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:-.4672,-1.2693,.0748;.4705,-2.2944,.2082;-.1233,-.5329,-1.1017;-1.7526,-1.7367,-.0446;-.3699,-.3893,1.2662;.5203,.1911,1.4253;-1.2183,.0674,1.6226;2.1577,1.8112,-1.1864;-3.4721,.2218,-.6762;-2.4473,.7736,2.0731;-2.9341,.9857,1.2359;1.6858,.8968,1.5692;1.7343,1.5745,.8364;-3.0251,.2144,2.5978;2.4031,.2671,1.3946;1.7688,2.4493,-.5557;.8711,2.6122,-.8676;-3.4772,1.1231,-.3425;-2.759,1.5706,-.8248;-1.1129,1.9362,-1.6617;-.7454,1.0458,-1.5357;-1.1764,2.068,-2.6104;2.7204,.2773,-2.0211;1.905,-.1992,-2.1979;3.128,-.2327,-1.3078;3.117,-1.3115,.422;2.2928,-1.8169,.3635;3.7817,-1.9138,.7618; 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 953.0073732631 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 1.790e-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 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:-.4672,-1.2693,.0748;.4705,-2.2944,.2082;-.1233,-.5329,-1.1017;-1.7526,-1.7367,-.0446;-.3699,-.3893,1.2662;.5203,.1911,1.4253;-1.2183,.0674,1.6226;2.1577,1.8112,-1.1864;-3.4721,.2218,-.6762;-2.4473,.7736,2.0731;-2.9341,.9857,1.2359;1.6858,.8968,1.5692;1.7343,1.5745,.8364;-3.0251,.2144,2.5978;2.4031,.2671,1.3946;1.7688,2.4493,-.5557;.8711,2.6122,-.8676;-3.4772,1.1231,-.3425;-2.759,1.5706,-.8248;-1.1129,1.9362,-1.6617;-.7454,1.0458,-1.5357;-1.1764,2.068,-2.6104;2.7204,.2773,-2.0211;1.905,-.1992,-2.1979;3.128,-.2327,-1.3078;3.117,-1.3115,.422;2.2928,-1.8169,.3635;3.7817,-1.9138,.7618; -934.26412420 953.00737326 -1887.27149746 -3193.66225448 1306.39075702 -1862.87367201 928.60954781 2.00608929 56.000177593519 56.000177593519 112.000355187038 -59.246560924215 -5.080141876801 -64.326702801016 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -682.2292 -681.9185 -681.7049 -531.2647 -531.2067 -531.1127 -530.8533 -530.7367 -530.6540 -530.4643 -530.2138 -192.5370 -35.9500 -34.6916 -34.5938 -31.5736 -31.2453 -31.2218 -30.9577 -30.6216 -30.5154 -30.3585 -29.9801 -18.0677 -17.6688 -17.2464 -17.2320 -16.8133 -16.5501 -16.4978 -16.3088 -16.1734 -16.0157 -15.5866 -15.2480 -13.7974 -13.5795 -13.3958 -13.3341 -13.0361 -12.9175 -12.6310 -12.5669 -12.4697 -12.3027 -12.1253 -11.8384 -11.7821 -11.2967 -11.0160 -10.9070 -10.8045 -10.4965 -10.3763 -10.2701 -9.9264 2.0619 2.6731 3.3293 4.1119 4.2489 4.8591 5.5147 6.0646 6.2532 6.8169 7.1766 7.2856 7.7026 8.2090 8.2927 8.6652 8.8264 9.3185 10.2989 10.6963 11.7363 12.5237 14.3069 14.7808 21.0426 22.0455 22.4837 22.7188 23.2333 23.5189 23.7320 24.0448 24.1293 24.5830 24.8776 25.1859 25.4818 25.7593 25.9335 26.2842 26.5755 26.8315 27.2374 27.8770 28.0099 28.1805 28.5879 28.6939 29.5180 29.7540 30.0759 30.1069 30.5020 30.7759 31.1870 31.4598 31.5590 32.1572 32.4098 32.7551 33.0041 33.2070 33.3300 33.8737 34.0946 34.4150 34.7528 35.3341 35.6228 35.9629 36.4562 36.7338 36.7941 37.2643 37.6749 38.2849 39.2109 39.9056 40.9569 41.4581 41.9463 44.7124 45.7211 45.8512 46.8430 47.3150 47.3761 47.4699 47.6651 47.7407 47.7745 47.8928 47.9675 48.0659 48.1570 48.1974 48.2966 48.5067 48.5578 48.6496 48.6736 48.8025 48.8284 49.0065 49.2788 49.4825 50.0890 50.9608 51.3372 51.7761 52.0876 52.5815 52.9324 53.1099 53.3405 53.7134 54.3583 56.1208 56.2349 60.6406 65.3212 65.9195 66.3474 66.8687 67.5728 67.9569 68.4568 68.7493 68.9916 69.3979 69.8420 72.6759 73.0828 73.3379 73.9052 74.4447 74.8901 75.3962 78.0855 81.5886 83.0307 87.6624 88.6589 89.4704 270.2489 687.1927 688.8026 690.6188 691.2561 692.4964 694.2208 695.7202 698.9639 889.7715 891.5711 899.0463 -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 0.747433 -0.383983 -0.422160 -0.365498 -0.818058 0.519311 0.516593 0.447633 0.436337 -0.864513 0.470611 -0.892555 0.472041 0.436304 0.451377 -0.875542 0.433163 -0.856310 0.455175 -0.863130 0.461932 0.432382 -0.851586 0.428885 0.443561 -0.867362 0.468314 0.439644 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 4.2526 9.3840 9.4222 9.3655 8.8181 0.4807 0.4834 0.5524 0.5637 8.8645 0.5294 8.8926 0.5280 0.5637 0.5486 8.8755 0.5668 8.8563 0.5448 8.8631 0.5381 0.5676 8.8516 0.5711 0.5564 8.8674 0.5317 0.5604 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 0.7474 -0.3840 -0.4222 -0.3655 -0.8181 0.5193 0.5166 0.4476 0.4363 -0.8645 0.4706 -0.8926 0.4720 0.4363 0.4514 -0.8755 0.4332 -0.8563 0.4552 -0.8631 0.4619 0.4324 -0.8516 0.4289 0.4436 -0.8674 0.4683 0.4396 3.5889 1.0321 0.9905 1.0455 1.7996 0.7458 0.7577 0.8220 0.7972 1.6970 0.8025 1.6850 0.8065 0.7917 0.8095 1.6743 0.8174 1.6931 0.8105 1.6828 0.8024 0.7952 1.6832 0.8103 0.8131 1.6828 0.7912 0.7902 3.5889 1.0321 0.9905 1.0455 1.7996 0.7458 0.7577 0.8220 0.7972 1.6970 0.8025 1.6850 0.8065 0.7917 0.8095 1.6743 0.8174 1.6931 0.8105 1.6828 0.8024 0.7952 1.6832 0.8103 0.8131 1.6828 0.7912 0.7902 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 0.9064 0.8069 0.9965 0.7807 0.1090 0.4470 0.5118 0.2900 0.2357 0.6853 0.1349 0.7821 0.6307 0.7892 0.1700 0.6139 0.7162 0.1902 0.7555 0.6966 0.1146 0.6801 0.7950 0.7790 0.7354 0.6953 0.7880 0 1 0 2 0 3 0 4 2 20 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011860831 -934.177831391507 4.82904 -4.84623 -0.01719 13.20663 -13.87752 -0.67089 0.24269 -0.61083 -0.36814 0.76545 1.94561 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:-.4677,-1.2684,.0751;.4694,-2.2935,.2101;-.1228,-.5331,-1.1019;-1.7525,-1.7362,-.0432;-.3693,-.3874,1.2652;.52,.1939,1.4233;-1.2176,.0674,1.6231;2.1587,1.8128,-1.1873;-3.4738,.2211,-.6768;-2.4477,.7724,2.0727;-2.9345,.9826,1.2354;1.6857,.8978,1.5676;1.7365,1.5741,.8344;-3.0246,.212,2.5959;2.4014,.2662,1.3942;1.7708,2.4504,-.5557;.8728,2.6129,-.8658;-3.4776,1.1228,-.3433;-2.7591,1.5703,-.8255;-1.1107,1.9376,-1.6602;-.7452,1.0464,-1.5357;-1.1778,2.0695,-2.6082;2.7176,.2762,-2.0192;1.9031,-.2009,-2.1968;3.1271,-.2353,-1.3078;3.1169,-1.3117,.422;2.2936,-1.819,.3627;3.7826,-1.9116,.7628; 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 953.1732369164 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 1.788e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.064 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:-.4677,-1.2684,.0751;.4694,-2.2935,.2101;-.1228,-.5331,-1.1019;-1.7525,-1.7362,-.0432;-.3693,-.3874,1.2652;.52,.1939,1.4233;-1.2176,.0674,1.6231;2.1587,1.8128,-1.1873;-3.4738,.2211,-.6768;-2.4477,.7724,2.0727;-2.9345,.9826,1.2354;1.6857,.8978,1.5676;1.7365,1.5741,.8344;-3.0246,.212,2.5959;2.4014,.2662,1.3942;1.7708,2.4504,-.5557;.8728,2.6129,-.8658;-3.4776,1.1228,-.3433;-2.7591,1.5703,-.8255;-1.1107,1.9376,-1.6602;-.7452,1.0464,-1.5357;-1.1778,2.0695,-2.6082;2.7176,.2762,-2.0192;1.9031,-.2009,-2.1968;3.1271,-.2353,-1.3078;3.1169,-1.3117,.422;2.2936,-1.819,.3627;3.7826,-1.9116,.7628; -934.26415361 953.17323692 -1887.43739053 -3193.99645756 1306.55906704 -1862.88394177 928.61978816 2.00607823 56.000176695564 56.000176695564 112.000353391128 -59.247833633394 -5.080272853155 -64.328106486549 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -682.2266 -681.9123 -681.7084 -531.2653 -531.2055 -531.1094 -530.8519 -530.7380 -530.6494 -530.4591 -530.2088 -192.5320 -35.9500 -34.6898 -34.5960 -31.5775 -31.2468 -31.2242 -30.9609 -30.6212 -30.5137 -30.3599 -29.9795 -18.0683 -17.6737 -17.2485 -17.2347 -16.8138 -16.5513 -16.5002 -16.3094 -16.1728 -16.0155 -15.5866 -15.2494 -13.7962 -13.5781 -13.3940 -13.3309 -13.0367 -12.9170 -12.6294 -12.5669 -12.4694 -12.3032 -12.1251 -11.8358 -11.7811 -11.2948 -11.0161 -10.9072 -10.8033 -10.4964 -10.3767 -10.2674 -9.9223 2.0661 2.6750 3.3339 4.1170 4.2503 4.8683 5.5198 6.0708 6.2543 6.8156 7.1809 7.2892 7.7044 8.2156 8.2938 8.6676 8.8302 9.3251 10.3114 10.6975 11.7447 12.5323 14.3107 14.7906 21.0389 22.0479 22.4861 22.7241 23.2370 23.5239 23.7360 24.0485 24.1353 24.5891 24.8863 25.1846 25.4751 25.7619 25.9401 26.2910 26.5751 26.8320 27.2425 27.8790 28.0130 28.1827 28.5893 28.6968 29.5199 29.7619 30.0734 30.1139 30.5022 30.7752 31.1922 31.4594 31.5626 32.1629 32.4080 32.7627 33.0063 33.2101 33.3337 33.8778 34.0938 34.4217 34.7551 35.3414 35.6201 35.9695 36.4513 36.7420 36.7959 37.2694 37.6685 38.2990 39.2124 39.9045 40.9590 41.4591 41.9492 44.7244 45.7167 45.8644 46.8456 47.3122 47.3778 47.4724 47.6641 47.7403 47.7752 47.8873 47.9680 48.0669 48.1619 48.1971 48.2975 48.5112 48.5614 48.6517 48.6760 48.8012 48.8340 49.0170 49.2804 49.5007 50.0953 50.9708 51.3330 51.7801 52.0933 52.5838 52.9381 53.1094 53.3483 53.7160 54.3560 56.1241 56.2401 60.6555 65.3286 65.9202 66.3507 66.8702 67.5678 67.9700 68.4673 68.7765 69.0031 69.4191 69.8576 72.6826 73.0582 73.3342 73.9163 74.4618 74.8875 75.4472 78.1151 81.6253 83.0469 87.6709 88.6790 89.4704 270.2658 687.1944 688.7957 690.6232 691.2587 692.4928 694.2277 695.7384 698.9724 889.7729 891.5791 899.0592 -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 0.746689 -0.383869 -0.422172 -0.365177 -0.817943 0.519426 0.516611 0.447832 0.436286 -0.864445 0.470506 -0.892669 0.472063 0.436254 0.451386 -0.875572 0.433278 -0.856126 0.455012 -0.863047 0.461928 0.432365 -0.851943 0.428994 0.443587 -0.867238 0.468315 0.439666 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 4.2533 9.3839 9.4222 9.3652 8.8179 0.4806 0.4834 0.5522 0.5637 8.8644 0.5295 8.8927 0.5279 0.5637 0.5486 8.8756 0.5667 8.8561 0.5450 8.8630 0.5381 0.5676 8.8519 0.5710 0.5564 8.8672 0.5317 0.5603 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 0.7467 -0.3839 -0.4222 -0.3652 -0.8179 0.5194 0.5166 0.4478 0.4363 -0.8644 0.4705 -0.8927 0.4721 0.4363 0.4514 -0.8756 0.4333 -0.8561 0.4550 -0.8630 0.4619 0.4324 -0.8519 0.4290 0.4436 -0.8672 0.4683 0.4397 3.5899 1.0321 0.9905 1.0459 1.7995 0.7456 0.7577 0.8217 0.7972 1.6970 0.8027 1.6848 0.8065 0.7917 0.8096 1.6744 0.8173 1.6932 0.8107 1.6828 0.8024 0.7952 1.6828 0.8103 0.8131 1.6830 0.7911 0.7902 3.5899 1.0321 0.9905 1.0459 1.7995 0.7456 0.7577 0.8217 0.7972 1.6970 0.8027 1.6848 0.8065 0.7917 0.8096 1.6744 0.8173 1.6932 0.8107 1.6828 0.8024 0.7952 1.6828 0.8103 0.8131 1.6830 0.7911 0.7902 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 0.9067 0.8069 0.9969 0.7809 0.1089 0.4468 0.5120 0.2902 0.2355 0.6854 0.1346 0.7821 0.6309 0.7892 0.1699 0.6137 0.7162 0.1905 0.7555 0.6967 0.1146 0.6802 0.7950 0.7788 0.7353 0.6954 0.7880 0 1 0 2 0 3 0 4 2 20 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011863947 -934.177837232965 4.82953 -4.84796 -0.01842 13.19662 -13.87313 -0.67651 0.23391 -0.60575 -0.37184 0.77219 1.96275 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:-.4682,-1.268,.0753;.4679,-2.2939,.2109;-.1234,-.5344,-1.1026;-1.753,-1.7354,-.0416;-.3686,-.3854,1.2638;.5208,.1959,1.4218;-1.2167,.0676,1.6233;2.1602,1.8126,-1.1879;-3.4752,.2197,-.6782;-2.4488,.7702,2.073;-2.9342,.9823,1.2355;1.6864,.899,1.5653;1.7377,1.5754,.8325;-3.0263,.2076,2.593;2.401,.2663,1.3916;1.775,2.4521,-.5566;.8767,2.6157,-.8649;-3.4791,1.121,-.3436;-2.7599,1.5695,-.8237;-1.1119,1.9381,-1.6588;-.7424,1.0485,-1.5351;-1.1777,2.0716,-2.6064;2.7163,.2736,-2.0195;1.9,-.2012,-2.1944;3.1247,-.2359,-1.3061;3.117,-1.3126,.4215;2.2939,-1.8207,.3645;3.7836,-1.91,.7648; 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 953.1384980318 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 1.788e-02 Time for diagonalization 0.038 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 0.063 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:-.4682,-1.268,.0753;.4679,-2.2939,.2109;-.1234,-.5344,-1.1026;-1.753,-1.7354,-.0416;-.3686,-.3854,1.2638;.5208,.1959,1.4218;-1.2167,.0676,1.6233;2.1602,1.8126,-1.1879;-3.4752,.2197,-.6782;-2.4488,.7702,2.073;-2.9342,.9823,1.2355;1.6864,.899,1.5653;1.7377,1.5754,.8325;-3.0263,.2076,2.593;2.401,.2663,1.3916;1.775,2.4521,-.5566;.8767,2.6157,-.8649;-3.4791,1.121,-.3436;-2.7599,1.5695,-.8237;-1.1119,1.9381,-1.6588;-.7424,1.0485,-1.5351;-1.1777,2.0716,-2.6064;2.7163,.2736,-2.0195;1.9,-.2012,-2.1944;3.1247,-.2359,-1.3061;3.117,-1.3126,.4215;2.2939,-1.8207,.3645;3.7836,-1.91,.7648; -934.26413375 953.13849803 -1887.40263178 -3193.91813197 1306.51550018 -1862.88558066 928.62144690 2.00607641 56.000179836162 56.000179836162 112.000359672324 -59.248107396220 -5.080278583404 -64.328385979625 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -682.2265 -681.9108 -681.7077 -531.2695 -531.2042 -531.1087 -530.8488 -530.7345 -530.6537 -530.4575 -530.2198 -192.5302 -35.9506 -34.6897 -34.5961 -31.5809 -31.2501 -31.2246 -30.9619 -30.6243 -30.5132 -30.3618 -29.9888 -18.0694 -17.6797 -17.2493 -17.2408 -16.8116 -16.5498 -16.5082 -16.3117 -16.1784 -16.0206 -15.5882 -15.2500 -13.7979 -13.5780 -13.3941 -13.3309 -13.0367 -12.9197 -12.6273 -12.5670 -12.4709 -12.3042 -12.1250 -11.8402 -11.7817 -11.2946 -11.0200 -10.9077 -10.8038 -10.4968 -10.3760 -10.2694 -9.9312 2.0634 2.6739 3.3339 4.1170 4.2536 4.8649 5.5147 6.0684 6.2490 6.8175 7.1826 7.2972 7.7070 8.2059 8.2901 8.6651 8.8260 9.3211 10.3124 10.6982 11.7504 12.5316 14.3103 14.7970 21.0283 22.0521 22.4827 22.7251 23.2392 23.5267 23.7330 24.0503 24.1351 24.5870 24.8904 25.1843 25.4741 25.7570 25.9332 26.2836 26.5724 26.8320 27.2430 27.8762 28.0126 28.1838 28.5874 28.6918 29.5186 29.7619 30.0736 30.1053 30.5011 30.7729 31.1891 31.4629 31.5599 32.1637 32.4103 32.7604 33.0033 33.2059 33.3338 33.8763 34.0921 34.4221 34.7551 35.3361 35.6144 35.9708 36.4499 36.7440 36.7964 37.2712 37.6718 38.3031 39.2195 39.9179 40.9573 41.4537 41.9548 44.7289 45.7166 45.8781 46.8446 47.3103 47.3804 47.4729 47.6617 47.7413 47.7718 47.8878 47.9695 48.0639 48.1572 48.1979 48.2960 48.5108 48.5601 48.6515 48.6691 48.7978 48.8305 49.0215 49.2788 49.5070 50.0903 50.9690 51.3344 51.7746 52.0930 52.5785 52.9452 53.1030 53.3528 53.7103 54.3606 56.1213 56.2421 60.6641 65.3328 65.9215 66.3479 66.8696 67.5529 67.9569 68.4574 68.7647 69.0021 69.4186 69.8653 72.6872 73.0726 73.3218 73.9067 74.4539 74.8732 75.4602 78.1236 81.6410 83.0502 87.6761 88.6901 89.4683 270.2751 687.1918 688.7932 690.6262 691.2482 692.4966 694.2178 695.7368 698.9705 889.7706 891.5832 899.0641 -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 0.746297 -0.383852 -0.422173 -0.364897 -0.817956 0.519440 0.516659 0.447712 0.436343 -0.864409 0.470411 -0.892652 0.472005 0.436251 0.451321 -0.875156 0.433132 -0.856237 0.455074 -0.863075 0.461810 0.432398 -0.852113 0.429024 0.443633 -0.867173 0.468370 0.439816 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 4.2537 9.3839 9.4222 9.3649 8.8180 0.4806 0.4833 0.5523 0.5637 8.8644 0.5296 8.8927 0.5280 0.5637 0.5487 8.8752 0.5669 8.8562 0.5449 8.8631 0.5382 0.5676 8.8521 0.5710 0.5564 8.8672 0.5316 0.5602 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 0.7463 -0.3839 -0.4222 -0.3649 -0.8180 0.5194 0.5167 0.4477 0.4363 -0.8644 0.4704 -0.8927 0.4720 0.4363 0.4513 -0.8752 0.4331 -0.8562 0.4551 -0.8631 0.4618 0.4324 -0.8521 0.4290 0.4436 -0.8672 0.4684 0.4398 3.5904 1.0321 0.9905 1.0462 1.7994 0.7456 0.7577 0.8219 0.7972 1.6971 0.8028 1.6847 0.8066 0.7917 0.8097 1.6748 0.8173 1.6931 0.8106 1.6825 0.8026 0.7951 1.6827 0.8104 0.8131 1.6832 0.7911 0.7901 3.5904 1.0321 0.9905 1.0462 1.7994 0.7456 0.7577 0.8219 0.7972 1.6971 0.8028 1.6847 0.8066 0.7917 0.8097 1.6748 0.8173 1.6931 0.8106 1.6825 0.8026 0.7951 1.6827 0.8104 0.8131 1.6832 0.7911 0.7901 -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 0.9069 0.8068 0.9973 0.7808 0.1087 0.4466 0.5122 0.2903 0.2353 0.6854 0.1348 0.7821 0.6311 0.7892 0.1698 0.6137 0.7161 0.1906 0.7558 0.6968 0.1145 0.6805 0.7950 0.7786 0.7352 0.6955 0.7878 0 1 0 2 0 3 0 4 2 20 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011864525 -934.177840685861 4.83724 -4.85150 -0.01426 13.20206 -13.87243 -0.67037 0.23579 -0.60120 -0.36541 0.76363 1.94098 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:-.4682,-1.268,.0753;.4679,-2.2939,.2109;-.1234,-.5344,-1.1026;-1.753,-1.7354,-.0416;-.3686,-.3854,1.2638;.5208,.1959,1.4218;-1.2167,.0676,1.6233;2.1602,1.8126,-1.1879;-3.4752,.2197,-.6782;-2.4488,.7702,2.073;-2.9342,.9823,1.2355;1.6864,.899,1.5653;1.7377,1.5754,.8325;-3.0263,.2076,2.593;2.401,.2663,1.3916;1.775,2.4521,-.5566;.8767,2.6157,-.8649;-3.4791,1.121,-.3436;-2.7599,1.5695,-.8237;-1.1119,1.9381,-1.6588;-.7424,1.0485,-1.5351;-1.1777,2.0716,-2.6064;2.7163,.2736,-2.0195;1.9,-.2012,-2.1944;3.1247,-.2359,-1.3061;3.117,-1.3126,.4215;2.2939,-1.8207,.3645;3.7836,-1.91,.7648; 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 953.1384980318 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 1.788e-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 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:-.4682,-1.268,.0753;.4679,-2.2939,.2109;-.1234,-.5344,-1.1026;-1.753,-1.7354,-.0416;-.3686,-.3854,1.2638;.5208,.1959,1.4218;-1.2167,.0676,1.6233;2.1602,1.8126,-1.1879;-3.4752,.2197,-.6782;-2.4488,.7702,2.073;-2.9342,.9823,1.2355;1.6864,.899,1.5653;1.7377,1.5754,.8325;-3.0263,.2076,2.593;2.401,.2663,1.3916;1.775,2.4521,-.5566;.8767,2.6157,-.8649;-3.4791,1.121,-.3436;-2.7599,1.5695,-.8237;-1.1119,1.9381,-1.6588;-.7424,1.0485,-1.5351;-1.1777,2.0716,-2.6064;2.7163,.2736,-2.0195;1.9,-.2012,-2.1944;3.1247,-.2359,-1.3061;3.117,-1.3126,.4215;2.2939,-1.8207,.3645;3.7836,-1.91,.7648; -934.26413741 953.13849803 -1887.40263545 -3193.91854324 1306.51590780 -1862.88581936 928.62168195 2.00607616 56.000179838143 56.000179838143 112.000359676287 -59.248114289029 -5.080278842528 -64.328393131558 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -682.2267 -681.9103 -681.7076 -531.2704 -531.2043 -531.1104 -530.8499 -530.7350 -530.6545 -530.4568 -530.2194 -192.5303 -35.9505 -34.6897 -34.5960 -31.5815 -31.2503 -31.2247 -30.9622 -30.6244 -30.5131 -30.3620 -29.9889 -18.0696 -17.6802 -17.2494 -17.2411 -16.8120 -16.5499 -16.5086 -16.3117 -16.1785 -16.0206 -15.5882 -15.2500 -13.7981 -13.5782 -13.3942 -13.3310 -13.0366 -12.9199 -12.6274 -12.5671 -12.4711 -12.3042 -12.1251 -11.8402 -11.7816 -11.2951 -11.0203 -10.9078 -10.8043 -10.4971 -10.3763 -10.2693 -9.9311 2.0633 2.6738 3.3339 4.1170 4.2536 4.8647 5.5145 6.0684 6.2488 6.8174 7.1824 7.2972 7.7069 8.2058 8.2900 8.6648 8.8258 9.3210 10.3120 10.6980 11.7501 12.5315 14.3102 14.7969 21.0280 22.0520 22.4825 22.7250 23.2391 23.5266 23.7328 24.0502 24.1351 24.5869 24.8903 25.1842 25.4741 25.7569 25.9330 26.2835 26.5723 26.8319 27.2430 27.8761 28.0125 28.1836 28.5872 28.6917 29.5185 29.7618 30.0735 30.1053 30.5010 30.7727 31.1890 31.4628 31.5597 32.1637 32.4103 32.7603 33.0032 33.2057 33.3337 33.8763 34.0920 34.4220 34.7551 35.3361 35.6144 35.9707 36.4499 36.7440 36.7965 37.2712 37.6719 38.3030 39.2193 39.9178 40.9572 41.4536 41.9546 44.7287 45.7166 45.8781 46.8445 47.3100 47.3803 47.4728 47.6615 47.7412 47.7717 47.8875 47.9692 48.0637 48.1571 48.1977 48.2958 48.5107 48.5600 48.6515 48.6691 48.7978 48.8304 49.0213 49.2787 49.5066 50.0900 50.9689 51.3342 51.7744 52.0928 52.5783 52.9449 53.1028 53.3525 53.7101 54.3606 56.1213 56.2419 60.6638 65.3328 65.9214 66.3478 66.8695 67.5527 67.9568 68.4572 68.7644 69.0019 69.4184 69.8651 72.6873 73.0726 73.3216 73.9067 74.4536 74.8731 75.4599 78.1231 81.6405 83.0498 87.6760 88.6901 89.4684 270.2750 687.1916 688.7929 690.6260 691.2477 692.4967 694.2174 695.7363 698.9692 889.7706 891.5834 899.0643 -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 0.746299 -0.383845 -0.422175 -0.364895 -0.817978 0.519444 0.516667 0.447707 0.436347 -0.864422 0.470416 -0.892659 0.472007 0.436258 0.451325 -0.875145 0.433127 -0.856244 0.455076 -0.863074 0.461808 0.432399 -0.852103 0.429020 0.443629 -0.867185 0.468372 0.439822 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 4.2537 9.3838 9.4222 9.3649 8.8180 0.4806 0.4833 0.5523 0.5637 8.8644 0.5296 8.8927 0.5280 0.5637 0.5487 8.8751 0.5669 8.8562 0.5449 8.8631 0.5382 0.5676 8.8521 0.5710 0.5564 8.8672 0.5316 0.5602 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 0.7463 -0.3838 -0.4222 -0.3649 -0.8180 0.5194 0.5167 0.4477 0.4363 -0.8644 0.4704 -0.8927 0.4720 0.4363 0.4513 -0.8751 0.4331 -0.8562 0.4551 -0.8631 0.4618 0.4324 -0.8521 0.4290 0.4436 -0.8672 0.4684 0.4398 3.5904 1.0321 0.9905 1.0462 1.7994 0.7456 0.7577 0.8219 0.7972 1.6971 0.8028 1.6847 0.8066 0.7917 0.8097 1.6748 0.8173 1.6931 0.8106 1.6825 0.8026 0.7951 1.6827 0.8104 0.8131 1.6832 0.7911 0.7900 3.5904 1.0321 0.9905 1.0462 1.7994 0.7456 0.7577 0.8219 0.7972 1.6971 0.8028 1.6847 0.8066 0.7917 0.8097 1.6748 0.8173 1.6931 0.8106 1.6825 0.8026 0.7951 1.6827 0.8104 0.8131 1.6832 0.7911 0.7900 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 0.9069 0.8068 0.9973 0.7808 0.1087 0.4466 0.5122 0.2903 0.2353 0.6854 0.1348 0.7821 0.6311 0.7892 0.1698 0.6137 0.7161 0.1906 0.7559 0.6968 0.1145 0.6805 0.7950 0.7786 0.7352 0.6955 0.7878 0 1 0 2 0 3 0 4 2 20 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011864525 -934.177844348442 4.83724 -4.85149 -0.01425 13.20206 -13.87251 -0.67045 0.23579 -0.60128 -0.36549 0.76373 1.94125