -0.8754 0.5037 0.4577 0.4904 -0.8696 0.4492 -0.8971 0.4866 -0.8766 0.4559 -0.8745 0.4585 0.4677 -0.8621 0.4513 0.4523 -0.8963 0.4631 0.4806 0.4597 1.6978 0.8019 0.7768 0.7790 0.7996 0.7966 1.6965 0.7971 1.7135 0.7667 0.7757 0.7883 1.6777 0.7821 1.6831 0.7876 1.7058 0.7762 1.7022 0.8015 0.8026 1.6950 0.8015 0.8070 1.6985 0.7714 0.7916 0.7735 1.6978 0.8019 0.7768 0.7790 0.7996 0.7966 1.6965 0.7971 1.7135 0.7667 0.7757 0.7883 1.6777 0.7821 1.6831 0.7876 1.7058 0.7762 1.7022 0.8015 0.8026 1.6950 0.8015 0.8070 1.6985 0.7714 0.7916 0.7735 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6627 0.7750 0.1403 0.1346 0.5517 0.2223 0.6814 0.1164 0.6525 0.6761 0.7733 0.1175 0.5014 0.5977 0.2654 0.1871 0.7804 0.1900 0.5936 0.7699 0.7739 0.1278 0.7157 0.6727 0.7397 0.7181 0.2006 0.7669 0.5864 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011129852 -686.869988058805 -1.33740 0.44352 -0.89388 -0.88651 0.48051 -0.40600 -0.33847 0.29847 -0.03999 0.98257 2.49750 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:-1.9286,-1.2204,-.8155;-2.3202,-.3961,-.458;-2.6299,-1.6946,-1.2703;1.8405,.9608,.2492;1.1999,-2.4906,.7594;-1.0663,-1.9819,.5116;-2.5167,1.2034,.3131;-1.9584,1.8166,-.2026;1.2551,1.6424,.7448;.5991,1.1423,1.4095;-3.3693,1.6287,.4381;.6787,2.0963,.0584;2.0896,-2.4425,.3655;2.69,-2.9148,.9459;2.5043,-.0915,-.6097;2.4339,-1.0156,-.2285;-.5081,-2.1534,1.3021;-.9494,-2.8326,1.8197;-.3974,.4777,2.1696;-1.268,.7853,1.8725;-.4006,-.4917,2.0361;.0556,.244,-2.4035;.9449,-.0507,-2.171;-.5529,-.4308,-2.0671;-.4394,2.3938,-1.0807;-.4037,3.2172,-1.5767;-.2693,1.6333,-1.718;3.4239,.0587,-.8471; 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 634.1923997245 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 2.541e-02 Time for diagonalization 0.010 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 0.039 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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0.1175 0.5015 0.5977 0.2653 0.1871 0.7804 0.1901 0.5936 0.7699 0.7739 0.1278 0.7158 0.6727 0.7397 0.7182 0.2006 0.7669 0.5864 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011129053 -686.869999831207 -1.33904 0.44401 -0.89503 -0.88782 0.48061 -0.40720 -0.33828 0.29823 -0.04006 0.98412 2.50143 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 634.1617241679 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 2.542e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 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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0.5015 0.5977 0.2653 0.1871 0.7803 0.1901 0.5936 0.7700 0.7739 0.1278 0.7158 0.6728 0.7398 0.7181 0.2006 0.7670 0.5864 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011127388 -686.869981576409 -1.33845 0.44392 -0.89453 -0.88982 0.48088 -0.40894 -0.34136 0.29802 -0.04334 0.98452 2.50246 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:-1.9299,-1.2209,-.816;-2.3216,-.3967,-.4582;-2.6312,-1.6955,-1.2704;1.8408,.9612,.2512;1.2004,-2.4912,.7576;-1.0663,-1.9806,.5111;-2.5168,1.2034,.3131;-1.9594,1.8165,-.2037;1.2552,1.6435,.7457;.5989,1.1441,1.4102;-3.3693,1.6285,.4388;.6793,2.0965,.0582;2.09,-2.4438,.3631;2.6903,-2.916,.9434;2.5049,-.091,-.6075;2.4346,-1.0159,-.2284;-.5077,-2.152,1.3014;-.9487,-2.8314,1.819;-.3976,.4789,2.1703;-1.2684,.7864,1.8734;-.4006,-.4905,2.0364;.055,.2426,-2.4036;.9444,-.0518,-2.1713;-.5533,-.4319,-2.0666;-.4393,2.3929,-1.0806;-.4033,3.2162,-1.5769;-.2677,1.6323,-1.7174;3.4244,.0595,-.8453; 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 634.1401476765 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 2.541e-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 0.011 sec Total time needed 0.018 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:-1.9299,-1.2209,-.816;-2.3216,-.3967,-.4582;-2.6312,-1.6955,-1.2704;1.8408,.9612,.2512;1.2004,-2.4912,.7576;-1.0663,-1.9806,.5111;-2.5168,1.2034,.3131;-1.9594,1.8165,-.2037;1.2552,1.6435,.7457;.5989,1.1441,1.4102;-3.3693,1.6285,.4388;.6793,2.0965,.0582;2.09,-2.4438,.3631;2.6903,-2.916,.9434;2.5049,-.091,-.6075;2.4346,-1.0159,-.2284;-.5077,-2.152,1.3014;-.9487,-2.8314,1.819;-.3976,.4789,2.1703;-1.2684,.7864,1.8734;-.4006,-.4905,2.0364;.055,.2426,-2.4036;.9444,-.0518,-2.1713;-.5533,-.4319,-2.0666;-.4393,2.3929,-1.0806;-.4033,3.2162,-1.5769;-.2677,1.6323,-1.7174;3.4244,.0595,-.8453; -686.94145152 634.14014768 -1321.08159919 -2196.84200618 875.76040698 -1369.61385625 682.67240473 2.00625343 45.000029036135 45.000029036135 90.000058072270 -45.133462989879 -4.028329582533 -49.161792572412 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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-20.1115 -19.9350 -19.8351 -17.7822 -17.2952 -16.8526 -16.6695 -16.5634 -16.0868 -15.9548 -15.6677 -15.2637 -14.5955 -14.5121 -14.4554 -14.3800 -14.2774 -14.1097 -13.8068 -13.7209 -1.4551 -0.3249 -0.1656 0.3841 0.6000 1.0922 1.6697 1.7752 3.0032 3.3606 3.4987 4.0156 4.3924 4.5946 4.8253 5.2894 5.6961 6.1176 6.5577 16.4370 17.3834 17.8761 18.7566 19.2051 19.5543 19.7405 19.9052 20.2098 20.3384 20.6396 21.2116 21.6736 21.8093 22.0452 22.5311 22.7819 22.8656 23.0366 23.4527 23.7518 24.0353 25.0230 25.2339 25.3958 25.5863 26.3856 27.0137 27.0821 27.2053 27.5092 27.7373 28.2188 28.6221 28.7400 29.2803 29.4807 30.6585 31.0295 31.2894 31.4166 32.3612 32.9258 34.2254 34.5007 34.6554 41.9627 42.7746 43.0004 43.4496 43.8953 44.0830 44.0886 44.1639 44.1756 44.2467 44.2967 44.3299 44.3989 44.4723 44.4841 44.5748 44.6196 44.8204 44.9547 45.0362 45.1665 45.8310 45.9795 46.1222 46.7220 47.3147 47.5641 47.9821 48.9728 49.3559 49.4517 49.7262 50.1674 50.2937 50.5198 62.6659 63.2789 63.9579 64.3763 65.0673 65.6333 65.9222 66.0705 67.4187 68.2094 68.6615 69.3326 69.4816 69.9353 70.4798 71.8039 72.5473 73.9531 75.1222 682.1310 684.3959 687.2026 687.6586 688.5096 690.7370 691.1593 691.6409 693.6973 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 -0.874781 0.466101 0.455420 0.498259 0.465365 0.472020 -0.874685 0.467173 -0.875337 0.503721 0.457633 0.490480 -0.869455 0.449159 -0.897144 0.486531 -0.876623 0.455846 -0.874444 0.458444 0.467648 -0.861960 0.451287 0.452283 -0.896372 0.463106 0.480627 0.459697 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 8.8748 0.5339 0.5446 0.5017 0.5346 0.5280 8.8747 0.5328 8.8753 0.4963 0.5424 0.5095 8.8695 0.5508 8.8971 0.5135 8.8766 0.5442 8.8744 0.5416 0.5324 8.8620 0.5487 0.5477 8.8964 0.5369 0.5194 0.5403 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 -0.8748 0.4661 0.4554 0.4983 0.4654 0.4720 -0.8747 0.4672 -0.8753 0.5037 0.4576 0.4905 -0.8695 0.4492 -0.8971 0.4865 -0.8766 0.4558 -0.8744 0.4584 0.4676 -0.8620 0.4513 0.4523 -0.8964 0.4631 0.4806 0.4597 1.6979 0.8019 0.7767 0.7789 0.7996 0.7966 1.6965 0.7972 1.7136 0.7668 0.7757 0.7883 1.6779 0.7821 1.6828 0.7877 1.7057 0.7762 1.7023 0.8016 0.8026 1.6951 0.8014 0.8070 1.6984 0.7714 0.7916 0.7735 1.6979 0.8019 0.7767 0.7789 0.7996 0.7966 1.6965 0.7972 1.7136 0.7668 0.7757 0.7883 1.6779 0.7821 1.6828 0.7877 1.7057 0.7762 1.7023 0.8016 0.8026 1.6951 0.8014 0.8070 1.6984 0.7714 0.7916 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6628 0.7750 0.1403 0.1345 0.5517 0.2223 0.6815 0.1163 0.6525 0.6762 0.7733 0.1174 0.5016 0.5977 0.2653 0.1872 0.7804 0.1901 0.5936 0.7700 0.7740 0.1277 0.7158 0.6728 0.7399 0.7181 0.2006 0.7669 0.5865 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011126590 -686.869987084669 -1.33784 0.44394 -0.89390 -0.88808 0.48122 -0.40686 -0.33868 0.29798 -0.04071 0.98298 2.49854 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:-1.9303,-1.221,-.816;-2.3221,-.3969,-.458;-2.6316,-1.6957,-1.2702;1.8409,.962,.2511;1.2005,-2.4916,.7567;-1.0661,-1.9803,.5107;-2.5172,1.2036,.3138;-1.9593,1.8156,-.2037;1.2553,1.644,.7461;.5994,1.1442,1.4106;-3.3699,1.6287,.4375;.6788,2.0968,.0588;2.09,-2.4439,.362;2.6903,-2.9171,.9414;2.5052,-.0905,-.607;2.4346,-1.0153,-.2275;-.5074,-2.1515,1.301;-.9486,-2.8305,1.819;-.3975,.4794,2.1708;-1.2682,.7869,1.8736;-.4005,-.4899,2.0364;.0551,.242,-2.4032;.9442,-.0533,-2.171;-.5539,-.4323,-2.067;-.439,2.3925,-1.0807;-.4032,3.2157,-1.5771;-.2674,1.6318,-1.7175;3.4249,.0599,-.8439; 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 634.1284555929 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 2.541e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.091 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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0.5017 0.5977 0.2652 0.1872 0.7804 0.1902 0.5936 0.7700 0.7740 0.1277 0.7159 0.6728 0.7399 0.7181 0.2006 0.7669 0.5864 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011126081 -686.869990268569 -1.33851 0.44404 -0.89446 -0.89025 0.48137 -0.40888 -0.34056 0.29765 -0.04291 0.98442 2.50221 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:-1.9303,-1.221,-.816;-2.3221,-.3969,-.458;-2.6316,-1.6957,-1.2702;1.8409,.962,.2511;1.2005,-2.4916,.7567;-1.0661,-1.9803,.5107;-2.5172,1.2036,.3138;-1.9593,1.8156,-.2037;1.2553,1.644,.7461;.5994,1.1442,1.4106;-3.3699,1.6287,.4375;.6788,2.0968,.0588;2.09,-2.4439,.362;2.6903,-2.9171,.9414;2.5052,-.0905,-.607;2.4346,-1.0153,-.2275;-.5074,-2.1515,1.301;-.9486,-2.8305,1.819;-.3975,.4794,2.1708;-1.2682,.7869,1.8736;-.4005,-.4899,2.0364;.0551,.242,-2.4032;.9442,-.0533,-2.171;-.5539,-.4323,-2.067;-.439,2.3925,-1.0807;-.4032,3.2157,-1.5771;-.2674,1.6318,-1.7175;3.4249,.0599,-.8439; 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 634.1284555929 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 2.541e-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 0.011 sec Total time needed 0.018 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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