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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4706,-1.2572,-.0292;2.5411,-.2646,.0278;3.3651,-1.6015,-.0358;-2.6434,.7898,-.0464;-2.2258,-1.2679,-.1065;-.3161,-1.509,-1.4498;2.3779,1.3661,.1191;1.8273,1.5833,-.6528;-1.5607,1.9937,.0757;-.967,1.9365,-.694;1.7756,1.4696,.8759;-.9844,1.8095,.8378;-1.5323,-1.9874,-.1417;-1.9958,-2.8113,-.3014;-3.2244,-.0214,-.0676;-3.7925,.0451,.7012;.4224,-1.172,-1.9889;1.2158,-1.3687,-1.4639;.3796,1.4491,-1.8911;.4086,1.8204,-2.7748;.3587,.457,-1.9972;.3648,-1.4606,1.8471;-.3523,-1.7496,1.2545;1.1747,-1.5724,1.3206;.2894,1.1548,2.0222;.3165,1.4253,2.9416;.2734,.1564,2.0159; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5102374014 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 2.890e-02 Time for diagonalization 0.042 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 0.065 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4706,-1.2572,-.0292;2.5411,-.2646,.0278;3.3651,-1.6015,-.0358;-2.6434,.7898,-.0464;-2.2258,-1.2679,-.1065;-.3161,-1.509,-1.4498;2.3779,1.3661,.1191;1.8273,1.5833,-.6528;-1.5607,1.9937,.0757;-.967,1.9365,-.694;1.7756,1.4696,.8759;-.9844,1.8095,.8378;-1.5323,-1.9874,-.1417;-1.9958,-2.8113,-.3014;-3.2244,-.0214,-.0676;-3.7925,.0451,.7012;.4224,-1.172,-1.9889;1.2158,-1.3687,-1.4639;.3796,1.4491,-1.8911;.4086,1.8204,-2.7748;.3587,.457,-1.9972;.3648,-1.4606,1.8471;-.3523,-1.7496,1.2545;1.1747,-1.5724,1.3206;.2894,1.1548,2.0222;.3165,1.4253,2.9416;.2734,.1564,2.0159; -686.55631912 617.51023740 -1304.06655653 -2177.77230151 873.70574499 -1368.93456211 682.37824299 2.00612282 45.000079657110 45.000079657110 90.000159314220 -45.101856578660 -4.025745003972 -49.127601582631 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.7604 -11.7058 -11.5719 -10.8562 -10.3031 -10.2096 -10.1924 -10.1218 -9.9134 -9.7487 -9.7054 -9.6732 -9.4626 2.5882 3.5562 3.7848 3.9062 4.3963 5.8705 6.1374 6.3729 6.4594 8.1671 8.2841 8.7010 9.0493 9.1866 9.5118 9.7491 10.1096 10.3799 21.9351 22.5036 22.9731 23.0238 23.3984 23.8727 24.0405 24.3469 24.6547 24.7860 25.0996 25.1636 25.4240 26.3625 26.5504 26.9978 27.1627 27.2423 27.6349 27.8445 28.2942 28.9806 29.1271 29.6387 30.0491 30.2417 30.7500 31.1840 31.3289 31.9753 32.4294 32.6624 32.8491 32.9500 33.0343 33.8474 34.2217 34.7117 34.8970 35.7114 36.7420 37.7174 38.4516 39.0680 39.4903 46.3664 47.6059 47.9790 48.1938 48.3231 48.3496 48.3539 48.4360 48.5301 48.5620 48.6136 48.6814 48.7436 48.7541 48.8033 48.8933 48.9927 49.0965 49.1541 49.2263 49.3156 49.3722 49.8820 50.2327 50.4984 51.0549 52.3024 53.2615 53.4000 53.8376 53.9938 54.2417 54.4636 54.5383 54.7090 55.0651 67.6987 68.4664 68.8798 69.1078 69.6976 69.8620 70.0320 70.1702 70.6583 73.7520 74.4021 74.4784 74.8775 75.5408 75.9375 76.1911 76.4266 77.5735 686.5765 689.0828 691.0735 692.1164 694.8504 695.1617 695.7372 696.2073 696.4047 -0.0000000 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 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 -0.887969 0.458959 0.427822 0.466561 0.471349 0.448415 -0.890280 0.445344 -0.903990 0.449004 0.444552 0.445605 -0.888015 0.428609 -0.881176 0.418168 -0.898954 0.443788 -0.887989 0.428190 0.463574 -0.899895 0.450355 0.445189 -0.887573 0.427856 0.462499 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 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 8.8880 0.5410 0.5722 0.5334 0.5287 0.5516 8.8903 0.5547 8.9040 0.5510 0.5554 0.5544 8.8880 0.5714 8.8812 0.5818 8.8990 0.5562 8.8880 0.5718 0.5364 8.8999 0.5496 0.5548 8.8876 0.5721 0.5375 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 -0.8880 0.4590 0.4278 0.4666 0.4713 0.4484 -0.8903 0.4453 -0.9040 0.4490 0.4446 0.4456 -0.8880 0.4286 -0.8812 0.4182 -0.8990 0.4438 -0.8880 0.4282 0.4636 -0.8999 0.4504 0.4452 -0.8876 0.4279 0.4625 1.6656 0.8163 0.7995 0.8091 0.8036 0.8191 1.6641 0.8195 1.6480 0.8171 0.8199 0.8203 1.6744 0.7978 1.6525 0.8055 1.6528 0.8202 1.6696 0.7986 0.8122 1.6542 0.8168 0.8196 1.6689 0.7987 0.8139 1.6656 0.8163 0.7995 0.8091 0.8036 0.8191 1.6641 0.8195 1.6480 0.8171 0.8199 0.8203 1.6744 0.7978 1.6525 0.8055 1.6528 0.8202 1.6696 0.7986 0.8122 1.6542 0.8168 0.8196 1.6689 0.7987 0.8139 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 0.6142 0.7957 0.1082 0.1108 0.1982 0.1932 0.6162 0.6020 0.1979 0.1212 0.6978 0.7098 0.7094 0.1103 0.7028 0.7049 0.1147 0.1111 0.1143 0.7947 0.1178 0.8043 0.7117 0.1969 0.7955 0.6114 0.6987 0.7085 0.2007 0.7957 0.6096 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010699188 -686.483855433155 0.00420 -0.04205 -0.03785 -0.65068 0.05497 -0.59571 0.46736 -0.07125 0.39612 0.71639 1.82091 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.471,-1.2561,-.0282;2.5425,-.2632,.023;3.3648,-1.6014,-.0359;-2.6447,.7916,-.0446;-2.2269,-1.2677,-.1014;-.3139,-1.5104,-1.4529;2.3787,1.3646,.1201;1.8295,1.5871,-.6511;-1.5593,1.9926,.0756;-.9649,1.9357,-.693;1.7765,1.4729,.8762;-.9835,1.8075,.8377;-1.5324,-1.9862,-.144;-1.9952,-2.8111,-.3003;-3.2242,-.0208,-.0706;-3.7972,.0442,.6951;.4248,-1.1691,-1.9887;1.2174,-1.3708,-1.4641;.3873,1.4502,-1.8917;.409,1.8143,-2.7778;.338,.4576,-1.9884;.3649,-1.4582,1.8463;-.3515,-1.7507,1.2546;1.1753,-1.5753,1.3216;.2923,1.1548,2.0232;.3183,1.4241,2.9426;.2703,.1565,2.0151; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5716815999 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 2.894e-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 0.008 sec Total time needed 0.019 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.471,-1.2561,-.0282;2.5425,-.2632,.023;3.3648,-1.6014,-.0359;-2.6447,.7916,-.0446;-2.2269,-1.2677,-.1014;-.3139,-1.5104,-1.4529;2.3787,1.3646,.1201;1.8295,1.5871,-.6511;-1.5593,1.9926,.0756;-.9649,1.9357,-.693;1.7765,1.4729,.8762;-.9835,1.8075,.8377;-1.5324,-1.9862,-.144;-1.9952,-2.8111,-.3003;-3.2242,-.0208,-.0706;-3.7972,.0442,.6951;.4248,-1.1691,-1.9887;1.2174,-1.3708,-1.4641;.3873,1.4502,-1.8917;.409,1.8143,-2.7778;.338,.4576,-1.9884;.3649,-1.4582,1.8463;-.3515,-1.7507,1.2546;1.1753,-1.5753,1.3216;.2923,1.1548,2.0232;.3183,1.4241,2.9426;.2703,.1565,2.0151; -686.55626253 617.57168160 -1304.12794413 -2177.90582336 873.77787923 -1368.93845072 682.38218818 2.00611692 45.000081683340 45.000081683340 90.000163366680 -45.102364636177 -4.025809207921 -49.128173844098 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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75.8832 76.2118 76.4176 77.5858 686.5894 689.0587 691.0595 692.1060 694.8519 695.1453 695.7242 696.2145 696.3952 0.0000000 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 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 -0.888199 0.459543 0.427460 0.466505 0.471054 0.448304 -0.890689 0.446007 -0.903761 0.448498 0.444672 0.445620 -0.887993 0.428446 -0.880836 0.418032 -0.898852 0.443932 -0.888013 0.428290 0.463481 -0.899948 0.450075 0.445524 -0.887689 0.427752 0.462786 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 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 8.8882 0.5405 0.5725 0.5335 0.5289 0.5517 8.8907 0.5540 8.9038 0.5515 0.5553 0.5544 8.8880 0.5716 8.8808 0.5820 8.8989 0.5561 8.8880 0.5717 0.5365 8.8999 0.5499 0.5545 8.8877 0.5722 0.5372 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 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1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010699529 -686.483823513949 -0.03539 -0.03348 -0.06887 -0.66809 0.05891 -0.60918 0.47647 -0.07322 0.40325 0.73379 1.86515 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4712,-1.2559,-.0292;2.5421,-.2631,.0254;3.3651,-1.601,-.0364;-2.6447,.7911,-.0453;-2.228,-1.268,-.1045;-.3151,-1.5096,-1.451;2.3785,1.3647,.1193;1.8285,1.5857,-.6518;-1.5599,1.992,.0766;-.9656,1.9368,-.6922;1.7765,1.4723,.8756;-.9836,1.8073,.8383;-1.5334,-1.9866,-.1426;-1.9954,-2.8118,-.2998;-3.2247,-.021,-.0707;-3.7977,.0446,.6949;.4233,-1.1697,-1.9882;1.2162,-1.3705,-1.4637;.3838,1.4493,-1.8918;.4086,1.8166,-2.7765;.3486,.457,-1.9923;.3651,-1.4582,1.8464;-.3515,-1.7501,1.2546;1.1754,-1.5742,1.3213;.2919,1.1546,2.0234;.3187,1.4246,2.9425;.2728,.1562,2.016; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5680225070 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 2.892e-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 0.010 sec Total time needed 0.018 sec 0 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 4 143.9946 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0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010698778 -686.483859358609 -0.01705 -0.03752 -0.05457 -0.66128 0.05745 -0.60383 0.47342 -0.07223 0.40119 0.72701 1.84792 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4719,-1.2559,-.0295;2.5415,-.2626,.0251;3.3662,-1.6001,-.0376;-2.6437,.7893,-.0478;-2.2289,-1.2686,-.1059;-.3167,-1.5081,-1.449;2.3797,1.365,.1186;1.829,1.5835,-.6528;-1.5607,1.9912,.0788;-.9671,1.9358,-.6907;1.7772,1.4698,.875;-.9839,1.8056,.84;-1.5346,-1.9878,-.141;-1.9963,-2.813,-.2985;-3.2254,-.0217,-.0728;-3.8,.046,.6914;.4216,-1.17,-1.9875;1.2148,-1.3678,-1.4624;.3824,1.4493,-1.8914;.4078,1.8179,-2.7757;.3555,.4567,-1.9936;.3655,-1.4582,1.8471;-.352,-1.747,1.2549;1.1751,-1.5715,1.3205;.2927,1.1545,2.0238;.3197,1.4248,2.943;.2755,.1559,2.0163; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5191927618 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 2.890e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.058 sec 0 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 4 143.9946 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76.4567 77.5851 686.5835 689.0780 691.0718 692.1187 694.8746 695.1544 695.7519 696.2197 696.4056 0.0000000 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 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 -0.888335 0.459125 0.427774 0.466599 0.471370 0.448402 -0.890269 0.445567 -0.903803 0.448790 0.444644 0.445701 -0.888191 0.428587 -0.881220 0.418202 -0.898830 0.443826 -0.888295 0.428208 0.463545 -0.899768 0.450329 0.445357 -0.887842 0.427861 0.462668 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 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 8.8883 0.5409 0.5722 0.5334 0.5286 0.5516 8.8903 0.5544 8.9038 0.5512 0.5554 0.5543 8.8882 0.5714 8.8812 0.5818 8.8988 0.5562 8.8883 0.5718 0.5365 8.8998 0.5497 0.5546 8.8878 0.5721 0.5373 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 -0.8883 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1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 10 24 11 24 12 13 12 22 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010699894 -686.483862896349 -0.01016 -0.03989 -0.05005 -0.65467 0.05586 -0.59882 0.46599 -0.06990 0.39609 0.71970 1.82934 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4719,-1.2559,-.0295;2.5415,-.2626,.0251;3.3662,-1.6001,-.0376;-2.6437,.7893,-.0478;-2.2289,-1.2686,-.1059;-.3167,-1.5081,-1.449;2.3797,1.365,.1186;1.829,1.5835,-.6528;-1.5607,1.9912,.0788;-.9671,1.9358,-.6907;1.7772,1.4698,.875;-.9839,1.8056,.84;-1.5346,-1.9878,-.141;-1.9963,-2.813,-.2985;-3.2254,-.0217,-.0728;-3.8,.046,.6914;.4216,-1.17,-1.9875;1.2148,-1.3678,-1.4624;.3824,1.4493,-1.8914;.4078,1.8179,-2.7757;.3555,.4567,-1.9936;.3655,-1.4582,1.8471;-.352,-1.747,1.2549;1.1751,-1.5715,1.3205;.2927,1.1545,2.0238;.3197,1.4248,2.943;.2755,.1559,2.0163; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5191927618 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 2.890e-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 0.008 sec Total time needed 0.019 sec 0 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 4 143.9946 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