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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7885,.4454,.3469;-.5158,.989,.4389;1.6811,1.4634,.0939;1.0954,-.2672,1.4844;.8348,-.5232,-.8172;.4001,-1.4529,-.6794;.5829,-.1451,-1.7269;-.4611,2.9386,-1.3001;-2.4236,.1398,2.9273;-.1093,-2.1653,2.3897;.1669,.5221,-3.0509;.1476,1.4818,-2.8313;-.2567,-2.7472,-.4783;-.5741,-2.7627,.4708;-.7176,.2918,-3.3437;.3373,-3.4942,-.5805;-2.455,-.3155,2.0839;-1.9049,.212,1.4897;.1798,3.017,-2.0127;1.0253,2.9768,-1.5536;-.9098,-2.5679,2.0406;-1.5787,-1.8527,2.1029; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.7946263112 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 2.015e-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 0.014 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7885,.4454,.3469;-.5158,.989,.4389;1.6811,1.4634,.0939;1.0954,-.2672,1.4844;.8348,-.5232,-.8172;.4001,-1.4529,-.6794;.5829,-.1451,-1.7269;-.4611,2.9386,-1.3001;-2.4236,.1398,2.9273;-.1093,-2.1653,2.3897;.1669,.5221,-3.0509;.1476,1.4818,-2.8313;-.2567,-2.7472,-.4783;-.5741,-2.7627,.4708;-.7176,.2918,-3.3437;.3373,-3.4942,-.5805;-2.455,-.3155,2.0839;-1.9049,.212,1.4897;.1798,3.017,-2.0127;1.0253,2.9768,-1.5536;-.9098,-2.5679,2.0406;-1.5787,-1.8527,2.1029; -781.68792952 675.79462631 -1457.48255583 -2430.28313014 972.80057432 -1558.69613044 777.00820092 2.00602275 45.999961560269 45.999961560269 91.999923120538 -49.229841492059 -4.184365436442 -53.414206928500 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9499 -681.6314 -681.5790 -531.4077 -531.0865 -531.0237 -530.8775 -530.7082 -530.4400 -192.3912 -35.7616 -34.4920 -34.4086 -31.7760 -31.2341 -30.9619 -30.7941 -30.6516 -30.2056 -17.8835 -17.8247 -16.9468 -16.7904 -16.7003 -16.6830 -16.2786 -16.0141 -15.4080 -15.1110 -13.8095 -13.4798 -13.1408 -13.0841 -12.8163 -12.6833 -12.4456 -12.3153 -12.0534 -11.8578 -11.5790 -11.4192 -10.9129 -10.7663 -10.6141 -10.4234 -10.2188 2.5581 3.0211 3.5741 3.9540 4.6654 5.3163 6.0197 6.6611 7.1737 7.7374 8.1093 8.2852 8.6503 9.0720 9.9231 10.4128 11.0694 12.8212 14.4544 14.9327 21.5057 22.0519 22.2115 22.9535 23.3729 23.8963 24.2878 24.8637 24.9306 25.1966 25.7461 26.2352 26.6507 26.8603 27.1241 27.6825 27.8995 28.4026 29.6518 29.6670 29.9792 30.5858 30.8983 30.9674 31.5277 31.7602 31.8878 32.1569 32.8943 33.1762 33.4420 33.5282 33.7661 34.2405 34.5095 34.7983 35.4239 35.8451 36.5698 37.0790 37.4371 37.6857 38.6129 39.7722 39.9834 41.3035 41.8562 45.0384 45.7367 46.1495 46.7293 47.1843 47.3788 47.6625 47.8133 47.8347 47.8973 47.9832 48.0463 48.1219 48.1730 48.3901 48.4828 48.5815 48.7775 48.9348 49.0358 49.4180 50.4785 51.3795 52.0916 52.3786 52.6366 53.3033 53.7371 56.2166 57.5279 59.6284 64.6483 66.4881 66.7317 67.5943 67.9148 68.1099 68.8334 69.5020 69.7645 72.0975 73.4342 73.6842 74.3004 75.2678 76.2551 80.1641 82.4570 88.2601 88.8857 89.4240 270.1563 687.3119 688.4462 691.3070 693.2094 695.2082 698.0119 890.1805 892.1006 899.7500 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730490 -0.415331 -0.370715 -0.374311 -0.807866 0.514139 0.512136 0.444099 0.427462 0.434910 -0.859968 0.465480 -0.876613 0.474840 0.434374 0.435451 -0.849546 0.459531 -0.826741 0.454629 -0.868223 0.461773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2695 9.4153 9.3707 9.3743 8.8079 0.4859 0.4879 0.5559 0.5725 0.5651 8.8600 0.5345 8.8766 0.5252 0.5656 0.5645 8.8495 0.5405 8.8267 0.5454 8.8682 0.5382 5.0000 9.0000 9.0000 9.0000 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 0.7305 -0.4153 -0.3707 -0.3743 -0.8079 0.5141 0.5121 0.4441 0.4275 0.4349 -0.8600 0.4655 -0.8766 0.4748 0.4344 0.4355 -0.8495 0.4595 -0.8267 0.4546 -0.8682 0.4618 3.6216 0.9939 1.0400 1.0354 1.8233 0.7583 0.7619 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 3.6216 0.9939 1.0400 1.0354 1.8233 0.7583 0.7619 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8554 0.9748 0.9728 0.7252 0.5053 0.5400 0.2457 0.2147 0.7758 0.7991 0.7776 0.6519 0.7911 0.1529 0.6045 0.7898 0.1948 0.7126 0.1413 0.7582 0.6695 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 16 21 18 19 20 21 -0.008165627 -781.620651554825 -7.99279 7.36863 -0.62416 -6.02325 5.91278 -0.11047 -4.79922 4.61585 -0.18337 0.65985 1.67721 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7891,.4452,.3466;-.5152,.9886,.4393;1.6815,1.4633,.0934;1.0965,-.2675,1.4838;.8352,-.5234,-.8176;.4003,-1.453,-.6797;.5829,-.1452,-1.7271;-.4628,2.9386,-1.3013;-2.4244,.1402,2.9268;-.1089,-2.165,2.3887;.1672,.5222,-3.0512;.1475,1.4818,-2.8307;-.2569,-2.7473,-.4788;-.5748,-2.7615,.4702;-.7172,.2917,-3.3437;.3371,-3.4944,-.5795;-2.4548,-.3156,2.0837;-1.905,.2121,1.4893;.1801,3.0174,-2.0123;1.0245,2.9757,-1.551;-.9097,-2.5675,2.0402;-1.5792,-1.853,2.1056; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.7913113764 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 2.015e-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 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7891,.4452,.3466;-.5152,.9886,.4393;1.6815,1.4633,.0934;1.0965,-.2675,1.4838;.8352,-.5234,-.8176;.4003,-1.453,-.6797;.5829,-.1452,-1.7271;-.4628,2.9386,-1.3013;-2.4244,.1402,2.9268;-.1089,-2.165,2.3887;.1672,.5222,-3.0512;.1475,1.4818,-2.8307;-.2569,-2.7473,-.4788;-.5748,-2.7615,.4702;-.7172,.2917,-3.3437;.3371,-3.4944,-.5795;-2.4548,-.3156,2.0837;-1.905,.2121,1.4893;.1801,3.0174,-2.0123;1.0245,2.9757,-1.551;-.9097,-2.5675,2.0402;-1.5792,-1.853,2.1056; -781.68794229 675.79131138 -1457.47925366 -2430.27493082 972.79567715 -1558.69608314 777.00814085 2.00602285 45.999960650774 45.999960650774 91.999921301548 -49.229791295436 -4.184360792729 -53.414152088164 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9491 -681.6318 -681.5854 -531.4083 -531.0824 -531.0243 -530.8779 -530.7078 -530.4447 -192.3921 -35.7630 -34.4922 -34.4114 -31.7771 -31.2323 -30.9618 -30.7943 -30.6522 -30.2070 -17.8844 -17.8254 -16.9469 -16.7897 -16.6983 -16.6840 -16.2801 -16.0152 -15.4092 -15.1124 -13.8093 -13.4792 -13.1416 -13.0847 -12.8174 -12.6830 -12.4471 -12.3169 -12.0537 -11.8587 -11.5806 -11.4201 -10.9123 -10.7661 -10.6145 -10.4250 -10.2197 2.5572 3.0208 3.5743 3.9538 4.6646 5.3174 6.0184 6.6607 7.1742 7.7368 8.1080 8.2865 8.6485 9.0701 9.9234 10.4120 11.0681 12.8196 14.4540 14.9320 21.5058 22.0497 22.2117 22.9539 23.3728 23.8952 24.2906 24.8655 24.9306 25.1951 25.7446 26.2343 26.6484 26.8581 27.1247 27.6836 27.8998 28.4047 29.6505 29.6656 29.9781 30.5865 30.8959 30.9687 31.5266 31.7560 31.8868 32.1592 32.8940 33.1745 33.4424 33.5290 33.7661 34.2387 34.5077 34.7963 35.4204 35.8431 36.5688 37.0791 37.4354 37.6844 38.6163 39.7798 39.9865 41.3026 41.8555 45.0359 45.7383 46.1505 46.7296 47.1840 47.3785 47.6612 47.8135 47.8344 47.8997 47.9840 48.0449 48.1222 48.1725 48.3878 48.4832 48.5813 48.7773 48.9346 49.0369 49.4171 50.4755 51.3773 52.0931 52.3789 52.6371 53.3025 53.7323 56.2175 57.5236 59.6276 64.6469 66.4859 66.7315 67.5941 67.9112 68.1102 68.8330 69.4989 69.7628 72.0912 73.4266 73.6840 74.3036 75.2711 76.2527 80.1595 82.4553 88.2572 88.8864 89.4252 270.1561 687.3143 688.4440 691.3070 693.2086 695.2052 698.0116 890.1798 892.0981 899.7478 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730470 -0.415342 -0.370662 -0.374274 -0.807844 0.514137 0.512108 0.443984 0.427448 0.434929 -0.859923 0.465435 -0.876594 0.474848 0.434360 0.435457 -0.849556 0.459526 -0.826708 0.454679 -0.868263 0.461783 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2695 9.4153 9.3707 9.3743 8.8078 0.4859 0.4879 0.5560 0.5726 0.5651 8.8599 0.5346 8.8766 0.5252 0.5656 0.5645 8.8496 0.5405 8.8267 0.5453 8.8683 0.5382 5.0000 9.0000 9.0000 9.0000 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 0.7305 -0.4153 -0.3707 -0.3743 -0.8078 0.5141 0.5121 0.4440 0.4274 0.4349 -0.8599 0.4654 -0.8766 0.4748 0.4344 0.4355 -0.8496 0.4595 -0.8267 0.4547 -0.8683 0.4618 3.6216 0.9939 1.0401 1.0354 1.8233 0.7583 0.7620 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 3.6216 0.9939 1.0401 1.0354 1.8233 0.7583 0.7620 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8555 0.9748 0.9728 0.7251 0.5053 0.5400 0.2457 0.2147 0.7760 0.7991 0.7776 0.6519 0.7911 0.1529 0.6046 0.7898 0.1948 0.7126 0.1412 0.7581 0.6696 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 16 21 18 19 20 21 -0.008165562 -781.620656839916 -8.00141 7.37261 -0.62880 -6.02210 5.91057 -0.11154 -4.79447 4.61508 -0.17939 0.66333 1.68605 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5833,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7472,-.4784;-.5738,-2.7622,.4708;-.7173,.2917,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8527,2.1036; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.7920557946 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 2.015e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5833,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7472,-.4784;-.5738,-2.7622,.4708;-.7173,.2917,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8527,2.1036; -781.68794055 675.79205579 -1457.47999634 -2430.27670372 972.79670738 -1558.69611049 777.00816994 2.00602281 45.999961205419 45.999961205419 91.999922410838 -49.229797138406 -4.184356442546 -53.414153580952 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 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-11.4201 -10.9132 -10.7668 -10.6143 -10.4238 -10.2193 2.5576 3.0209 3.5738 3.9540 4.6651 5.3158 6.0189 6.6604 7.1735 7.7370 8.1084 8.2863 8.6492 9.0706 9.9224 10.4119 11.0684 12.8202 14.4546 14.9324 21.5056 22.0516 22.2122 22.9530 23.3737 23.8955 24.2900 24.8649 24.9297 25.1968 25.7462 26.2332 26.6489 26.8600 27.1246 27.6812 27.8992 28.4043 29.6518 29.6661 29.9783 30.5852 30.8977 30.9670 31.5268 31.7587 31.8873 32.1567 32.8939 33.1745 33.4429 33.5274 33.7659 34.2394 34.5085 34.7967 35.4237 35.8446 36.5694 37.0791 37.4359 37.6848 38.6157 39.7759 39.9845 41.3027 41.8559 45.0370 45.7378 46.1503 46.7288 47.1839 47.3787 47.6613 47.8133 47.8342 47.8979 47.9835 48.0451 48.1220 48.1734 48.3891 48.4834 48.5811 48.7763 48.9347 49.0362 49.4159 50.4776 51.3791 52.0923 52.3787 52.6370 53.3030 53.7348 56.2176 57.5266 59.6277 64.6454 66.4856 66.7317 67.5944 67.9108 68.1083 68.8349 69.5006 69.7642 72.0922 73.4321 73.6848 74.2990 75.2675 76.2518 80.1598 82.4563 88.2584 88.8866 89.4257 270.1565 687.3100 688.4444 691.3052 693.2067 695.2084 698.0110 890.1802 892.1007 899.7499 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730452 -0.415343 -0.370650 -0.374266 -0.807843 0.514127 0.512114 0.444035 0.427457 0.434923 -0.859935 0.465451 -0.876573 0.474827 0.434371 0.435444 -0.849558 0.459514 -0.826761 0.454679 -0.868228 0.461765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2695 9.4153 9.3707 9.3743 8.8078 0.4859 0.4879 0.5560 0.5725 0.5651 8.8599 0.5345 8.8766 0.5252 0.5656 0.5646 8.8496 0.5405 8.8268 0.5453 8.8682 0.5382 5.0000 9.0000 9.0000 9.0000 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 0.7305 -0.4153 -0.3707 -0.3743 -0.8078 0.5141 0.5121 0.4440 0.4275 0.4349 -0.8599 0.4655 -0.8766 0.4748 0.4344 0.4354 -0.8496 0.4595 -0.8268 0.4547 -0.8682 0.4618 3.6216 0.9939 1.0401 1.0354 1.8234 0.7584 0.7620 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 3.6216 0.9939 1.0401 1.0354 1.8234 0.7584 0.7620 0.7911 0.7982 0.8028 1.6961 0.8057 1.6801 0.8009 0.7931 0.7923 1.6851 0.8004 1.7270 0.7876 1.6889 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8555 0.9748 0.9728 0.7251 0.5053 0.5400 0.2457 0.2147 0.7759 0.7991 0.7776 0.6519 0.7911 0.1529 0.6046 0.7898 0.1948 0.7126 0.1412 0.7581 0.6696 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 16 21 18 19 20 21 -0.008165543 -781.620658535329 -8.00115 7.37518 -0.62597 -6.02032 5.90993 -0.11038 -4.79619 4.61383 -0.18236 0.66127 1.68082 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5833,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7472,-.4784;-.5738,-2.7622,.4708;-.7173,.2917,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8527,2.1036; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 675.7920557946 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 2.015e-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 0.010 sec Total time needed 0.022 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5833,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7472,-.4784;-.5738,-2.7622,.4708;-.7173,.2917,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8527,2.1036; -781.68794013 675.79205579 -1457.47999592 -2430.27666519 972.79666927 -1558.69608832 777.00814819 2.00602284 45.999961204923 45.999961204923 91.999922409847 -49.229798122748 -4.184356937725 -53.414155060472 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 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