Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6154,-1.1531,.064;1.9424,-1.5192,-.0562;.1563,-.6413,-1.1584;-.1774,-2.2398,.4407;.5103,-.1105,1.137;.6943,.904,.8323;-.339,-.1035,1.6889;1.3464,1.2446,-2.4079;-2.0227,-2.1503,.5138;-1.7424,.171,2.3617;-2.3527,-.5025,2.0269;.7716,2.2075,.4091;-.1571,2.4923,.3372;-2.0106,1.0016,1.9338;1.1673,2.2033,-.5053;1.8883,1.9017,-1.9598;2.7107,1.4195,-1.7242;-2.9202,-1.7987,.6229;-3.502,-2.5585,.697;-2.0402,2.2757,.4536;-2.6378,3.0234,.3848;-2.3075,1.6295,-.2466;3.9347,.3242,-1.069;4.3378,.666,-.268;3.4138,-.4376,-.7849;-2.628,.3421,-1.2804;-2.9527,-.3955,-.7418;-1.7631,.0465,-1.5847; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.5042763283 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 1.907e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6154,-1.1531,.064;1.9424,-1.5192,-.0562;.1563,-.6413,-1.1584;-.1774,-2.2398,.4407;.5103,-.1105,1.137;.6943,.904,.8323;-.339,-.1035,1.6889;1.3464,1.2446,-2.4079;-2.0227,-2.1503,.5138;-1.7424,.171,2.3617;-2.3527,-.5025,2.0269;.7716,2.2075,.4091;-.1571,2.4923,.3372;-2.0106,1.0016,1.9338;1.1673,2.2033,-.5053;1.8883,1.9017,-1.9598;2.7107,1.4195,-1.7242;-2.9202,-1.7987,.6229;-3.502,-2.5585,.697;-2.0402,2.2757,.4536;-2.6378,3.0234,.3848;-2.3075,1.6295,-.2466;3.9347,.3242,-1.069;4.3378,.666,-.268;3.4138,-.4376,-.7849;-2.628,.3421,-1.2804;-2.9527,-.3955,-.7418;-1.7631,.0465,-1.5847; -934.27040965 954.50427633 -1888.77468598 -3196.72560193 1307.95091596 -1862.87286652 928.60245687 2.00610375 56.000115381228 56.000115381228 112.000230762457 -59.245785443856 -5.081464524065 -64.327249967921 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.5342 25.7008 25.8720 26.4981 26.6904 26.9172 27.5535 27.7667 27.8822 28.3187 28.7945 28.8575 29.5256 29.6915 30.1851 30.3492 30.6575 30.8317 31.3529 31.5581 32.1149 32.2224 32.3875 32.6684 32.8628 33.2938 33.5912 33.8825 33.9015 34.3837 34.7253 35.1849 36.0157 36.3300 36.5659 36.7443 36.9837 37.1950 37.6096 38.2869 39.6601 40.3308 40.6458 41.1753 42.2405 44.7587 45.5459 45.7037 46.8859 47.2775 47.4627 47.5609 47.6892 47.7667 47.9091 48.0047 48.0308 48.1202 48.1811 48.2608 48.3220 48.3897 48.5231 48.6094 48.7471 48.8312 49.0022 49.2150 49.5463 49.8381 50.3341 50.4238 51.1014 51.7050 52.4286 52.7420 52.9445 53.3143 53.3821 53.8438 54.5373 55.0393 56.5171 60.1961 65.6293 66.0776 66.3984 66.5329 67.4600 67.7621 67.8628 69.2528 69.5063 69.8514 70.1422 72.6887 72.9179 73.2579 73.4536 74.1061 74.6182 75.4028 75.5279 80.6358 82.6318 88.2027 88.7855 89.3573 270.3729 687.0192 688.5441 690.6489 691.2765 692.9181 694.3081 695.5916 698.7043 890.3281 891.0892 899.2565 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.743084 -0.366212 -0.403282 -0.390293 -0.805040 0.515199 0.504637 0.429166 0.471317 -0.869874 0.446856 -0.903301 0.456045 0.448992 0.469524 -0.863309 0.459981 -0.868771 0.441307 -0.884749 0.433805 0.461552 -0.846615 0.430276 0.461414 -0.869951 0.449075 0.449166 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2569 9.3662 9.4033 9.3903 8.8050 0.4848 0.4954 0.5708 0.5287 8.8699 0.5531 8.9033 0.5440 0.5510 0.5305 8.8633 0.5400 8.8688 0.5587 8.8847 0.5662 0.5384 8.8466 0.5697 0.5386 8.8700 0.5509 0.5508 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7431 -0.3662 -0.4033 -0.3903 -0.8050 0.5152 0.5046 0.4292 0.4713 -0.8699 0.4469 -0.9033 0.4560 0.4490 0.4695 -0.8633 0.4600 -0.8688 0.4413 -0.8847 0.4338 0.4616 -0.8466 0.4303 0.4614 -0.8700 0.4491 0.4492 3.5955 1.0529 1.0067 1.0234 1.8237 0.7494 0.7735 0.8040 0.7884 1.6965 0.8126 1.6705 0.8103 0.8146 0.8085 1.6879 0.8103 1.6876 0.7891 1.6727 0.7945 0.8122 1.6903 0.7958 0.7954 1.6835 0.8125 0.8025 3.5955 1.0529 1.0067 1.0234 1.8237 0.7494 0.7735 0.8040 0.7884 1.6965 0.8126 1.6705 0.8103 0.8146 0.8085 1.6879 0.8103 1.6876 0.7891 1.6727 0.7945 0.8122 1.6903 0.7958 0.7954 1.6835 0.8125 0.8025 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 0.9494 0.8925 0.8889 0.7624 0.4527 0.5491 0.2934 0.2151 0.7874 0.6887 0.7234 0.7098 0.6962 0.6185 0.1101 0.1028 0.1859 0.6703 0.1413 0.7864 0.7920 0.6338 0.1746 0.7969 0.7202 0.7185 0.7441 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 19 14 15 15 16 16 22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011995515 -934.180176651393 -8.32012 6.55799 -1.76214 13.12293 -13.08994 0.03298 0.98773 -0.78618 0.20154 1.77393 4.50897 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6145,-1.1536,.0628;1.9409,-1.5239,-.0648;.1505,-.6382,-1.1574;-.1802,-2.2396,.4392;.5135,-.1117,1.1358;.6973,.9046,.8305;-.3366,-.1035,1.6875;1.3516,1.2496,-2.4073;-2.0226,-2.154,.5145;-1.7386,.1746,2.3592;-2.348,-.5,2.0253;.7726,2.2089,.4095;-.1569,2.4905,.3343;-2.0079,1.0036,1.929;1.1709,2.2065,-.5035;1.8914,1.9056,-1.9587;2.7113,1.422,-1.72;-2.9191,-1.8002,.6232;-3.5037,-2.5569,.6992;-2.0409,2.2743,.4486;-2.6402,3.0201,.3846;-2.3111,1.6267,-.2494;3.9343,.323,-1.0657;4.3348,.6664,-.2646;3.4152,-.4397,-.7814;-2.6325,.3409,-1.2774;-2.9574,-.396,-.7377;-1.7673,.043,-1.5787; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.5091294061 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 1.910e-02 Time for diagonalization 0.013 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 0.025 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6145,-1.1536,.0628;1.9409,-1.5239,-.0648;.1505,-.6382,-1.1574;-.1802,-2.2396,.4392;.5135,-.1117,1.1358;.6973,.9046,.8305;-.3366,-.1035,1.6875;1.3516,1.2496,-2.4073;-2.0226,-2.154,.5145;-1.7386,.1746,2.3592;-2.348,-.5,2.0253;.7726,2.2089,.4095;-.1569,2.4905,.3343;-2.0079,1.0036,1.929;1.1709,2.2065,-.5035;1.8914,1.9056,-1.9587;2.7113,1.422,-1.72;-2.9191,-1.8002,.6232;-3.5037,-2.5569,.6992;-2.0409,2.2743,.4486;-2.6402,3.0201,.3846;-2.3111,1.6267,-.2494;3.9343,.323,-1.0657;4.3348,.6664,-.2646;3.4152,-.4397,-.7814;-2.6325,.3409,-1.2774;-2.9574,-.396,-.7377;-1.7673,.043,-1.5787; -934.27048608 954.50912941 -1888.77961549 -3196.72880344 1307.94918795 -1862.87627742 928.60579133 2.00610021 56.000114655119 56.000114655119 112.000229310238 -59.246286030905 -5.081539102324 -64.327825133229 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011997653 -934.180231835387 -8.30062 6.53853 -1.76209 13.12427 -13.09312 0.03115 1.01756 -0.80312 0.21444 1.77537 4.51262 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6121,-1.1529,.0596;1.9373,-1.531,-.0788;.1419,-.6323,-1.158;-.1852,-2.2375,.4369;.521,-.1131,1.1331;.7037,.906,.8273;-.3302,-.102,1.6849;1.3604,1.263,-2.4088;-2.0235,-2.1583,.5122;-1.7299,.1801,2.3534;-2.3395,-.4955,2.0225;.7737,2.21,.4096;-.157,2.4873,.3334;-1.9991,1.0068,1.9187;1.1716,2.2101,-.5031;1.9002,1.9137,-1.9552;2.7159,1.4244,-1.7168;-2.9186,-1.8028,.627;-3.5071,-2.5555,.7047;-2.043,2.2695,.4411;-2.6431,3.0143,.3828;-2.3157,1.6209,-.2562;3.9341,.3217,-1.0561;4.3291,.6639,-.2522;3.4158,-.4431,-.7765;-2.644,.3373,-1.2708;-2.9671,-.3991,-.7288;-1.7782,.0371,-1.5691; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.5880323242 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 1.913e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.040 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745253 -0.368476 -0.405211 -0.390960 -0.803601 0.514836 0.505013 0.429523 0.471819 -0.870243 0.446840 -0.902600 0.456485 0.449196 0.469837 -0.863211 0.459850 -0.869447 0.441511 -0.885955 0.433874 0.462375 -0.846744 0.430103 0.461411 -0.870257 0.449166 0.449614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2547 9.3685 9.4052 9.3910 8.8036 0.4852 0.4950 0.5705 0.5282 8.8702 0.5532 8.9026 0.5435 0.5508 0.5302 8.8632 0.5402 8.8694 0.5585 8.8860 0.5661 0.5376 8.8467 0.5699 0.5386 8.8703 0.5508 0.5504 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7453 -0.3685 -0.4052 -0.3910 -0.8036 0.5148 0.5050 0.4295 0.4718 -0.8702 0.4468 -0.9026 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22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012002774 -934.180268741902 -8.26888 6.50177 -1.76711 13.11826 -13.08527 0.03299 1.05987 -0.84046 0.21941 1.78099 4.52691 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6103,-1.1511,.0558;1.9339,-1.535,-.089;.137,-.6268,-1.16;-.1892,-2.2343,.4338;.5274,-.1137,1.1302;.7086,.907,.8241;-.3245,-.1006,1.682;1.3679,1.2723,-2.4116;-2.0249,-2.1599,.5152;-1.7219,.1844,2.3475;-2.3316,-.4935,2.0215;.7737,2.2098,.4099;-.1576,2.4837,.3275;-1.9926,1.0086,1.9081;1.1784,2.2144,-.4999;1.9068,1.9205,-1.9526;2.7202,1.4287,-1.7112;-2.9201,-1.8038,.6285;-3.51,-2.5549,.711;-2.0425,2.2659,.4347;-2.6438,3.0104,.3833;-2.3258,1.6132,-.256;3.9339,.3204,-1.048;4.3232,.6602,-.2401;3.4137,-.4454,-.7744;-2.6528,.3333,-1.2666;-2.9749,-.4023,-.7223;-1.7872,.0314,-1.5645; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 954.7890826633 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 1.911e-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 0.024 sec Total time needed 0.038 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745026 -0.369084 -0.405800 -0.391209 -0.803078 0.514920 0.505241 0.429717 0.471978 -0.870385 0.446591 -0.902567 0.456931 0.449229 0.470050 -0.863111 0.459712 -0.869639 0.441589 -0.886334 0.433893 0.462776 -0.846816 0.429964 0.461506 -0.870447 0.449401 0.449943 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2550 9.3691 9.4058 9.3912 8.8031 0.4851 0.4948 0.5703 0.5280 8.8704 0.5534 8.9026 0.5431 0.5508 0.5300 8.8631 0.5403 8.8696 0.5584 8.8863 0.5661 0.5372 8.8468 0.5700 0.5385 8.8704 0.5506 0.5501 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7450 -0.3691 -0.4058 -0.3912 -0.8031 0.5149 0.5052 0.4297 0.4720 -0.8704 0.4466 -0.9026 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16 22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012009156 -934.180284823200 -8.24937 6.47402 -1.77535 13.10039 -13.06823 0.03215 1.10911 -0.87723 0.23188 1.79071 4.55163 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6091,-1.1485,.0512;1.9307,-1.5378,-.0977;.1347,-.6212,-1.163;-.1929,-2.2297,.4298;.5337,-.1133,1.1269;.7125,.9089,.8205;-.3187,-.0989,1.6788;1.3765,1.2829,-2.4153;-2.0274,-2.1593,.5168;-1.7136,.1875,2.3425;-2.3246,-.4919,2.022;.7728,2.209,.4084;-.1594,2.4794,.323;-1.9853,1.01,1.8995;1.1808,2.2166,-.5002;1.9152,1.9278,-1.95;2.7262,1.4331,-1.705;-2.9227,-1.8042,.6326;-3.5121,-2.5554,.7187;-2.0438,2.2598,.433;-2.6446,3.0051,.3835;-2.3256,1.6092,-.261;3.9336,.3191,-1.0387;4.3165,.6543,-.2256;3.4097,-.4475,-.7735;-2.6637,.3284,-1.2614;-2.9826,-.4074,-.7152;-1.7994,.0271,-1.5641; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.0311080129 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 1.908e-02 Time for diagonalization 0.013 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 0.028 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 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.4365909287 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 1.904e-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 0.011 sec Total time needed 0.025 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.741564 -0.368704 -0.405544 -0.391780 -0.802786 0.515103 0.505441 0.429583 0.471949 -0.871613 0.446555 -0.902604 0.457242 0.449733 0.470488 -0.862675 0.460182 -0.869519 0.441750 -0.886334 0.434307 0.463592 -0.847574 0.430044 0.462078 -0.870532 0.450200 0.449853 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2584 9.3687 9.4055 9.3918 8.8028 0.4849 0.4946 0.5704 0.5281 8.8716 0.5534 8.9026 0.5428 0.5503 0.5295 8.8627 0.5398 8.8695 0.5582 8.8863 0.5657 0.5364 8.8476 0.5700 0.5379 8.8705 0.5498 0.5501 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7416 -0.3687 -0.4055 -0.3918 -0.8028 0.5151 0.5054 0.4296 0.4719 -0.8716 0.4466 -0.9026 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17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012024732 -934.180301955444 -8.23228 6.43330 -1.79898 13.03367 -12.99916 0.03451 1.20619 -0.98455 0.22163 1.81291 4.60806 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6091,-1.1437,.0425;1.9273,-1.5403,-.1071;.1375,-.6133,-1.1696;-.1982,-2.2212,.4209;.5407,-.1107,1.1206;.7155,.9129,.813;-.3106,-.0967,1.6744;1.3908,1.297,-2.4206;-2.0328,-2.1534,.519;-1.7037,.1896,2.3398;-2.3179,-.4905,2.0273;.7715,2.2086,.4017;-.1615,2.4764,.3169;-1.9754,1.0105,1.8927;1.1813,2.2185,-.5067;1.9291,1.9367,-1.9467;2.7373,1.4382,-1.6986;-2.929,-1.8025,.6419;-3.5127,-2.5583,.7308;-2.0425,2.2516,.4329;-2.6441,2.997,.3882;-2.3312,1.6006,-.258;3.9297,.3181,-1.0231;4.3057,.6422,-.2023;3.3999,-.4492,-.7717;-2.6759,.3197,-1.2588;-2.9887,-.4157,-.7082;-1.8154,.0215,-1.5744; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.4104849792 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 1.903e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.741508 -0.368555 -0.405162 -0.391791 -0.803042 0.515088 0.505349 0.429715 0.471832 -0.871580 0.446467 -0.902692 0.457166 0.449813 0.470557 -0.862885 0.460242 -0.869415 0.441677 -0.886134 0.434368 0.463462 -0.847744 0.430063 0.462205 -0.870490 0.450255 0.449721 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2585 9.3686 9.4052 9.3918 8.8030 0.4849 0.4947 0.5703 0.5282 8.8716 0.5535 8.9027 0.5428 0.5502 0.5294 8.8629 0.5398 8.8694 0.5583 8.8861 0.5656 0.5365 8.8477 0.5699 0.5378 8.8705 0.5497 0.5503 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7415 -0.3686 -0.4052 -0.3918 -0.8030 0.5151 0.5053 0.4297 0.4718 -0.8716 0.4465 -0.9027 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16 22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012023322 -934.180311872656 -8.23024 6.43929 -1.79095 13.03381 -12.99816 0.03566 1.21144 -0.99339 0.21805 1.80453 4.58675 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.609,-1.1434,.0385;1.9267,-1.5432,-.1104;.139,-.6119,-1.1733;-.2006,-2.2195,.4168;.5411,-.1095,1.1172;.7151,.9147,.8091;-.3078,-.0977,1.6739;1.3966,1.2978,-2.4214;-2.0334,-2.1522,.5234;-1.702,.1887,2.3446;-2.3163,-.4914,2.0326;.7713,2.2111,.3976;-.1619,2.4781,.3117;-1.9749,1.0092,1.8982;1.1841,2.2212,-.5096;1.9324,1.9382,-1.9474;2.7387,1.4395,-1.6937;-2.9299,-1.8015,.6433;-3.5125,-2.558,.7326;-2.0431,2.2501,.4341;-2.647,2.9934,.3903;-2.3295,1.6,-.2576;3.9274,.3167,-1.0192;4.3018,.6407,-.1978;3.3965,-.4497,-.7679;-2.6774,.3184,-1.2606;-2.9895,-.4166,-.7095;-1.8181,.0202,-1.5786; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.2431147520 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 1.907e-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 0.012 sec Total time needed 0.026 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.742459 -0.368865 -0.404683 -0.391896 -0.803539 0.514964 0.505229 0.429884 0.471674 -0.871275 0.446241 -0.902723 0.457214 0.449694 0.470602 -0.862956 0.460160 -0.869373 0.441520 -0.885972 0.434320 0.463311 -0.847823 0.430014 0.462368 -0.870421 0.450272 0.449598 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2575 9.3689 9.4047 9.3919 8.8035 0.4850 0.4948 0.5701 0.5283 8.8713 0.5538 8.9027 0.5428 0.5503 0.5294 8.8630 0.5398 8.8694 0.5585 8.8860 0.5657 0.5367 8.8478 0.5700 0.5376 8.8704 0.5497 0.5504 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7425 -0.3689 -0.4047 -0.3919 -0.8035 0.5150 0.5052 0.4299 0.4717 -0.8713 0.4462 -0.9027 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19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012018625 -934.180316700411 -8.22573 6.43910 -1.78663 13.03034 -12.99657 0.03377 1.24967 -1.02426 0.22542 1.80111 4.57806 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6081,-1.1425,.0339;1.925,-1.5465,-.1154;.1393,-.6097,-1.1775;-.204,-2.2166,.4132;.5435,-.1081,1.1125;.7158,.9167,.8037;-.3034,-.0974,1.6719;1.4032,1.3038,-2.4254;-2.0348,-2.1508,.5226;-1.6972,.1888,2.3473;-2.3124,-.4912,2.0374;.7708,2.2128,.3945;-.1625,2.4784,.307;-1.9707,1.0085,1.8998;1.1863,2.2243,-.5117;1.9381,1.9413,-1.9462;2.7426,1.4398,-1.692;-2.931,-1.8011,.6479;-3.5131,-2.558,.7363;-2.0437,2.2478,.4332;-2.6497,2.9895,.392;-2.3319,1.597,-.2571;3.9253,.316,-1.0111;4.2962,.6378,-.1872;3.3938,-.4517,-.7641;-2.6821,.3159,-1.2603;-2.9921,-.4191,-.7078;-1.8237,.0178,-1.5808; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.1845329396 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 1.906e-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 0.023 sec Total time needed 0.038 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.742679 -0.369210 -0.404520 -0.391977 -0.803672 0.514960 0.505205 0.429868 0.471628 -0.871156 0.446215 -0.902650 0.457288 0.449515 0.470830 -0.862969 0.460337 -0.869418 0.441469 -0.885929 0.434268 0.463280 -0.848060 0.430036 0.462526 -0.870251 0.450186 0.449522 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2573 9.3692 9.4045 9.3920 8.8037 0.4850 0.4948 0.5701 0.5284 8.8712 0.5538 8.9027 0.5427 0.5505 0.5292 8.8630 0.5397 8.8694 0.5585 8.8859 0.5657 0.5367 8.8481 0.5700 0.5375 8.8703 0.5498 0.5505 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7427 -0.3692 -0.4045 -0.3920 -0.8037 0.5150 0.5052 0.4299 0.4716 -0.8712 0.4462 -0.9027 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16 22 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.012016166 -934.180318663918 -8.21671 6.43039 -1.78633 13.02134 -12.98915 0.03219 1.28200 -1.06175 0.22025 1.80014 4.57560 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6081,-1.1425,.0339;1.925,-1.5465,-.1154;.1393,-.6097,-1.1775;-.204,-2.2166,.4132;.5435,-.1081,1.1125;.7158,.9167,.8037;-.3034,-.0974,1.6719;1.4032,1.3038,-2.4254;-2.0348,-2.1508,.5226;-1.6972,.1888,2.3473;-2.3124,-.4912,2.0374;.7708,2.2128,.3945;-.1625,2.4784,.307;-1.9707,1.0085,1.8998;1.1863,2.2243,-.5117;1.9381,1.9413,-1.9462;2.7426,1.4398,-1.692;-2.931,-1.8011,.6479;-3.5131,-2.558,.7363;-2.0437,2.2478,.4332;-2.6497,2.9895,.392;-2.3319,1.597,-.2571;3.9253,.316,-1.0111;4.2962,.6378,-.1872;3.3938,-.4517,-.7641;-2.6821,.3159,-1.2603;-2.9921,-.4191,-.7078;-1.8237,.0178,-1.5808; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.1845329396 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 1.906e-02 Time for diagonalization 0.013 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 0.025 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 4 195.8014096 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